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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).

• 12:55, 18 May 2022 Huebsch talk contribs moved page Charge density to Category:Charge density
• 12:55, 18 May 2022 Huebsch talk contribs created page Charge density (Created blank page)
• 14:23, 16 May 2022 Kaltakm talk contribs created page Construction:DMFT BASIS (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....")
• 13:09, 11 May 2022 Huebsch talk contribs deleted page Construction:FOCKCORR (content was: "{{TAGDEF|FOCKCORR|[integer]|1 or 2 if {{TAG|LMAXFOCKAE}}>0 }} Description: The tag {{TAG|FOCKCORR}} determines how the Coulomb convergence corrections are applied. ---- The Coulomb potential in reciprocal space :<math>V(G)=\frac{4\pi e^2}{G^2}</math> diverges for small G vectors. To alleviate this issue and improve the convergence of the exact exchange integral with respect to supercell size (or k-point mesh density) different methods have been proposed: the auxiliary func...")
• 12:52, 11 May 2022 Huebsch talk contribs moved page Construction:Band-structure calculation using hybrid functionals to Band-structure calculation using hybrid functionals without leaving a redirect
• 09:53, 10 May 2022 Huebsch talk contribs created page Construction:Band-structure calculation using hybrid functionals (Created page with "For hybrid functionals, the Hamiltonian cannot be expressed in terms of the electronic charge density alone. Instead, the Kohn-Sham orbitals...")
• 09:17, 10 May 2022 Miranda.henrique talk contribs created page KPOINTS OPT NKBATCH (Created page with "{{DISPLAYTITLE:KPOINTS_OPT_NKBATCH}} {{TAG| KPOINTS_OPT_NKBATCH}} = [integer] Default: {{TAGDEF|KPOINTS_OPT_NKBATCH|Number of k-points in the irreducible Brillouin zone of th...")
• 08:45, 10 May 2022 Ftran talk contribs created page Construction:Coulomb singularity (Created page with "dwwd")
• 08:34, 10 May 2022 Huebsch talk contribs deleted page Construction:Hybrid functionals: formalism 2 (content was: "The hybrid functionals can be categorized into two types: unscreened and range-separated (i.e., screened), as described in more details below. Note that the hybrid functionals are implemented within the generalized KS scheme{{cite|seidl:prb:96}}. Thus the total energy is minimized with respect to the orbitals (instead of the electron density), which means that the HF exchange leads...", and the only contributor was "Ftran" (talk))
• 07:41, 10 May 2022 Ftran talk contribs created page Construction:Hybrid functionals: formalism 2 (Created page with "=== Unscreened hybrid functionals === In hybrid exchange-correlation functionals, the exchange component consists of a mixing of GGA (or meta-GGA) and Hartr...")
• 07:39, 10 May 2022 Ftran talk contribs moved page Construction:Hybrid functionals: formalism to Hybrid functionals: formalism over redirect
• 07:39, 10 May 2022 Ftran talk contribs deleted redirect Hybrid functionals: formalism by overwriting (Deleted to make way for move from "Construction:Hybrid functionals: formalism")
• 07:39, 10 May 2022 Ftran talk contribs moved page Hybrid functionals: formalism to Construction:Hybrid functionals: formalism
• 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...")
• 09:28, 6 May 2022 Huebsch 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. There are many asp...")
• 15:08, 5 May 2022 Vaspmaster talk contribs created page FOCKCORR (Created page with "{{TAGDEF|FOCKCORR|[integer]|1 or 2 if {{TAG|LMAXFOCKAE}}>0 }} Description: The tag {{TAG|FOCKCORR}} determines how the Coulomb convergence corrections are applied. ---- The...")
• 10:33, 28 April 2022 Huebsch talk contribs moved page Construction:Machine-learned force fields to Category:Machine-learned force fields without leaving a redirect
• 10:33, 28 April 2022 Huebsch talk contribs deleted page Category:Machine-learned force fields (Deleted to make way for move from "Construction:Machine-learned force fields")
• 09:21, 28 April 2022 Huebsch talk contribs created page Construction:Machine-learned force fields (Created page with "'''Machine-learned force fields''' from ab-initio molecular dynamics (MD) allow capturing the underlying physics from first principles and sti...")
