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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).
- 14:10, 20 March 2024 Karsai talk contribs deleted page Construction:ML NRANK SPARSDES (content was: "{{DISPLAYTITLE:ML_NRANK_SPARSDES}} {{TAGDEF|ML_NRANK_SPARSDES|[integer]|5}} Description: This tag sets the number of highest eigenvalues to which the correlation is measured within the angular descriptor sparsification (within the machine learning force field method). {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- This tag usually does not need to be changed by th...", and the only contributor was "Karsai" (talk))
- 14:09, 20 March 2024 Karsai talk contribs deleted page Construction:ML RDES SPARSDES (content was: "{{DISPLAYTITLE:ML_RDES_SPARSDES}} {{TAGDEF|ML_RDES_SPARSDES|[real]|0.5}} Description: Sets the ratio of descriptors kept during angular-descriptor sparsification. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- During angular-descriptor sparsification ({{TAG|ML_LSPARSDES}}=T), insignifi...", and the only contributor was "Karsai" (talk))
- 14:08, 20 March 2024 Karsai talk contribs deleted page Construction:ML LSPARSDES (content was: "{{DISPLAYTITLE:ML_LSPARSDES}} {{TAGDEF|ML_LSPARSDES|[logical]|.FALSE.}} Description: Specifies whether angular-descriptor sparsification is enabled within the machine learning force field method. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- To use the Machine learning force field: Theory#Sparsification of angular descriptors|sparsification of angular descripto...", and the only contributor was "Karsai" (talk))
- 14:07, 20 March 2024 Karsai talk contribs deleted page Construction:ML DESC TYPE (content was: "{{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-bo...", and the only contributor was "Karsai" (talk))
- 13:56, 20 March 2024 Karsai talk contribs created page ML DESC TYPE (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:...")
- 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
- 14:45, 10 January 2024 Karsai talk contribs created page Construction:ML NRANK SPARSDES (Created page with "{{DISPLAYTITLE:ML_NRANK_SPARSDES}} {{TAGDEF|ML_NRANK_SPARSDES|[integer]|5}} Description: This tag sets the number of highest eigenvalues to which the correlation is measured within the angular descriptor sparsification (within the machine learning force field method). ---- This tag usually should not be changed by the user! For details on the theory of angular descriptor sparsification see Machine learning force field: Theory#Sparsification of angular descriptors|her...")
- 14:43, 10 January 2024 Karsai talk contribs created page Construction:ML RDES SPARSDES (Created page with "{{DISPLAYTITLE:ML_RDES_SPARSDES}} {{TAGDEF|ML_RDES_SPARSDES|[real]|0.5}} Description: Sets the ratio of descriptors kept during angular-descriptor sparsification. ---- During angular-descriptor sparsification ({{TAG|ML_LSPARSDES}}=T), insignificant angular descriptors are removed based on a leverage scoring. The percentage of angular descriptors that are kept is determined by the value of {{...")
- 12:30, 10 January 2024 Karsai talk contribs created page Construction:ML LSPARSDES (Created page with "{{DISPLAYTITLE:ML_LSPARSDES}} {{TAGDEF|ML_LSPARSDES|[logical]|.FALSE.}} Description: Specifies whether angular-descriptor sparsification is enabled within the machine learning force field method. {{NB|mind|This tag is only available as of VASP 6.5.0.}} ---- To use the sparsification of angular descriptors set the following tags: *{{TAG|ML_LSPARSDES}}=''.TRUE.''. *The ratio of the selected de...")
- 11:40, 8 January 2024 Karsai talk contribs created page Construction:ML DESC TYPE (Created page with "{{DISPLAYTITLE:ML_DESC_TYPE}} {{TAGDEF|ML_DESC_TYPE|[integer]|1}} Description: This tag selects the descriptor type used in machine learning force fields. ---- This tag is only available for {{TAG|ML_MODE}}='refit' and {{TAG|ML_MODE}}='run'. == Related tags and articles == {{TAG|ML_LMLFF}}, {{TAG|ML_MODE}}, {{TAG|ML_LSPARSDES}}, {{TAG|ML_RDES_SPARSDES}} {{sc|ML_IALGO_LINREG|Examples|Examples that use this tag}} ---- Category:INCAR tagCategory:Machine-learned fo...")
