s6414073

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[求助] 使用B3LYP來計(jì)算TiO2之bulk及surface的INCAR和K點(diǎn)選擇

我有試著看過VASP說明文件
但是能量始終無法收斂
附上我的INCAR和K點(diǎn)
INCAR:
NWRITE =    2
PREC = medium
ISTART =    0
ICHARG =    2
ISPIN  =    1
ENCUT  = 300
ISYM =    2
ISMEAR = 0
SIGMA  = 0.1
IALGO  =    48
LDIAG  =    T
EDIFF  = .1E-04
EDIFFG = .2E-03
NSW =  500
IBRION =  2
ISIF =  3
LDIPOL = .TRUE.
LVHAV  = .TRUE.
LELF = .TRUE.
LWAVE  = .FALSE.
LCHARG = .FALSE.
PRECFOCK = M
LREAL  = Auto
LHFCALC = .TRUE.
ALGO = D
TIME = 0.5
GGA = B3
AEXX = 0.2
AGGAX = 0.72
AGGAC = 0.81
ALDAC = 0.19

KPOINT:
kpoints
0
Monkhorst
10 10 4
0 0 0

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1樓 2013-04-06 02:04:52

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rainyxiao

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★ ★
liliangfang: 金幣+2, 謝謝指教 2013-04-09 16:09:25

IBRION=2 適合初始結(jié)構(gòu)優(yōu)化時(shí)的優(yōu)化
IBRION=1 有助于后期結(jié)構(gòu)收斂得更快
實(shí)在不行試下prec = low
最后看看初始結(jié)構(gòu)還有優(yōu)化時(shí)的結(jié)構(gòu)有沒有出錯(cuò)吧
可以貼上你的OSZICAR看看

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然后怎樣

2樓2013-04-09 15:50:53

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s6414073

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引用回帖:

2樓: Originally posted by rainyxiao at 2013-04-09 15:50:53
IBRION=2 適合初始結(jié)構(gòu)優(yōu)化時(shí)的優(yōu)化
IBRION=1 有助于后期結(jié)構(gòu)收斂得更快
實(shí)在不行試下prec = low
最后看看初始結(jié)構(gòu)還有優(yōu)化時(shí)的結(jié)構(gòu)有沒有出錯(cuò)吧
可以貼上你的OSZICAR看看

