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小木蟲論壇-學術科研互動平臺 » 計算模擬區(qū) » 第一性原理 » Vasp&MedeA » GW0計算出錯
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léon_WANG木蟲 (小有名氣)
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[求助]
GW0計算出錯 已有1人參與
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vasp5.3.5 跑bulk Si GW0 算例；前兩步?jīng)]問題，GW0計算時出現(xiàn)錯誤： reading now W0001.tmp N1 differs from file 32767 372 ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | The file WXXXX.tmp for XXXX= 1 can not be read. | | Rerun the GW calculations with LRPA= .TRUE., and do not change | | ENCUTGW or NBANDS between runs. | | | ----------------------------------------------------------------------------- 按提示設置也無濟于事，請問有知道怎么回事的沒？ 計算腳本： $ECHO " The real work starts here ...\n" # DFT calculation cat > KPOINTS.6 << EOF Automatic 0 Gamma 6 6 6 0 0 0 EOF cp KPOINTS.6 KPOINTS #rm WAVECAR* WAVEDER* cat > POSCAR << EOF Si 5.4300 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 2 cart 0.00 0.00 0.00 0.25 0.25 0.25 EOF cat > INCAR.DFT << EOF #Si_dft_exc System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 ! small sigma is required to avoid partial occupancies KPAR = 6 EDIFF = 1.E-8 ! required tight tolerance for ground state orbitals EOF $ECHO " running the DFT calculation for WAVECAR of Si ...\n" cp INCAR.DFT INCAR #$VASP_COMMAND check_failure $? $ECHO " done" cp OUTCAR OUTCAR.DFT cp vasprun.xml vasprun.DFT.xml cat > INCAR.DIAG << EOF #Si_dft_exc System = Si PREC = Normal ; ENCUT = 250.0 ALGO = EXACT ! use exact diagonalization of the Hamiltonian NELM = 1 ! since we are already converged stop after first step ISMEAR = 0 ; SIGMA = 0.01 ! small sigma is required to avoid partialoccupancies KPAR = 6 ! number of cores per compute node or sqrt of number of cores NBANDS = 96 LOPTICS = .TRUE. ! to write WAVEDER the differ of wavefunction LPEAD = .TRUE. OMEGAMAX = 40 EOF $ECHO " running the DFT calculation for WAVECAR of Si ...\n" cp INCAR.DIAG INCAR $VASP_COMMAND check_failure $? $ECHO " done" cp OUTCAR OUTCAR.DIAG cp vasprun.xml vasprun.DIAG.xml ./extract_optics.sh ./extract_chi.sh mv optics.dat optics.DFT.dat mv chi.dat chi.DFT.dat # GW0 calculation cat > INCAR.GW0 << EOF #Si_gw System = Si PREC = Normal ; ENCUT = 250.0 ALGO = GW0 LSPECTRAL = .TRUE. ! use the spectral method:This reduces the computational work load by almost a factor NOMEGA ISMEAR = 0 SIGMA = 0.01 ENCUTGW = 150 NELM = 1 NOMEGA = 48 ! specifies the number of frequency grid points OMEGATL = 280 ! maximum frequency for coarse part of frequency grid) KPAR = 6 #NBANDSO=4 ; NBANDSV=8 ! number of bands for BSE around Fermi level LADDER=.TRUE. LUSEW=.TRUE. LRPA =.FALSE. ! local field effects on the Hartree level (RPA); the dielectric matrix is written after the lines: MACROSCOPIC STATIC DIELECTRIC TENSOR LWANNIER90=.TRUE. NBANDS = 96 NBANDSGW = 12 ! integer twice the number of occupied states LWAVE = .TRUE. PRECFOCK = Normal EOF $ECHO " running the GW0 calculation for Si ...\n" cp INCAR.GW0 INCAR $VASP_COMMAND check_failure $? $ECHO " done" |
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newton3915
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【答案】應助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應助指數(shù) +1
léon_WANG: 金幣+20, ★★★★★最佳答案, 問題搞定 2017-03-15 10:17:39
感謝參與，應助指數(shù) +1
léon_WANG: 金幣+20, ★★★★★最佳答案, 問題搞定 2017-03-15 10:17:39
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去掉LUSEW這個參數(shù)，這個參數(shù)有問題。 https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=16224 |
2樓2017-03-14 22:29:36
léon_WANG
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3樓2017-03-15 10:16:55
newton3915
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4樓2017-03-15 11:11:26
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