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Combined display of all available logs of VASP Wiki. You can narrow down the view by selecting a log type, the username (case-sensitive), or the affected page (also case-sensitive).
- 10:00, 11 August 2022 Miranda.henrique talk contribs created page PHON NEDOS (Created page with "{{DISPLAYTITLE:PHON_NEDOS}} {{TAGDEF|PHON_NEDOS| [integer] }} {{DEF|PHON_NEDOS|2000|}} Description: {{TAG|PHON_NEDOS}} sets the number of frequency points to use in the compu...")
- 07:17, 11 August 2022 Huebsch talk contribs deleted page Precision, symmetry and POSCAR (content was: "VASP determines the symmetry of the system from the {{FILE| POSCAR}} file. It is a common mistake, to enter the positions with insufficient precision (too few digits). To make the best use of the symmetry routines in VASP, it is strongly recommended to specify the positions (and lattice parameters) in the {{FILE| POSCAR}} file with at least 7 significant digits (but preferably more). Internal tests for symmetry operations are done against a user-supplied value, specified by {{...")
- 06:27, 11 August 2022 Huebsch talk contribs moved page Construction:POSCAR to POSCAR without leaving a redirect
- 06:27, 11 August 2022 Huebsch talk contribs deleted page POSCAR (Deleted to make way for move from "Construction:POSCAR")
- 14:05, 10 August 2022 User account Verdi talk contribs was created by Vaspmaster talk contribs
- 10:58, 10 August 2022 Karsai talk contribs moved page Construction:Memory requirement Machine-learned force fields to Construction:Memory requirement for machine-learned force fields
- 10:46, 10 August 2022 Karsai talk contribs created page Construction:Memory requirement Machine-learned force fields (Created page with "==Performance and memory usage== The machine learning code is parallelized using MPI. It is most efficient if scaLAPACK is used, since storing (and working on) large matrices...")
- 10:06, 10 August 2022 Jona talk contribs created page Construction:NpT ensemble (Created page with "The NpT ensemble (isothermal-isobaric ensemble) is a statistical ensemble that is used to study material properties under the conditions of a const...")
- 12:56, 2 August 2022 Miranda.henrique talk contribs moved page Construction:Phonons from density-functional-perturbation theory to Phonons from density-functional-perturbation theory
- 09:51, 2 August 2022 Miranda.henrique talk contribs moved page Construction:Computing the phonon dispersion to Computing the phonon dispersion
- 14:48, 1 August 2022 Miranda.henrique talk contribs created page Static linear response: theory (Created page with "Let’s consider three types of static perturbations # atomic displacements <math display="inline">u_m</math> # homogeneous strains <math display="inline">\eta_j</math> with...")
- 09:38, 1 August 2022 Miranda.henrique talk contribs created page Phonons: Theory (Created page with "To understand them we start by looking at the Taylor expansion of the total energy (<math>E</math>) around the set of equilibrium positions of the nuclei (<math>\{\mathbf{R}^0...")
- 10:40, 27 July 2022 Karsai talk contribs created page File:ERR BEEF CTIFOR vs MD step.png
- 10:40, 27 July 2022 Karsai talk contribs uploaded File:ERR BEEF CTIFOR vs MD step.png
- 09:12, 26 July 2022 Miranda.henrique talk contribs moved page Diffcult to converge systems to Difficult to converge systems
- 07:55, 26 July 2022 Schlipf talk contribs created page File:Bad process binding.png
- 07:55, 26 July 2022 Schlipf talk contribs uploaded File:Bad process binding.png
- 07:55, 26 July 2022 Schlipf talk contribs created page File:Good process binding.png
- 07:55, 26 July 2022 Schlipf talk contribs uploaded File:Good process binding.png
- 07:41, 26 July 2022 Schlipf talk contribs created page File:Communication2.png
- 07:41, 26 July 2022 Schlipf talk contribs uploaded File:Communication2.png
- 07:40, 26 July 2022 Schlipf talk contribs uploaded a new version of File:Communication.png
- 07:35, 26 July 2022 Schlipf talk contribs created page File:Communication.png
- 07:35, 26 July 2022 Schlipf talk contribs uploaded File:Communication.png
- 15:59, 20 July 2022 Tal talk contribs created page File:Bsefatband.png
- 15:59, 20 July 2022 Tal talk contribs uploaded File:Bsefatband.png
- 15:49, 20 July 2022 Tal talk contribs created page File:Bsefatband.pdf
- 15:49, 20 July 2022 Tal talk contribs uploaded File:Bsefatband.pdf
- 14:51, 20 July 2022 Huebsch talk contribs moved page Phonons from density-functional perturbation theory to Construction:Phonons from density-functional-perturbation theory without leaving a redirect
- 14:42, 20 July 2022 Tal talk contribs created page Construction:Plotting the BSE fatband structure (Created page with "It can be useful to inspect which electron-hole pairs contribute the most to a particular BSE eigenvector. In VASP it is possible to write the first {{TAG|NBSEEIG}} eigenvecto...")
- 13:11, 20 July 2022 Miranda.henrique talk contribs created page Phonons from density-functional perturbation theory (Created page with "In density functional theory we solve the Hamiltonian :<math> H(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle= e_{n\mathbf{k}}S(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle </math> T...")
- 12:44, 20 July 2022 Karsai talk contribs created page ML LBASIS DISCARD (Created page with "{{DISPLAYTITLE:ML_LBASIS_DISCARD}} {{TAGDEF|ML_LBASIS_DISCARD|[logical]|.FALSE.}} Description: Controls whether calculation is continued or stopped after the maximum number o...")
- 07:46, 20 July 2022 Jona talk contribs created page Construction:NVE ensemble (Created page with "Category:NVE ensemble == NVE ensemble == The NVE ensemble is a statistical ensemble that is used to study material properties under the conditions of a constant particle...")
- 20:27, 19 July 2022 Miranda.henrique talk contribs moved page Construction:Coulomb singularity to Coulomb singularity
- 19:59, 19 July 2022 Miranda.henrique talk contribs created page PHON G CUTOFF (Created page with "{{TAGDEF|PHON_G_CUTOFF| [3x3xNIONS real] }} {{DEF|PHON_G_CUTOFF|None|}} Description: {{TAG|PHON_G_CUTOFF}} sets the cutoff radius in reciprocal space used to determine the nu...")
- 15:39, 19 July 2022 Ftran talk contribs created page LVDWSCS (Created page with "{{TAGDEF|LVDWSCS|.TRUE. {{!}} .FALSE.|.TRUE.}} Description: {{TAGDEF|LVDWSCS}} decides whether to compute gradients in the calculation of the MBD dispersion energy or the SCS...")
- 15:30, 19 July 2022 Schlipf talk contribs created page LUSENCCL (Created page with "{{TAGDEF|LUSENCCL|[integer]|1 }} Description: {{TAG|LUSENCCL}} allows to deactivate the NVIDIA Collective Communications Library (NCCL) during runtime when the code was compi...")
- 15:26, 19 July 2022 Schlipf talk contribs created page NCSHMEM (Created page with "{{TAGDEF|NCORE|[integer]|1 }} Description: {{TAG|NCSHMEM}} determines the number of compute cores sharing the memory. ---- Category:PerformanceCategory:VASP6Categ...")
- 15:14, 19 July 2022 Schlipf talk contribs created page NCORES PER BAND (Created page with "{{TAGDEF|NCORES_PER_BAND|[integer]|1}} Description: {{TAG|NCORES_PER_BAND}} determines the number of compute cores that work on an individual orbital. {{NB|deprecated|Use the...")
- 14:29, 19 July 2022 Huebsch talk contribs deleted page Category:Frequency dependent dielectric properties (Unnecessary to separate frequency-dependent dielectric response from dielectric response. content was: "== Theory == *Frequency dependent dielectric properties: {{TAG|LOPTICS}}. == How to == *Frequency dependent dielectric properties: {{TAG|LOPTICS}}. ---- Frequency dependent dielectric propertiesCategory:Linear responseCategory:Dielectric properties", and the only contributor was "Karsai" (talk))
- 14:27, 19 July 2022 Miranda.henrique talk contribs created page PHON BORN CHARGES (Created page with "{{TAGDEF|PHON_BORN_CHARGES| [3x3xNIONS real] }} {{DEF|PHON_BORN_CHARGES|None|}} Description: {{TAG|PHON_BORN_CHARGES}} sets the Born effective charges to be used for the dipo...")
- 14:23, 19 July 2022 Huebsch talk contribs moved page Category:Electric Field Gradient to Category:Electric-field gradient without leaving a redirect
- 14:21, 19 July 2022 Miranda.henrique talk contribs created page PHON DIELECTRIC (Created page with "{{TAGDEF|PHON_DIELECTRIC| [3x3 real] }} {{DEF|PHON_DIELECTRIC|None|}} Description: {{TAG|PHON_DIELECTRIC}} sets the static dielectric tensor to be used for the dipole-dipole...")
- 14:17, 19 July 2022 Huebsch talk contribs deleted page Category:Calculational issues (content was: "#REDIRECT Category:Common Pitfalls", and the only contributor was "Vaspmaster" (talk))
- 14:16, 19 July 2022 Huebsch talk contribs deleted page Category:CRPA (content was: "#REDIRECT Category:Constrained-random-phase approximation", and the only contributor was "Huebsch" (talk))
- 14:10, 19 July 2022 Miranda.henrique talk contribs created page LPHON POLAR (Created page with "{{TAGDEF|LPHON_POLAR|.TRUE. {{!}} .FALSE. }} {{DEF|LPHON_POLAR|.FALSE.|}} Description: {{TAG|LPHON_POLAR}} includes dipole-dipole corrections in the computation of the phonon...")
- 13:51, 19 July 2022 Miranda.henrique talk contribs created page QPOINTS (Created page with "The {{FILE|QPOINTS}} file specifies the ('''q''' points) used to sample the Brillouin zone. This file is used in the context of phonon dispersion calculations. The format is t...")
- 13:35, 19 July 2022 Miranda.henrique talk contribs created page PHON NWRITE (Created page with "{{TAGDEF|PHON_NWRITE|.TRUE. {{!}} .FALSE. }} {{DEF|PHON_NWRITE|.FALSE.|}} Description: {{TAG|PHON_NWRITE}} Determines how much output is written to the {{FILE|OUTCAR}} file...")
- 13:18, 19 July 2022 Miranda.henrique talk contribs created page LPHON DISPERSION (Created page with "{{TAGDEF|LPHON_DISPERSION|.TRUE. {{!}} .FALSE. }} {{DEF|LPHON_DISPERSION|.FALSE.|}} Description: {{TAG|LPHON_DISPERSION}} requests the calculation of the phonon dispersion al...")
- 12:46, 19 July 2022 Huebsch talk contribs created page Constrained-random-phase approximation (Redirected page to Category:Constrained-random-phase approximation) Tag: New redirect
- 12:45, 19 July 2022 Huebsch talk contribs moved page Category:CRPA to Category:Constrained-random-phase approximation
- 12:21, 19 July 2022 Miranda.henrique talk contribs created page Construction:Computing the phonon dispersion (Created page with "After computing the force constants using the finite differences or density functional perturbation theory approaches it is possible to compute the phonon dispersion as well a...")
- 12:06, 19 July 2022 Huebsch talk contribs created page Wannier functions (Redirected page to Category:Wannier functions) Tag: New redirect
- 12:04, 19 July 2022 Huebsch talk contribs moved page Category:Wannier Functions to Category:Wannier functions without leaving a redirect
- 10:47, 19 July 2022 Miranda.henrique talk contribs deleted page Category:Lattice Vibrations (content was: "== Theoretical background == *{{TAG|Electron-phonon interactions theory}}. == How to == *<math>\Gamma</math> phonons from finite differences: {{TAG|Phonons from finite differences}}. *{{TAG|Electron-phonon interactions from Monte-Carlo sampling}}. ---- Lattice Vibrations", and the only contributor was "Karsai" (talk))
- 10:33, 19 July 2022 Huebsch talk contribs deleted page Category:Many-Body Perturbation Theory (content was: "== Theory == GW and RPA are post-DFT methods used to solve the many-body problem approximatively. RPA stands for the random-phase approximation and is often used as synonym for the adiabatic connection fluctuation dissipation theorem (ACFDT). RPA/ACFDT provides access to the correlation energy of a system and can be understood in terms of Feynman diagrams as an infinite sum of all bubble diagrams, where excitonic effects (interactions between electrons and holes) are neglect...")
- 10:02, 19 July 2022 Huebsch talk contribs created page Phonons (Redirected page to Category:Phonons) Tag: New redirect
- 09:27, 19 July 2022 Miranda.henrique talk contribs created page CUTOFF MU (Created page with "{{TAGDEF|CUTOFF_MU| [real]}} {{DEF|CUTOFF_MU| 0.8 * Fermi level of a system with {{TAG|NUM_WANN}} orbitals occupied|}} Description: {{TAG|CUTOFF_MU}} Specifies a cutoff energ...")
- 09:13, 19 July 2022 Miranda.henrique talk contribs created page CUTOFF SIGMA (Created page with "{{TAGDEF|CUTOFF_SIGMA| [real]}} {{DEF|CUTOFF_SIGMA|0.1|}} Description: {{TAG|CUTOFF_SIGMA}} Specifies a broadening <math>\sigma</math> in units of eV in for the cutoff functi...")
- 09:01, 19 July 2022 Miranda.henrique talk contribs created page CUTOFF TYPE (Created page with "{{TAGDEF|CUTOFF_TYPE|erfc {{!}} gaussian {{!}} fermi}} {{DEF|CUTOFF_TYPE|erfc|}} Description: {{TAG|CUTOFF_TYPE}} chooses the type of cutoff function to be used before perfor...")
- 08:58, 19 July 2022 Jona talk contribs created page Construction:NVT ensemble (Created page with "### NVT ensemble")
- 08:47, 19 July 2022 Karsai talk contribs deleted page Category:Dielectric Properties (content was: "== Theory == *Static dielectric matrix, ion-clamped piezoelectric tensor and the Born effective charges using density functional perturbation theory: {{TAG|LEPSILON}}. *Frequency dependent dielectric properties: {{TAG|LOPTICS}}. *Berry phases and finite electric fields: {{TAG|Berry phases and finite electric fields}}. *Calculation of X-ray abpsorption spectra (XAS): {{TAG|XAS t...", and the only contributor was "Karsai" (talk))
- 08:18, 19 July 2022 Karsai talk contribs moved page Blue moon ensemble to Blue-moon ensemble
- 08:06, 19 July 2022 Vaspmaster talk contribs deleted page Programming in VASP (content was: "This page is outdated. We are working on a new style-guide. In VASP.4.X, the module ''prec'' must be included in all subroutines, and USE prec at the beginning of all subroutines. All real and complex variables must be defined as ''REAL(q)'' and ''COMPLEX(q)'' ('''never''': ''REAL'' or ''COMPLEX''). The use of ''IMPLICIT NONE'' is strongly recommended, but currently not used in all subroutines. If you do not use ''IMPLICIT NONE'', you must use IMPLICIT REAL...")
