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10:17, 8 February 2024 Huebsch talk contribs created page POTCAR tag (Redirected page to Category:POTCAR tag) Tag: New redirect
10:11, 8 February 2024 Huebsch talk contribs created page Category:POTCAR tag (Created page with "The {{FILE|POTCAR}} file contains the pseudopotentials. The settings it contains should not be edited by the user, but it sometimes helps to understand their meaning. Below is a list of '''POTCAR tags'''. Category:Pseudopotentials")
22:16, 7 February 2024 Karsai talk contribs created page File:Pareto Azobenzene.png
22:16, 7 February 2024 Karsai talk contribs uploaded File:Pareto Azobenzene.png
21:56, 7 February 2024 Karsai talk contribs created page File:Pareto Ethanol.png
21:56, 7 February 2024 Karsai talk contribs uploaded File:Pareto Ethanol.png
17:48, 7 February 2024 Tal talk contribs created page TDDFT calculations (Redirected page to Bethe-Salpeter-equations calculations) Tag: New redirect
17:44, 7 February 2024 Tal talk contribs moved page Construction:Time-dependent density-functional theory calculations to Time-dependent density-functional theory calculations
16:50, 7 February 2024 Svijay talk contribs moved page Construction:Practical Considerations for Transition State Calculations to Construction:Practical considerations for transition state finding calculations
16:39, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD MBD BETA (Created page with "{{DISPLAYTITLE:LIBMBD_MBD_BETA}} {{TAGDEF|LIBMBD_MBD_BETA|[real]|value that was determined for the exchange-correlation functional set with {{TAG|LIBMBD_XC}}}} Description: {{TAG|LIBMBD_MBD_BETA}} sets the value of the scaling factor <math>\beta</math> in the many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_MBD_BETA}} allows to choose the value of the damp...")
16:15, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD MBD A (Created page with "{{DISPLAYTITLE:LIBMBD_MBD_A}} {{TAGDEF|LIBMBD_MBD_A|[real]|6.0}} Description: {{TAG|LIBMBD_MBD_A}} sets the value of the scaling factor <math>s_R</math> in the Tkatchenko-Scheffler method{{cite|tkatchenko:prl:09}} as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_MBD_A}} allows to choose the value of the scaling factor <math>s_R</math> in the Tkatchenko-Scheffler method{{cit...")
16:03, 7 February 2024 Tal talk contribs created page Construction:BSEELECTRON (Created page with "{{TAGDEF|BSEELECTRON|[integer],[integer],[integer]|}} Description: {{TAG|BSEELECTRON}} sets the coordinates of the fixed electron in the exciton wavefunction calculated in BSE. The coordinates are provided in direct (fractional) coordinates. == Related tags and sections == {{TAG|BSE}}, {{TAG|BSEFATBAND}}, BSE calculations {{sc|NBSEEIG|Examples|Examples that use this tag}} ---- Category:INCAR tag Category:Many-body perturbation theoryCategory:Bethe-Salpeter...")
15:50, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD TS SR (Created page with "{{DISPLAYTITLE:LIBMBD_TS_SR}} {{TAGDEF|LIBMBD_TS_SR|[real]|20}} Description: {{TAG|LIBMBD_TS_SR}} sets the value of the damping parameter <math>d</math> in the Tkatchenko-Scheffler method{{cite|tkatchenko:prl:09}} as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_TS_SR}} allows to choose the value of the damping parameter <math>d</math> in the Tkatchenko-Scheffler method{{ci...")
15:41, 7 February 2024 Tal talk contribs created page Construction:BSEHOLE (Created page with "{{TAGDEF|NBSEEIG|[integer]|1}} Description: {{TAG|NBSEEIG}} sets the number of BSE eigenvectors written to the {{FILE|BSEFATBAND}} output file. == Related tags and sections == {{TAG|BSE}}, {{TAG|BSEFATBAND}}, BSE calculations {{sc|NBSEEIG|Examples|Examples that use this tag}} ---- Category:INCAR tag Category:Many-body perturbation theory Category:Bethe-Salpeter equations")
14:48, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD TS D (Created page with "{{DISPLAYTITLE:LIBMBD_TS_D}} {{TAGDEF|LIBMBD_TS_D|[real]|default set by the exchange-correlation functional chosen with {{TAG|LIBMBD_XC}}}} Description: {{TAG|LIBMBD_TS_D}} sets the number of points on the grid of imaginary frequencies used in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_N_OMEGA_GRID}} allows to choose the number of points on the grid of imaginary frequencies used in the...")
