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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).

08:16, 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))
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:INCAR Category:Machine Learning Category:Machine Learned Force Fields Category: Alpha", and the only contributor was "Karsai" (talk))
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}}.")
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))
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))
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"...")