- 08:05, 19 July 2022 Vaspmaster talk contribs undeleted page Programming in VASP (4 revisions)
- 08:04, 19 July 2022 Vaspmaster talk contribs deleted page Programming in VASP (content was: "This page is outdated. We are working on a new style-guide. In VASP.4.X, the module ''prec'' must be included in all subroutines, and USE prec at the beginning of all subroutines. All real and complex variables must be defined as ''REAL(q)'' and ''COMPLEX(q)'' ('''never''': ''REAL'' or ''COMPLEX''). The use of ''IMPLICIT NONE'' is strongly recommended, but currently not used in all subroutines. If you do not use ''IMPLICIT NONE'', you must use IMPLICIT REAL...")
- 07:48, 19 July 2022 Karsai talk contribs created page Category:Dielectric properties (Created page with "== Theory == *Static dielectric matrix, ion-clamped piezoelectric tensor and the Born effective charges using density functional perturbation theory: {{TAG|LEPSILON}}. *Freq...")
- 13:28, 18 July 2022 User account Jona talk contribs was created by Vaspmaster talk contribs
- 11:44, 11 July 2022 Huebsch talk contribs deleted page Bluemoon ensemble (content was: "In general, constrained molecular dynamics generates biased statistical averages. It can be shown that the correct average for a quantity <math>a(\xi)</math> can be obtained using the formula: :<math> a(\xi)=\frac{\langle |\mathbf{Z}|^{-1/2} a(\xi^*) \rangle_{\xi^*}}{\langle |\mathbf{Z}|^{-1/2}\rangle_{\xi^*}}, </math> where <math>\langle ... \rangle_{\xi^*}</math> stands for the...", and the only contributor was "Tbucko" (talk))
- 07:54, 2 June 2022 Schlipf talk contribs created page LH5 (Created page with "{{TAGDEF|LH5|[logical]|.FALSE.}} Description: {{TAG|LH5}} determines whether the output is written to the legacy files ({{FILE|CHGCAR}}, {{FILE|CHG}}, {{FILE|WAVECAR}}) or th...")
- 07:46, 2 June 2022 Schlipf talk contribs created page LWAVEH5 (Created page with "{{TAGDEF|LWAVE|[logical]|{{TAG|LH5}}}} Description: {{TAG|LWAVEH5}} determines whether the wavefunctions are written to {{FILE|vaspwave.h5}} file at the end of a run. == Rel...")
- 07:44, 2 June 2022 Schlipf talk contribs created page LCHARGH5 (Created page with "{{TAGDEF|LCHARGH5|[logical]|{{TAG|LH5}}}} Description: {{TAG|LCHARGH5}} determines whether the charge densities are written to {{FILE|vaspwave.h5}}. == Related tags and arti...")
- 08:15, 30 May 2022 Huebsch talk contribs deleted page Construction:Parallelization (content was: "#REDIRECT Category:Parallelization", and the only contributor was "Huebsch" (talk))
- 08:15, 30 May 2022 Huebsch talk contribs moved page Construction:Parallelization to Category:Parallelization
- 08:15, 30 May 2022 Huebsch talk contribs deleted page Category:Parallelization (Deleted to make way for move from "Construction:Parallelization")
- 09:33, 25 May 2022 Huebsch talk contribs deleted page Construction:Optimizing the parallelization (content was: "#REDIRECT Optimizing the parallelization", and the only contributor was "Huebsch" (talk))
- 09:33, 25 May 2022 Huebsch talk contribs moved page Construction:Optimizing the parallelization to Optimizing the parallelization
- 09:31, 25 May 2022 Huebsch talk contribs deleted page Hybrid MPI/OpenMP parallelization (content was: "== When to use MPI + OpenMP == When is it beneficial to run with multiple OpenMP threads per MPI rank? In fact, there are not so many cases, but we can discern at least two: #On nodes with many cores (''e.g.'' 64 or more). On such nodes the parallel efficiency of VASP may be limited by the memory bandwidth and cache size per core. These problems can be (partly) alleviated by the use of OpenMP. #When running the OpenACC port of VASP on GPUs. Execut...")
- 09:22, 25 May 2022 Huebsch talk contribs moved page Construction:Combining MPI and OpenMP to Combining MPI and OpenMP
- 09:12, 25 May 2022 Huebsch talk contribs deleted page Construction:Style-guide (content was: "#REDIRECT Construction:Wiki Style Guide", and the only contributor was "Huebsch" (talk))
- 08:59, 25 May 2022 Huebsch talk contribs moved page Memory to Category:Memory
- 08:58, 25 May 2022 Huebsch talk contribs created page Memory (Created page with "'''Memory''' can be a limiting factor for VASP calculations of large systems. However, there are some tags that can significantly reduce the '''memory''' requirements and stil...")
- 14:44, 18 May 2022 Ftran talk contribs created page Band-structure calculation using meta-GGA functionals (Created page with "Band-structure calculations for hybrid functionals require multiple steps. Below we give a step-by-step introdu...")
- 14:40, 18 May 2022 Huebsch talk contribs created page Howto (Redirected page to Category:Howto) Tag: New redirect
- 12:55, 18 May 2022 Huebsch talk contribs moved page Charge density to Category:Charge density
- 12:55, 18 May 2022 Huebsch talk contribs created page Charge density (Created blank page)
- 14:23, 16 May 2022 Kaltakm talk contribs created page Construction:DMFT BASIS (Created page with "{{DISPLAYTITLE:DMFT_BASIS}} {{TAGDEF|DMFT_BASIS|MLWF {{!}} BLOCH {{!}} LOCPROJ}} Description: Specifies which basis is used for Coulomb matrix elements in CRPA calculations....")
- 13:09, 11 May 2022 Huebsch talk contribs deleted page Construction:FOCKCORR (content was: "{{TAGDEF|FOCKCORR|[integer]|1 or 2 if {{TAG|LMAXFOCKAE}}>0 }} Description: The tag {{TAG|FOCKCORR}} determines how the Coulomb convergence corrections are applied. ---- The Coulomb potential in reciprocal space :<math>V(G)=\frac{4\pi e^2}{G^2}</math> diverges for small G vectors. To alleviate this issue and improve the convergence of the exact exchange integral with respect to supercell size (or k-point mesh density) different methods have been proposed: the auxiliary func...")
- 12:52, 11 May 2022 Huebsch talk contribs moved page Construction:Band-structure calculation using hybrid functionals to Band-structure calculation using hybrid functionals without leaving a redirect
- 09:53, 10 May 2022 Huebsch talk contribs created page Construction:Band-structure calculation using hybrid functionals (Created page with "For hybrid functionals, the Hamiltonian cannot be expressed in terms of the electronic charge density alone. Instead, the Kohn-Sham orbitals...")
- 09:17, 10 May 2022 Miranda.henrique talk contribs created page KPOINTS OPT NKBATCH (Created page with "{{DISPLAYTITLE:KPOINTS_OPT_NKBATCH}} {{TAG| KPOINTS_OPT_NKBATCH}} = [integer] Default: {{TAGDEF|KPOINTS_OPT_NKBATCH|Number of k-points in the irreducible Brillouin zone of th...")
- 08:45, 10 May 2022 Ftran talk contribs created page Construction:Coulomb singularity (Created page with "dwwd")
- 08:34, 10 May 2022 Huebsch talk contribs deleted page Construction:Hybrid functionals: formalism 2 (content was: "The hybrid functionals can be categorized into two types: unscreened and range-separated (i.e., screened), as described in more details below. Note that the hybrid functionals are implemented within the generalized KS scheme{{cite|seidl:prb:96}}. Thus the total energy is minimized with respect to the orbitals (instead of the electron density), which means that the HF exchange leads...", and the only contributor was "Ftran" (talk))
- 07:41, 10 May 2022 Ftran talk contribs created page Construction:Hybrid functionals: formalism 2 (Created page with "=== Unscreened hybrid functionals === In hybrid exchange-correlation functionals, the exchange component consists of a mixing of GGA (or meta-GGA) and Hartr...")
- 07:39, 10 May 2022 Ftran talk contribs moved page Construction:Hybrid functionals: formalism to Hybrid functionals: formalism over redirect
- 07:39, 10 May 2022 Ftran talk contribs deleted redirect Hybrid functionals: formalism by overwriting (Deleted to make way for move from "Construction:Hybrid functionals: formalism")
- 07:39, 10 May 2022 Ftran talk contribs moved page Hybrid functionals: formalism to Construction:Hybrid functionals: formalism
- 11:21, 6 May 2022 Karsai talk contribs created page ML SCLC CTIFOR (Created page with "{{DISPLAYTITLE:ML_SCLC_CTIFOR}} {{TAGDEF|ML_IREG|[real]|0.8}} Description: ---- == Related tags and articles == {{TAG|ML_LMLFF}}, ---- Category:INCAR tagCategory:Mac...")
- 09:28, 6 May 2022 Huebsch talk contribs created page Construction:Best practices for machine-learned force fields (Created page with "Using the machine-learning–force-fields method, VASP can construct force fields based on ab-initio simulations. There are many asp...")
- 15:08, 5 May 2022 Vaspmaster talk contribs created page FOCKCORR (Created page with "{{TAGDEF|FOCKCORR|[integer]|1 or 2 if {{TAG|LMAXFOCKAE}}>0 }} Description: The tag {{TAG|FOCKCORR}} determines how the Coulomb convergence corrections are applied. ---- The...")
- 10:33, 28 April 2022 Huebsch talk contribs moved page Construction:Machine-learned force fields to Category:Machine-learned force fields without leaving a redirect
- 10:33, 28 April 2022 Huebsch talk contribs deleted page Category:Machine-learned force fields (Deleted to make way for move from "Construction:Machine-learned force fields")
- 09:21, 28 April 2022 Huebsch talk contribs created page Construction:Machine-learned force fields (Created page with "'''Machine-learned force fields''' from ab-initio molecular dynamics (MD) allow capturing the underlying physics from first principles and sti...")
- 16:31, 27 April 2022 Huebsch talk contribs moved page Construction:KPOINTS to KPOINTS without leaving a redirect
- 16:31, 27 April 2022 Huebsch talk contribs deleted page KPOINTS (Deleted to make way for move from "Construction:KPOINTS")
- 14:18, 26 April 2022 Singraber talk contribs moved page Construction:Installation with OS packages to Personal computer installation
- 14:21, 18 April 2022 Tbucko talk contribs created page Blue moon ensemble (Created page with "In general, constrained molecular dynamics generates biased statistical averages. It can be shown that the correct average for a quantity <math>a(\xi)</math> can be obtained u...")
- 14:18, 18 April 2022 Tbucko talk contribs created page Bluemoon ensemble (Created page with "In general, constrained molecular dynamics generates biased statistical averages. It can be shown that the correct average for a quantity <math>a(\xi)</math> can be obtained u...")
