vaspkit1.4.0运行213出现报错
体系加SOC后无法用vaspkit213功能生成能带投影，会出现如下报错，请问老师是什么原因213
-->> (01) Reading Input Parameters From INCAR File...
o---------------------------------------------------------------o
| >>> The Fermi Energy will be set to zero eV <<< |
o---------------------------------------------------------------o
-->> (02) Reading Fermi-Energy from DOSCAR File...
-->> (03) Reading Structure from POSCAR File...
-->> (04) Reading Orbital-Weights & Energies From PROCAR File...
forrtl: severe (59): list-directed I/O syntax error, unit 11, file /home2/chenjiali/HfCoAs/Soc_192/band/PROCAR
Image PC Routine Line Source
vaspkit 000000000092AABBUnknown UnknownUnknown
vaspkit 0000000000964B6BUnknown UnknownUnknown
vaspkit 0000000000713708read_procar_ 101readprocar.F90
vaspkit 00000000006462E0get_pband_each_el 14writepband.F90
vaspkit 0000000000792D05band_kit_ 27bandkit.F90
vaspkit 00000000006F6B0Etask_ 211task.F90
vaspkit 00000000005EF276mainmenu_ 46mainmenu.F90
vaspkit 00000000006BCB48MAIN__ 30main.F90
vaspkit 00000000004085A2Unknown UnknownUnknown
libc-2.17.so 00002BA4F908D555__libc_start_main UnknownUnknown
vaspkit 00000000004084A9Unknown UnknownUnknow
另外在不加soc时能正常运行vaspkit213，而加/不加soc的KPOINTS文件一样，INCAR文件只多了如下参数（体系非磁）：
LNONCOLLINEAR=.TRUE.
LSORBIT = .TRUE.
LORBMOM = .TRUE.
MAGMOM = 36*0
下面是完整的加soc时的INCAR：
#Basic setup:
ISTART = 1
ICHARG = 11
ISPIN = 2
NBANDS=192
LORBIT = 11
NPAR = 4
ISYM = 0
#Accuracy controls:
PREC = Accurate
#Electronic loop controls:
ALGO = Normal
EDIFF = 1e-7
#EDIFFG = 1e-6
ENCUT = 350
ISMEAR = 0
SIGMA = 0.05
#NELMIN = 5
#NELM = 350
#Structure control:
ISIF = 2
IBRION = -1
POTIM = 0.1
LMAXMIX = 4
#Output control:
LREAL = F
LWAVE = .TRUE.
LCHARG = F
LNONCOLLINEAR=.TRUE.
LSORBIT = .TRUE.
LORBMOM = .TRUE.
MAGMOM = 36*0
谢谢老师
发出错测试体系到开发者邮箱便于排查。
页:
[1]