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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
09:30, 20 August 2020 Miranda.henrique talk contribs created page Template:Warning (Created page with "<div style="background:#f9f9f9; border:solid 1px #AAAAAA; margin-bottom:1em; padding:0.4em 0.6em;">File:40px-Ambox_important.png[[Template:{{{1}}}|{{{1}}}]]</div>")
09:21, 20 August 2020 Miranda.henrique talk contribs created page File:40px-Ambox important.png
09:21, 20 August 2020 Miranda.henrique talk contribs uploaded File:40px-Ambox important.png
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 ==...")
04:51, 24 June 2020 Miranda.henrique talk contribs uploaded a new version of File:VASP lecture BSE.pdf (Fix on slide 8 where the k-point weight was included in the oscillator. The weight only appears in the absorption formula.)
12:29, 16 June 2020 Kaltakm talk contribs created page LFINITE TEMPERATURE (Created page with "{{TAGDEF|LFINITE_TEMPERATURE|[logical]|.FALSE.}} Description: {{TAG|LWAVE}} determines whether the wavefunctions are written to the {{TAG|WAVECAR}} file at the end of a run....")
12:17, 16 June 2020 Kaltakm talk contribs created page Matsubara Formalism (Created page with "The zero-temperature formalism of many-body perturbation theory breaks down for metals (system with zero band gap).")
19:30, 26 May 2020 Vaspmaster talk contribs created page Talk:KPOINTS (Created page with " On the fifth, sixth and seventh line the generating basis vectors must be given and the eighth line supplies the shift (if one likes to shift the k-mesh off <math>\Gamma</mat...")
08:16, 8 May 2020 Kresse talk contribs created page LMODELHF (Created page with "{{TAGDEF|LMODELHF|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LMODELHF}} selects a decomposition of the exchange functional based on a range separated screening, with f...")
11:11, 16 April 2020 Kresse talk contribs created page VCA (Created page with "{{TAGDEF|VCA|[real array]|read from the {{TAG|POTCAR}} file}} Description: {{TAG|VCA}} is short for the virtual crystal approximation; the tag allows to "weight" each species...")
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:INCAR Category: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 integration Category:Molecular Dynamics", and the only contributor was "Karsai" (talk))
16:45, 20 March 2020 Karsai talk contribs created page VCAIMAGES (Created page with "---- Category:INCAR Category:Molecular Dynamics Category:Thermodynamic integration")