All public logs
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).
- 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
- 14:19, 25 March 2021 Huebsch talk contribs created page Construction:Tag documentation template (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 ... '''Mind''': Pay a...")
- 10:03, 24 March 2021 Huebsch talk contribs moved page Construction:Wiki Style Guide to Construction:Wiki style guide
- 16:38, 23 March 2021 Huebsch talk contribs created page Template:VASP (Created page with "<font style="font-variant: small-caps">vasp</font>")
- 15:42, 23 March 2021 Huebsch talk contribs created page Template:Citation needed (Created page with "<sup>''https://en.wikipedia.org/wiki/Template:Citation_needed citation needed''</sup>")
- 13:38, 23 March 2021 Huebsch talk contribs created page File:Color palette.png (Color palette used for VASP related material.)
- 13:38, 23 March 2021 Huebsch talk contribs uploaded File:Color palette.png (Color palette used for VASP related material.)
- 10:47, 18 March 2021 Huebsch talk contribs moved page Construction:Style-guide to Construction:Wiki Style Guide
- 14:40, 15 March 2021 Huebsch talk contribs created page Construction:TODO (Created page with "Feel free to add to do's related to the VASP Wiki and the workshop to the corresponding section.")
- 13:42, 15 March 2021 User account Singraber talk contribs was created by Vaspmaster talk contribs
- 13:42, 2 March 2021 User account Huebsch talk contribs was created by Vaspmaster talk contribs
- 21:13, 17 February 2021 Miranda.henrique talk contribs created page NUM WANN (Created page with "{{TAGDEF|NUM_WANN|[integer]|{{TAG|NBANDS}}}} Description: Since vasp 6.2.0 {{TAG|NUM_WANN}} determines the number of Wannier orbitals to be used with wannier90. ----") Tag: Visual edit: Switched
- 14:52, 15 February 2021 Miranda.henrique talk contribs created page Talk:Dipole corrections for defects in solids (Created page with "This page should be updated and cleaned up. We should create separate subsections for the different types of issues and their solutions. Users have trouble finding their way...")
- 12:53, 12 February 2021 Vaspmaster talk contribs deleted page Installing VASP (Superfluous)
- 14:08, 11 February 2021 Vaspmaster talk contribs created page Talk:Hybrid MPI/OpenMP parallelization (Created page with " Category:VASPCategory:Installation")
- 14:07, 11 February 2021 Vaspmaster talk contribs moved page Hybrid openMPI/openMP parallelization to Hybrid MPI/OpenMP parallelization without leaving a redirect (Does not concern "OpenMPI" only)
- 17:19, 10 February 2021 Vaspmaster talk contribs created page Makefile.include nv acc+omp+mkl (Created page with "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DC...")
- 16:25, 9 February 2021 Karsai talk contribs created page Available PAW potentials (Created page with "PAW potentials for all elements in the periodic table are available. With the exception of the 1st row elements, all PAW potentials were generated to work reliably and accurat...")
- 16:19, 9 February 2021 Karsai talk contribs created page Category talk:PAW (Created page with "== How to == *Major control tags for PAW: {{TAG|PAW control tags}}.")
- 07:27, 5 February 2021 Miranda.henrique talk contribs deleted page Template:! (content was: "|")
- 16:51, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:sun:prb:11 (This is a dead page)
- 16:51, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:sun:prl:15 (This is a dead page)
- 16:50, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:sun:natm:16 (This is a dead page)
- 16:50, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:sun:jcp:13 (This is a dead page)
- 16:46, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:sun:jcp:12 (This is a dead page)
- 16:42, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:becke:jcp:06 (This is a dead page)
- 16:37, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:tran:prl:09 (This is a dead page)
- 16:37, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:zhao:jcp:06 (This is a dead page)
- 16:21, 4 February 2021 Miranda.henrique talk contribs moved page Style-guide to Construction:Style-guide
- 16:06, 4 February 2021 Miranda.henrique talk contribs moved page Draft:HDF5 support to Construction:HDF5 support without leaving a redirect
- 15:47, 4 February 2021 Miranda.henrique talk contribs created page Draft:HDF5 support (Created page with "Since VASP 6.2.0 we started supporting the feature of reading and writing hdf5 files. The HDF5 [https://www.hdfgroup.org/solutions/hdf5/] file is a hierarchical data file that...")