- 11:58, 5 October 2023 Karsai talk contribs created page Construction:Category:Biased molecular dynamics (Created page with "== Theoretical background == The probability density for a geometric parameter ΞΎ of the system driven by a Hamiltonian: :<math> H(q,p) = T(p) + V(q), \; </math> with ''T''...")
- 10:34, 10 August 2023 Karsai talk contribs deleted page Construction:ISIF (content was: "{{TAGDEF|ISIF|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4 {{!}} 5 {{!}} 6 {{!}} 7}} {{DEF|ISIF|0|for {{TAG|IBRION}}{{=}}0 (molecular dynamics) or {{TAG|LHFCALC}}{{=}}.TRUE.|2|else}} Description: {{TAG|ISIF}} determines whether the stress tensor is calculated and which principal degrees-of-freedom are allowed to change in relaxation and molecular dynamics runs. ---- {{TAG|ISIF}} determines whet...", and the only contributor was "Jona" (talk))
- 10:23, 10 July 2023 Karsai talk contribs created page Construction:Best practices for machine-learned force fields (Created page with "Using the machine-learning-force-fields method, VASP can construct force fields based on ab-initio simulations. When constructing, t...")
- 15:34, 3 July 2023 Karsai talk contribs moved page Construction:Machine learning force field: Theory to Machine learning force field: Theory
- 15:34, 3 July 2023 Karsai talk contribs deleted page Machine learning force field: Theory (content was: "Here we present the theory for on-the-fly machine learning force fields. The theory will be presented in a very condensed manner and for a more detailed description of the methods, we refer the readers to Refs. {{cite|jinnouchi:prl:2019}}, {{cite|jinnouchi2:arx:2019}} and {{cite|jinnouchi:jcm:20}}. == Introduction == Molecular dynamics is one of the most important methods for th...", and the only contributor was "Karsai" (talk))
- 12:52, 16 June 2023 Karsai talk contribs created page Construction:Machine learning force field: Theory (Created page with "Here we present the theory for on-the-fly machine learning force fields. The theory will be presented in a very condensed manner and for a more detailed description of the met...")
- 09:03, 28 April 2023 Karsai talk contribs deleted page Construction:ML MCONF (content before blanking was: "{{DISPLAYTITLE:ML_MCONF}} {{TAGDEF|ML_MCONF|[integer]|see below}} Description: This tag sets the maximum number of structures stored in memory that are used for training in the machine learning force field method. ---- The defaults for {{TAG|ML_MCONF}} are different for each different {{TAG|ML_MODE}} setting. Here are the defaults for each mode: *{{TAG|ML_MODE}}='TRAIN': **No {{TAG|ML_AB}} present (learning from scratch): <math>\quad</math> min(1500, max(1,{{T...")
- 16:41, 27 April 2023 Karsai talk contribs created page Construction:ML MCONF (Created page with "{{DISPLAYTITLE:ML_MCONF}} {{TAGDEF|ML_MCONF|[integer]|1500}} Description: This tag sets the maximum number of structures stored in memory which are used for training in the m...")
