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[求助]
使用B3LYP來計算TiO2之bulk及surface的INCAR和K點選擇
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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 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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rainyxiao
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- 專業(yè): 理論和計算化學(xué)
2樓2013-04-09 15:50:53
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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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