- 09:40, 23 January 2021 Vaspmaster talk contribs created page OpenACC GPU port of VASP (Created page with "== Requirements == === Software stack === === Hardware === == Running the OpenACC version == == Credits == == Related Tags and Sections == Installing_VASP.6.X.X|I...")
- 17:00, 22 January 2021 Vaspmaster talk contribs moved page GPU port of VASP to CUDA-C GPU port of VASP without leaving a redirect
- 18:49, 21 January 2021 Vaspmaster talk contribs created page Talk:Precompiler flags (Created page with "== Recommended == ;-DHOST=[string] :A string (20 characters max.) that describes the platform on which VASP is compiled, e.g.: -DHOST=\"LinuxIFC\" :for a Linux host using a...")
- 12:57, 20 January 2021 Vaspmaster talk contribs created page Makefile.include.linux nv omp (Created page with "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DC...")
- 12:56, 20 January 2021 Vaspmaster talk contribs created page Makefile.include.linux nv (Created page with "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DC...")
- 12:52, 20 January 2021 Vaspmaster talk contribs created page Makefile.include.linux nv acc (Created page with "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DC...")
- 09:56, 16 November 2020 Karsai talk contribs deleted page ML FF W2 MB (content was: "{{TAGDEF|ML_FF_W2_MB|[real]|1.0-ML_FF_W1_MB}} Description: This tag defines the weight for the angular descriptor within the machine lea...", and the only contributor was "Karsai" (talk))
- 08:27, 4 November 2020 Kresse talk contribs created page NATURALO (Created page with "{{TAGDEF|NATURALO|[integer]|.FALSE.}} Description: allows to calculate RPA natural orbitals. ---- == Related Tags and Sections == * {{TAG|ALGO}} for response functions and...")
- 12:06, 3 November 2020 Vaspmaster talk contribs moved page Smearing be careful with the default ISMEAR to Be careful with the default smearing method (ISMEAR=1) without leaving a redirect
- 12:05, 3 November 2020 Vaspmaster talk contribs deleted page Performance issues, NCORE, KPAR, ALGO (This is a duplicate of another page.)
- 11:36, 3 November 2020 Vaspmaster talk contribs moved page Category:Calculational issues to Category:Common Pitfalls
- 10:22, 27 October 2020 Karsai talk contribs deleted page ML FF LCONF DISCARD (content was: "{{TAGDEF|ML_FF_LCONF_DISCARD|[logical]|.FALSE.}} Description: This flag decides whether configurations that do not provide local referen...", and the only contributor was "Karsai" (talk))
- 15:09, 14 October 2020 Kresse talk contribs created page Precision, symmetry and POSCAR (Created page with "VASP determines the symmetry of the system from the {{TAG| POSCAR}} file. It is a common mistake, to enter the positions with insufficient precision (too few digits). To make...")
- 15:01, 14 October 2020 Kresse talk contribs created page Performance issues, try NCORE, KPAR, ALGO, LREAL (Created page with "Many user have difficulties to make good choices for various computational and technical parameters, resulting in suboptimal performance. Here is a very brief outline which ta...")
- 13:55, 14 October 2020 Kresse talk contribs created page Performance issues, NCORE, KPAR, ALGO (Created page with "Many user have difficulties to make good choices for various computational and technical parameters, resulting in suboptimal performance. Here is a very brief outline which ta...")
