| 查看: 4337 | 回复: 3 | |||
léon_WANG实习版主
|
[求助]
GW0计算出错 已有1人参与
|
|
vasp5.3.5 跑bulk Si GW0 算例；前两步没问题，GW0计算时出现错误： 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. | | | ----------------------------------------------------------------------------- 按提示设置也无济于事，请问有知道怎么回事的没？ 计算脚本： $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" |
回复此楼» 猜你喜欢
348求调剂
已经有3人回复
-
350求调剂
已经有3人回复
-
309分085801求调剂
已经有7人回复
-
生物学308分求调剂（一志愿华东师大）
已经有3人回复
-
求调剂：一志愿：南京大学 专业：0705 总分320 ，本科985，四六级已过
已经有3人回复
-
环境工程 085701，267求调剂
已经有14人回复
-
308求调剂
已经有12人回复
-
求调剂：085600材料与化工，考材科基，总分319
已经有21人回复
-
311求调剂
已经有8人回复
-
294分080500材料科学与工程求调剂
已经有13人回复
newton3915
管理员
- 应助: 4 (幼儿园)
- 金币: 4742.3
- 散金: 40
- 红花: 4
- 帖子: 418
- 在线: 391.3小时
- 虫号: 609189
- 注册: 2008-09-22
- 专业: 凝聚态物性 II ：电子结构
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
léon_WANG: 金币+20, ★★★★★最佳答案, 问题搞定 2017-03-15 10:17:39
感谢参与，应助指数 +1
léon_WANG: 金币+20, ★★★★★最佳答案, 问题搞定 2017-03-15 10:17:39
|
去掉LUSEW这个参数，这个参数有问题。 https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=16224 |
2楼2017-03-14 22:29:36
léon_WANG
主管区长
- 应助: 5 (幼儿园)
- 金币: 2577.5
- 散金: 20
- 红花: 4
- 帖子: 156
- 在线: 226.1小时
- 虫号: 2458360
- 注册: 2013-05-10
- 专业: 凝聚态物性I:结构、力学和
3楼2017-03-15 10:16:55
newton3915
主管区长
- 应助: 4 (幼儿园)
- 金币: 4742.3
- 散金: 40
- 红花: 4
- 帖子: 418
- 在线: 391.3小时
- 虫号: 609189
- 注册: 2008-09-22
- 专业: 凝聚态物性 II ：电子结构
4楼2017-03-15 11:11:26