- 09:13, 14 April 2023 Karsai talk contribs deleted page Construction:Best practices for machine-learned force fields (content was: "Using the machine-learning-force-fields method, VASP can construct force fields based on ab-initio simulations. When constructing, testing, re-learning, and applying a force field, many aspects must be carefully considered. Some best practices are listed here, but note that the list is not exhaustive and the method has not yet been applied to...", and the only contributor was "Jona" (talk))
- 09:12, 14 April 2023 Karsai talk contribs deleted page Construction:ML MODE (content was: "{{DISPLAYTITLE:ML_MODE}} {{TAGDEF|ML_MODE|[string]|NONE}} Description: String-based tag selecting operation mode for machine learning force fields. {{NB|mind|This tag is only available as of VASP.6.4.0.}} ---- This tag acts as a "super tag" and selects the operation mode by selecting the defaults for all other tags. Every tag that is affected by this "super tag" can be overwritt...", and the only contributor was "Karsai" (talk))
- 09:11, 14 April 2023 Karsai talk contribs deleted page Construction:ML MB (content was: "{{DISPLAYTITLE:ML_MB}} {{TAGDEF|ML_MB|[integer]|see below}} Description: This tag sets the maximum number of local reference configurations (i.e. basis functions in the kernel) in the machine learning force field method. ---- The defaults for {{TAG|ML_MB}} are different for each different {{TAG|ML_MODE}} setting. Here are the defaults for each mode: *{{TAG|ML_MODE}}='TRAIN': **...", and the only contributor was "Karsai" (talk))
- 09:10, 14 April 2023 Karsai talk contribs deleted page Construction:ML ICRITERIA (content was: "{{DISPLAYTITLE:ML_ICRITERIA}} {{TAGDEF|ML_ICRITERIA|[integer]}} {{DEF|ML_ICRITERIA|3|for {{TAG|ML_MODE}} {{=}} SELECT|1|else}} Description: Decides whether ({{TAG|ML_ICRITERIA}}>0) or how the Bayesian error threshold ({{TAG|ML_CTIFOR}}) is updated within the machine learning force field method. {{TAG|ML_CTIFOR}} determines whether a first-principles calculation is performed. ---- The use of this tag in combination with the learning algorithms is described here: Machine lear...")
- 11:12, 31 March 2023 Karsai talk contribs created page Construction:ML MB (Created page with "{{DISPLAYTITLE:ML_MB}} {{TAGDEF|ML_MB|[integer]|1500}} Description: This tag sets the maximum number of local reference configurations (i.e. basis functions in the kernel) in...")
- 20:12, 28 March 2023 Karsai talk contribs created page Construction:ML MODE (Created page with "{{DISPLAYTITLE:ML_MODE}} {{TAGDEF|ML_MODE|[string]|NONE}} Description: String based tag selecting operation mode for machine learning force fields. {{NB|warning|The descripti...")
- 08:17, 9 January 2023 Karsai talk contribs created page ML MODE (Created page with "{{DISPLAYTITLE:ML_MODE}} {{TAGDEF|ML_MODE|[string]|NONE}} == Related tags and articles == {{TAG|ML_LMLFF}}, {{TAG|ML_ISTART}}, {{TAG|ML_LFAST}}, {{TAG|ML_IERR}}, {{TAG|ML_OUT...")
- 13:47, 7 December 2022 Karsai talk contribs created page ML LERR (Created page with "{{DISPLAYTITLE:ML_LERR}} {{TAGDEF|ML_LERR|[logical]|.TRUE.}} Description: Decides whether the Bayesian error estimates are calculated and written out or not. ---- If the Baye...")
- 12:07, 21 November 2022 Karsai talk contribs created page Category:Development version (Created page with "---- Machine-learned force fields")
- 12:03, 21 November 2022 Karsai talk contribs created page ML OUTPUT MODE (Created page with "{{DISPLAYTITLE:ML_OUTPUT_MODE}} {{TAGDEF|ML_OUTPUT_MODE|[integer]|1} Description: This tag decides the output verbosity of the molecular-dynamics calculation using machine le...")
- 11:58, 21 November 2022 Karsai talk contribs created page ML OUTBLOCK (Created page with "{{DISPLAYTITLE:ML_OUTBLOCK}} {{TAGDEF|ML_OUTBLOCK|[integer]|1}} Description: Output frequency of the molecular-dynamics results for {{TAG|ML_ISTART}}=2. ---- This tag determi...")
- 11:17, 21 November 2022 Karsai talk contribs created page ML IERR (Created page with "== Related tags and articles == {{TAG|ML_LMLFF}}, {{TAG|ML_ISTART}}, {{TAG|ML_LFAST}}, {{TAG|ML_OUTBLOCK}}, {{TAG|ML_OUTPUT_MODE}} ---- Category:INCAR tagCategory:Machi...")