- 15:33, 15 April 2022 Karsai talk contribs deleted page Calcprofile2D (content was: "<pre> #!/usr/bin/python from math import * def gauss_pot(x,y,x0,y0,h,w): en=h*e**(-((x-x0)**2+(y-y0)**2)/2.0/w**2) return en ff=raw_input('File name?\n') f=open(ff,'r') data=[] h=[] w=[] for line in f.readlines(): line=line.split() x=[] if (len(line)>2): for i in range(len(line)-2): x.append(float(line[i])) data.append(x) h.append(float(line[-2]))...", and the only contributor was "Karsai" (talk))
- 15:30, 15 April 2022 Karsai talk contribs deleted page Gnuplot XANES C (content was: "<pre> unset ytics set xrange [280:310] set xlabel "Energy (eV)" set ylabel "Absorption (arbitrary units)" plot "CORE_DIELECTRIC_IMAG.dat" using 1:2 with lines lw 2 ti "VASP",\ "C_PARATEC_aligned_to_VASP.dat" using 1:2 with lines ti "PAW lit",\ "C_XAS_aligned_to_VASP.dat" using 1:2 with lines ti "Exp" pause -1 </pre>", and the only contributor was "Karsai" (talk))
- 15:24, 15 April 2022 Karsai talk contribs deleted page Plot core imdiel (content was: "<pre> #!/bin/bash parallel=-1 normal=-1 all=-1 tauc=-1 trace=-1 while $# -gt 0 do key="$1" case $key in -parallel) parallel=0 ;; -normal) normal=0 ;; -trace) trace=0 ;; -tauc) tauc=0 ;; esac shift done cat > helpscript.perl <<EOF #!/bin/perl use strict; use warnings; my \$mode=shift; while(<>) { chomp;...", and the only contributor was "Karsai" (talk))
- 15:23, 15 April 2022 Karsai talk contribs deleted page Quasi harm 4x4x4 diamond create pos and run vasp (content was: "<pre> #! /bin/bash # please enter your executable path here vasp_exec=./vasp_gam #please enter the number of processors used for VASP here np=8 cp INCAR.qh INCAR for i in 6.13521592 6.27789536 6.4205748 6.56325424 6.70593368 6.84861312 6.99129256 7.133972 7.27665144 7.41933088 7.56201032 7.70468976 7.8473692 7.99004864 8.13272808 do sed "s/7.13397200/${i}/g" POSCAR.4x4x4 > PO...", and the only contributor was "Karsai" (talk))
- 15:23, 15 April 2022 Karsai talk contribs deleted page Quasi harm 4x4x4 diamond make energy vs volume plots (content was: "<pre> #!/bin/bash bandshift=0 gwrun=-1 dgbd=-1 val=-1 con=-1 gwldadiff=-1 test=-1 while $# -gt 0 do key="$1" case $key in esac shift done if [ -f "helpscript.perl" ]; then rm helpscript.perl fi cat > helpscript.perl <<EOF #!/bin/perl use strict; use warnings; my \$zahler=0; my @entropy=0; my \$ezp=0; my \$fhelmholtz=0; my \$uenergy; my \$kboltzmann=8.6...", and the only contributor was "Karsai" (talk))
- 15:22, 15 April 2022 Karsai talk contribs deleted page Quasi harm 4x4x4 diamond obtain fitting (content was: "<pre> #!/bin/bash for i in OUTTEMP_* do cp $i OUTTEMP.current #extract temperature temp=`head -n 1 OUTTEMP.current|awk '{print $3}'` #do fitting gnuplot -e "E(V)=E0+9.0/8.0*B0*V0*((V0/V)**(2.0/3.0)-1)**2 + 9.0/16.0*B0*\ (B0P-4)*V0*((V0/V)**(2.0/3.0)-1.0)**3.0 + R*((V0/V)**(2.0/3.0)-1.0)**4.0;\ B0P = 1;B0 = 1;V0 = 720;E0 = -1150;R = -1.0;fit E(x) 'OUTT...", and the only contributor was "Karsai" (talk))
- 15:18, 15 April 2022 Karsai talk contribs deleted page Extract temp cd carbon (content was: "<pre> !/bin/bash if [ -f gap_vs_temp.dat ] then rm gap_vs_temp.dat fi touch gap_vs_temp.dat counter=0 for temp in 0 100 200 300 400 500 600 700 do i="OUTCAR.T=$temp" homo1=`awk '/NELECT/ {print $3/2}' $i` homo2=`awk '/NELECT/ {print $3/2-1}' $i` homo3=`awk '/NELECT/ {print $3/2-2}' $i` lumo1=`awk '/NELECT/ {print $3/2+var+1}' $i` lumo2=`awk '/NELECT/ {pr...", and the only contributor was "Karsai" (talk))
- 15:17, 15 April 2022 Karsai talk contribs deleted page Run temperature cd carbon (content was: "<pre> #!/bin/bash # please enter your executable path here vasp_exec=./vasp_gam #please enter the number of processors used for VASP here np=8 for i in 0 100 200 300 400 500 600 700 do cp POSCAR.T\=$i. POSCAR mpirun -np $np $vasp_exec mv OUTCAR OUTCAR.T\=$i done </pre>", and the only contributor was "Karsai" (talk))
- 15:16, 15 April 2022 Karsai talk contribs deleted page Extract zpr (content was: "<pre> #!/bin/bash i="OUTCAR.T=0." j="OUTCAR.init" homo1=`awk '/NELECT/ {print $3/2}' $i` homo2=`awk '/NELECT/ {print $3/2-1}' $i` homo3=`awk '/NELECT/ {print $3/2-2}' $i` lumo1=`awk '/NELECT/ {print $3/2+var+1}' $i` lumo2=`awk '/NELECT/ {print $3/2+var+2}' $i` lumo3=`awk '/NELECT/ {print $3/2+var+3}' $i` lumo4=`awk '/NELECT/ {print $3/2+var+4}' $i` lumo5=`awk '/NELECT/ {print...", and the only contributor was "Karsai" (talk))
- 15:14, 15 April 2022 Karsai talk contribs deleted page Pair correlation script (content was: "<pre> #!/usr/bin/perl use strict; use warnings; #configuration for which ensemble average is to be calculated my $confmin=1; #starting index of configurations in XDATCAR file for pair correlation function my $confmax=20000; #last index of configurations in XDATCAR file for pair correlation function my $confskip=1; #stepsize for configuration lo...", and the only contributor was "Schlipf" (talk))
- 15:10, 15 April 2022 Karsai talk contribs deleted page FgradBM CH3Cl BM (content was: "<pre> #!/bin/bash #c equilibration period equil=2000 if [ -f "grad.dat" ]; then rm grad.dat fi touch grad.dat for i in 1 2 3 4 5 6 7 do rm rep.* j=1 while [ $j -le 100 ] do if test -f $i/report.$j then grep b_m $i/report.$j >> rep.$i.1 fi let j=j+1 done #c obtain ingredients for FE-gradfient calculation #c (cf. eq. 12 in JPCM 20, 06421...", and the only contributor was "Karsai" (talk))
- 15:09, 15 April 2022 Karsai talk contribs deleted page POSCAR CH3Cl BM (content was: "<pre> BM - POSCAR1 1.0 12.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 12.0 C H Cl 1 3 2 direct 0.5871322375157908 0.55301018027835513 0.67971406677139101 0.62447012741721697 0.62816585397463176 0.66438574150817353 0.61071464532701736 0.47956072579783432 0.64324619181721654 0.51527571900478364 0.5538828554036046 0.73866022152099475 0.44165342598948132 0.58799096227020642 0.55554878133...", and the only contributor was "Karsai" (talk))
- 15:07, 15 April 2022 Karsai talk contribs deleted page IntegrateForwar CH3Cl SG (content was: "<pre> #!/usr/bin/python import string import sys f=sys.argv[1] f=open(f,'r') r=[] g=[] for line in f.readlines(): line=string.split(line) num=len(line) if len(line)==2: r.append(float(line[0])) g.append(float(line[1])) f.close() tg=0.0 print r[0],tg for i in range(1,len(r)): gg=0.5*(r[i]-r[i-1])*(g[i]+g[i-1]) tg+=gg print r[i],tg </pre>", and the only contributor was "Karsai" (talk))
- 15:01, 15 April 2022 Karsai talk contribs deleted page Diffusion coefficient liquid Si freezing (content was: "<pre> #!/usr/bin/python import sys import re import math #setting grid for histogram potim = 3 #timestep from INCAR file readfile = open(sys.argv[1],"r") #input XDATCAR file in format XDATCAR.TEMP temp=re.sub("XDATCAR.",,sys.argv[1]) #extracts temperature from input file name z=0 #counter natoms=0...", and the only contributor was "Karsai" (talk))
- 15:50, 12 April 2022 Kaltakm talk contribs deleted page NOMEGA DUMP (content was: "{{TAGDEF|NOMEGA_DUMP|[integer]}} {{DEF|NOMEGA_DUMP|-1|}} {{NB| warning | Available as of version 6.3.1.}} Description: {{TAG|NOMEGA_DUMP}} selects the imaginary frequency point of screened potential in low-scaling GW calculations that is written to file. {{NB| mind | This tag can be used to compute W for Bethe...", and the only contributor was "Kaltakm" (talk))
- 15:50, 12 April 2022 Kaltakm talk contribs created page Construction:NOMEGA DUMP (Created page with "{{TAGDEF|NOMEGA_DUMP|[integer]}} {{DEF|NOMEGA_DUMP|-1|}} {{NB| warning | Available as of version 6.3.1.}} Description: {{TAG|NOMEGA_DUMP}} selects the imaginary frequency poin...")
- 15:42, 12 April 2022 Kaltakm talk contribs created page NOMEGA DUMP (Created page with "{{TAGDEF|NOMEGA_DUMP|[integer]}} {{DEF|NOMEGA_DUMP|-1|}} {{NB| warning | Available as of version 6.3.1.}} Description: {{TAG|NOMEGA_DUMP}} selects the imaginary frequency poin...") Tag: Visual edit: Switched
- 14:32, 11 April 2022 Huebsch talk contribs deleted page Makefile.include nv acc+omp+mkl (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf \ -D_OPENMP \ -D_OPENAC...", and the only contributor was "Vaspmaster" (talk))
- 14:31, 11 April 2022 Huebsch talk contribs deleted page Construction:Installing VASP.6.X.X deprecated (content was: "As a [https://vasp.at| license holder], you can download the source code of VASP from the [https://vasp.at| VASP Portal]. If your system fulfills the requirements, you can install VASP.6.X.X by following Step 0 – 4 in How to make VASP. == Requirements == For the compilation of VASP the following software is mandatory: * Fortran (at least F2008 compliant), C, and C++ compilers. * An implementation of the Message Passing Inter...")
- 14:06, 11 April 2022 Huebsch talk contribs created page Construction:Combining MPI and OpenMP (Created page with "VASP can be built with a combination of OpenMP threading and parallelization of MPI ranks. This is beneficial for some calculations and requires passing the desired number of...")
- 13:52, 11 April 2022 Huebsch talk contribs created page Construction:Optimizing the parallelization (Created page with "The best parallelization setup of a VASP calculation needs to be tested for each system, algorithm and computer architecture. Below, we offer gen...")
- 13:46, 11 April 2022 Huebsch talk contribs created page Transition states (Redirected page to Category:Transition States) Tag: New redirect
- 08:10, 11 April 2022 Karsai talk contribs deleted page Pair correlation function xny script (content was: "<pre> file=PCDAT awk <$file >PCDAT.xy ' NR==8 { pcskal=$1} NR==9 { pcfein=$1} NR==7 { npaco=$1} NR>=13 { line=line+1 if (line==1) s=s+1 if (line==(npaco+1)) { print " " line=0 } else { a1[line]= a1[line] + $1 a2[line]= a2[line] + $2 a3[line]= a3[line] + $3 a4[line]= a4[line] + $4 print (line-0.5)*pcfein/pcskal,$1,$2, $3, $4, $5...", and the only contributor was "Karsai" (talk))
- 07:15, 11 April 2022 Huebsch talk contribs deleted page Category:Machine Learning (content was: "This section describes the methodology used for force-field generation using machine learning. One first should checkout the theoretical background {{TAG|Machine learning force field: Theory}} together with the basic description how to run the machine learning calculations {{TAG|Machine learning force field calculations: Basics}}. Then gain some hands-on experience with the follo...", and the only contributor was "Karsai" (talk))
- 06:51, 11 April 2022 Ftran talk contribs created page DFT+U: formalism (Created page with " Three types of DFT+U approaches are available in VASP. These are the following: *{{TAG|LDAUTYPE}}=1: The rotationally invariant DFT+U introduced by Liechtenstein ''et al.''...")
- 19:16, 8 April 2022 Ftran talk contribs moved page Talk:Nonlocal van der Waals density functionals to Talk:Nonlocal vdW-DF functionals
- 19:16, 8 April 2022 Ftran talk contribs moved page Nonlocal van der Waals density functionals to Nonlocal vdW-DF functionals
- 19:09, 8 April 2022 Ftran talk contribs moved page Talk:Nonlocal van der Waals functionals to Talk:Nonlocal van der Waals density functionals
- 19:09, 8 April 2022 Ftran talk contribs moved page Nonlocal van der Waals functionals to Nonlocal van der Waals density functionals
- 19:09, 8 April 2022 Ftran talk contribs moved page Talk:VdW-DF functional of Langreth and Lundqvist et al. to Talk:Nonlocal van der Waals functionals
- 19:09, 8 April 2022 Ftran talk contribs moved page VdW-DF functional of Langreth and Lundqvist et al. to Nonlocal van der Waals functionals
- 16:32, 8 April 2022 Kaltakm talk contribs created page LDISENTANGLE (Created page with "{{TAGDEF|LDISTENTANGLE|[logical]|.FALSE.}} Description: {{TAG|LDISTENTANGLE}} selects the Constrained–random-phase–approximation_formalism#Disentangled_method|disentang...")
- 16:32, 8 April 2022 Kaltakm talk contribs deleted page LDISTENTANGLED (content was: "{{TAGDEF|LDISTENTANGLED|[logical]|.FALSE.}} Description: {{TAG|LDISTENTANGLED}} selects the disentangled cRPA method. ---- Selects the cRPA method of Miyake, Aryasetiawan and Imada{{cite|miyake:prb:80}}. Following screening are subtracted from the full RPA polarizability: ::<math>\tilde \chi^\sigma...", and the only contributor was "Kaltakm" (talk))
- 16:20, 8 April 2022 Kaltakm talk contribs created page LDISTENTANGLED (Created page with "{{TAGDEF|LDISENTANGLED|[logical]|.FALSE.}} Description: {{TAG|LWEIGHTED}} selects the Constrained–random-phase–approximation_formalism#Disentangled_method|disentangled...")
- 16:18, 8 April 2022 Kaltakm talk contribs created page LWEIGHTED (Created page with "{{TAGDEF|LWEIGHTED|[logical]|.FALSE.}} Description: {{TAG|LWEIGHTED}} selects the [[Constrained–random-phase–approximation_formalism#Weighted_method|weighted cRPA method]...")
- 14:48, 8 April 2022 Ftran talk contribs moved page Category:Van der Waals to Category:Van der Waals functionals
- 14:38, 8 April 2022 Ftran talk contribs moved page Category:MetaGGA to Category:Meta-GGA over redirect
- 14:38, 8 April 2022 Ftran talk contribs deleted redirect Category:Meta-GGA by overwriting (Deleted to make way for move from "Category:MetaGGA")
- 14:38, 8 April 2022 Ftran talk contribs moved page Category:Meta-GGA to Category:MetaGGA over redirect
- 14:38, 8 April 2022 Ftran talk contribs deleted redirect Category:MetaGGA by overwriting (Deleted to make way for move from "Category:Meta-GGA")
- 14:20, 8 April 2022 Ftran talk contribs moved page Category:MetaGGA to Category:Meta-GGA
- 13:49, 8 April 2022 Huebsch talk contribs created page Forces (Redirected page to Category:Forces) Tags: New redirect Visual edit: Switched
- 13:46, 8 April 2022 Huebsch talk contribs moved page Forces to Hellmann-Feynman forces without leaving a redirect
- 13:41, 8 April 2022 Huebsch talk contribs created page CRPA formalism (Redirected page to Constrained–random-phase–approximation formalism) Tag: New redirect
- 13:41, 8 April 2022 Huebsch talk contribs moved page Construction:Constrained random-phase approximation to Constrained–random-phase–approximation formalism without leaving a redirect
- 13:33, 8 April 2022 Karsai talk contribs deleted page Category:Machine Learned Force Fields (content was: "== Theoretical Background == *Machine learning force field: Theory. ---- Machine-learned force fields")
- 13:33, 8 April 2022 Huebsch talk contribs created page Files (Redirected page to Category:Files) Tag: New redirect
- 13:29, 8 April 2022 Huebsch talk contribs moved page Many-body perturbation theory to Category:Many-body perturbation theory
- 13:29, 8 April 2022 Huebsch talk contribs created page Many-body perturbation theory (Created page with "'''Many-body perturbation theory''' includes screening and renormalization effects beyond the density-functional theory (DFT). It is based on the Green's-function formalism an...")
- 12:52, 8 April 2022 Tal talk contribs created page LORBITALREAL (Created page with "{{TAGDEF|LORBITALREAL|.TRUE. {{!}} .FALSE.}} {{DEF|LORBITALREAL|.FALSE.|}} Description: {{TAG|LORBITALREAL}} forces VASP to make the orbitals <math> \phi({\bf r}) </math> rea...")
- 12:37, 8 April 2022 Singraber talk contribs created page Construction:Installation with OS packages (Created page with "Here you will find instructions on how to install {{VASP}} on some widely-used Linux distributions. For the sake of simplicity the suggested build processes rely as much as po...")
- 12:35, 8 April 2022 Kaltakm talk contribs created page Construction:Practical guide to constrained random-phase approximation (Created page with "The Constrained_random-phase_approximation is a method to calculate effective interactions of low-dimensional model Hamiltonians.")
