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Combined display of all available logs of VASP Wiki. You can narrow down the view by selecting a log type, the username (case-sensitive), or the affected page (also case-sensitive).
- 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.)