- 11:21, 14 October 2020 Kresse talk contribs created page Smearing be careful with the default ISMEAR (Created page with "The default for {{TAG|ISMEAR}} is 2 in VASP. ---- Category:Calculational issues")
- 16:53, 22 September 2020 Karsai talk contribs moved page Electron Phonon Couplings: Statistical averages to Band gap renormalization in diamond using one-shot method
- 13:25, 7 September 2020 Karsai talk contribs deleted page File:EPC cd-C.tgz (Deleted old revision 20200907132449!EPC_cd-C.tgz)
- 13:24, 7 September 2020 Karsai talk contribs uploaded a new version of File:EPC cd-C.tgz
- 12:49, 7 September 2020 Karsai talk contribs moved page Extract zpr cd carbon to Extract zpr
- 09:15, 3 September 2020 Karsai talk contribs deleted page File:EPC cd-C.tgz (Deleted old revision 20200903091541!EPC_cd-C.tgz)
- 09:15, 3 September 2020 Karsai talk contribs uploaded a new version of File:EPC cd-C.tgz
- 09:13, 3 September 2020 Karsai talk contribs deleted page File:EPC cd-C.tgz (Deleted old revision 20200903091302!EPC_cd-C.tgz)
- 09:13, 3 September 2020 Karsai talk contribs uploaded a new version of File:EPC cd-C.tgz
- 09:11, 3 September 2020 Karsai talk contribs deleted page File:EPC cd-C.tgz (Deleted old revision 20200903091053!EPC_cd-C.tgz)
- 09:10, 3 September 2020 Karsai talk contribs uploaded a new version of File:EPC cd-C.tgz
- 08:18, 3 September 2020 Karsai talk contribs created page File:Temperature dependence of cd-C 4x4x4 vol.jpg
- 08:18, 3 September 2020 Karsai talk contribs uploaded File:Temperature dependence of cd-C 4x4x4 vol.jpg
- 07:58, 3 September 2020 Karsai talk contribs created page Quasi harm 4x4x4 diamond obtain fitting (Created page with "<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(...")
- 07:57, 3 September 2020 Karsai talk contribs created page Quasi harm 4x4x4 diamond make energy vs volume plots (Created page with "<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 "helpscri...")
- 07:49, 3 September 2020 Karsai talk contribs created page Quasi harm 4x4x4 diamond create pos and run vasp (Created page with "<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...")
- 15:36, 2 September 2020 Karsai talk contribs deleted page File:Temperature dependence of cd-C 4x4x4.jpg (Deleted old revision 20200902153620!Temperature_dependence_of_cd-C_4x4x4.jpg)
- 15:36, 2 September 2020 Karsai talk contribs uploaded a new version of File:Temperature dependence of cd-C 4x4x4.jpg
- 15:34, 2 September 2020 Karsai talk contribs created page File:Temperature dependence of cd-C 4x4x4.jpg
- 15:34, 2 September 2020 Karsai talk contribs uploaded File:Temperature dependence of cd-C 4x4x4.jpg
- 15:33, 2 September 2020 Karsai talk contribs deleted page File:Temperature dependence of cd-C 4x4x4.jpg
- 15:33, 2 September 2020 Karsai talk contribs uploaded a new version of File:Temperature dependence of cd-C 4x4x4.jpg
- 15:10, 2 September 2020 Karsai talk contribs created page Gnuplot XANES C (Created page with "<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",\...")
- 15:06, 2 September 2020 Karsai talk contribs created page File:XANES Diamond.tgz
- 15:06, 2 September 2020 Karsai talk contribs uploaded File:XANES Diamond.tgz
- 15:05, 2 September 2020 Karsai talk contribs deleted page File:XANES Diamond.tgz
- 14:56, 2 September 2020 Karsai talk contribs created page Plot core imdiel (Created page with "<pre> #!/bin/bash parallel=-1 normal=-1 all=-1 tauc=-1 trace=-1 while $# -gt 0 do key="$1" case $key in -parallel) parallel=0 ;; -normal) normal...")