- 09:34, 21 November 2022 Karsai talk contribs created page ML LFAST (Created page with "{{DISPLAYTITLE:ML_LFAST}} {{TAGDEF|ML_LFAST|[logical]|.FALSE.}} Description: This tag switches on the very fast execution mode for {{TAG|ML_ISTART}}=2. ---- Until now this ta...")
- 10:58, 10 August 2022 Karsai talk contribs moved page Construction:Memory requirement Machine-learned force fields to Construction:Memory requirement for machine-learned force fields
- 10:46, 10 August 2022 Karsai talk contribs created page Construction:Memory requirement Machine-learned force fields (Created page with "==Performance and memory usage== The machine learning code is parallelized using MPI. It is most efficient if scaLAPACK is used, since storing (and working on) large matrices...")
- 10:40, 27 July 2022 Karsai talk contribs created page File:ERR BEEF CTIFOR vs MD step.png
- 10:40, 27 July 2022 Karsai talk contribs uploaded File:ERR BEEF CTIFOR vs MD step.png
- 12:44, 20 July 2022 Karsai talk contribs created page ML LBASIS DISCARD (Created page with "{{DISPLAYTITLE:ML_LBASIS_DISCARD}} {{TAGDEF|ML_LBASIS_DISCARD|[logical]|.FALSE.}} Description: Controls whether calculation is continued or stopped after the maximum number o...")
- 08:47, 19 July 2022 Karsai talk contribs deleted page Category:Dielectric Properties (content was: "== Theory == *Static dielectric matrix, ion-clamped piezoelectric tensor and the Born effective charges using density functional perturbation theory: {{TAG|LEPSILON}}. *Frequency dependent dielectric properties: {{TAG|LOPTICS}}. *Berry phases and finite electric fields: {{TAG|Berry phases and finite electric fields}}. *Calculation of X-ray abpsorption spectra (XAS): {{TAG|XAS t...", and the only contributor was "Karsai" (talk))
- 08:18, 19 July 2022 Karsai talk contribs moved page Blue moon ensemble to Blue-moon ensemble
- 07:48, 19 July 2022 Karsai talk contribs created page Category:Dielectric properties (Created page with "== Theory == *Static dielectric matrix, ion-clamped piezoelectric tensor and the Born effective charges using density functional perturbation theory: {{TAG|LEPSILON}}. *Freq...")
- 11:21, 6 May 2022 Karsai talk contribs created page ML SCLC CTIFOR (Created page with "{{DISPLAYTITLE:ML_SCLC_CTIFOR}} {{TAGDEF|ML_IREG|[real]|0.8}} Description: ---- == Related tags and articles == {{TAG|ML_LMLFF}}, ---- Category:INCAR tagCategory:Mac...")
- 15:33, 15 April 2022 Karsai talk contribs deleted page Calcprofile2D (content was: "<pre> #!/usr/bin/python from math import * def gauss_pot(x,y,x0,y0,h,w): en=h*e**(-((x-x0)**2+(y-y0)**2)/2.0/w**2) return en ff=raw_input('File name?\n') f=open(ff,'r') data=[] h=[] w=[] for line in f.readlines(): line=line.split() x=[] if (len(line)>2): for i in range(len(line)-2): x.append(float(line[i])) data.append(x) h.append(float(line[-2]))...", and the only contributor was "Karsai" (talk))
- 15:30, 15 April 2022 Karsai talk contribs deleted page Gnuplot XANES C (content was: "<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",\ "C_PARATEC_aligned_to_VASP.dat" using 1:2 with lines ti "PAW lit",\ "C_XAS_aligned_to_VASP.dat" using 1:2 with lines ti "Exp" pause -1 </pre>", and the only contributor was "Karsai" (talk))