• 16:31, 27 April 2022 Huebsch talk contribs moved page Construction:KPOINTS to KPOINTS without leaving a redirect
• 16:31, 27 April 2022 Huebsch talk contribs deleted page KPOINTS (Deleted to make way for move from "Construction:KPOINTS")
• 14:18, 26 April 2022 Singraber talk contribs moved page Construction:Installation with OS packages to Personal computer installation
• 14:21, 18 April 2022 Tbucko talk contribs created page Blue moon ensemble (Created page with "In general, constrained molecular dynamics generates biased statistical averages. It can be shown that the correct average for a quantity <math>a(\xi)</math> can be obtained u...")
• 14:18, 18 April 2022 Tbucko talk contribs created page Bluemoon ensemble (Created page with "In general, constrained molecular dynamics generates biased statistical averages. It can be shown that the correct average for a quantity <math>a(\xi)</math> can be obtained u...")
• 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))
• 15:50, 12 April 2022 Kaltakm talk contribs deleted page NOMEGA DUMP (content was: "{{TAGDEF|NOMEGA_DUMP|[integer]}} {{DEF|NOMEGA_DUMP|-1|}} {{NB| warning | Available as of version 6.3.1.}} Description: {{TAG|NOMEGA_DUMP}} selects the imaginary frequency point of screened potential in low-scaling GW calculations that is written to file. {{NB| mind | This tag can be used to compute W for Bethe...", and the only contributor was "Kaltakm" (talk))
• 15:50, 12 April 2022 Kaltakm talk contribs created page Construction:NOMEGA DUMP (Created page with "{{TAGDEF|NOMEGA_DUMP|[integer]}} {{DEF|NOMEGA_DUMP|-1|}} {{NB| warning | Available as of version 6.3.1.}} Description: {{TAG|NOMEGA_DUMP}} selects the imaginary frequency poin...")
• 15:42, 12 April 2022 Kaltakm talk contribs created page NOMEGA DUMP (Created page with "{{TAGDEF|NOMEGA_DUMP|[integer]}} {{DEF|NOMEGA_DUMP|-1|}} {{NB| warning | Available as of version 6.3.1.}} Description: {{TAG|NOMEGA_DUMP}} selects the imaginary frequency poin...") Tag: Visual edit: Switched
• 14:32, 11 April 2022 Huebsch talk contribs deleted page Makefile.include nv acc+omp+mkl (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf \ -D_OPENMP \ -D_OPENAC...", and the only contributor was "Vaspmaster" (talk))
• 14:31, 11 April 2022 Huebsch talk contribs deleted page Construction:Installing VASP.6.X.X deprecated (content was: "As a [https://vasp.at| license holder], you can download the source code of VASP from the [https://vasp.at| VASP Portal]. If your system fulfills the requirements, you can install VASP.6.X.X by following Step 0 – 4 in How to make VASP. == Requirements == For the compilation of VASP the following software is mandatory: * Fortran (at least F2008 compliant), C, and C++ compilers. * An implementation of the Message Passing Inter...")
• 14:06, 11 April 2022 Huebsch talk contribs created page Construction:Combining MPI and OpenMP (Created page with "VASP can be built with a combination of OpenMP threading and parallelization of MPI ranks. This is beneficial for some calculations and requires passing the desired number of...")
• 13:52, 11 April 2022 Huebsch talk contribs created page Construction:Optimizing the parallelization (Created page with "The best parallelization setup of a VASP calculation needs to be tested for each system, algorithm and computer architecture. Below, we offer gen...")
• 13:46, 11 April 2022 Huebsch talk contribs created page Transition states (Redirected page to Category:Transition States) Tag: New redirect
• 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))
• 07:15, 11 April 2022 Huebsch talk contribs deleted page Category:Machine Learning (content was: "This section describes the methodology used for force-field generation using machine learning. One first should checkout the theoretical background {{TAG|Machine learning force field: Theory}} together with the basic description how to run the machine learning calculations {{TAG|Machine learning force field calculations: Basics}}. Then gain some hands-on experience with the follo...", and the only contributor was "Karsai" (talk))
• 06:51, 11 April 2022 Ftran talk contribs created page DFT+U: formalism (Created page with " Three types of DFT+U approaches are available in VASP. These are the following: *{{TAG|LDAUTYPE}}=1: The rotationally invariant DFT+U introduced by Liechtenstein ''et al.''...")
• 19:16, 8 April 2022 Ftran talk contribs moved page Talk:Nonlocal van der Waals density functionals to Talk:Nonlocal vdW-DF functionals