- 14:47, 1 September 2020 Karsai talk contribs created page ML FF EPS LOW (Created page with "{{TAGDEF|ML_FF_EPS_LOW|[real]|0.0}} == Related Tags and Sections == {{sc|ML_FF_EPS_LOW|Examples|Examples that use this tag}} ---- Category:INCARCategory:Machine Lear...")
- 13:59, 21 August 2020 Karsai talk contribs created page File:EPC cd-C.tgz
- 13:59, 21 August 2020 Karsai talk contribs uploaded File:EPC cd-C.tgz
- 13:58, 21 August 2020 Karsai talk contribs deleted page File:ZPR cd-C.tgz
- 13:50, 21 August 2020 Karsai talk contribs created page File:Temperature dependence of cd-C 4x4x4.jpg
- 13:50, 21 August 2020 Karsai talk contribs uploaded File:Temperature dependence of cd-C 4x4x4.jpg
- 13:40, 21 August 2020 Karsai talk contribs created page Extract temp cd carbon (Created page with "<pre> !/bin/bash if [ -f gap_vs_temp.dat ] then rm gap_vs_temp.dat fi touch gap_vs_temp.dat counter=0 for temp in 0 100 200 300 400 500 600 700 do i="OUTCAR.T=$temp"...")
- 13:37, 21 August 2020 Karsai talk contribs created page Run temperature cd carbon (Created page with "<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 5...")
- 13:13, 20 August 2020 Karsai talk contribs created page File:ZPR cd-C.tgz
- 13:13, 20 August 2020 Karsai talk contribs uploaded File:ZPR cd-C.tgz
- 09:30, 20 August 2020 Miranda.henrique talk contribs created page Template:Warning (Created page with "<div style="background:#f9f9f9; border:solid 1px #AAAAAA; margin-bottom:1em; padding:0.4em 0.6em;">File:40px-Ambox_important.png[[Template:{{{1}}}|{{{1}}}]]</div>")
- 09:21, 20 August 2020 Miranda.henrique talk contribs created page File:40px-Ambox important.png
- 09:21, 20 August 2020 Miranda.henrique talk contribs uploaded File:40px-Ambox important.png
- 07:17, 20 August 2020 Karsai talk contribs created page Extract zpr cd carbon (Created page with "#!/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=`a...")
- 07:24, 19 August 2020 Karsai talk contribs created page Electron Phonon Couplings: Statistical averages (Created page with "{{Template:Lattice Dynamics - Tutorial}} == Task == == Input == === {{TAG|POSCAR}} === === {{TAG|KPOINTS}} === === {{TAG|INCAR}} === == Calculation == == Download ==...")
- 04:51, 24 June 2020 Miranda.henrique talk contribs uploaded a new version of File:VASP lecture BSE.pdf (Fix on slide 8 where the k-point weight was included in the oscillator. The weight only appears in the absorption formula.)
- 12:29, 16 June 2020 Kaltakm talk contribs created page LFINITE TEMPERATURE (Created page with "{{TAGDEF|LFINITE_TEMPERATURE|[logical]|.FALSE.}} Description: {{TAG|LWAVE}} determines whether the wavefunctions are written to the {{TAG|WAVECAR}} file at the end of a run....")
- 12:17, 16 June 2020 Kaltakm talk contribs created page Matsubara Formalism (Created page with "The zero-temperature formalism of many-body perturbation theory breaks down for metals (system with zero band gap).")
- 19:30, 26 May 2020 Vaspmaster talk contribs created page Talk:KPOINTS (Created page with " On the fifth, sixth and seventh line the generating basis vectors must be given and the eighth line supplies the shift (if one likes to shift the k-mesh off <math>\Gamma</mat...")
- 08:16, 8 May 2020 Kresse talk contribs created page LMODELHF (Created page with "{{TAGDEF|LMODELHF|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LMODELHF}} selects a decomposition of the exchange functional based on a range separated screening, with f...")
