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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...")
13:28, 18 July 2022 User account Jona talk contribs was created by Vaspmaster talk contribs
11:44, 11 July 2022 Huebsch talk contribs deleted page Bluemoon ensemble (content was: "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 using the formula: :<math> a(\xi)=\frac{\langle |\mathbf{Z}|^{-1/2} a(\xi^*) \rangle_{\xi^*}}{\langle |\mathbf{Z}|^{-1/2}\rangle_{\xi^*}}, </math> where <math>\langle ... \rangle_{\xi^*}</math> stands for the...", and the only contributor was "Tbucko" (talk))
07:54, 2 June 2022 Schlipf talk contribs created page LH5 (Created page with "{{TAGDEF|LH5|[logical]|.FALSE.}} Description: {{TAG|LH5}} determines whether the output is written to the legacy files ({{FILE|CHGCAR}}, {{FILE|CHG}}, {{FILE|WAVECAR}}) or th...")
07:46, 2 June 2022 Schlipf talk contribs created page LWAVEH5 (Created page with "{{TAGDEF|LWAVE|[logical]|{{TAG|LH5}}}} Description: {{TAG|LWAVEH5}} determines whether the wavefunctions are written to {{FILE|vaspwave.h5}} file at the end of a run. == Rel...")
07:44, 2 June 2022 Schlipf talk contribs created page LCHARGH5 (Created page with "{{TAGDEF|LCHARGH5|[logical]|{{TAG|LH5}}}} Description: {{TAG|LCHARGH5}} determines whether the charge densities are written to {{FILE|vaspwave.h5}}. == Related tags and arti...")
08:15, 30 May 2022 Huebsch talk contribs deleted page Construction:Parallelization (content was: "#REDIRECT Category:Parallelization", and the only contributor was "Huebsch" (talk))
08:15, 30 May 2022 Huebsch talk contribs moved page Construction:Parallelization to Category:Parallelization
08:15, 30 May 2022 Huebsch talk contribs deleted page Category:Parallelization (Deleted to make way for move from "Construction:Parallelization")
09:33, 25 May 2022 Huebsch talk contribs deleted page Construction:Optimizing the parallelization (content was: "#REDIRECT Optimizing the parallelization", and the only contributor was "Huebsch" (talk))
09:33, 25 May 2022 Huebsch talk contribs moved page Construction:Optimizing the parallelization to Optimizing the parallelization
09:31, 25 May 2022 Huebsch talk contribs deleted page Hybrid MPI/OpenMP parallelization (content was: "== When to use MPI + OpenMP == When is it beneficial to run with multiple OpenMP threads per MPI rank? In fact, there are not so many cases, but we can discern at least two: #On nodes with many cores (''e.g.'' 64 or more). On such nodes the parallel efficiency of VASP may be limited by the memory bandwidth and cache size per core. These problems can be (partly) alleviated by the use of OpenMP. #When running the OpenACC port of VASP on GPUs. Execut...")
09:22, 25 May 2022 Huebsch talk contribs moved page Construction:Combining MPI and OpenMP to Combining MPI and OpenMP
09:12, 25 May 2022 Huebsch talk contribs deleted page Construction:Style-guide (content was: "#REDIRECT Construction:Wiki Style Guide", and the only contributor was "Huebsch" (talk))
08:59, 25 May 2022 Huebsch talk contribs moved page Memory to Category:Memory
08:58, 25 May 2022 Huebsch talk contribs created page Memory (Created page with "'''Memory''' can be a limiting factor for VASP calculations of large systems. However, there are some tags that can significantly reduce the '''memory''' requirements and stil...")
14:44, 18 May 2022 Ftran talk contribs created page Band-structure calculation using meta-GGA functionals (Created page with "Band-structure calculations for hybrid functionals require multiple steps. Below we give a step-by-step introdu...")
14:40, 18 May 2022 Huebsch talk contribs created page Howto (Redirected page to Category:Howto) Tag: New redirect
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))