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The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).

Home Page: https://github.com/tkotani/ecalj#ecalj--a-package-for-the-first-principles-electronic-structure-calculations

Gnuplot 0.11% Shell 3.25% HTML 5.82% Perl 0.32% Cuda 3.09% TeX 10.19% Fortran 44.97% PostScript 3.56% Python 18.68% Awk 1.17% GLSL 0.01% Makefile 0.78% C 1.55% C++ 0.69% GAP 0.01% Inform 7 0.54% Assembly 0.12% JavaScript 0.07% Roff 5.09% sed 0.01%
first-principles-calculations pmt qsgw electronic-structure

ecalj's People

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nim-hrkn avatar swjang0313 avatar tkotani avatar

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bakhtatou olivechem nim-hrkn zanat reyad03buet aigerible xielm12 vimtex xingangahu mittamei bluehope ahmadubuntu kaist-elst santoshkumarradha mjjj111 lwk205 pmu2022

ecalj's Issues

errors in tests

I have this error
/home/zanat/CODES_install/00_new/ecalj/ecalj/TestInstall/bin/lmfa copt -vnsp=2 -cstrx=l12 --pr41,41 -vmet=3 -vtetra=0 -vnk1=2 -vlfrce=12 -vdist=1 --rs=0 -vnit=3 --time=5 --no-iactiv > out.lmf.copt 2>&1
mpirun -np 4 /home/zanat/CODES_install/00_new/ecalj/ecalj/TestInstall/bin/lmf-MPIK copt -vnsp=2 -cstrx=l12 --pr41,41 -vmet=3 -vtetra=0 -vnk1=2 -vlfrce=12 -vdist=1 --rs=0 -vnit=3 --time=5 --no-iactiv --cvK:158,790 -vpwmode=0 >> out.lmf.copt 2>&1
make[1]: *** [copt.exec] Error 29
make[1]: Leaving directory `/home/zanat/CODES_install/00_new/ecalj/ecalj/TestInstall/work/copt'
make: *** [copt] Error 2
the error is :
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 13, file /home/zanat/CODES_install/00_new/ecalj/ecalj/TestInstall/work/copt/temptempxxx.CODES_install/00_new/ecalj/ecalj/TestInstall/work/copt/temptempxxx.copt

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