- 11:11, 16 April 2020 Kresse talk contribs created page VCA (Created page with "{{TAGDEF|VCA|[real array]|read from the {{TAG|POTCAR}} file}} Description: {{TAG|VCA}} is short for the virtual crystal approximation; the tag allows to "weight" each species...")
- 05:35, 30 March 2020 Karsai talk contribs created page DYNMATFULL (Created page with "This file contains the eigenvalues, eigenvectors of the Hessian matrix, initial positions and atomic information of the system. ---- Category:FilesCategory:Input File...")
- 05:17, 30 March 2020 Karsai talk contribs created page SCALEE (Created page with "{{TAGDEF|SCALEE|[real]|1.0}} Description: This tag specifies the scaling of the Hamiltonian. ---- For thermodynamic integration this parameter controls the coupling paramete...")
- 16:57, 20 March 2020 Karsai talk contribs created page NCORE IN IMAGE1 (Created page with "{{TAGDEF|NCORE_IN_IMAGE1|[integer]|0}} Description: == Related Tags and Sections == {{TAG|VCAIMAGES}} ---- Category:INCARCategory:Molecular DynamicsCategory:Ther...")
- 16:52, 20 March 2020 Karsai talk contribs created page Category:Thermodynamic integration (Created page with "This category contains all tags related to thermodynamic integration.")
- 16:50, 20 March 2020 Karsai talk contribs deleted page Thermodynamic integration (content was: "{{TAG|VCAIMAGES}} Thermodynamic integrationCategory:Molecular Dynamics", and the only contributor was "Karsai" (talk))
- 16:45, 20 March 2020 Karsai talk contribs created page VCAIMAGES (Created page with "---- Category:INCARCategory:Molecular DynamicsCategory:Thermodynamic integration")
- 16:43, 20 March 2020 Karsai talk contribs created page Thermodynamic integration (Created page with "{{TAG|VCAIMAGES}}")
- 14:52, 26 February 2020 Karsai talk contribs created page Category:Alpha (Created page with "This category contains all features that at only available in the developers version of VASP.")
- 14:40, 24 February 2020 Kaltakm talk contribs created page NSTORB (Created page with "{{TAGDEF|NSTORB|[integer]}} {{DEF|NSTORB|-1|}} Description: {{TAG|NSTORB}} specifies the number of stochastic orbitals per cycle in the stochastic MP2 algorithm.{{cite|Schaef...")
- 14:34, 24 February 2020 Kaltakm talk contribs created page ESTOP (Created page with "{{TAGDEF|ESTOP|[real]}} {{DEF|ESTOP|0.05| }} Description: {{TAG|ESTOP}} specifies the stop condition for stochastic MP2.{{cite|Schaefer:JCP2017}} ---- {{TAGBL|ESTOP}} define...")
- 14:25, 24 February 2020 Kaltakm talk contribs created page LSMP2LT (Created page with "{{TAGDEF|LSMP2LT|.FALSE. {{!}} .TRUE.}} {{DEF|LSMP2LT|.FALSE.|}} Description: {{TAG|LSMP2LT}} selects a stochastic Laplace transformed MP2 algorithm. ---- If {{TAG|LSMP2LT}}...")
- 14:20, 24 February 2020 Kaltakm talk contribs created page MP2 (Created page with "By specifying {{TAG|ALGO}}=''MP2'' in the {{TAG|INCAR}} file VASP calculates MP2 correlation energies. It is strongly recommended to calculate all virtual states spanned by th...")
- 14:15, 24 February 2020 Kaltakm talk contribs created page LMP2LT (Created page with "{{TAGDEF|LMP2LT|.FALSE. {{!}} .TRUE.}} {{DEF|LMP2LT|.FALSE.|}} Description: {{TAG|LMP2LT}} selects a Laplace transformed MP2 algorithm. ---- If {{TAG|LMP2LT}}=.TRUE. and {{T...")