- 15:24, 15 April 2022 Karsai talk contribs deleted page Plot core imdiel (content was: "<pre> #!/bin/bash parallel=-1 normal=-1 all=-1 tauc=-1 trace=-1 while $# -gt 0 do key="$1" case $key in -parallel) parallel=0 ;; -normal) normal=0 ;; -trace) trace=0 ;; -tauc) tauc=0 ;; esac shift done cat > helpscript.perl <<EOF #!/bin/perl use strict; use warnings; my \$mode=shift; while(<>) { chomp;...", and the only contributor was "Karsai" (talk))
- 15:23, 15 April 2022 Karsai talk contribs deleted page Quasi harm 4x4x4 diamond create pos and run vasp (content was: "<pre> #! /bin/bash # please enter your executable path here vasp_exec=./vasp_gam #please enter the number of processors used for VASP here np=8 cp INCAR.qh INCAR for i in 6.13521592 6.27789536 6.4205748 6.56325424 6.70593368 6.84861312 6.99129256 7.133972 7.27665144 7.41933088 7.56201032 7.70468976 7.8473692 7.99004864 8.13272808 do sed "s/7.13397200/${i}/g" POSCAR.4x4x4 > PO...", and the only contributor was "Karsai" (talk))
- 15:23, 15 April 2022 Karsai talk contribs deleted page Quasi harm 4x4x4 diamond make energy vs volume plots (content was: "<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 "helpscript.perl" ]; then rm helpscript.perl fi cat > helpscript.perl <<EOF #!/bin/perl use strict; use warnings; my \$zahler=0; my @entropy=0; my \$ezp=0; my \$fhelmholtz=0; my \$uenergy; my \$kboltzmann=8.6...", and the only contributor was "Karsai" (talk))
- 15:22, 15 April 2022 Karsai talk contribs deleted page Quasi harm 4x4x4 diamond obtain fitting (content was: "<pre> #!/bin/bash for i in OUTTEMP_* do cp $i OUTTEMP.current #extract temperature temp=`head -n 1 OUTTEMP.current|awk '{print $3}'` #do fitting gnuplot -e "E(V)=E0+9.0/8.0*B0*V0*((V0/V)**(2.0/3.0)-1)**2 + 9.0/16.0*B0*\ (B0P-4)*V0*((V0/V)**(2.0/3.0)-1.0)**3.0 + R*((V0/V)**(2.0/3.0)-1.0)**4.0;\ B0P = 1;B0 = 1;V0 = 720;E0 = -1150;R = -1.0;fit E(x) 'OUTT...", and the only contributor was "Karsai" (talk))
- 15:18, 15 April 2022 Karsai talk contribs deleted page Extract temp cd carbon (content was: "<pre> !/bin/bash if [ -f gap_vs_temp.dat ] then rm gap_vs_temp.dat fi touch gap_vs_temp.dat counter=0 for temp in 0 100 200 300 400 500 600 700 do i="OUTCAR.T=$temp" homo1=`awk '/NELECT/ {print $3/2}' $i` homo2=`awk '/NELECT/ {print $3/2-1}' $i` homo3=`awk '/NELECT/ {print $3/2-2}' $i` lumo1=`awk '/NELECT/ {print $3/2+var+1}' $i` lumo2=`awk '/NELECT/ {pr...", and the only contributor was "Karsai" (talk))
- 15:17, 15 April 2022 Karsai talk contribs deleted page Run temperature cd carbon (content was: "<pre> #!/bin/bash # please enter your executable path here vasp_exec=./vasp_gam #please enter the number of processors used for VASP here np=8 for i in 0 100 200 300 400 500 600 700 do cp POSCAR.T\=$i. POSCAR mpirun -np $np $vasp_exec mv OUTCAR OUTCAR.T\=$i done </pre>", and the only contributor was "Karsai" (talk))
- 15:16, 15 April 2022 Karsai talk contribs deleted page Extract zpr (content was: "<pre> #!/bin/bash i="OUTCAR.T=0." j="OUTCAR.init" homo1=`awk '/NELECT/ {print $3/2}' $i` homo2=`awk '/NELECT/ {print $3/2-1}' $i` homo3=`awk '/NELECT/ {print $3/2-2}' $i` lumo1=`awk '/NELECT/ {print $3/2+var+1}' $i` lumo2=`awk '/NELECT/ {print $3/2+var+2}' $i` lumo3=`awk '/NELECT/ {print $3/2+var+3}' $i` lumo4=`awk '/NELECT/ {print $3/2+var+4}' $i` lumo5=`awk '/NELECT/ {print...", and the only contributor was "Karsai" (talk))