- 12:30, 8 April 2022 Karsai talk contribs moved page Construction:ICORELEVEL to ICORELEVEL
- 12:30, 8 April 2022 Karsai talk contribs deleted page ICORELEVEL (Deleted to make way for move from "Construction:ICORELEVEL")
- 12:02, 8 April 2022 Huebsch talk contribs moved page Advanced molecular-dynamics sampling to Category:Advanced molecular-dynamics sampling
- 12:02, 8 April 2022 Huebsch talk contribs moved page Advances molecular-dynamics sampling to Advanced molecular-dynamics sampling without leaving a redirect
- 12:02, 8 April 2022 Huebsch talk contribs created page Advances molecular-dynamics sampling (Created page with "In a molecular-dynamics(MD) calculation, we are often interested in rare events or specific transitions. '''Advanced molecular-dynamics sampli...") Tag: Visual edit: Switched
- 12:00, 8 April 2022 Ftran talk contribs moved page Hybrid functionals theory to Hybrid functionals: formalism
- 11:53, 8 April 2022 Huebsch talk contribs deleted page Category:Hybrids (content was: "Hybrid functionals, which mix the Hartree-Fock and Kohn-Sham theories{{cite|becke:jcp:93}}, can be more accurate than semilocal methods like GGA, in particular for nonmetallic systems. They are suited for band gap calculation for instance. Hybrid functionals are available in VASP. == Theoretical background == In hybrid functionals the exchange part consists of a linear combination of Hartree-Fock (HF) and semilocal (e.g., GGA) exchange: :<math> E_{\mathrm{xc}}^{\mathrm{hybrid...")
- 11:48, 8 April 2022 Huebsch talk contribs moved page Ensemble properties to Category:Ensemble properties
- 11:48, 8 April 2022 Huebsch talk contribs created page Ensemble properties (Created page with "In a molecular-dynamics calculation, VASP simulates a specific ensemble. In principle, any property of the system can...")
- 11:34, 8 April 2022 Schlipf talk contribs moved page Construction:Parallelization to Parallelization
- 11:09, 8 April 2022 Ftran talk contribs created page Hybrid functionals theory (Created page with "=== Unscreened hybrid functionals === In hybrid exchange-correlation functionals, the exchange component consists of a mixing of GGA (or meta-GGA) and Hartr...")
- 09:55, 8 April 2022 Ftran talk contribs created page Category:Hybrid functionals (Created page with "Hybrid functionals, which mix the Hartree-Fock and Kohn-Sham theories, can be more accurate than semilocal methods like GGA, in particular for nonmetallic systems. They are pa...")
- 09:55, 8 April 2022 Karsai talk contribs created page Construction:ICORELEVEL (Created page with "{{TAGDEF|ICORELEVEL|0 {{!}} 1 {{!}} 2|0}} Description: {{TAG|ICORELEVEL}} controls whether the core energies are explicitely calculated or not and how they are calculated. -...")
- 07:28, 8 April 2022 Huebsch talk contribs created page DFT+U (Redirected page to Category:DFT+U) Tag: New redirect
- 06:51, 8 April 2022 Ftran talk contribs moved page Zab vdW to ZAB VDW
- 20:57, 7 April 2022 Vaspmaster talk contribs created page Shared memory (Created page with "VASP is mainly parallelized using MPI, and as much as practically feasible the computational work and storage demands are distributed over the MPI ranks. Unavoidably, however,...")
- 20:49, 7 April 2022 Karsai talk contribs created page Pair correlation function xny script (Created page with "<pre> if [ -f "$1" ] then file=$1 else file=PCDAT fi awk <$file >PCDAT.xy ' NR==8 { pcskal=$1} NR==9 { pcfein=$1} NR>=13 { line=line+1 if (line==1) s=s+1 if (line...")
- 17:15, 7 April 2022 Vaspmaster talk contribs created page Construction:Shared memory (Created page with "To enable shared memory one has to compile with the precompiler flag ''use_shmem''. Unlike distributed matrices the shared memory segment is allocated only once on each node a...")
- 16:02, 7 April 2022 Kaltakm talk contribs deleted page File:Crpa method comparison.png (Deleted old revision 20220407160218!Crpa_method_comparison.png)
- 16:02, 7 April 2022 Kaltakm talk contribs uploaded a new version of File:Crpa method comparison.png (disentanglement (blue), projector (red) and weighted (green) cRPA Hubbard-Kanamori interaction U)
- 15:54, 7 April 2022 Kaltakm talk contribs created page File:Crpa method comparison.png (crpa method comparison)
- 15:54, 7 April 2022 Kaltakm talk contribs uploaded File:Crpa method comparison.png (crpa method comparison)
- 14:26, 7 April 2022 Tal talk contribs created page LFXC (Created page with "{{TAGDEF|LFXC|.TRUE. {{!}} .FALSE.}} {{DEF|LFXC|.FALSE.|}} Description: {{TAG|LFXC}} enables the local exchange-correlation kernel in TD-DFT and BSE ca...")
- 13:30, 7 April 2022 Huebsch talk contribs moved page Band structure to Category:Band structure
- 13:09, 7 April 2022 Huebsch talk contribs created page Band structure (Created page with " ==Theory== ==How to== Band structureCategory:Electronic ground-state properties")
- 12:36, 7 April 2022 Huebsch talk contribs deleted page Category:BSE (content was: "== Theory == == How to == *BSE: {{TAG|BSE calculations}}. ---- BSEMany-Body Perturbation Theory")
- 12:36, 7 April 2022 Huebsch talk contribs deleted page Category:Dynamics (content was: "#REDIRECT Category:Molecular Dynamics", and the only contributor was "Karsai" (talk))
- 12:31, 7 April 2022 Huebsch talk contribs moved page BSE calculations to Bethe-Salpeter-equations calculations
- 12:21, 7 April 2022 Huebsch talk contribs moved page Construction:LTRIPLET to LTRIPLET
- 10:16, 7 April 2022 Huebsch talk contribs created page Bethe-Salpeter equations (Redirected page to Category:Bethe-Salpeter equations) Tag: New redirect
- 10:15, 7 April 2022 Huebsch talk contribs moved page Category:Bethe-Salpeter equation to Category:Bethe-Salpeter equations without leaving a redirect
- 10:12, 7 April 2022 Huebsch talk contribs created page Category:Bethe-Salpeter equation (Created page with "== Theory == == How to == == References == Bethe-Salpeter equationCategory:Many-body perturbation theory")
- 10:06, 7 April 2022 Huebsch talk contribs moved page Electronic ground-state properties to Category:Electronic ground-state properties
- 10:06, 7 April 2022 Huebsch talk contribs created page Electronic ground-state properties (Created page with " Electronic ground-state properties")
- 09:57, 7 April 2022 Huebsch talk contribs deleted page Category:LSDA+U (content was: "#REDIRECT Category:DFT+U", and the only contributor was "Ftran" (talk))
- 09:55, 7 April 2022 Huebsch talk contribs created page Density of states (Redirected page to Category:Density of states) Tag: New redirect
- 09:54, 7 April 2022 Huebsch talk contribs deleted page Category:Density of States (content was: "== Theoretical Background == == How to == ---- Category:VASPCategory:Electronic minimization")
- 09:54, 7 April 2022 Huebsch talk contribs created page Category:Density of states (Created page with "Category:VASPCategory:Electronic ground-state properties")
- 09:46, 7 April 2022 Huebsch talk contribs deleted page Category:Alpha (content was: "This category contains all features that are only available in the developer version of VASP.")
- 09:42, 7 April 2022 Huebsch talk contribs moved page Machine-learned force fields to Category:Machine-learned force fields
- 09:41, 7 April 2022 Huebsch talk contribs created page Machine-learned force fields (Created page with "This section describes the methodology used for force-field generation using machine learning. One first should checkout the theoretical background {{TAG|Machine learning forc...")
- 09:37, 7 April 2022 Huebsch talk contribs deleted page Category:Charge Density (content was: "== Theoretical Background == == How to == *Band decomposed charge densities: {{TAG|Band decomposed charge densities}}. ---- Category:VASPCategory:Electronic minimization")
- 09:29, 7 April 2022 Huebsch talk contribs moved page Molecular dynamics to Category:Molecular dynamics
- 09:29, 7 April 2022 Huebsch talk contribs created page Molecular dynamics (Created page with "To get an idea about what basically molecular dynamics is and what the main contents are we refer the reader to references {{cite|frenkel:book:1996}} and {{cite|allen:book:199...")
- 08:47, 7 April 2022 Huebsch talk contribs created page Installation (Redirected page to Category:Installation) Tag: New redirect
- 08:35, 7 April 2022 Huebsch talk contribs deleted page Category:Structural Optimization (content was: "== Theory == *Forces: {{TAG|Forces}}. == Howto == *Effect of Pulay stress on volume optimizations: {{TAG|Energy vs volume Volume relaxations and Pulay stress}}. ---- Structural Optimization", and the only contributor was "Karsai" (talk))
- 08:02, 7 April 2022 Vaspmaster talk contribs created page Construction:Toolchains (Created page with "== VASP.6.3.0 == {| class="wikitable" style="text-align: center; |- ! Compilers ! MPI ! FFT ! BLAS ! LAPACK ! ScaLAPACK ! CUDA ! HDF5 ! Other ! Remarks ! Known issues |- | int...")
- 07:48, 7 April 2022 Kaltakm talk contribs created page File:Ni d bands decoupled.png (Disentangled d states (red) of fcc Ni)
- 07:48, 7 April 2022 Kaltakm talk contribs uploaded File:Ni d bands decoupled.png (Disentangled d states (red) of fcc Ni)
- 07:45, 7 April 2022 Huebsch talk contribs moved page Ionic minimization to Category:Ionic minimization
- 07:44, 7 April 2022 Huebsch talk contribs created page Ionic minimization (Created page with "By virtue of the Born-Oppenheimer approximation, the electronic and ionic degrees of freedom are treated separately in VASP. Using the Hellmann-Feynman theorem, VASP can appro...")
- 07:38, 7 April 2022 Kaltakm talk contribs deleted page File:Ni d s bands.png (Deleted old revision 20220407073818!Ni_d_s_bands.png)
- 07:38, 7 April 2022 Kaltakm talk contribs deleted page File:Ni d s bands.png (Deleted old revision 20220407073518!Ni_d_s_bands.png)
- 07:38, 7 April 2022 Kaltakm talk contribs uploaded a new version of File:Ni d s bands.png (d (red) and s (blue) bands of fcc Ni around the Fermi energy)
- 07:35, 7 April 2022 Kaltakm talk contribs uploaded a new version of File:Ni d s bands.png (d (red) and s (blue) bands of fcc Ni around the Fermi energy)
- 07:32, 7 April 2022 Kaltakm talk contribs created page File:Ni d s bands.png (d (red) and s (blue) like bands of fcc Ni around the Fermi energy)
- 07:32, 7 April 2022 Kaltakm talk contribs uploaded File:Ni d s bands.png (d (red) and s (blue) like bands of fcc Ni around the Fermi energy)
- 07:19, 7 April 2022 Kaltakm talk contribs created page File:SrVO3 t2g bands.png (t2g states of SrVO3 form an isolated set of bands (red).)
- 07:19, 7 April 2022 Kaltakm talk contribs uploaded File:SrVO3 t2g bands.png (t2g states of SrVO3 form an isolated set of bands (red).)
- 06:59, 7 April 2022 Kaltakm talk contribs deleted page Construction:Constrained random phase approximation (content was: "The constrained random-phase approximation (CRPA) is a method that allows to calculate the effective interaction parameter U, J and J' for model Hamiltonians. The main idea is to neglect screening effects of specific '''target states''' in the screened Coulomb interaction W of the GW method. The resulting partially screened Coulo...", and the only contributor was "Kaltakm" (talk))
- 06:58, 7 April 2022 Kaltakm talk contribs created page Construction:Constrained random-phase approximation (Created page with "The constrained random-phase approximation (CRPA) is a method that allows to calculate the effective interaction parameter U, J and J' for model Hamiltonians. The main idea i...")
- 18:06, 6 April 2022 Ftran talk contribs moved page Category:LSDA+U to Category:DFT+U
- 16:41, 6 April 2022 Huebsch talk contribs moved page INCAR tag to Category:INCAR tag
- 16:41, 6 April 2022 Huebsch talk contribs created page INCAR tag (Created page with "The {{FILE|INCAR}} file is the central input file. It contains '''INCAR tags''' that specify the parameters, algorithms and settings for the VASP calc...")
- 16:32, 6 April 2022 Huebsch talk contribs deleted page Category:Electronic Minimization Methods (content was: "== Theoretical Background == *Electronic minimization: {{TAG|Algorithms used in VASP to calculate the electronic groundstate}}. **Preconditioning of residuals: {{TAG|Preconditioning}}. **Simple Davidson iteration scheme: {{TAG|Davidson iteration scheme}}. **Single band steepest descent scheme: {{TAG|Single band steepest descent scheme}}. **Efficient single band eigenvalue-minimization: {{TAG|Efficient single band eigenvalue-minimization}}. **Conjugate gradient optimization: {{T...")
- 16:31, 6 April 2022 Huebsch talk contribs created page Exchange-correlation functionals (Redirected page to Category:Exchange-correlation functionals) Tag: New redirect
- 15:42, 6 April 2022 Huebsch talk contribs created page Category:Symmetry (Created page with "VASP determines the '''symmetry''' of the structure by analyzing the ionic position and velocities given in the {{FILE|POSCAR}} file and the {{TAG|MAGMOM}} tag in the {{FILE|I...")
- 15:34, 6 April 2022 Huebsch talk contribs moved page Density Mixing to Density mixing without leaving a redirect
- 15:34, 6 April 2022 Huebsch talk contribs moved page Category:Density Mixing to Category:Density mixing without leaving a redirect
- 15:19, 6 April 2022 Huebsch talk contribs moved page PAW formalism to Projector-augmented-wave formalism
- 15:18, 6 April 2022 Huebsch talk contribs moved page PAW method to PAW formalism without leaving a redirect
- 15:10, 6 April 2022 Huebsch talk contribs moved page Category talk:PAW to Category talk:Projector-augmented-wave method
- 15:10, 6 April 2022 Huebsch talk contribs moved page Category:PAW to Category:Projector-augmented-wave method
- 14:17, 6 April 2022 Schlipf talk contribs created page Construction:KPOINTS (Created page with "The {{FILE|KPOINTS}} file is used to specify the Bloch vectors (k-points) that will be used to sample the Brillouin zone in your calculation. There are several different ways...")