- 21:48, 3 February 2020 Vaspmaster talk contribs created page Talk:Toolchains (Created page with "{| class="wikitable" ! Compilers ! BLAS ! LAPACK ! ScaLAPACK ! MPI ! CUDA ! Other |- | | | | | | | |- | | | | | | | |- | | | | | | | |} {| class="wikitab...")
- 15:36, 3 February 2020 Vaspmaster talk contribs created page Cuda.conf (Created page with "<pre> # # N.B.: there is no CUDA-GPU gamma-only version # export VASP_TESTSUITE_EXE_STD="mpirun -np 4 $PWD/../bin/vasp_gpu" export VASP_TESTSUITE_EXE_NCL="mpirun -np 4 $PWD/.....")
- 15:35, 3 February 2020 Vaspmaster talk contribs created page Ompi+omp.conf (Created page with "<pre> # # define the commands that run vasp_std, vasp_ncl, and vasp_gam # kmp="-x KMP_AFFINITY=verbose,granularity=fine,compact,1,0 -x KMP_STACKSIZE=512m" nthrds=4 nranks=2...")
- 15:34, 3 February 2020 Vaspmaster talk contribs created page Impi+omp.conf (Created page with "# # define the commands that run vasp_std, vasp_ncl, and vasp_gam # nthrds=4 nranks=2 mpi="-np $nranks -ppn $nranks" omp="-genv OMP_NUM_THREADS=$nthrds -genv OMP_STACKSIZE=51...")
- 15:34, 3 February 2020 Vaspmaster talk contribs created page Fast.conf (Created page with "<pre> # # define the commands that run vasp_std, vasp_ncl, and vasp_gam # # Default: # ##export VASP_TESTSUITE_EXE_STD="mpirun -np 4 $PWD/../bin/vasp_std" ##export VASP_TESTSU...")
- 15:33, 3 February 2020 Vaspmaster talk contribs created page All.conf (Created page with "<pre> # # define the commands that run vasp_std, vasp_ncl, and vasp_gam # # Default: # ##export VASP_TESTSUITE_EXE_STD="mpirun -np 4 $PWD/../bin/vasp_std" ##export VASP_TESTSU...")
- 17:32, 31 January 2020 Vaspmaster talk contribs created page Talk:Installing VASP.6.X.X (Created page with "* Need to add the QD library for PGI! * Need to add the remark about LAPACK.3.3.6")
- 17:24, 31 January 2020 Vaspmaster talk contribs moved page Installing VASP.6.1.0 to Installing VASP.6.X.X without leaving a redirect
- 17:16, 31 January 2020 Vaspmaster talk contribs created page Installing VASP.5.X.X (Created page with "== Requirements == For the compilation of the parallel version of VASP the following software is mandatory: * Fortran and C compilers. * An implementation of MPI (Message Pa...")
- 17:16, 31 January 2020 Vaspmaster talk contribs created page Installing VASP.6.1.0 (Created page with "== Requirements == For the compilation of VASP the following software is mandatory: * Fortran (at least F2008 compliant), C and C++ compilers. * An implementation of the Me...")
- 14:50, 30 January 2020 Vaspmaster talk contribs created page Makefile.include.linux pgi acc (Created page with "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DC...")
- 14:49, 30 January 2020 Vaspmaster talk contribs created page Makefile.include.linux pgi omp (Created page with "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DC...")
- 14:48, 30 January 2020 Vaspmaster talk contribs created page Makefile.include.linux pgi (Created page with "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DC...")
- 14:47, 30 January 2020 Vaspmaster talk contribs created page Makefile.include.linux gnu omp (Created page with "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxGNU\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000...")
- 14:46, 30 January 2020 Vaspmaster talk contribs created page Makefile.include.linux gnu (Created page with "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxGNU\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000...")
- 14:45, 30 January 2020 Vaspmaster talk contribs created page Makefile.include.linux intel serial (Created page with "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxIFC\"\ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Duse_bse_te \ -Dtbdyn \...")