13:39, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD XC (Created page with "{{DISPLAYTITLE:LIBMBD_XC}} {{TAGDEF|LIBMBD_XC|[array of three integers]|determined in libMBD according to the cell shape}} Description: {{TAG|LIBMBD_XC}} sets the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_XC}} allows to choose the k-mesh of the collective oscillations defined in the methods available in the libr...")
13:25, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD K GRID (Created page with "{{DISPLAYTITLE:LIBMBD_K_GRID}} {{TAGDEF|LIBMBD_K_GRID|[real]|0.5 (default in libMBD)}} Description: {{TAG|LIBMBD_K_GRID}} is the shift for the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_K_GRID}} allows to choose a shift for the k-mesh of the collective oscillations defined in the methods available in the library...")
13:02, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD K GRID SHIFT (Created page with "{{DISPLAYTITLE:LIBMBD_K_GRID_SHIFT}} {{TAGDEF|LIBMBD_K_GRID_SHIFT|[integer]|15 (default in libMBD)}} Description: {{TAG|LIBMBD_K_GRID_SHIFT}} is the number of points on the grid of imaginary frequencies used in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_N_OMEGA_GRID}} allows to choose the number of points on the grid of imaginary frequencies used in the library libMBD of many-body disp...")
12:04, 7 February 2024 Vaspmaster talk contribs created page Construction:BEXT (Created page with " {{TAGDEF|BEXT|[real array]}} {{DEF|BEXT|0.0|if {{TAG|ISPIN}}{{=}}2|3*0.0|if {{TAG|LNONCOLLINEAR}}{{=}}.TRUE.| N/A | else}} Description: ---- == Related tags and articles == ---- ")
11:08, 7 February 2024 Svijay talk contribs created page Construction:Practical Considerations for Transition State Calculations (Created page with "This page details a few practical considerations for obtaining accurate and reliable transition state energies using VASP.")
10:44, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD N OMEGA GRID (Created page with "{{DISPLAYTITLE:LIBMBD_N_OMEGA_GRID}} {{TAGDEF|LIBMBD_N_OMEGA_GRID|[integer]}} Description: {{TAG|LIBMBD_N_OMEGA_GRID}} is the number of points on the grid of imaginary frequencies for the van der Waals methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_METHOD}} can be set to a label (string) corresponding to one of the methods listed on the libMBD website (see '''method'''...")
07:28, 7 February 2024 Huebsch talk contribs created page POT (Created page with "The {{FILE|POT}} file contains the local potential (in eV), including the augmentation part. It is written if {{TAG|LVTOT}}=T, and it can be used to restart a calculation that requires the local potential as a restart quantity, e.g., for the optimized effective potential (OEP) method. For {{TAG|LVTOT}}=T and {{TAG|LH5}}=T, the content of the {{FILE|POT}} file is written to the restart file {{FILE|vaspwave.h5}} instead. If you are interested in the local potential as a...")
16:20, 6 February 2024 Miranda.henrique talk contribs deleted page Diffcult to converge systems (content was: "#REDIRECT Difficult to converge systems", and the only contributor was "Miranda.henrique" (talk))
16:16, 6 February 2024 Miranda.henrique talk contribs deleted page Construction:Diffcult to converge systems (content was: "#REDIRECT Diffcult to converge systems", and the only contributor was "Miranda.henrique" (talk))
15:21, 6 February 2024 Huebsch talk contribs created page Makefile.include.aocc ompi aocl omp (Created page with "{{DISPLAYTITLE:makefile.include.aocc_ompi_aocl_omp}} <pre> # Default 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 = flang -E -ffree-form -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP...")
15:19, 6 February 2024 Huebsch talk contribs created page Makefile.include.aocc ompi aocl (Created page with "<pre> # Default 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 = flang -E -ffree-form -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS) FC = mpif90 FCL = mpif90 FREE = -ffree-form...")
15:08, 6 February 2024 Miranda.henrique talk contribs deleted page Construction:Computing the phonon dispersion (content was: "#REDIRECT Computing the phonon dispersion", and the only contributor was "Miranda.henrique" (talk))
14:54, 6 February 2024 Huebsch talk contribs created page Makefile.include.oneapi omp (Created page with "{{DISPLAYTITLE:makefile.include.oneapi_omp}} <pre> # Default 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 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)...")