- 13:53, 6 April 2022 Ftran talk contribs created page LSCALER0 (Created page with "{{TAGDEF|LSCALER0|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAGDEF|LSCALER0}} decides whether to compute gradients in the calculation of the MBD dispersion energy. ----...")
- 12:51, 6 April 2022 Singraber talk contribs created page Construction:POSCAR (Created page with "This file contains the lattice geometry and the ionic positions, optionally also starting velocities and predictor-corrector coordinates for a MD-run. The usual format is: Cu...")
- 12:46, 6 April 2022 Singraber talk contribs moved page Linking gfortran with Intel MKL to Construction:Linking gfortran with Intel MKL
- 12:45, 6 April 2022 Singraber talk contribs moved page A CentOS based installation of VASP to Construction:A CentOS based installation of VASP
- 12:45, 6 April 2022 Singraber talk contribs moved page A Fedora based installation of VASP to Construction:A Fedora based installation of VASP
- 12:45, 6 April 2022 Singraber talk contribs moved page A Ubuntu based installation of VASP to Construction:A Ubuntu based installation of VASP
- 12:32, 6 April 2022 Kaltakm talk contribs created page CRPA (Redirected page to Constrained random phase approximation) Tag: New redirect
- 12:32, 6 April 2022 Singraber talk contribs moved page A Debian based installation of VASP to Construction:A Debian based installation of VASP
- 12:29, 6 April 2022 Kaltakm talk contribs created page Construction:Constrained random phase approximation (Created page with "Give a short introduction stating the motivation and general concepts inherent to the presented theory. Then, summarize the content of the article briefly. ==First section==...")
- 11:12, 6 April 2022 Huebsch talk contribs moved page Harris Foulkes functional to Harris-Foulkes functional
- 10:18, 6 April 2022 Miranda.henrique talk contribs created page Construction:FOCKCORR (Created page with "{{TAGDEF|FOCKCORR|[integer]|1 or 2 if {{TAG|LMAXFOCKAE}}>0 }} Description: The tag {{TAG|FOCKCORR}} determines how the Coulomb convergence corrections are applied. ---- The...")
- 10:04, 6 April 2022 Karsai talk contribs undeleted page Metadynamics (7 revisions)
- 10:03, 6 April 2022 Karsai talk contribs deleted page Metadynamics (Content merged into Category:Metadynamics)
- 09:55, 6 April 2022 Huebsch talk contribs moved page Talk:Electronic minimization to Category talk:Electronic minimization
- 09:55, 6 April 2022 Huebsch talk contribs moved page Electronic minimization to Category:Electronic minimization
- 09:55, 6 April 2022 Huebsch talk contribs moved page Category talk:Electronic Minimization to Talk:Electronic minimization without leaving a redirect
- 09:55, 6 April 2022 Huebsch talk contribs moved page Category:Electronic Minimization to Electronic minimization without leaving a redirect
- 09:52, 6 April 2022 Huebsch talk contribs deleted page Category:Input Files (content was: "#REDIRECT Category:Input files", and the only contributor was "Huebsch" (talk))
- 08:24, 6 April 2022 Ftran talk contribs moved page Category talk:XC Functionals to Category talk:Exchange-correlation functionals
- 08:24, 6 April 2022 Ftran talk contribs moved page Category:XC Functionals to Category:Exchange-correlation functionals
- 08:21, 6 April 2022 Huebsch talk contribs moved page Category:Input Files to Category:Input files
- 08:21, 6 April 2022 Huebsch talk contribs deleted page Category:Input files (Deleted to make way for move from "Category:Input Files")
- 08:05, 6 April 2022 Schlipf talk contribs created page Construction:Parallelization (Created page with "For many complex problems, a single core is not enough to finish the calculation in a reasonable time. VASP makes use of parallel machines splitting the calculation into many...")
- 08:02, 6 April 2022 Huebsch talk contribs moved page Input files to Category:Input files
- 08:02, 6 April 2022 Huebsch talk contribs created page Input files (Created page with "As a minimal setup, VASP requires the user to prepare the following input files: {{FILE|INCAR}}, {{FILE|KPOINTS}}, {{FILE|POSCAR}}, and {{FILE|POTCAR}}. If present (in the d...")
- 07:59, 6 April 2022 Huebsch talk contribs moved page Category:Output Files to Category:Output files
- 07:59, 6 April 2022 Huebsch talk contribs deleted page Category:Output files (Deleted to make way for move from "Category:Output Files")
- 07:57, 6 April 2022 Huebsch talk contribs moved page Output files to Category:Output files
- 07:57, 6 April 2022 Huebsch talk contribs created page Output files (Created page with "The main output file of VASP is the {{FILE|OUTCAR}}. The {{FILE|vasprun.xml}} contains similar information but in an xml format. The {{FILE|OSZICAR}} file contains the total...")
- 07:52, 6 April 2022 Huebsch talk contribs moved page Calculation setup to Category:Calculation setup
- 07:52, 6 April 2022 Huebsch talk contribs created page Calculation setup (Created page with "After the installation, VASP can be executed in a directory. In this directory, VASP looks for input files such as the {{F...")
- 07:20, 6 April 2022 Huebsch talk contribs moved page Theory to Category:Theory
- 07:20, 6 April 2022 Huebsch talk contribs deleted page Category:Theory (Deleted to make way for move from "Theory")
- 07:19, 6 April 2022 Huebsch talk contribs created page Theory (Created page with "The Vienna ab-initio simulation package (VASP) is a computer program for atomic scale materials modeling, e.g., electronic-structure calculations and :Category:Molecular dyn...")
- 16:23, 5 April 2022 Kaltakm talk contribs created page GW method (Redirected page to GW approximation of Hedin's equations) Tag: New redirect
- 16:19, 5 April 2022 Kaltakm talk contribs deleted page Low scaling ACFDT/RPA and GW algorithms (content was: "{{Category:Low-scaling GW and RPA}}", and the only contributor was "Kaltakm" (talk))
- 16:18, 5 April 2022 Kaltakm talk contribs deleted page Memory requirements of low-scaling GW and RPA algorithms (content was: " The cubic scaling space-time RPA as well as GW algorithm require considerably more memory than the correspondong quartic-scaling implementations, two Green's functions <math>G({\bf r,r'},i\tau_n)</math> have to be stored in real-space. To reduce the memory overhead, VASP exploits Fast Fourier Transformations (FFT) to avoid storage of the matrices on the (larger) real space grid, on the one hand. The precision of the FFT can be selected with {{TAG|PRECFOCK}}, where usually the...")
- 16:04, 5 April 2022 Huebsch talk contribs deleted page References (content was: "{{cite|all}}", and the only contributor was "Schlipf" (talk))
- 12:48, 5 April 2022 Huebsch talk contribs deleted page MAchine learning force field calculations: Important algorithms (content was: "#REDIRECT Machine learning force field calculations: Important algorithms", and the only contributor was "Karsai" (talk))
- 18:28, 1 April 2022 Huebsch talk contribs deleted page Converge magnetic calculations (content was: "Hence, if you have problems to converge to a desired magnetic solution, try to calculate first the non magnetic groundstate, and continue from the generated {{TAG|WAVECAR}} and {{TAG|CHGCAR}} file. For the continuation job, you need to set {{TAG|ISPIN}} {{=}} 2 {{TAG|ICHARG}} {{=}} 1 in the {{TAG|INCAR}} file.", and the only contributor was "Schlipf" (talk))
- 15:47, 1 April 2022 Huebsch talk contribs moved page Density Mixing to Category:Density Mixing
- 15:47, 1 April 2022 Huebsch talk contribs deleted page Category:Density Mixing (Deleted to make way for move from "Density Mixing")
- 14:46, 1 April 2022 Huebsch talk contribs moved page Wannier Functions to Category:Wannier Functions
- 14:46, 1 April 2022 Huebsch talk contribs deleted page Category:Wannier Functions (Deleted to make way for move from "Wannier Functions")
- 14:42, 1 April 2022 Huebsch talk contribs created page Wannier Functions (Created blank page)
- 08:05, 30 March 2022 Schlipf talk contribs created page Construction:EFERMI (Created page with "{{TAGDEF|EFERMI|MIDGAP {{!}} LEGACY {{!}} [real]|MIDGAP}} Description: Defines how the Fermi energy is calculated in VASP. ---- For semiconducting materials, the Fermi ener...")
- 14:06, 21 March 2022 Ftran talk contribs created page VDW R0AU (Created page with "{{DISPLAYTITLE:VDW_R0AU}} {{TAGDEF|VDW_R0AU|[real (array)]}} Description: {{TAG|VDW_R0AU}} defines the <math>R_0</math> parameters (bohr) for each species defined in the {{TA...")
- 14:05, 21 March 2022 Ftran talk contribs created page VDW C6AU (Created page with "{{DISPLAYTITLE:VDW_C6AU}} {{TAGDEF|VDW_C6AU|[real (array)]}} Description: {{TAG|VDW_C6}} defines the <math>C_6</math> parameters (<math>\mathrm{Jnm}^{6}\mathrm{mol}^{-1}</mat...")
- 13:41, 21 March 2022 Ftran talk contribs created page VDW ALPHA (Created page with "{{TAGDEF|VDW_ALPHA|[real (array)]}} Description: {{TAG|VDW_ALPHA}} defines the polarizability <math>\alpha_0</math> (bohr<math>^{3}</math>) for each species defined in the {{...")
- 08:28, 17 March 2022 Kresse talk contribs created page NTEMPER (Created page with "{{TAGDEF|NTEMPER|[integer]| 200}} Description: {{TAG|NTEMPER}} specified how often temperature swaps are attempted during parallel tempering. The flag must be used in combina...")
- 08:08, 17 March 2022 Kresse talk contribs created page LTEMPER (Created page with "{{TAGDEF|LTEMPER|[logical]|.FALSE.}} Description: {{TAG|LTEMPER}} specified whether parallel tempering is used. The flag must be used in combination with {{TAG|IMAGES}}. --...")
- 09:13, 11 March 2022 Huebsch talk contribs deleted page Specific hybrid functionals (content was: "*PBE0 {{TAG|LHFCALC}} = .TRUE. :With the defaults: {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0 and {{TAG|ALDAC}}=1.0 :Using PBE {{FILE|POTCAR}} files or with the following additional entry in the {{FILE|INCAR}} file: {{TAG|GGA}} = PE <span id="HSE03"> *HSE03<ref name="heyd:jcp:03"/><ref name="heyd:jcp:04"/><ref name="heyd:jcp:06"/> {{TAG|LHFCALC}} = .TRUE. {{TAG|HFSCREEN}} = 0.3 :With the defaults: {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AE...")
- 09:12, 11 March 2022 Huebsch talk contribs deleted page Hartree-Fock and HF/DFT hybrid functionals (content was: "== Hartree-Fock exchange == The non-local Hartree-Fock exchange energy, E<sub>x</sub>, can be written as <span id="ExFock"> :<math> E_{\mathrm{x}}^{\mathrm{HF}}= -\frac{e^2}{2}\sum_{n\mathbf{k},m\mathbf{q}} f_{n\mathbf{k}} f_{m\mathbf{q}} \times \int\int d^3\mathbf{r} d^3\mathbf{r}' \frac{\psi_{n\mathbf{k}}^{*}(\mathbf{r})\psi_{m\mathbf{q}}^{*}(\mathbf{r}') \psi_{n\mathbf{k}}(\ma...", and the only contributor was "Mmars" (talk))
- 12:57, 10 March 2022 Ftran talk contribs moved page Downsampling of Hartree-Fock operator to Downsampling of the Hartree-Fock operator
- 12:39, 10 March 2022 Ftran talk contribs moved page Downsampling to Downsampling of Hartree-Fock operator
- 12:33, 10 March 2022 Ftran talk contribs created page Downsampling (Created page with "<span id="downsampling"></span> === Downsampling === Consider the description of a certain bulk system, using a supercell made up of <math>N</math> primitive cells, in such a...")
- 12:27, 10 March 2022 Ftran talk contribs created page List of hybrid functionals (Created page with "*PBE0 {{TAG|LHFCALC}} = .TRUE. :With the defaults: {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0 and {{TAG|ALDAC}}=1.0 :Using PBE {{FILE|POTCAR}} fi...")
- 14:08, 4 February 2022 Huebsch talk contribs created page Known issues (Created page with "Below we provide an incomplete list of known issues. Please mind the description to see whether the issue has been fixed. * VASP cannot be compiled with the Fujitsu compiler....")
- 12:08, 1 February 2022 Tal talk contribs created page WPLASMAI (Created page with "{{TAGDEF|WPLASMAI|[real]|0}} Description: {{TAG|WPLASMAI}} sets the imaginary part of plasma frequency in eV. ---- If {{TAG|WPLASMAI}}>0 the Drude term is added to the densit...") Tag: Visual edit: Switched
- 10:30, 21 January 2022 Ftran talk contribs created page CPARAM (Created page with "{{TAGDEF|CPARAM|[real]|0.0093}} Description: The flag {{TAG|CPARAM}} allows to specify the value of the parameter <math>C</math> in the kernel of the non-local rVV10 correlat...")
- 09:51, 21 January 2022 Ftran talk contribs created page BPARAM (Created page with "{{TAGDEF|BPARAM|[real]|6.3}} Description: The flag {{TAG|BPARAM}} allows to specify the value of the parameter <math>b</math> in the kernel of the non-local rVV10 correlation...")