- 14:45, 30 January 2020 Vaspmaster talk contribs created page Makefile.include.linux intel omp (Created page with "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxIFC\"\ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000...")
- 14:29, 30 January 2020 Vaspmaster talk contribs created page Toolchains (Created page with "*A Debian based installation of VASP *A Ubuntu based installation of VASP *A Fedora based installation of VASP *A CentOS based installation of VASP *Linking...")
- 11:36, 30 January 2020 Vaspmaster talk contribs created page Talk:Installing VASP (Created page with "== Requirements == == Build system == == How to make VASP == == Archetypical makefile.include files == == Adapting makefile.include == === Precompiler variables ===...")
- 10:38, 30 January 2020 Karsai talk contribs moved page ML FFCAR to ML FF
- 10:37, 30 January 2020 Karsai talk contribs moved page ML FFNCAR to ML FFN
- 10:37, 30 January 2020 Karsai talk contribs moved page ML HISCAR to ML HIS
- 10:36, 30 January 2020 Karsai talk contribs moved page ML REGCAR to ML REG
- 10:33, 30 January 2020 Karsai talk contribs moved page ML ABNCAR to ML ABN
- 10:32, 30 January 2020 Karsai talk contribs moved page ML ABCAR to ML AB
- 15:36, 29 January 2020 Vaspmaster talk contribs created page Talk:Validation tests (Created page with "# 1. The VASP testsuite ------------------------------------------------------------------------ The VASP testsuite is located in `root/testsuite` where `root` is the root di...")
- 18:28, 27 January 2020 Vaspmaster talk contribs moved page Testsuite to Validation tests without leaving a redirect
- 18:20, 27 January 2020 Vaspmaster talk contribs created page Testsuite (Created blank page)
- 13:33, 16 December 2019 Kaltakm talk contribs created page LFOCKACE (Created page with "{{TAGDEF|LFOCKACE|.TRUE. {{!}} .FALSE. | .TRUE.}} Description: {{TAG|LHFCALC}} determines whether the Adaptively Compressed Exchange Operator is used.{{cite|linlin:jctc:2016}...")
- 08:35, 13 December 2019 Karsai talk contribs deleted page ML FF LMLMB (content was: "{{TAGDEF|ML_FF_LMLMB|[logical]|.TRUE.}} Description: This controls whether the many-body interaction term is included in the machine lea...", and the only contributor was "Karsai" (talk))
- 15:27, 28 November 2019 Schlipf talk contribs created page STOP ON (Created page with "{{TAGDEF|STOP_ON|Error{{!}}Alert|Error}} Description: {{TAG|STOP_ON}} defines if the code should stop on errors only or also on alerts. ---- There are two instances, why on...")
- 15:15, 28 November 2019 Vaspmaster talk contribs changed group membership for Miranda.henrique from (none) to administrator
- 15:14, 28 November 2019 User account Miranda.henrique talk contribs was created by Vaspmaster talk contribs
- 15:01, 14 November 2019 Karsai talk contribs created page File:Nio constr.tgz
- 15:01, 14 November 2019 Karsai talk contribs uploaded File:Nio constr.tgz
- 14:38, 14 November 2019 Karsai talk contribs created page File:VASP lecture RPA.pdf
- 14:38, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture RPA.pdf
- 14:36, 14 November 2019 Karsai talk contribs created page File:VASP lecture Basics2.pdf
- 14:36, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture Basics2.pdf
- 14:35, 14 November 2019 Karsai talk contribs deleted page File:VASP lecture RPA.pdf
- 14:35, 14 November 2019 Karsai talk contribs deleted page File:VASP lecture RPA.pdf (Deleted old revision 20191114142932!VASP_lecture_RPA.pdf)
