计算化学公社

标题: 求助四方相钛酸钡结构优化后变为了立方相 [打印本页]

作者
Author: DHT 时间: 2024-9-14 15:41
标题: 求助四方相钛酸钡结构优化后变为了立方相
本帖最后由 DHT 于 2024-9-14 15:42 编辑

最近在做钛酸钡结构优化的时候出现了问题，优化后的钛酸钡变成了立方相，不知道是哪里出了问题
泛函用的GGA-PBE
POSCAR
Ti Ba O
1.0
      8.0129995346       0.0000000000       0.0000000000
      0.0000000000       8.0129995346       0.0000000000
      0.0000000000       0.0000000000       8.4270000458
Ti Ba O
8 8 24
Direct
   0.250000000       0.250000000       0.250000000
   0.250000000       0.250000000       0.750000000
   0.250000000       0.750000000       0.250000000
   0.250000000       0.750000000       0.750000000
   0.750000000       0.250000000       0.250000000
   0.750000000       0.250000000       0.750000000
   0.750000000       0.750000000       0.250000000
   0.750000000       0.750000000       0.750000000
   0.000000000       0.000000000       0.000000000
   0.000000000       0.000000000       0.500000000
   0.000000000       0.500000000       0.000000000
   0.000000000       0.500000000       0.500000000
   0.500000000       0.000000000       0.000000000
   0.500000000       0.000000000       0.500000000
   0.500000000       0.500000000       0.000000000
   0.500000000       0.500000000       0.500000000
   0.250000000       0.250000000       0.000000000
   0.250000000       0.250000000       0.500000000
   0.250000000       0.750000000       0.000000000
   0.250000000       0.750000000       0.500000000
   0.750000000       0.250000000       0.000000000
   0.750000000       0.250000000       0.500000000
   0.750000000       0.750000000       0.000000000
   0.750000000       0.750000000       0.500000000
   0.250000000       0.000000000       0.250000000
   0.250000000       0.000000000       0.750000000
   0.250000000       0.500000000       0.250000000
   0.250000000       0.500000000       0.750000000
   0.750000000       0.000000000       0.250000000
   0.750000000       0.000000000       0.750000000
   0.750000000       0.500000000       0.250000000
   0.750000000       0.500000000       0.750000000
   0.000000000       0.250000000       0.250000000
   0.000000000       0.250000000       0.750000000
   0.000000000       0.750000000       0.250000000
   0.000000000       0.750000000       0.750000000
   0.500000000       0.250000000       0.250000000
   0.500000000       0.250000000       0.750000000
   0.500000000       0.750000000       0.250000000
   0.500000000       0.750000000       0.750000000
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
INCAR
SYSTEM=BTO       ##正常结构优化
##       start parameter for this run in/out
ISTART=0
ICHARG=2
LREAL=Auto
ADDGRID= .TRUE.

##       ionic relaxation
IBRION =2
ISIF=3
NSW =40
EDIFFG=-0.005

##       electronic relaxtion       电子弛豫
ENCUT=500
NELM=100
EDIFF=1E-6
PREC=Accurate
ISMEAR=0
SIGMA=0.05
ALGO=Fast
AMIN=0.01

^^^^^^^^^^^^
优化后的POSCAR
Ti Ba O
1.00000000000000
   8.0655947372090981 -0.0000000158280670 0.0000000016226724
-0.0000000166574291 8.0655944761815661 0.0000000123608722
-0.0000000061706475 0.0000000197926768 8.0697843713417168
Ti Ba O
   8    8 24
Direct
  0.2500000261832884  0.2499999791696005  0.2499999965920461
  0.2500000407813147  0.2500000126720988  0.7499999989063008
  0.2499999521320402  0.7499999821547167  0.2499999570205546
  0.2499999716722736  0.7500000158002954  0.7499999550365025
  0.7500000270867189  0.2499999905030491  0.2500000326669880
  0.7500000422004942  0.2499999950215395  0.7500000297272347
  0.7499999519933180  0.7499999918897803  0.2499999699139433
  0.7499999712409152  0.7499999970212196  0.7499999649842785
……

欢迎光临计算化学公社 (http://bbs.keinsci.com/)