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wydzyx2003

金虫 (正式写手)

应助: 5 (幼儿园)
金币: 1101.1
散金: 162
红花: 1
帖子: 365
在线: 182.9小时
虫号: 446781
注册: 2007-10-30
性别: GG
专业: 半导体微纳机电器件与系统

[求助] 画能带时遇到奇怪的问题---帮忙看下吧

请问你们有没有遇到过这种情况？

在计算能带的时候，不管怎么改变KPOINTS文件里的K点路径，计算出来的结果跟第一次计算出来的是一模一样的。而且第一次计算的也不是按KPOINTS文件里的路径计算的(并且画出来的能带图很难看，明显不对)。仔细对照以前算的（3*3*3）的发现，现在算的结构优化文件夹和静态计算文件夹中都少了tmp.dat和tmp.dat2文件（现在计算的是2*2*2的超胞）。

KPOINTS文件:
k-points along high symmetry lines
10 ! 10
Line-Mode
rec

0 0 0 !G
0.3333 0.3333 0 !K

0.3333 0.3333 0 !K
0.3333 0.3333 0.5 !H

0.3333 0.3333 0.5 !H
0 0 0.5 !A

0 0 0.5 !A
0 0 0 !G

0 0 0 !G
0 0 0.5 !A

0 0 0.5 !A
0.5 0 0.5 !L

0.5 0 0.5 !L
0.5 0 0 ! M

0.5 0 0 !M
0 0 0 !G

能带图如下

画出来不太对劲的能带图

正确的能带图

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1楼2012-01-05 12:14:26

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

wydzyx2003

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引用回帖:

12楼: Originally posted by seaso at 2012-01-09 23:49:57:
把incar和outcar的信息贴出来。
[ 发自手机版 http://muchong.com/3g ]

INCAR 文件  (OUTCAR文件太大以附件形式上传了)
YSTEM =4
Startparameter for this run:
NWRITE =    2 write-flag & timer
PREC = high    medium, high low
ISTART =    0 job : 0-new  1-cont  2-samecut
ICHARG =    11 charge: 1-file 2-atom 10-const
# ISPIN  =    1 spin polarized calculation?
# LNONCOLLINEAR =    F non collinear calculations
# LSORBIT =    F spin-orbit coupling
# INIWAV =    1 electr: 0-lowe 1-rand  2-diag
# LASPH  =    F aspherical Exc in radial PAW
# METAGGA=    F non-selfconsistent MetaGGA calc.

Electronic Relaxation 1
ENCUT  =  500.0 eV  36.75 Ry 6.06 a.u.  17.77 17.77 28.48*2*pi/ulx,y,z
ENINI  =  500.0    initial cutoff
ENAUG  =  605.4 eV  augmentation charge cutoff
NELM =    80; NELMIN=  2; NELMDL=  0    # of ELM steps
EDIFF  = 0.1E-03 stopping-criterion for ELM
LREAL  =    T real-space projection
# LCOMPAT=    F compatible to vasp.4.4
# LREAL_COMPAT= F compatible to vasp.4.5.1-3
# GGA_COMPAT  = T GGA compatible to vasp.4.4-vasp.4.6
# LMAXPAW    = -100 max onsite density
# LMAXMIX    = 2 max onsite mixed and CHGCAR
# VOSKOWN=    0 Vosko Wilk Nusair interpolation
# ROPT = -0.00040  -0.00040
Ionic relaxation
# EDIFFG = 0.1E-02 stopping-criterion for IOM
# NSW =    100 number of steps for IOM
# NBLOCK =    1; KBLOCK =    1 inner block; outer block
# IBRION =    1 ionic relax: 0-MD 1-quasi-New 2-CG
# NFREE  =    0 steps in history (QN), initial steepest desc. (CG)
# ISIF =    2 stress and relaxation
IWAVPR =    10 prediction:  0-non 1-charg 2-wave 3-comb
ISYM =    2 0-nonsym 1-usesym 2-fastsym
LCORR  =    T Harris-Foulkes like correction to forces

POTIM  = 0.50 time-step for ionic-motion
# TEIN = 0.0 initial temperature
# TEBEG  = 0.0; TEEND  = 0.0 temperature during run
# SMASS  =  -3.00 Nose mass-parameter (am)
# estimated Nose-frequenzy (Omega) =  0.10E-29 period in steps =****** mass=  -0.217E-26a.u.
# NPACO  = 256; APACO  = 16.0  distance and # of slots for P.C.
# PSTRESS= 0.0 pullay stress

#RWIGS  =  0.74 1.757 1.402
# NELECT =    972.0000 total number of electrons
# NUPDOWN=    -1.0000 fix difference up-down

DOS related values:
# EMIN =  10.00; EMAX =-10.00  energy-range for DOS
ISMEAR = 0 ; SIGMA  = 0.05  broadening in eV -4-tet -1-fermi 0-gaus

Electronic relaxation 2 (details)
IALGO  =    68 algorithm
LDIAG  =    T sub-space diagonalisation
IMIX =    4 mixing-type and parameters
   AMIX    = 0.40; BMIX    =  1.00
   AMIX_MAG = 1.60; BMIX_MAG =  1.00
   AMIN    = 0.10
   WC = 100.; INIMIX= 1;  MIXPRE= 1

Intra band minimization:
# WEIMIN = 0.0000    energy-eigenvalue tresh-hold
# EBREAK =  0.43E-07  absolut break condition
# DEPER  = 0.30    relativ break condition

# TIME = 0.10    timestep for ELM

Second variation
# LSECVAR=    F do a second variation

Write flags
LWAVE  =    F write WAVECAR
LCHARG =    T write CHGCAR
LVTOT  =    F write LOCPOT, local potential
LELF =    F write electronic localiz. function (ELF)
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