- 13:48, 20 January 2022 Huebsch talk contribs moved page Construction:LSCDM to LSCDM
- 13:14, 20 January 2022 Huebsch talk contribs moved page Construction:Makefile.include to Makefile.include without leaving a redirect
- 11:49, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux pgi acc (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dqd_emulate \ -Dfock_dblbuf \ -D_OPE...", and the only contributor was "Vaspmaster" (talk))
- 11:49, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux pgi omp (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dqd_emulate \ -Dfock_dblbuf \ -D_OPE...", and the only contributor was "Vaspmaster" (talk))
- 11:47, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux pgi (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dqd_emulate \ -Dfock_dblbuf CPP = pgfortr...", and the only contributor was "Vaspmaster" (talk))
- 11:47, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux nv omp (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dqd_emulate \ -Dfock_dblbuf \ -D_OPE...", and the only contributor was "Vaspmaster" (talk))
- 11:46, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux nv acc (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dqd_emulate \ -Dfock_dblbuf \ -D_OPE...", and the only contributor was "Vaspmaster" (talk))
- 11:44, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux nv (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dqd_emulate \ -Dfock_dblbuf CPP = nvfortr...", and the only contributor was "Vaspmaster" (talk))
- 11:44, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux intel serial (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxIFC\"\ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS) FC = ifort FCL = ifort -mkl=sequential FREE = -free -names lowercase...", and the only contributor was "Vaspmaster" (talk))
- 11:44, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux intel omp (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxIFC\"\ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf \ -D_OPENMP CPP = fpp -f_com=no -free -w0...", and the only contributor was "Vaspmaster" (talk))
- 11:40, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux gnu omp (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxGNU\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf \ -D_OPENMP CPP = gcc -E -P -C -w $*$(FUFF...", and the only contributor was "Vaspmaster" (talk))
- 11:39, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux gnu (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxGNU\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf CPP = gcc -E -P -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OP...", and the only contributor was "Vaspmaster" (talk))
- 11:32, 20 January 2022 Huebsch talk contribs moved page Construction:Installing VASP.6.X.X to Installing VASP.6.X.X without leaving a redirect
- 11:32, 20 January 2022 Huebsch talk contribs moved page Talk:Installing VASP.6.X.X to Construction talk:Installing VASP.6.X.X deprecated without leaving a redirect
- 11:32, 20 January 2022 Huebsch talk contribs moved page Installing VASP.6.X.X to Construction:Installing VASP.6.X.X deprecated without leaving a redirect
- 11:29, 20 January 2022 Huebsch talk contribs moved page Construction:Compiler options to Compiler options without leaving a redirect
- 11:29, 20 January 2022 Huebsch talk contribs moved page Construction:Linking to libraries to Linking to libraries without leaving a redirect
- 11:26, 20 January 2022 Huebsch talk contribs moved page Construction:Precompiler options to Precompiler options without leaving a redirect
- 11:26, 20 January 2022 Huebsch talk contribs deleted page Precompiler options (Deleted to make way for move from "Construction:Precompiler options")
- 11:25, 20 January 2022 Huebsch talk contribs moved page Talk:Precompiler flags to Talk:Precompiler options
- 11:25, 20 January 2022 Huebsch talk contribs moved page Precompiler flags to Precompiler options
- 09:32, 20 January 2022 Huebsch talk contribs created page Construction:Linking to libraries (Created page with "The link is specified by linker variables and then the linker is invoked as: $(FCL) -o vasp ..all-objects.. $(LLIBS) $(LINK) It is mandatory to link VASP to a library for F...")
- 16:43, 19 January 2022 Huebsch talk contribs created page Construction:Installing VASP.6.X.X (Created page with "As a [https://vasp.at| license holder], you can download the source code of VASP from the [https://vasp.at| VASP Portal]. If your system fulfills the #Requirements | require...")
- 16:28, 19 January 2022 Huebsch talk contribs created page Construction:Compiler options (Created page with "The compiler options specify by compiler variables that set the compiler and compiler flags you want to use. The Fortran compiler will then be invoked as: $(FC) $(FREE) $(FF...")
- 15:11, 19 January 2022 Ftran talk contribs created page Zab vdW (Created page with "{{TAGDEF|Zab_vdW|[real]}} Description: The flag {{TAG|Zab_vdW}} determines the value of <math>Z_{ab}</math> in the kernel of the non-local vdW correlation functionals. == Rel...") Tag: Visual edit: Switched
- 15:03, 19 January 2022 Huebsch talk contribs created page Construction:Precompiler options (Created page with "Precompiler flags are used to activate/deactivate certain code features at the time of compilation, e.g., the use of MPI. Many precompiler flags are set by default in the ma...")
- 14:55, 19 January 2022 Huebsch talk contribs created page Construction:Makefile.include (Created page with "{{DISPLAYTITLE:makefile.include}} Writing a <code>makefile.include</code> file from scratch is not easy, so we suggest taking one of [[#Archetypical files|archetypical files]...")
- 10:08, 19 January 2022 Huebsch talk contribs moved page Construction:PROCAR OPT to PROCAR OPT without leaving a redirect
- 10:05, 19 January 2022 Huebsch talk contribs moved page Construction:LKPOINTS OPT to LKPOINTS OPT without leaving a redirect
- 09:56, 19 January 2022 Huebsch talk contribs moved page Construction:KPOINTS OPT to KPOINTS OPT without leaving a redirect
- 07:58, 19 January 2022 Huebsch talk contribs created page Makefile.include.fujitsu a64fx (Created page with "{{DISPLAYTITLE:makefile.include.fujitsu_a64fx}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"FJ-A64FX\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \...")
- 07:58, 19 January 2022 Huebsch talk contribs created page Makefile.include.nvhpc ompi mkl omp acc (Created page with "{{DISPLAYTITLE:makefile.include.nvhpc_ompi_mkl_omp_acc}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxNV\" \ -DMPI -DMPI_BLOCK=8000 -Duse_coll...")
- 07:56, 19 January 2022 Huebsch talk contribs created page Makefile.include.nvhpc ompi mkl omp (Created page with "{{DISPLAYTITLE:makefile.include.nvhpc_ompi_mkl_omp}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxNV\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collecti...")
- 07:55, 19 January 2022 Huebsch talk contribs created page Makefile.include.nvhpc omp acc (Created page with "{{DISPLAYTITLE:makefile.include.nvhpc_omp_acc}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxNV\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \...")
- 07:53, 19 January 2022 Huebsch talk contribs created page Makefile.include.nvhpc omp (Created page with "{{DISPLAYTITLE:makefile.include.nvhpc_omp}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxNV\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \...")
- 07:52, 19 January 2022 Huebsch talk contribs created page Makefile.include.nvhpc acc (Created page with "{{DISPLAYTITLE:makefile.include.nvhpc_acc}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxNV\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \...")
- 07:50, 19 January 2022 Huebsch talk contribs created page Makefile.include.nvhpc (Created page with "{{DISPLAYTITLE:makefile.include.nvhpc}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxNV\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \...")
- 07:48, 19 January 2022 Huebsch talk contribs created page Makefile.include.nec aurora (Created page with "{{DISPLAYTITLE:makefile.include.nec_aurora}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"SXAurora\" \ -D__NEC__ \ -D__NEC_TUNE__ \...")
- 07:47, 19 January 2022 Huebsch talk contribs created page Makefile.include.intel serial (Created page with "{{DISPLAYTITLE:makefile.include.intel_serial}} <pre> # Precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\"\ -DCACHE_SIZE=4000 \ -Davoidalloc \...")
- 07:45, 19 January 2022 Huebsch talk contribs created page Makefile.include.intel ompi mkl omp (Created page with "{{DISPLAYTITLE:makefile.include.intel_ompi_mkl_omp}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collect...")
- 07:43, 19 January 2022 Huebsch talk contribs created page Makefile.include.intel omp (Created page with "{{DISPLAYTITLE:makefile.include.intel_omp}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \...")
- 07:42, 19 January 2022 Huebsch talk contribs created page Makefile.include.intel (Created page with "{{DISPLAYTITLE:makefile.include.intel}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \...")
- 07:40, 19 January 2022 Huebsch talk contribs created page Makefile.include.gnu ompi mkl omp (Created page with "{{DISPLAYTITLE:makefile.include.gnu_ompi_mkl_omp}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxGNU\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collecti...")
- 07:36, 19 January 2022 Huebsch talk contribs created page Makefile.include.gnu ompi aocl omp (Created page with "{{DISPLAYTITLE:makefile.include.gnu_ompi_aocl_omp}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxGNU\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collecti...")
- 07:34, 19 January 2022 Huebsch talk contribs created page Makefile.include.gnu ompi aocl (Created page with "{{DISPLAYTITLE:makefile.include.gnu_ompi_aocl}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxGNU\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \...")
- 07:32, 19 January 2022 Huebsch talk contribs created page Makefile.include.gnu omp (Created page with "{{DISPLAYTITLE:makefile.include.gnu_omp}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxGNU\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \...")
- 07:31, 19 January 2022 Huebsch talk contribs created page Makefile.include.gnu (Created page with "{{DISPLAYTITLE:makefile.include.gnu}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxGNU\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \...")
- 07:28, 19 January 2022 Huebsch talk contribs created page Makefile.include.fujitsu a64fx omp (Created page with "{{DISPLAYTITLE:makefile.include.fujitsu_a64fx_omp}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"FJ-A64FX\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collecti...")
- 13:35, 17 January 2022 Ftran talk contribs moved page Construction:LIBXC1 Pn to LIBXC1 Pn over redirect
- 13:35, 17 January 2022 Ftran talk contribs deleted redirect LIBXC1 Pn by overwriting (Deleted to make way for move from "Construction:LIBXC1 Pn")
- 08:44, 17 January 2022 Huebsch talk contribs created page Construction:LKPOINTS WAN (Created page with "{{TAGDEF|LKPOINTS_WAN|.TRUE.{{!}} .FALSE.}} {{DEF|LKPOINTS_WAN|.TRUE.|if {{FILE|KPOINTS_WAN}} file is present.}} Description: {{TAG| LKPOINTS_WAN}} controlls whether VASP rea...")
- 08:31, 17 January 2022 Ftran talk contribs created page LIBXC2 Pn (Created page with "{{TAGDEF|LIBXC2_Pn|[real]}} Description: {{TAG|LIBXC2_Pn}}, where <math>n=1, 2, ...</math> allows to specify the values of the parameters of the functional implemented in Lib...")
- 08:29, 17 January 2022 Huebsch talk contribs created page Construction:KPOINTS WAN (Created page with "{{FILE|KPOINTS_WAN}} is an optional input file to obtain eigenstates and eigenenergies at the specified '''k''' points from Category:Wannier Functions. The format is the s...")
- 08:22, 17 January 2022 Ftran talk contribs moved page Construction:LTBOUNDLIBXC to LTBOUNDLIBXC
- 08:19, 17 January 2022 Ftran talk contribs moved page Construction:LIBXC2 to LIBXC2 over redirect
- 08:19, 17 January 2022 Ftran talk contribs deleted redirect LIBXC2 by overwriting (Deleted to make way for move from "Construction:LIBXC2")
- 08:19, 17 January 2022 Ftran talk contribs moved page Construction:LIBXC1 to LIBXC1 over redirect
- 08:19, 17 January 2022 Ftran talk contribs deleted redirect LIBXC1 by overwriting (Deleted to make way for move from "Construction:LIBXC1")
- 08:16, 17 January 2022 Ftran talk contribs moved page LIBXC1 to Construction:LIBXC1 over redirect
- 08:16, 17 January 2022 Ftran talk contribs deleted redirect Construction:LIBXC1 by overwriting (Deleted to make way for move from "LIBXC1")
- 08:15, 17 January 2022 Ftran talk contribs moved page Construction:LIBXC1 to LIBXC1 over redirect
- 08:15, 17 January 2022 Ftran talk contribs deleted redirect LIBXC1 by overwriting (Deleted to make way for move from "Construction:LIBXC1")
- 08:14, 17 January 2022 Ftran talk contribs moved page LIBXC2 to Construction:LIBXC2 over redirect
- 08:14, 17 January 2022 Ftran talk contribs deleted redirect Construction:LIBXC2 by overwriting (Deleted to make way for move from "LIBXC2")
- 07:45, 17 January 2022 Huebsch talk contribs deleted page TAG (Author request: content was: "{{TAGDEF|LIBXC2|[integer] or [string]}} Description: LIBXC2 specifies the correlation functional from the library of exchange-correlation functionals Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} that one wants to use. ---- LIBXC2 can be either integers or strings. A detailed explanation can be foun == Related Tags and Sections == {{TAG|LIBX...", and the only contributor was "Ftran" ([[User...)
- 07:42, 17 January 2022 Ftran talk contribs moved page LIBXC1 to Construction:LIBXC1 over redirect
- 07:42, 17 January 2022 Ftran talk contribs deleted redirect Construction:LIBXC1 by overwriting (Deleted to make way for move from "LIBXC1")
- 07:41, 17 January 2022 Ftran talk contribs moved page Construction:LIBXC1 to LIBXC1 over redirect
- 07:41, 17 January 2022 Ftran talk contribs deleted redirect LIBXC1 by overwriting (Deleted to make way for move from "Construction:LIBXC1")
- 07:35, 17 January 2022 Ftran talk contribs created page TAG (Created page with "{{TAGDEF|LIBXC2|[integer] or [string]}} Description: {{TAG|LIBXC1}} and LIBXC2 specify the functionals from the library of exchange-correlation functionals Libxc{{cit...")
- 14:16, 13 January 2022 Ftran talk contribs moved page Construction:TBOUNDLIBXC to Construction:LTBOUNDLIBXC
- 19:24, 12 January 2022 Ftran talk contribs moved page TBOUNDLIBXC to Construction:TBOUNDLIBXC over redirect
- 19:24, 12 January 2022 Ftran talk contribs deleted redirect Construction:TBOUNDLIBXC by overwriting (Deleted to make way for move from "TBOUNDLIBXC")
- 17:20, 12 January 2022 Ftran talk contribs moved page Construction:TBOUNDLIBXC to TBOUNDLIBXC over redirect
- 17:20, 12 January 2022 Ftran talk contribs deleted redirect TBOUNDLIBXC by overwriting (Deleted to make way for move from "Construction:TBOUNDLIBXC")
- 15:33, 12 January 2022 Ftran talk contribs moved page TBOUNDLIBXC to Construction:TBOUNDLIBXC
- 15:33, 12 January 2022 Ftran talk contribs created page TBOUNDLIBXC (Created page with "dwdwdw") Tag: Visual edit
- 16:19, 10 January 2022 Huebsch talk contribs created page Construction:LTRIPLET (Created page with "{{TAGDEF|LTRIPLET|.TRUE. {{!}} .FALSE.}} {{DEF|LTRIPLET|.FALSE.|}} Description: {{TAG|LTRIPLET}} selects a triplet ansatz for Bethe-Salpether-Equation (BSE) calculations. ---...")
- 08:33, 10 January 2022 Huebsch talk contribs created page Construction:PROCAR OPT (Created page with "The {{FILE|PROCAR_OPT}} file is written when the {{FILE|KPOINTS_OPT}} feature is used. It has the same format as the {{FILE|PROCAR}} file, but contains information at the '''k...")
- 08:25, 10 January 2022 Huebsch talk contribs created page Construction:LKPOINTS OPT (Created page with "{{TAGDEF|LKPOINTS_OPT|.TRUE.{{!}} .FALSE.}} {{DEF|LKPOINTS_OPT|.TRUE.|if {{FILE|KPOINTS_OPT}} file is present.}} Description: {{TAG| LKPOINTS_OPT}} controlls whether VASP rea...")
- 08:14, 10 January 2022 Huebsch talk contribs created page Construction:KPOINTS OPT (Created page with "{{FILE|KPOINTS_OPT}} is an optional input file to perform an additional one-shot calculation after convergence. It has the same format as the {{FILE|KPOINTS}} file and is read...")