- 15:14, 15 April 2022 Karsai talk contribs deleted page Pair correlation script (content was: "<pre> #!/usr/bin/perl use strict; use warnings; #configuration for which ensemble average is to be calculated my $confmin=1; #starting index of configurations in XDATCAR file for pair correlation function my $confmax=20000; #last index of configurations in XDATCAR file for pair correlation function my $confskip=1; #stepsize for configuration lo...", and the only contributor was "Schlipf" (talk))
- 15:10, 15 April 2022 Karsai talk contribs deleted page FgradBM CH3Cl BM (content was: "<pre> #!/bin/bash #c equilibration period equil=2000 if [ -f "grad.dat" ]; then rm grad.dat fi touch grad.dat for i in 1 2 3 4 5 6 7 do rm rep.* j=1 while [ $j -le 100 ] do if test -f $i/report.$j then grep b_m $i/report.$j >> rep.$i.1 fi let j=j+1 done #c obtain ingredients for FE-gradfient calculation #c (cf. eq. 12 in JPCM 20, 06421...", and the only contributor was "Karsai" (talk))
- 15:09, 15 April 2022 Karsai talk contribs deleted page POSCAR CH3Cl BM (content was: "<pre> BM - POSCAR1 1.0 12.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 12.0 C H Cl 1 3 2 direct 0.5871322375157908 0.55301018027835513 0.67971406677139101 0.62447012741721697 0.62816585397463176 0.66438574150817353 0.61071464532701736 0.47956072579783432 0.64324619181721654 0.51527571900478364 0.5538828554036046 0.73866022152099475 0.44165342598948132 0.58799096227020642 0.55554878133...", and the only contributor was "Karsai" (talk))
- 15:07, 15 April 2022 Karsai talk contribs deleted page IntegrateForwar CH3Cl SG (content was: "<pre> #!/usr/bin/python import string import sys f=sys.argv[1] f=open(f,'r') r=[] g=[] for line in f.readlines(): line=string.split(line) num=len(line) if len(line)==2: r.append(float(line[0])) g.append(float(line[1])) f.close() tg=0.0 print r[0],tg for i in range(1,len(r)): gg=0.5*(r[i]-r[i-1])*(g[i]+g[i-1]) tg+=gg print r[i],tg </pre>", and the only contributor was "Karsai" (talk))
- 15:01, 15 April 2022 Karsai talk contribs deleted page Diffusion coefficient liquid Si freezing (content was: "<pre> #!/usr/bin/python import sys import re import math #setting grid for histogram potim = 3 #timestep from INCAR file readfile = open(sys.argv[1],"r") #input XDATCAR file in format XDATCAR.TEMP temp=re.sub("XDATCAR.",,sys.argv[1]) #extracts temperature from input file name z=0 #counter natoms=0...", and the only contributor was "Karsai" (talk))
- 08:10, 11 April 2022 Karsai talk contribs deleted page Pair correlation function xny script (content was: "<pre> file=PCDAT awk <$file >PCDAT.xy ' NR==8 { pcskal=$1} NR==9 { pcfein=$1} NR==7 { npaco=$1} NR>=13 { line=line+1 if (line==1) s=s+1 if (line==(npaco+1)) { print " " line=0 } else { a1[line]= a1[line] + $1 a2[line]= a2[line] + $2 a3[line]= a3[line] + $3 a4[line]= a4[line] + $4 print (line-0.5)*pcfein/pcskal,$1,$2, $3, $4, $5...", and the only contributor was "Karsai" (talk))
- 13:33, 8 April 2022 Karsai talk contribs deleted page Category:Machine Learned Force Fields (content was: "== Theoretical Background == *Machine learning force field: Theory. ---- Machine-learned force fields")
- 12:30, 8 April 2022 Karsai talk contribs moved page Construction:ICORELEVEL to ICORELEVEL
- 12:30, 8 April 2022 Karsai talk contribs deleted page ICORELEVEL (Deleted to make way for move from "Construction:ICORELEVEL")
- 09:55, 8 April 2022 Karsai talk contribs created page Construction:ICORELEVEL (Created page with "{{TAGDEF|ICORELEVEL|0 {{!}} 1 {{!}} 2|0}} Description: {{TAG|ICORELEVEL}} controls whether the core energies are explicitely calculated or not and how they are calculated. -...")
