24小时热门版块排行榜

返回列表

nanost

木虫 (知名作家)

Dr.

应助: 35 (小学生)
金币: 4696.6
散金: 228
红花: 18
帖子: 5211
在线: 1195.5小时
虫号: 195830
注册: 2006-02-23
性别: GG
专业: 无机合成和制备化学

[求助] VASP与BolTzTrap的技术问题

咨询一下，我采用vasp计算能带后，将2．利用boltztrap自带的vasp2boltz.py和d.py脚本进行structure转换，POSCAR转换成boltztrap驶入文件。不能运行，发生如下错误，请高手帮忙看看怎么个情况，谢谢
————————
~/Si$ /home/wjx/vasp/boltztrap/src/x_trans BoltzTrap
>>> (x_trans) command BoltzTrap does not exist -> exit

USAGE: /home/wjx/vasp/boltztrap/src/x_trans PROGRAMNAME [flags]

PURPOSE:runs WIEN executables:                      afminput,aim,clmcopy,
lcore,dmat,dstart,eosfit,init_xspec,hex2rhomb,irrep,joint,kgen,kram,
      lapw0,lapw1,lapw2,lapw3,lapw5,lapwdm,lapwso,orb,lorentz,lstart,mini,
      mixer,nn,optic,optimize,rhomb_in5,sgroup,spaghetti,sumpara,supercell,
symmetry,symmetso,tetra,txspec,xspec,elnes,telnes,filtvec,lapw7,qtl

FLAGS:
-f FILEHEAD -> FILEHEAD for path of struct & input-files
-t/-T -> suppress output of running time
-h/-H -> help
-d -> create only the def-file
-up -> runs up-spin
-dn -> runs dn-spin
-du -> runs up/dn-crossterm
-sc -> runs semicore calculation
-c -> complex calculation (no inversion symmetry present)
-p ->       run lapw0/1/2/so/dm/optic in parallel (needs .machines file)
-orb  -> runs lapw1 with LDA+U/OP or B-ext correction
-it -> runs lapw1 with iterative diagonalization
-nohns-> runs lapw1 without HNS
-qtl  ->       calculates QTL in lapw2
-band ->       for bandstructures: uses *klist_band, sets QTL and ROOT (in2)
-fermi->       calculates lapw2 with FERMI switch
-efg  ->       calculates lapw2 with EFG switch
-so -> runs lapw2/optic/spaghetti with def-file for spin-orbit calc.
-sel  ->       use reduced vector file in lapw7
USE: x -h PROGRAMNAME for valid flags for a specific program
wjx@wjx-ubuntu:~/Si$ ls
d.py EIGENVAL  OUTCAR  Si.energy Si.intrans~  Si.struct~
d.py~  :log    POSCAR  Si.intrans  Si.struct vasp2boltz.py
wjx@wjx-ubuntu:~/Si$ ~/vasp/boltztrap/src/BoltzTraP BoltzTraP.def
================ BoltzTraP vs 1.2.3 =============
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 1, file /home/wjx/Si/BoltzTraP.def
Image             PC             Routine          Line       Source
BoltzTraP       000000000050D91A  Unknown             Unknown  Unknown
BoltzTraP       000000000050C416  Unknown             Unknown  Unknown
BoltzTraP       00000000004B7D70  Unknown             Unknown  Unknown
BoltzTraP       000000000047443F  Unknown             Unknown  Unknown
BoltzTraP       0000000000473947  Unknown             Unknown  Unknown
BoltzTraP       000000000048836D  Unknown             Unknown  Unknown
BoltzTraP       000000000040EC38  Unknown             Unknown  Unknown
BoltzTraP       0000000000403FDC  Unknown             Unknown  Unknown
libc.so.6       00007F8AF2D3D76D  Unknown             Unknown  Unknown
BoltzTraP       0000000000403E79  Unknown             Unknown  Unknown

回复此楼