14:51, 6 February 2024 Huebsch talk contribs created page Makefile.include.oneapi (Created page with "{{DISPLAYTITLE:makefile.include.oneapi}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS) FC = mpiifort -fc=ifx...")
09:45, 6 February 2024 Huebsch talk contribs deleted page VACPOTAV (content was: "#REDIRECT LVACPOTAV", and the only contributor was "Svijay" (talk))
09:42, 6 February 2024 Huebsch talk contribs created page WRT POTENTIAL (Created page with "{{TAGDEF|WRT_POTENTIAL|string|None}} {{DISPLAYTITLE:WRT_POTENTIAL}} Description: Select the potential to be written as a post-processing. ---- {{TAG|WRT_POTENTIAL}} can select one or multiple local potentials on the real-space grid in the unit cell to be written, e.g., {{TAGBL|WRT_POTENTIAL}} = total or {{TAGBL|WRT_POTENTIAL}} = hartree ionic The output is written to {{FILE|vaspout.h5}} and can be accessed either by py4vasp or HDF5 command-line tools (h5ls, h5dump)....")
12:11, 5 February 2024 Wolloch talk contribs created page Construction:Band-decomposed charge densities (Created page with "The partial (band-decomposed) charge density can be used to analyze the contributions of different orbitals or energy ranges to a specific region in real space. It helps in gaining insight and visualizing electronic, magnetic, or transport properties, and is especially important when simulating scanning tunneling microscopy (STM) pictures. In VASP, the calculation of partial charges is a quick post-processing step that is selected by setting {{TAG|LPARD}} = .TRUE. in the...")
10:11, 5 February 2024 Wolloch talk contribs created page Construction:LPARD (Created page with "{{TAGDEF|LPARD|[logical]|.FALSE.}} Description: Determines whether partial (band and/or '''k''' point decomposed) charge densities are evaluated. ---- A {{TAG|LPARD}} calculation is a postprocessing step that requires a pre-converged calculation. It writes the partial density, or multiple partial charge densities, to one {{FILE|PARCHG}} file or several PARCHG.*.* files, depending of the setting of {{TAG|LSEPB}} and {{TAG|LSEPK}}. {{NB|warning| The orbitals read from th...")
09:57, 5 February 2024 Svijay talk contribs moved page VACPOTAV to LVACPOTAV (Change in tag name)
08:44, 5 February 2024 Svijay talk contribs created page VACPOTFLAT (Created page with "'''VACPOTFLAT''' = [real] Default: '''VACPOTFLAT''' = 0.1 V/Å If the 2D-averaged electric field in a region of space determined by VACPOTAV is smaller than '''VACPOTFLAT''' the region is considered to be field free. {{NB|tip| Increase '''VACPOTFLAT''' in case you need a quick estimation of the vacuum potential and decrease it in case you need a precise value. Note that if you have a large enough cell and a small enough {{TAG|EDIFF}} how small '''VACPOTAV''' shoul...") Tag: Visual edit: Switched
07:47, 5 February 2024 Svijay talk contribs created page VACPOTAV (Introduce VACPOTAV) Tag: Visual edit
10:20, 2 February 2024 Ftran talk contribs created page Construction:LIBMBD METHOD (Created page with "{{DISPLAYTITLE:LIBMBD_METHOD}} {{TAGDEF|LIBMBD_METHOD|[string]}} Description: {{TAG|LIBMBD_METHOD}} selects the van der Waals methods vailable in the linMBD libraryp ecifies the exchange or exchange-correlation functional from the library of exchange-correlation functionals Libxc{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|lhermann:jcp:2023}}. ---- {{NB|important| This feature is available from VASP.6.3.0 onwards that needs to be compiled with Precompiler_options#-DUSELIB...")
09:12, 2 February 2024 Ftran 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 that closely resembles your system as a starting point. It is necessary to customize it anyways to set appropriate paths etc. Optionally, you can enable additional features by setting precompiler flags or linking VASP to other libraries. For instance, we strongly recommend enabling HDF5 support....")
09:10, 2 February 2024 Ftran 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, the advanced molecular dynamics features, etc. Many precompiler flags are set by default in the templates provided for the makefile.include file. The commands are as follows: ;CPP :The command to invoke the precompiler you want to use, for instance: :* Using Intel's Fortran precompiler: :<pre>CPP=fpp -f_com=no...")