- 20:49, 7 April 2022 Karsai talk contribs created page Pair correlation function xny script (Created page with "<pre> if [ -f "$1" ] then file=$1 else file=PCDAT fi awk <$file >PCDAT.xy ' NR==8 { pcskal=$1} NR==9 { pcfein=$1} NR>=13 { line=line+1 if (line==1) s=s+1 if (line...")
- 10:04, 6 April 2022 Karsai talk contribs undeleted page Metadynamics (7 revisions)
- 10:03, 6 April 2022 Karsai talk contribs deleted page Metadynamics (Content merged into Category:Metadynamics)
- 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:...")
- 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...")
- 10:03, 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))
- 13:16, 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...")
- 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...")
- 07:24, 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
- 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
- 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))
- 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))
- 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"...")
- 13:37, 21 August 2020 Karsai talk contribs created page Run temperature cd carbon (Created page with "<pre> #!/bin/bash # please enter your executable path here vasp_exec=./vasp_gam #please enter the number of processors used for VASP here np=8 for i in 0 100 200 300 400 5...")
- 13:13, 20 August 2020 Karsai talk contribs created page File:ZPR cd-C.tgz
- 13:13, 20 August 2020 Karsai talk contribs uploaded File:ZPR cd-C.tgz
- 07:17, 20 August 2020 Karsai talk contribs created page Extract zpr cd carbon (Created page with "#!/bin/bash i="OUTCAR.T=0." j="OUTCAR.init" homo1=`awk '/NELECT/ {print $3/2}' $i` homo2=`awk '/NELECT/ {print $3/2-1}' $i` homo3=`awk '/NELECT/ {print $3/2-2}' $i` lumo1=`a...")
- 07:24, 19 August 2020 Karsai talk contribs created page Electron Phonon Couplings: Statistical averages (Created page with "{{Template:Lattice Dynamics - Tutorial}} == Task == == Input == === {{TAG|POSCAR}} === === {{TAG|KPOINTS}} === === {{TAG|INCAR}} === == Calculation == == Download ==...")
- 05:35, 30 March 2020 Karsai talk contribs created page DYNMATFULL (Created page with "This file contains the eigenvalues, eigenvectors of the Hessian matrix, initial positions and atomic information of the system. ---- Category:FilesCategory:Input File...")
- 05:17, 30 March 2020 Karsai talk contribs created page SCALEE (Created page with "{{TAGDEF|SCALEE|[real]|1.0}} Description: This tag specifies the scaling of the Hamiltonian. ---- For thermodynamic integration this parameter controls the coupling paramete...")
- 16:57, 20 March 2020 Karsai talk contribs created page NCORE IN IMAGE1 (Created page with "{{TAGDEF|NCORE_IN_IMAGE1|[integer]|0}} Description: == Related Tags and Sections == {{TAG|VCAIMAGES}} ---- Category:INCARCategory:Molecular DynamicsCategory:Ther...")
- 16:52, 20 March 2020 Karsai talk contribs created page Category:Thermodynamic integration (Created page with "This category contains all tags related to thermodynamic integration.")
- 16:50, 20 March 2020 Karsai talk contribs deleted page Thermodynamic integration (content was: "{{TAG|VCAIMAGES}} Thermodynamic integrationCategory:Molecular Dynamics", and the only contributor was "Karsai" (talk))
- 16:45, 20 March 2020 Karsai talk contribs created page VCAIMAGES (Created page with "---- Category:INCARCategory:Molecular DynamicsCategory:Thermodynamic integration")
- 16:43, 20 March 2020 Karsai talk contribs created page Thermodynamic integration (Created page with "{{TAG|VCAIMAGES}}")
- 14:52, 26 February 2020 Karsai talk contribs created page Category:Alpha (Created page with "This category contains all features that at only available in the developers version of VASP.")