- 15:53, 7 January 2022 Ftran talk contribs moved page LIBXC1 Pn to Construction:LIBXC1 Pn over redirect
- 15:53, 7 January 2022 Ftran talk contribs deleted redirect Construction:LIBXC1 Pn by overwriting (Deleted to make way for move from "LIBXC1 Pn")
- 15:53, 7 January 2022 Ftran talk contribs moved page LIBXC1 to Construction:LIBXC1 over redirect
- 15:53, 7 January 2022 Ftran talk contribs deleted redirect Construction:LIBXC1 by overwriting (Deleted to make way for move from "LIBXC1")
- 15:51, 7 January 2022 Ftran talk contribs moved page Construction:LIBXC1 Pn to LIBXC1 Pn over redirect
- 15:51, 7 January 2022 Ftran talk contribs deleted redirect LIBXC1 Pn by overwriting (Deleted to make way for move from "Construction:LIBXC1 Pn")
- 15:51, 7 January 2022 Ftran talk contribs moved page Construction:LIBXC1 to LIBXC1
- 10:53, 7 January 2022 Karsai talk contribs created page Template:MLFF memorgy usage table (Created page with ":{| cellpadding="5" cellspacing="0" border="1" | style="text-align: center;"| || style="text-align: center;"|scaLAPACK distributed || style="text-align:...")
- 13:58, 5 January 2022 Huebsch talk contribs deleted page LIBXC1 (Author request: content was: "{{TAGDEF|LIBXC1|[integer] or [string]}} Description: {{TAG|LIBXC1}} and LIBXC2 specify the functionals from the library of exchange-correlation functionals Libxc {{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}} that one wants to use. ---- {{TAG|LIBXC1}} and LIBXC2 can be either integers or strings. The available functionals are listed on the Libxc website<re...", and the only contributor was "Ftran" ([[User...)
- 12:54, 5 January 2022 Ftran talk contribs moved page LIBXC1 Pn to Construction:LIBXC1 Pn
- 12:54, 5 January 2022 Ftran talk contribs created page LIBXC1 Pn (Created page with "{{TAGDEF|LIBXC1|[integer] or [string]}} Description: {{TAG|LIBXC1}} and LIBXC2 specify the functionals from the library of exchange-correlation functionals Libxc {...")
- 15:29, 4 January 2022 Karsai talk contribs created page ML EPS REG (Created page with "{{TAGDEF|ML_EPS_REG|[real]|1E-14}} == Related Tags and Sections == {{TAG|ML_LMLFF}}, {{TAG|ML_MB}} {{sc|ML_EPS_LOW|Examples|Examples that use this tag}} ---- Category:IN...")
- 10:06, 28 December 2021 Ftran talk contribs moved page Construction:LIBXC2 to LIBXC2
- 10:04, 28 December 2021 Ftran talk contribs created page Construction:LIBXC2 (Redirected page to LIBXC1) Tag: New redirect
- 09:49, 21 December 2021 Ftran talk contribs created page LIBXC1 (Created page with "{{TAGDEF|LIBXC1|}} [integer] or [string]}} Description: {{TAG|LIBXC1}} and {{TAG|LIBXC2|LIBXC2}} specify the functionals from the library of exchange-correlation functionals...")
- 17:33, 20 December 2021 Huebsch talk contribs created page WANNIER90 WIN (Created page with "{{TAGDEF|WANNIER90_WIN|[string]}} {{DEF|WANNIER90_WIN|None|}} Description: {{TAG|WANNIER90_WIN}} sets the content of the '''wannier90.win''' file. ---- The {{TAG|WANNIER90_W...")
- 14:00, 20 December 2021 Ftran talk contribs created page Construction:LIBXC1 (Created page with "{{TAGDEF|LIBXC1/LIBXC2|[integer]}} {{DEF|AEXX|0.25|if {{TAG|LHFCALC}}{{=}}.TRUE.|0|otherwise}} Description: {{TAG|AEXX}} specifies the fraction of exact exchange in a Hartree...")
- 13:14, 20 December 2021 Huebsch talk contribs deleted page Cunstruction:LIBXC1 (content was: "{{TAGDEF|MYTAG|-1 {{!}} 0 {{!}} 1}} {{DEF|MYTAG|0|for VASP.X.X and older|1|else (if {{TAG|MYTAG}} is not set)}} Description: {{TAG|MYTAG}} sets/selects ... {{NB| mind | Pay attention to ''common pitfall'' and the interplay with {{TAG|MYOTHER}}.}} ---- ==First section== *{{TAG|MYTAG}}=-1: Algorithm name {{NB| deprecated | This functionality is not supported in VASP version...", and the only contributor was "Huebsch" (talk))
- 13:14, 20 December 2021 Huebsch talk contribs created page Cunstruction:LIBXC1 (Created page with "{{TAGDEF|MYTAG|-1 {{!}} 0 {{!}} 1}} {{DEF|MYTAG|0|for VASP.X.X and older|1|else (if {{TAG|MYTAG}} is not set)}} Description: {{TAG|MYTAG}} sets/selects ... {{NB| mind | Pay a...")
- 16:43, 15 December 2021 Huebsch talk contribs created page Construction:LSCDM (Created page with "{{TAGDEF|LSCDM|.TRUE. {{!}} .FALSE. }} {{DEF|LSCDM|.FALSE.|}} Description: {{TAG|LSCDM}} switches on the selected-columns-of-the-density-matrix (SCDM) method. ---- The SCD...")
- 06:21, 24 November 2021 Miranda.henrique talk contribs moved page Construction:Diffcult to converge systems to Diffcult to converge systems
- 14:00, 23 November 2021 Miranda.henrique talk contribs created page PROJCAR (Created page with "#REDIRECT {{TAG|LOCPROJ}}")
- 12:42, 23 November 2021 Kaltakm talk contribs created page LSCK (Created page with "{{TAGDEF|LSCK|[logical]| .FALSE.}} ---- If {{TAG|LSCK}} is set to .TRUE., the squeezed Coulomb kernel is used instead of the cosine window:{{cite|riemelmoser:j...")
- 10:53, 23 November 2021 Tobias talk contribs created page Construction:Intrinsic Atomic Orbitals (first draft)
- 16:36, 22 November 2021 Kaltakm talk contribs created page LRPAFORCE (Created page with "{{TAGDEF|LRPAFORCE|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LRPAFORCE}}=.TRUE. calculates forces in the RPA. ---- Available as of VASP.6.1. This tag is optionally u...")
- 15:23, 22 November 2021 Tobias talk contribs created page Construction:Unitary Matrix Constrained Optimization (init entry)
- 11:14, 22 November 2021 Kaltakm talk contribs created page NELMGW (Created page with "{{TAGDEF|NELMGW|[integer]|1}} Description: Controls the number of self-consistent GW steps. ---- This tag is effective for {{TAG|ALGO}}=EVGW[0] | QPGW[0] | GW[0][R][K] | an...")
- 10:03, 2 November 2021 Karsai talk contribs deleted page Machine learning force field calculations: Important algorithms (content was: "This page describes important algorithms used in the machine learning force field method. == Sampling of training data and local reference configurations == We employ a learning scheme where structures are only added to the list of training structures when local reference configurations are picked for atoms that have an error in the force higher than a given threshold. So in t...", and the only contributor was "Karsai" (talk))
- 13:23, 29 October 2021 User account Tal talk contribs was created by Vaspmaster talk contribs
- 13:16, 21 October 2021 Karsai talk contribs moved page MAchine learning force field calculations: Important algorithms to Machine learning force field calculations: Important algorithms
- 13:14, 21 October 2021 Karsai talk contribs created page MAchine learning force field calculations: Important algorithms (Created page with "This page describes important algorithms used in the machine learning force field method. == Sampling of training data and local reference configurations == Usually one can...")
- 08:56, 19 October 2021 Ces talk contribs created page File:Logo.png (The new VASP logo)
- 08:56, 19 October 2021 Ces talk contribs uploaded File:Logo.png (The new VASP logo)
- 08:10, 13 October 2021 Singraber talk contribs moved page ML XMIX to ML CX (Tag was renamed)
- 16:04, 12 October 2021 Karsai talk contribs created page ML IALGO LINREG (Created page with "{{TAGDEF|ML_IALGO_LINREG|[integer]|1}} Description: This tag determines how to solve the linear equations in the ridge regression for machine learning. ---- The following op...")
- 07:38, 12 October 2021 Singraber talk contribs moved page Template:BOX to Template:NB
- 18:57, 10 October 2021 Singraber talk contribs created page Template:)) (Created page with "}}")
- 18:56, 10 October 2021 Singraber talk contribs created page Template:(( (Created page with "{{")
- 08:43, 8 October 2021 Singraber talk contribs created page Template:C (Created page with "{{#switch: {{{1}}} | vcyan = <span style="color:#2FB5AB">{{{2}}}</span> | vgrey = <span style="color:#808080">{{{2}}}</span> | vblue = <span style="color:#2C68FC">...")
- 20:09, 7 October 2021 Singraber talk contribs created page Template:BOX (Created page with "<!-- Creates a box with VASP color palette. USAGE: {{BOX|style|message}} -->")
- 14:20, 6 September 2021 User account Ftran talk contribs was created by Vaspmaster talk contribs
- 07:24, 1 September 2021 Karsai talk contribs created page File:MLFF Liquid Si tutorial.tgz
- 07:24, 1 September 2021 Karsai talk contribs uploaded File:MLFF Liquid Si tutorial.tgz
- 07:22, 1 September 2021 Karsai talk contribs deleted page File:MLFF Liquid Si.tgz
- 06:52, 23 August 2021 Karsai talk contribs moved page ML FF XMIX to ML XMIX
- 06:52, 23 August 2021 Karsai talk contribs moved page ML FF WTSIF to ML WTSIF
- 06:52, 23 August 2021 Karsai talk contribs moved page ML FF WTOTEN to ML WTOTEN
- 06:51, 23 August 2021 Karsai talk contribs moved page ML FF WTIFOR to ML WTIFOR
- 06:51, 23 August 2021 Karsai talk contribs moved page ML FF W1 MB to ML W1
- 06:51, 23 August 2021 Karsai talk contribs moved page ML FF SION2 MB to ML SION2
- 06:51, 23 August 2021 Karsai talk contribs moved page ML FF SION1 MB to ML SION1
- 06:50, 23 August 2021 Karsai talk contribs moved page ML FF SIGW0 MB to ML SIGW0
- 06:50, 23 August 2021 Karsai talk contribs moved page ML FF SIGV0 MB to ML SIGV0
- 06:49, 23 August 2021 Karsai talk contribs moved page ML FF RDES SPARSDES MB to ML RDES SPARSDES
- 06:49, 23 August 2021 Karsai talk contribs moved page ML FF RCUT2 MB to ML RCUT2
- 06:49, 23 August 2021 Karsai talk contribs moved page ML FF RCUT1 MB to ML RCUT1
- 06:48, 23 August 2021 Karsai talk contribs moved page ML FF RCOUPLE MB to ML RCOUPLE
- 06:48, 23 August 2021 Karsai talk contribs moved page ML FF NRANK SPARSDES MB to ML NRANK SPARSDES
- 06:48, 23 August 2021 Karsai talk contribs moved page ML FF NMDINT to ML NMDINT
- 06:47, 23 August 2021 Karsai talk contribs moved page ML FF NHYP1 MB to ML NHYP
- 06:47, 23 August 2021 Karsai talk contribs moved page ML FF NATOM COUPLED MB to ML NATOM COUPLED
- 06:46, 23 August 2021 Karsai talk contribs moved page ML FF MRB2 MB to ML MRB2
- 06:46, 23 August 2021 Karsai talk contribs moved page ML FF MRB1 MB to ML MRB1
- 06:45, 23 August 2021 Karsai talk contribs moved page ML FF MHIS to ML MHIS
- 06:45, 23 August 2021 Karsai talk contribs moved page ML FF MCONF NEW to ML MCONF NEW
- 06:45, 23 August 2021 Karsai talk contribs moved page ML FF MCONF to ML MCONF
- 06:44, 23 August 2021 Karsai talk contribs moved page ML FF MB MB to ML MB
- 06:44, 23 August 2021 Karsai talk contribs moved page ML FF LSPARSDES MB to ML LSPARSDES
- 06:44, 23 August 2021 Karsai talk contribs moved page ML FF LMLFF to ML LMLFF
- 06:43, 23 August 2021 Karsai talk contribs moved page ML FF LMAX2 MB to ML LMAX2
- 06:43, 23 August 2021 Karsai talk contribs moved page ML FF LHEAT MB to ML LHEAT
- 06:43, 23 August 2021 Karsai talk contribs moved page ML FF LEATOM MB to ML LEATOM
- 06:42, 23 August 2021 Karsai talk contribs moved page ML FF LCRITERIA to ML ICRITERIA
- 06:42, 23 August 2021 Karsai talk contribs moved page ML FF LCOUPLE MB to ML LCOUPLE
- 06:41, 23 August 2021 Karsai talk contribs moved page ML FF LAFILT2 MB to ML LAFILT2
- 06:41, 23 August 2021 Karsai talk contribs moved page ML FF IWEIGHT to ML IWEIGHT
- 06:40, 23 August 2021 Karsai talk contribs moved page ML FF ISTART to ML ISTART
- 06:40, 23 August 2021 Karsai talk contribs moved page ML FF ISCALE TOTEN MB to ML ISCALE TOTEN
- 06:39, 23 August 2021 Karsai talk contribs moved page ML FF IREG MB to ML IREG
- 06:38, 23 August 2021 Karsai talk contribs moved page ML FF ICOUPLE MB to ML ICOUPLE
- 06:37, 23 August 2021 Karsai talk contribs moved page ML FF IAFILT2 MB to ML IAFILT2
- 06:37, 23 August 2021 Karsai talk contribs moved page ML FF EPS LOW to ML EPS LOW
- 06:36, 23 August 2021 Karsai talk contribs moved page ML FF EATOM to ML EATOM REF
- 06:35, 23 August 2021 Karsai talk contribs moved page ML FF CTIFOR to ML CTIFOR
- 06:35, 23 August 2021 Karsai talk contribs moved page ML FF CSLOPE to ML CSLOPE
- 06:35, 23 August 2021 Karsai talk contribs moved page ML FF CSIG to ML CSIG
- 06:34, 23 August 2021 Karsai talk contribs moved page ML FF CDOUB to ML CDOUB
- 06:34, 23 August 2021 Karsai talk contribs moved page ML FF AFILT2 MB to ML AFILT2
- 11:24, 21 July 2021 Vaspmaster talk contribs changed group membership for Huebsch from (none) to administrator
- 08:42, 19 July 2021 Karsai talk contribs deleted page File:XANES Diamond.tgz (Deleted old revision 20210719084232!XANES_Diamond.tgz)
- 08:42, 19 July 2021 Karsai talk contribs uploaded a new version of File:XANES Diamond.tgz
- 09:03, 8 July 2021 Miranda.henrique talk contribs created page NRMM (Created page with "{{TAGDEF|NRMM|[integer]|4}} Description: {{TAG|NRMM}} sets the maximum number of iterative steps per bands per RMM-DIIS step ({{TAG|IALGO}}=4X). ---- == Related Tags and Sect...")