16:44, 1 February 2024 Wolloch talk contribs created page Construction:PARCHG (Created page with "{{FILE|PARCHG}} is an output file created when partial charge densities are calculated by setting {{TAG|LPARD}} = .TRUE.. The file has the same structure as the {{FILE|CHG}} file, containing the structure followed by the charge density on the fine FFT grid, but missing the augmentation occupancies that are written to {{FILE|CHGCAR}}. The units are also equivalent to {{FILE|CHG}} and {{FILE|CHGCAR}}, charge density <math>n(r)</math> multiplied by the grid volume <math>V_\...")
15:32, 1 February 2024 Wolloch talk contribs moved page CONSTUCTION:LSEPK to Construction:LSEPK
15:29, 1 February 2024 Wolloch talk contribs created page CONSTUCTION:LSEPK (Created page with "{{TAGDEF|LSEPK|[logical]|.FALSE.}} Description: Specifies whether the partial charge density is summed up for all selected kpoints or separated and printed out in different files. ---- If {{TAG|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands and kpoints depending on the setting of the tags {{TAG|IBAND}}, {{TAGO|KPUSE}}, {{TAGO|NBMOD}}, and {{TAGO|EINT}}. If {{TAG|LSEPK}} is set to .TRUE. separate PARCHG.ALLB.nk or PARCHG.nb.nk files are c...")
15:25, 1 February 2024 Wolloch talk contribs created page Construction:LSEPB (Created page with "{{TAGDEF|LSEPB|[logical]|.FALSE.}} Description: Specifies whether the partial charge density is summed up for all selected bands or separated and printed out in different files. ---- If {{TAG|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands selected via the {{TAG|IBAND}}, {{TAG|NBMOD}}, and {{TAG|EINT}} tags. If {{TAG|LSEPB}} is set to .TRUE. separate PARCHG.nb.ALLK or PARCHG.nb.nk files are created, dependent on the {{TAG|LSEPK}} tag. If...")
14:43, 1 February 2024 Wolloch talk contribs created page Construction:IBAND (Created page with "{{TAGDEF|IBAND|[integer array]|not set}} Description: {{TAG|IBAND}} sets a list of bands that contribute to calculating the partial charge density. ---- {{TAG|IBAND}} selects a subset of bands for which the partial charge density is calculated when {{TAG|LPARD}} = .TRUE.. Partial charge densities are written to the {{FILE|PARCHG}} file, or one of its variants, depending on the setting of {{TAG|LSEPB}} and {{TAG|LSEPK}}. {{NB|mind|Setting {{TAG|IBAND}} will automatically...")
06:48, 1 February 2024 Huebsch talk contribs created page Dielectric properties (Redirected page to Category:Dielectric properties) Tag: New redirect
16:03, 31 January 2024 Ftran talk contribs created page Construction:METAGGA (Created page with "{{TAGDEF|METAGGA|SCAN {{!}} RTPSS {{!}} MBJ {{!}} LIBXC {{!}} ...}} Default: {{TAG|GGA}}=PE is used if {{TAG|GGA}} and {{TAG|METAGGA}} are both not specified. Description: selects a meta-GGA functional. {{NB|mind| *If you select a meta-GGA functional, make sure that you use POTCAR files that are suited for meta-GGA functionals. *Depending on the meta-GGA that is chosen, it may be recommended to use a Available PAW pote...")
11:28, 31 January 2024 Huebsch talk contribs moved page Construction:LWRITE SPN to LWRITE SPN without leaving a redirect
11:23, 31 January 2024 Huebsch talk contribs moved page Construction:Category:Dielectric properties to Category:Dielectric properties without leaving a redirect
11:23, 31 January 2024 Huebsch talk contribs deleted page Category:Dielectric properties (Deleted to make way for move from "Construction:Category:Dielectric properties")
11:02, 31 January 2024 Wolloch talk contribs created page Construction:NBMOD (Created page with "{{TAGDEF|NBMOD|-3 {{!}} -2 {{!}} -1 {{!}} 0 {{!}} [positive integer]}} {{DEF|MYTAG|n| if {{TAG|IBAND}} is set and contains n values |-2| if {{TAG|EINT}} is set and {{TAG|IBAND}} is not set |-1| if neither {{TAG|EINT}} nor {{TAG|IBAND}} are set}} Description: {{TAG|NBMOD}} controls how bands are selected when computing partial charge densities. ---- {{TAG|NBMOD}} is used in conjunction with other tags to define the selection of partial charge densities. * {{TAG|NBMO...")