- 10:38, 30 January 2020 Karsai talk contribs moved page ML FFCAR to ML FF
- 10:37, 30 January 2020 Karsai talk contribs moved page ML FFNCAR to ML FFN
- 10:37, 30 January 2020 Karsai talk contribs moved page ML HISCAR to ML HIS
- 10:36, 30 January 2020 Karsai talk contribs moved page ML REGCAR to ML REG
- 10:33, 30 January 2020 Karsai talk contribs moved page ML ABNCAR to ML ABN
- 10:32, 30 January 2020 Karsai talk contribs moved page ML ABCAR to ML AB
- 08:35, 13 December 2019 Karsai talk contribs deleted page ML FF LMLMB (content was: "{{TAGDEF|ML_FF_LMLMB|[logical]|.TRUE.}} Description: This controls whether the many-body interaction term is included in the machine lea...", and the only contributor was "Karsai" (talk))
- 15:01, 14 November 2019 Karsai talk contribs created page File:Nio constr.tgz
- 15:01, 14 November 2019 Karsai talk contribs uploaded File:Nio constr.tgz
- 14:38, 14 November 2019 Karsai talk contribs created page File:VASP lecture RPA.pdf
- 14:38, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture RPA.pdf
- 14:36, 14 November 2019 Karsai talk contribs created page File:VASP lecture Basics2.pdf
- 14:36, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture Basics2.pdf
- 14:35, 14 November 2019 Karsai talk contribs deleted page File:VASP lecture RPA.pdf
- 14:35, 14 November 2019 Karsai talk contribs deleted page File:VASP lecture RPA.pdf (Deleted old revision 20191114142932!VASP_lecture_RPA.pdf)
- 14:32, 14 November 2019 Karsai talk contribs created page File:VASP lecture NMR.pdf
- 14:32, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture NMR.pdf
- 14:31, 14 November 2019 Karsai talk contribs created page File:VASP lecture HPC.pdf
- 14:31, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture HPC.pdf
- 14:30, 14 November 2019 Karsai talk contribs created page File:VASP lecture BSE.pdf
- 14:30, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture BSE.pdf
- 14:29, 14 November 2019 Karsai talk contribs created page File:VASP lecture Basics3.pdf
- 14:29, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture Basics3.pdf
- 14:29, 14 November 2019 Karsai talk contribs uploaded a new version of File:VASP lecture RPA.pdf
- 14:25, 14 November 2019 Karsai talk contribs created page File:VASP lecture Dielectric.pdf
- 14:25, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture Dielectric.pdf
- 14:25, 14 November 2019 Karsai talk contribs created page File:VASP lecture Hybrids.pdf
- 14:25, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture Hybrids.pdf
- 14:24, 14 November 2019 Karsai talk contribs created page File:VASP lecture Basics.pdf
- 14:24, 14 November 2019 Karsai talk contribs uploaded File:VASP lecture Basics.pdf
- 14:21, 14 November 2019 Karsai talk contribs created page File:XANES Diamond.tgz
- 14:21, 14 November 2019 Karsai talk contribs uploaded File:XANES Diamond.tgz
- 14:20, 14 November 2019 Karsai talk contribs created page File:Ammonia flipping.tgz
- 14:20, 14 November 2019 Karsai talk contribs uploaded File:Ammonia flipping.tgz
- 14:19, 14 November 2019 Karsai talk contribs created page File:Tutorial ammonia flipping.pdf
- 14:19, 14 November 2019 Karsai talk contribs uploaded File:Tutorial ammonia flipping.pdf
- 14:17, 14 November 2019 Karsai talk contribs created page File:Si HSE band.tgz
- 14:17, 14 November 2019 Karsai talk contribs uploaded File:Si HSE band.tgz
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