- 14:32, 14 November 2019 Karsai talk contribs created page File:VASP lecture NMR.pdf
- 14:32, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture NMR.pdf
- 14:31, 14 November 2019 Karsai talk contribs created page File:VASP lecture HPC.pdf
- 14:31, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture HPC.pdf
- 14:30, 14 November 2019 Karsai talk contribs created page File:VASP lecture BSE.pdf
- 14:30, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture BSE.pdf
- 14:29, 14 November 2019 Karsai talk contribs created page File:VASP lecture Basics3.pdf
- 14:29, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture Basics3.pdf
- 14:29, 14 November 2019 Karsai talk contribs uploaded a new version of File:VASP lecture RPA.pdf
- 14:25, 14 November 2019 Karsai talk contribs created page File:VASP lecture Dielectric.pdf
- 14:25, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture Dielectric.pdf
- 14:25, 14 November 2019 Karsai talk contribs created page File:VASP lecture Hybrids.pdf
- 14:25, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture Hybrids.pdf
- 14:24, 14 November 2019 Karsai talk contribs created page File:VASP lecture Basics.pdf
- 14:24, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture Basics.pdf
- 14:21, 14 November 2019 Karsai talk contribs created page File:XANES Diamond.tgz
- 14:21, 14 November 2019 Karsai talk contribs uploaded File:XANES Diamond.tgz
- 14:20, 14 November 2019 Karsai talk contribs created page File:Ammonia flipping.tgz
- 14:20, 14 November 2019 Karsai talk contribs uploaded File:Ammonia flipping.tgz
- 14:19, 14 November 2019 Karsai talk contribs created page File:Tutorial ammonia flipping.pdf
- 14:19, 14 November 2019 Karsai talk contribs uploaded File:Tutorial ammonia flipping.pdf
- 14:17, 14 November 2019 Karsai talk contribs created page File:Si HSE band.tgz
- 14:17, 14 November 2019 Karsai talk contribs uploaded File:Si HSE band.tgz
- 14:16, 14 November 2019 Karsai talk contribs deleted page NiO LSDA (content was: "*{{TAG|INCAR}} NiO LSDA AFM {{TAGBL|SYSTEM}} = "NiO" Electronic minimization {{TAGBL|ENCUT}} = 300 {{TAGBL|EDIFF}} = 1E-4 {{TAGBL|LORBIT}} = 11 {{TAGBL|LREAL}} = .False. {{TAGBL|ISTART}} = 0 {{TAG...")
- 14:13, 14 November 2019 Karsai talk contribs deleted page NiO L(S)DA+U (content was: "Description: AFM NiO in the L(S)DA+U (Dudarev's approach). ---- *{{TAG|INCAR}} NiO LSDA AFM {{TAGBL|SYSTEM}} = "NiO" Electronic minimization {{TAGBL|ENCUT}} = 300 {{TAGBL|EDIFF}} = 1E-4 {{TAGBL|LORBIT}} = 1...")
- 14:12, 14 November 2019 Karsai talk contribs created page File:Nio hse06.tgz
- 14:12, 14 November 2019 Karsai talk contribs uploaded File:Nio hse06.tgz
- 14:10, 14 November 2019 Karsai talk contribs created page File:Nio gga+u.tgz
- 14:10, 14 November 2019 Karsai talk contribs uploaded File:Nio gga+u.tgz
- 14:09, 14 November 2019 Karsai talk contribs created page File:Nio gga.tgz
- 14:09, 14 November 2019 Karsai talk contribs uploaded File:Nio gga.tgz
- 13:47, 14 November 2019 Karsai talk contribs created page File:Nio SOC.tgz
- 13:47, 14 November 2019 Karsai talk contribs uploaded File:Nio SOC.tgz
- 13:23, 14 November 2019 Karsai talk contribs created page File:2 8 fccNi dos.tgz
- 13:23, 14 November 2019 Karsai talk contribs uploaded File:2 8 fccNi dos.tgz
- 13:21, 14 November 2019 Karsai talk contribs created page File:Nio Jcoupl.tgz
- 13:21, 14 November 2019 Karsai talk contribs uploaded File:Nio Jcoupl.tgz