N    E                   dE          d eps    ncg    rms       ort
DAV: 1    0.186385615147E+03 0.18639E+03 -0.86986E+04 288 0.214E+03
DAV: 2 -0.165132936423E+04 -0.18377E+04 -0.17698E+04 288 0.722E+02
DAV: 3 -0.194694342683E+04 -0.29561E+03 -0.28945E+03 288 0.259E+02
DAV: 4 -0.199014965187E+04 -0.43206E+02 -0.42420E+02 288 0.861E+01
DAV: 5 -0.199547824247E+04 -0.53286E+01 -0.52734E+01 288 0.280E+01
SDA: 6    0.421665101369E+04 0.62121E+04 -0.78258E+04 288 0.157E+05 0.000E+00
DMP: 7    0.121533532969E+04 -0.30013E+04 -0.26308E+04 288 0.544E+04-0.521E+03
DMP: 8    0.114008692711E+04 -0.75248E+02 -0.10493E+04 288 0.235E+04-0.749E+03
DMP: 9    0.858125908830E+03 -0.28196E+03 -0.28720E+04 288 0.599E+04-0.734E+03
DMP:  10    0.214445367167E+04 0.12863E+04 -0.34624E+04 288 0.743E+04-0.151E+04
DMP:  11    0.196639338418E+04 -0.17806E+03 -0.32990E+04 288 0.717E+04-0.170E+04
DMP:  12    0.110220682705E+04 -0.86419E+03 -0.22877E+04 288 0.514E+04-0.169E+04
DMP:  13    0.160637156876E+04 0.50416E+03 -0.32788E+04 288 0.668E+04-0.376E+03
DMP:  14    0.109465262081E+04 -0.51172E+03 -0.19851E+04 288 0.380E+04 0.525E+03
DMP:  15    0.238990851806E+03 -0.85566E+03 -0.46511E+03 288 0.103E+04-0.308E+03
DMP:  16    0.697648079928E+02 -0.16923E+03 -0.12791E+04 288 0.275E+04-0.563E+03
DMP:  17    0.272705639317E+03 0.20294E+03 -0.77235E+03 288 0.179E+04-0.725E+03
DMP:  18    0.401364488036E+03 0.12866E+03 -0.87549E+03 288 0.192E+04-0.498E+03
DMP:  19    0.546034245599E+03 0.14467E+03 -0.10845E+04 288 0.212E+04 0.158E+03
DMP:  20    0.168854173144E+04 0.11425E+04 -0.23446E+04 288 0.737E+04-0.804E+04
DMP:  21    0.157031453832E+04 -0.11823E+03 -0.46542E+04 288 0.935E+04-0.124E+03
DMP:  22    0.131129533077E+04 -0.25902E+03 -0.15033E+04 288 0.313E+04-0.383E+03
DMP:  23    0.639676778447E+03 -0.67162E+03 0.55220E+02 288 0.962E+02-0.620E+03
DMP:  24    0.367111894622E+03 -0.27256E+03 -0.29876E+03 288 0.652E+03-0.162E+03
DMP:  25    0.104747555214E+04 0.68036E+03 -0.13194E+04 288 0.266E+04-0.775E+02
DMP:  26 -0.997724378310E+02 -0.11472E+04 -0.20291E+04 288 0.432E+04-0.776E+03
DMP:  27 -0.318978313301E+03 -0.21921E+03 -0.55269E+03 288 0.129E+04-0.539E+03
DMP:  28    0.576194734672E+03 0.89517E+03 -0.10082E+03 288 0.286E+03-0.253E+03
DMP:  29    0.881685944036E+03 0.30549E+03 -0.17113E+04 288 0.535E+04-0.577E+04
DMP:  30    0.114247337726E+04 0.26079E+03 -0.10832E+04 288 0.242E+04-0.752E+03
DMP:  31    0.434059290663E+03 -0.70841E+03 -0.23625E+03 288 0.104E+03 0.111E+04
DMP:  32    0.567365735716E+03 0.13331E+03 -0.14060E+04 288 0.366E+04-0.254E+04
DMP:  33    0.459703730535E+02 -0.52140E+03 -0.17303E+04 288 0.405E+04-0.177E+04
DMP:  34    0.975768884177E+03 0.92980E+03 -0.14730E+03 288 0.373E+03-0.236E+03
DMP:  35    0.770438488232E+03 -0.20533E+03 -0.39446E+04 288 0.983E+04-0.582E+04
DMP:  36    0.132482928767E+04 0.55439E+03 -0.85174E+03 288 0.213E+04-0.128E+04
DMP:  37    0.727168123767E+03 -0.59766E+03 -0.61839E+03 288 0.105E+04 0.546E+03
DMP:  38 -0.104257196231E+03 -0.83143E+03 -0.74151E+03 288 0.125E+04 0.691E+03
DMP:  39 -0.352629326641E+03 -0.24837E+03 -0.84026E+03 288 0.173E+04-0.146E+03
DMP:  40    0.178776000329E+04 0.21404E+04 -0.17329E+04 288 0.313E+04 0.101E+04
DMP:  41 -0.215248604617E+03 -0.20030E+04 -0.12725E+04 288 0.180E+04 0.222E+04
DMP:  42    0.769481539504E+03 0.98473E+03 -0.17281E+04 288 0.347E+04-0.524E+02
DMP:  43    0.129565464805E+04 0.52617E+03 -0.10585E+04 288 0.226E+04-0.427E+03
DMP:  44    0.326082875635E+03 -0.96957E+03 -0.77802E+03 288 0.139E+04 0.486E+03

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3樓2013-04-10 17:04:03

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s6414073

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OSZICAR

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4樓2013-04-10 17:11:13

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love5264

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【答案】應(yīng)助回帖

★
sunyang1988: 金幣+1, 謝謝提醒 2013-04-11 17:57:19

檢查一下構(gòu)型是不是合理

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謀定而動(dòng)

5樓2013-04-11 04:25:18

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s6414073

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5樓: Originally posted by love5264 at 2013-04-11 04:25:18
檢查一下構(gòu)型是不是合理

結(jié)構(gòu)不合理
所以我才來問大家INCAR哪里出了問題
但是同樣的POSCAR用平面波贗勢(shì)就可以得到正常的結(jié)構(gòu)

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6樓2013-04-11 19:12:13

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