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  • 13:56, 20 March 2024ML DESC TYPE (hist | edit) ‎[3,960 bytes]Karsai (talk | contribs) (Created page with "{{DISPLAYTITLE:ML_DESC_TYPE}} {{TAGDEF|ML_DESC_TYPE|[integer]|0}} Description: This tag selects the descriptor type of the three-body descriptor used in machine learning force fields. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- {{NB|mind|This tag is only available for {{TAG|ML_MODE}}{{=}}'refit' and {{TAG|ML_MODE}}{{=}}'run'}}. This tag selects how the three-body descriptor is calculated and the following options are available: *{{TAG|ML_DESC_TYPE}}=0:...")
  • 08:06, 21 February 2024DMFT BASIS (hist | edit) ‎[1,021 bytes]Kaltakm (talk | contribs) (Created page with "{{DISPLAYTITLE:DMFT_BASIS}} {{TAGDEF|DMFT_BASIS|MLWF {{!}} BLOCH {{!}} LOCPROJ}} Description: Specifies which basis is used for Coulomb matrix elements in CRPA calculations. ---- This tag is effective for {{TAG|ALGO}}=CRPA[R] and {{TAG|ALGO}}=2E4W and is ignored otherwise. The tag affects how {{TAG|NTARGET_STATES}} is interpreted. For instance DMFT_BASIS = BLOCH NTARGET_STATES = 1 4 5 8 evaluates the Coulomb matrix elements in the Bloch basis for band 1, 4, 5 and...")
  • 17:10, 8 February 2024BEXT (hist | edit) ‎[3,072 bytes]Vaspmaster (talk | contribs) (Created page with "{{DISPLAYTITLE:BEXT}} {{TAGDEF|BEXT|[real array]}} {{DEF|BEXT|0.0|if {{TAG|ISPIN}}{{=}}2|3*0.0|if {{TAG|LNONCOLLINEAR}}{{=}}.TRUE.| N/A | else}} Description: {{TAG|BEXT}} specifies an external magnetic field. ---- By means of the {{TAG|BEXT}} one may specify an external magnetic field that acts on the electrons in a Zeeman-like manner. This interaction is carried by an additional potential of the following form: * For {{TAG|ISPIN}}=2: :<math> V^{\uparrow} = V^{\uparr...")
  • 10:39, 8 February 2024LEXCH (hist | edit) ‎[757 bytes]Huebsch (talk | contribs) (Created page with "{{TAGDEF|LEXCH|[string]}} {{TAGDEF|LEXCH|CA.OR.PBE}} {{DEF| LEXCH |CA|for LDA pseudopotentials|PE|for GGA pseudopotentials}} Definition: Set the default exchange-correlation functional. ----- The functional specified by {{TAG|LEXCH}} was used as a reference when the PAW potential was created. The transferability of PAW potentials to other exchange-correlation functionals is quite well. So, the functional used during the calculation can be freely adjusted (de...")
  • 07:28, 7 February 2024POT (hist | edit) ‎[892 bytes]Huebsch (talk | contribs) (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...")
  • 15:21, 6 February 2024Makefile.include.aocc ompi aocl omp (hist | edit) ‎[2,772 bytes]Huebsch (talk | contribs) (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 2024Makefile.include.aocc ompi aocl (hist | edit) ‎[2,467 bytes]Huebsch (talk | contribs) (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...")
  • 14:54, 6 February 2024Makefile.include.oneapi omp (hist | edit) ‎[2,468 bytes]Huebsch (talk | contribs) (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 2024Makefile.include.oneapi (hist | edit) ‎[2,171 bytes]Huebsch (talk | contribs) (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...")
  • 09:42, 6 February 2024WRT POTENTIAL (hist | edit) ‎[4,070 bytes]Huebsch (talk | contribs) (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)....")
  • 08:44, 5 February 2024VACPOTFLAT (hist | edit) ‎[745 bytes]Svijay (talk | contribs) (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 2024LVACPOTAV (hist | edit) ‎[3,870 bytes]Svijay (talk | contribs) (Introduce VACPOTAV) Tag: Visual edit originally created as "VACPOTAV"
  • 15:29, 1 February 2024LSEPK (hist | edit) ‎[2,185 bytes]Wolloch (talk | contribs) (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...") originally created as "CONSTUCTION:LSEPK"
  • 10:51, 19 January 2024LTSSURF (hist | edit) ‎[604 bytes]Tbucko (talk | contribs) (Created page with "{{TAGDEF|LTSSURF|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: if {{TAGDEF|LTSSURF}} set to .TRUE., the standard parametrization of the Tkatchenko-Scheffler method is replaced by the one designed to enable reliable modeling of structure and stability for a broad class of organic molecules adsorbed on metal surfaces is activated<ref>[https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.035118 V. G. Ruiz, W. Liu, and A. Tkatchenko, Phys. Rev. B 93, 035118 (2016).]</ref...")
  • 12:20, 3 January 2024Minimal reproducible example (hist | edit) ‎[2,442 bytes]Huebsch (talk | contribs) (Created page with "A '''minimal reproducible example''' is a set of input and output files that allow a bug, problem, or result to be demonstrated and reproduced. A crucial point is that the '''minimal reproducible example''' should be as small and simple as possible. It is helpful to create a '''minimal reproducible example''' when reporting an issue to a colleague, supervisor, or on the [https://www.vasp.at/forum/ VASP forum], but also as a starting point to explore more options and fe...")