- 10:08, 12 June 2021 Karsai talk contribs deleted page ML FF ISAMPLE (content was: "{{TAGDEF|ML_FF_ISAMPLE|[integer]|3}} Description: This tag controls the sampling in the machine learning force field method. ---- The following values can be used for {{TAG|ML_FF_ISAMPLE}}: *{{TAG|ML_FF_ISAMPLE}}=1: If the estimated error is larger than the pre-determined threshold ({{TAG|ML_FF_CTIFOR}} for the Bayesian error, a first principles calculation is performed and the structure is added to the first principles dataset. If the number of structures in the data set reac...")
- 10:03, 12 June 2021 Karsai talk contribs undeleted page ML FF ISAMPLE (23 revisions)
- 10:01, 12 June 2021 Karsai talk contribs deleted page ML FF ISAMPLE (content was: "{{TAGDEF|ML_FF_ISAMPLE|[integer]|3}} Description: This tag controls the sampling in the machine learning force field method. ---- The following values can be used for {{TAG|ML_FF_ISAMPLE}}: *{{TAG|ML_FF_ISAMPLE}}=1: If the estimated error is larger than the pre-determined threshold ({{TAG|ML_FF_CTIFOR}} for the Bayesian error, a first principles calculation is performed and the structure is added to the first principles dataset. If the number of structures in the data set reac...")
- 09:36, 12 June 2021 Karsai talk contribs deleted page ML FF NWRITE (content was: "{{TAGDEF|ML_FF_NWRITE|[integer]|1}} Description: This tag controls part of the output within the machine learning force field method. ---- This tag specifies the contents of the {{TAG|ML_LOGFILE}} file. The following cases are possible: *{{TAG|ML_FF_NWRITE}}=1: Only information about the Bayesian errors, spilling factors and root mean square difference between predicted result...", and the only contributor was "Karsai" (talk))
- 18:32, 8 June 2021 Karsai talk contribs created page ML FF RDES SPARSDES MB (Created page with "{{TAGDEF|ML_FF_RDES_SPARSDES_MB|[integer]|5}} Description: This tag sets ratio of the selected descriptors to the total number of descriptors within the sparsification of the...")
- 18:30, 8 June 2021 Karsai talk contribs created page ML FF NRANK SPARSDES MB (Created page with "{{TAGDEF|ML_FF_NRANK_SPARSDES_MB|[integer]|5}} Description: This tag sets the number of highest eigenvalues to which the correlation is measured within the sparsification of...")
- 18:23, 8 June 2021 Karsai talk contribs created page ML FF LSPARSDES MB (Created page with "{{TAGDEF|ML_FF_LSPARSDES_MB|[logical]|.FALSE.}} Description: This tag specifies whether sparsification of the angular descriptors is done within machine learning force fields...")
- 09:34, 8 June 2021 Karsai talk contribs deleted page ML FF MSPL2 MB (content was: "{{TAGDEF|ML_FF_MSPL2_MB|[integer]|1000}} Description: This tag sets the number of points for the radial grid used in the spline interpolation of the angular descriptor within the machine learning force field method. ---- == Related Tags and Sections == {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_MSPL1_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_W2_MB}} {{sc|ML_FF_MSPL2_MB|Examples|Examples t...", and the only contributor was "Karsai" (talk))
- 09:34, 8 June 2021 Karsai talk contribs deleted page ML FF MSPL1 MB (content was: "{{TAGDEF|ML_FF_MSPL1_MB|[integer]|1000}} Description: This tag sets the number of points for the radial grid used in the spline interpolation for the radial descriptor within the machine learning force field method. ---- == Related Tags and Sections == {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_MSPL2_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_W2_MB}} {{sc|ML_FF_MSPL1_MB|Examples|Examples th...", and the only contributor was "Karsai" (talk))
- 09:33, 8 June 2021 Karsai talk contribs deleted page ML FF NR2 MB (content was: "{{TAGDEF|ML_FF_NR2_MB|[integer]|1000}} Description: This tag determines the number of grid points used to execute radial integrations to compute the angular descriptor within the machine learning force field method. ---- == Related Tags and Sections == {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_NR1_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_W2_MB}}, {{TAG|ML_FF_MSPL1_MB}}, {{TAG|ML_FF_MSPL1_...", and the only contributor was "Karsai" (talk))
- 09:33, 8 June 2021 Karsai talk contribs deleted page ML FF NR1 MB (content was: "{{TAGDEF|ML_FF_NR1_MB|[integer]|1000}} Description: This tag determines the number of grid points used to execute radial integrations to compute the radial descriptor within the machine learning force field method. ---- == Related Tags and Sections == {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_NR2_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_W2_MB}}, {{TAG|ML_FF_MSPL1_MB}}, {{TAG|ML_FF_MSPL1_M...", and the only contributor was "Karsai" (talk))
- 08:16, 8 June 2021 Karsai talk contribs deleted page ML FF LNORM2 MB (content was: "{{TAGDEF|ML_FF_LNORM2_MB|[logical]|.TRUE.}} Description: This tag specifies whether the angular descriptor is normalized (by dividing through it's norm) or not. ---- Angular descriptors are by default always normalized. == Related Tags and Sections == {{TAG|ML_FF_LMLFF}},{{TAG|ML_FF_LNORM1_MB}},{{TAG|ML_FF_W2_MB}} {{sc|ML_FF_LNORM2_MB|Examples|Examples that use this tag}} ---...", and the only contributor was "Karsai" (talk))
- 08:16, 8 June 2021 Karsai talk contribs deleted page ML FF LNORM1 MB (content was: "{{TAGDEF|ML_FF_LNORM1_MB|[logical]|.FALSE.}} Description: This tag specifies whether the radial descriptor is normalized (by dividing through it's norm) or not. ---- The default setting is to avoid radial descriptors (to enable it {{TAG|ML_FF_W1_MB}}=''.TRUE.'' has to be set). If radial descriptors are used the default is to use unnormalized descriptors. == Related Tags and S...", and the only contributor was "Karsai" (talk))
- 12:00, 7 June 2021 Karsai talk contribs deleted page ML FF ICUT2 MB (content was: "{{TAGDEF|ML_FF_ICUT2_MB|[integer]|1}} Description: This tag specifies the type of cutoff function used for the angular descriptor in the machine learning force field method. ---- The following cases are possible for this tag: *{{TAG|ML_FF_ICUT2_MB}}=1: Behler-Parinello type cutoff function{{cite|behler:prl:2007}}. *{{TAG|ML_FF_ICUT2_MB}}=2: Miwa-Ohno type cutoff function{{cite|...", and the only contributor was "Karsai" (talk))
- 12:00, 7 June 2021 Karsai talk contribs deleted page ML FF ICUT1 MB (content was: "{{TAGDEF|ML_FF_ICUT1_MB|[integer]|1}} Description: This tag specifies the type of cutoff function used for the radial descriptor in the machine learning force field method. ---- The following cases are possible for this tag: *{{TAG|ML_FF_ICUT1_MB}}=1: Behler-Parinello type cutoff function{{cite|behler:prl:2007}}. *{{TAG|ML_FF_ICUT1_MB}}=2: Miwa-Ohno type cutoff function{{cite|m...", and the only contributor was "Karsai" (talk))
- 11:57, 7 June 2021 Karsai talk contribs deleted page ML FF NDIM SCALAPACK (content was: "{{TAGDEF|ML_FF_NDIM_SCALAPACK|[integer]|2}} Description: This flag sets the dimension of the ScaLAPACK grids used in the machine learning force field method. ---- As default the arrays are parallelized over rows and columns (hence value 2). In majority of cases the users should not change this tag. == Related Tags and Sections == {{TAG|ML_FF_LMLFF}} {{sc|ML_FF_NDIM_SCALAPACK|E...", and the only contributor was "Karsai" (talk))
- 11:52, 7 June 2021 Karsai talk contribs deleted page ML FF LBASIS DISCARD (content was: "{{TAGDEF|ML_FF_LBASIS_DISCARD|[logical]|.FALSE.}} Description: This variable specifies whether the basis sets are thrown away when its number exceeds {{TAG|ML_FF_MB_MB}} in the machine learning force field method. ---- In the default case when {{TAG|ML_FF_LBASIS_DISCARD}}=.FALSE., if the basis set size is exceeding {{TAG|ML_FF_MB_MB}} the learning is stopped. == Related Tags an...", and the only contributor was "Karsai" (talk))
- 11:48, 7 June 2021 Karsai talk contribs deleted page ML FF ISOAP2 MB (content was: "{{TAGDEF|ML_FF_ISOAP2_MB|[integer]|1}} Description: This tag defines the type of the SOAP kernel for the angular descriptor in the machine learning force field method. ---- The following cases are possible: *{{TAG|ML_FF_ISOAP2_MB}}=1: The Full definition of the angular descriptor is used. *{{TAG|ML_FF_ISOAP2_MB}}=2: Diagonal approximation of the angular descriptor is used. *{{T...", and the only contributor was "Karsai" (talk))
- 11:48, 7 June 2021 Karsai talk contribs deleted page ML FF ISOAP1 MB (content was: "{{TAGDEF|ML_FF_ISOAP1_MB|[integer]|1}} Description: This tag defines the type of the SOAP kernel for the radial descriptor in the machine learning force field method. ---- The following cases are possible: *{{TAG|ML_FF_ISOAP1_MB}}=1: The Full definition of the radial descriptor is used. *{{TAG|ML_FF_ISOAP1_MB}}=2: Diagonal approximation of the radial descriptor is used. *{{TAG...", and the only contributor was "Karsai" (talk))
- 11:45, 7 June 2021 Karsai talk contribs deleted page ML FF IERR (content was: "{{TAGDEF|ML_FF_IERR|[integer]|3}} Description: This tag selects the error estimation method used in the machine learning force field method. ---- The error estimation in the machine learning force field method is used when on-the-fly learning is applied to decide whether the next structure needs to be calculated from first principles (and potentially adding it to the reference s...", and the only contributor was "Karsai" (talk))
- 11:38, 7 June 2021 Karsai talk contribs deleted page ML FF IBROAD2 MB (content was: "{{TAGDEF|ML_FF_IBROAD2_MB|[integer]|2}} Description: This tag determines how the atomic distribution is broadened for the angular descriptor within the machine learning force field method. ---- The following cases are possible: *{{TAG|ML_FF_IBROAD2_MB}}=1: No broadening. *{{TAG|ML_FF_IBROAD2_MB}}=2: Element-independent user specified broadening (by using the tag {{TAG|ML_FF_SIO...", and the only contributor was "Karsai" (talk))
- 11:37, 7 June 2021 Karsai talk contribs deleted page ML FF IBROAD1 MB (content was: "{{TAGDEF|ML_FF_IBROAD1_MB|[integer]|2}} Description: This tag determines how the atomic distribution is broadened for the radial descriptor within the machine learning force field method. ---- The following cases are possible: *{{TAG|ML_FF_IBROAD1_MB}}=1: No broadening. *{{TAG|ML_FF_IBROAD1_MB}}=2: Element-independent user specified broadening (by using the tag {{TAG|ML_FF_SION...", and the only contributor was "Karsai" (talk))
- 11:10, 7 June 2021 Huebsch talk contribs moved page Machine learning force field calculations: Intermediate to Construction:Machine learning force field calculations: Intermediate
- 07:52, 7 June 2021 Karsai talk contribs deleted page ML FF CSF (content was: " {{TAGDEF|ML_FF_CSF|[real]|<math>0.02</math>}} Description: This flag sets the threshold for the spilling factor in the machine learning force field method. ---- During learning, if a newly considered structure yields a spilling factor larger than {{TAG|ML_FF_CSF}}, a first principles calculation is performed, and the corresponding structure is added to the date set of structures that are used when the force field is updated. This flag is only used if {{TAG|ML_FF_IERR}}=1 o...")
- 07:28, 7 June 2021 Karsai talk contribs deleted page ML FF NHYP2 MB (content was: "{{TAGDEF|ML_FF_NHYP2_MB|[inter]|4}} Description: Polynomial parameter (power) of the SOAP kernel. ---- == Related Tags and Sections == {{TAG|ML_FF_RCUT2_MB}}, {{TAG|ML_FF_SION2_MB}}, {{TAG|ML_FF_NHYP1_MB}} {{sc|ML_FF_NHYP2_MB|Examples|Examples that use this tag}} ---- Category:INCARCategory:Machine LearningCategory:Machine Learned Force FieldsCategory: Alpha", and the only contributor was "Karsai" (talk))
- 06:40, 27 April 2021 Kresse talk contribs created page HFALPHA (Created page with "{{TAGDEF|HFALPHA|[real]|-1}} Description: {{TAG|HFALPHA}} specifies how the Coulomb kernel is approximated at G=0 when the Fock energy and the exchange potential are evaluate...")
- 08:34, 16 April 2021 Kresse talk contribs created page ML FF XMIX (Created page with "{{TAGDEF|ML_FF_XMIX|[integer]|0.5}} Description: The parameter determines how the threshold ({{TAG|ML_FF_CTIFOR}}) is updated in the machine learning force field methods. -...")
- 06:49, 29 March 2021 Huebsch talk contribs created page Construction:My theory review (Created page with "Give a short introduction stating the motivation and general concepts inherent to the presented theory. Then, summarize the content of the article briefly. ==First section==...")
- 03:54, 29 March 2021 Huebsch talk contribs uploaded a new version of File:Color palette.png
- 13:04, 26 March 2021 Miranda.henrique talk contribs created page Construction:Diffcult to converge systems (Created page with "There can be many reasons why the SCF convergence is not reached. Naturally, there are also many different possible solutions. Try to create a minimal INCAR file with as...")
- 11:41, 26 March 2021 Schlipf talk contribs created page Construction talk:Wiki style guide (Created page with "== Spelling == * I would prefer PAWs over PAW's. * I'm not so sure about {{VASP}} in small caps. Using a template is a good idea, though. == Footnotes, links and references...")
- 14:23, 25 March 2021 Huebsch talk contribs moved page Construction:Tag documentation template to Construction:MYTAG