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老师们好，我先使用Cu的单胞进行bulk计算，正常结束且收敛，然后将CONTCAR导入vesta转为cif再导入materials studio，使用原胞切割111晶面添加真空层，再导出为cif导入vesta导出为POSCAR，接着进行单点计算，谢谢老师们帮忙看看，我的信息如下
[ctan@baifq-hpc141 Cu-primmitive-slab]$ grep accuracy OUTCAR
[ctan@baifq-hpc141 Cu-primmitive-slab]$ cat INCAR
System = Cu-primitive-slab
ISMEAR = 1
SIGMA = 0.1
ALGO = All
ENCUT = 450
EDIFF = 1E-5
NSW=0
NELM = 200
LDIPOL = .TRUE.
IDIPOL = 3
NWRITE = 0
LWAVE = .FALSE.
LCHARG = .FALSE.
NCORE = 20
[ctan@baifq-hpc141 Cu-primmitive-slab]$ cat OSZICAR
N E dE d eps ncg rms ort
DAV: 1 0.344571533653E+03 0.34457E+03 -0.19137E+04 1274 0.206E+03
DAV: 2 -0.168457387521E+03 -0.51303E+03 0.36350E+12 1274 0.701E+11
DAV: 3 -0.157354493655E+02 0.15272E+03 0.79813E+03 1274 0.202E+03
DAV: 4 -0.171376839853E+02 -0.14022E+01 0.59674E+04 1274 0.104E+04
DAV: 5 -0.171955013500E+02 -0.57817E-01 0.32999E+05 1274 0.452E+04
SDA: 6 -0.310435540745E+02 -0.13848E+02 0.32999E+05 1274 0.228E+03 0.000E+00
CGA: 7 -0.893447369527E+01 0.22109E+02 -0.10855E+02 1274 0.621E+02 0.437E+01
CGA: 8 -0.115246591859E+02 -0.25902E+01 -0.32620E+01 1274 0.124E+02-0.841E+01
CGA: 9 -0.127157822771E+02 -0.11911E+01 -0.12305E+01 1274 0.849E+01-0.928E-01
CGA: 10 -0.133732142044E+02 -0.65743E+00 -0.68651E+00 1274 0.247E+01-0.148E+00
CGA: 11 -0.137065645085E+02 -0.33335E+00 -0.33916E+00 1274 0.142E+01 0.472E-01
CGA: 12 -0.138356947499E+02 -0.12913E+00 -0.13256E+00 1274 0.464E+00-0.111E-01
CGA: 13 -0.139114377789E+02 -0.75743E-01 -0.75861E-01 1274 0.249E+00 0.922E-02
CGA: 14 -0.139413742069E+02 -0.29936E-01 -0.29890E-01 1274 0.999E-01 0.183E-03
CGA: 15 -0.139580155527E+02 -0.16641E-01 -0.16641E-01 1274 0.614E-01-0.660E-04
CGA: 16 -0.139660584400E+02 -0.80429E-02 -0.80571E-02 1274 0.184E-01 0.180E-03
CGA: 17 -0.139690163687E+02 -0.29579E-02 -0.29583E-02 1274 0.113E-01 0.415E-04
CGA: 18 -0.139705091636E+02 -0.14928E-02 -0.14912E-02 1274 0.303E-02-0.518E-05
CGA: 19 -0.139710478111E+02 -0.53865E-03 -0.53837E-03 1274 0.151E-02 0.139E-04
CGA: 20 -0.139712411323E+02 -0.19332E-03 -0.19379E-03 1274 0.474E-03 0.322E-05
CGA: 21 -0.139713376782E+02 -0.96546E-04 -0.96699E-04 1274 0.228E-03-0.371E-05
CGA: 22 -0.139713716061E+02 -0.33928E-04 -0.33884E-04 1274 0.846E-04-0.277E-05
CGA: 23 -0.139713874185E+02 -0.15812E-04 -0.15831E-04 1274 0.498E-04-0.101E-05
CGA: 24 -0.139713957362E+02 -0.83177E-05 -0.83205E-05 1274 0.143E-04-0.766E-06
1 F= -.13971396E+02 E0= -.13971225E+02 d E =-.511063E-03
[ctan@baifq-hpc141 Cu-primmitive-slab]$ cat POSCAR
CONTCAR\(1\1\1)
1.0
2.5690999031 0.0000000000 0.0000000000
-1.2845499516 2.2249057810 0.0000000000
0.0000000000 0.0000000000 21.2929000854
Cu
4
Direct
0.000000000 0.000000000 0.000000000
0.666670000 0.333330000 0.098510000
0.333330000 0.666670000 0.197030000
0.000000000 0.000000000 0.295540000
INCAR里面ALGO算法这个参数我不懂，之前都用的是Normal或者Fast，这里改为All是因为使用Norma或者Fast会报如下的错误
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8
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发表于 Post on 2025-4-23 22:54:05
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