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rainyxiao

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 84
帖子: 64
在线: 173.3小时
虫号: 1743311
注册: 2012-04-08
性别: GG
专业: 理论和计算化学

[求助] vasp结构优化：电子迭代收敛，但离子弛豫不收敛。已有1人参与

用vasp做结构优化，体系约100个原子，表面放开，剩下固定。原子种类3种。现在优化时离子步已经200多步，电子迭代收敛，离子步仍然不收敛，这种状况有什么办法可以试着解决？试过在INCAR中改变NELMIN=8，但仍然不见效。INCAR和OSZICAR如下。

INCAR：
  LREAL  = A
PREC = Low
EDIFF  = 1e-4
IALGO  = 48
NELMIN = 4
NBLOCK = 1
ISYM = 0
ISIF = 3
ISPIN  = 1
GGA=PE
EDIFFG = -0.04
NSW = 500
IBRION = 1
POTIM  = 0.2
LCHARG = .FALSE.
LWAVE  = .FALSE.
LVTOT  = .FALSE.
ISMEAR = 1
SIGMA  = 0.2

OSZICAR：
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1    0.857632722330E+04 0.85763E+04 -0.18902E+05  4080 0.130E+03
RMM: 2    0.499411295306E+04 -0.35822E+04 -0.43944E+04  4080 0.309E+02
RMM: 3    0.343330413542E+04 -0.15608E+04 -0.15097E+04  4080 0.271E+02
RMM: 4    0.221960079876E+04 -0.12137E+04 -0.65111E+03  4080 0.229E+02
RMM: 5    0.152810167516E+04 -0.69150E+03 -0.38571E+03  4080 0.220E+02
RMM: 6    0.108611847364E+04 -0.44198E+03 -0.29097E+03  4080 0.198E+02
RMM: 7    0.788962665629E+03 -0.29716E+03 -0.22694E+03  4080 0.201E+02
RMM: 8    0.560966686456E+03 -0.22800E+03 -0.19077E+03  4080 0.203E+02
RMM: 9    0.250613062201E+02 -0.53591E+03 -0.51611E+03 12558 0.211E+02
RMM:  10 -0.137334261044E+03 -0.16240E+03 -0.17516E+03 13672 0.645E+01
RMM:  11 -0.169271913124E+03 -0.31938E+02 -0.33898E+02 14376 0.305E+01
RMM:  12 -0.182578712332E+03 -0.13307E+02 -0.14263E+02 15514 0.145E+01 0.134E+02
RMM:  13    0.267886285584E+02 0.20937E+03 -0.49220E+03 15277 0.197E+02 0.194E+02
RMM:  14    0.611136329871E+03 0.58435E+03 -0.15916E+03 14220 0.121E+02 0.526E+01
RMM:  15    0.343423399894E+03 -0.26771E+03 -0.20470E+03 15082 0.125E+02 0.600E+01
RMM:  16    0.277578862924E+03 -0.65845E+02 -0.13298E+02 14452 0.876E+01 0.535E+01
RMM:  17    0.237611042478E+03 -0.39968E+02 -0.43075E+02 13953 0.600E+01 0.420E+01
RMM:  18    0.228751503374E+03 -0.88595E+01 -0.26126E+02 13946 0.468E+01 0.349E+01
RMM:  19    0.183751167617E+03 -0.45000E+02 -0.22379E+02 14028 0.389E+01 0.380E+01
RMM:  20    0.140435568959E+03 -0.43316E+02 -0.44123E+02 13959 0.318E+01 0.366E+01
RMM:  21    0.143646598722E+03 0.32110E+01 -0.27687E+02 14063 0.349E+01 0.298E+01
RMM:  22    0.119688853634E+03 -0.23958E+02 -0.81076E+02 14007 0.393E+01 0.197E+01
RMM:  23    0.511304853052E+02 -0.68558E+02 -0.73011E+02 14983 0.311E+01 0.242E+01
RMM:  24    0.576830177461E+01 -0.45362E+02 -0.42843E+02 14647 0.280E+01 0.247E+01
RMM:  25 -0.298085691833E+02 -0.35577E+02 -0.41334E+02 13687 0.261E+01 0.249E+01
RMM:  26 -0.953382339906E+02 -0.65530E+02 -0.54130E+02 14261 0.211E+01 0.296E+01
RMM:  27 -0.160998956694E+03 -0.65661E+02 -0.46233E+02 14863 0.216E+01 0.341E+01
RMM:  28 -0.235230001321E+03 -0.74231E+02 -0.56888E+02 14853 0.206E+01 0.401E+01
RMM:  29 -0.308686181789E+03 -0.73456E+02 -0.55055E+02 14274 0.212E+01 0.435E+01
RMM:  30 -0.389695066476E+03 -0.81009E+02 -0.54243E+02 14047 0.204E+01 0.480E+01
RMM:  31 -0.473770532873E+03 -0.84075E+02 -0.53405E+02 14474 0.192E+01 0.519E+01
RMM:  32 -0.549603563757E+03 -0.75833E+02 -0.44664E+02 13049 0.179E+01 0.557E+01
RMM:  33 -0.612525174355E+03 -0.62922E+02 -0.27713E+02 13465 0.156E+01 0.588E+01
RMM:  34 -0.660904731317E+03 -0.48380E+02 -0.14967E+02 13518 0.149E+01 0.611E+01
RMM:  35 -0.719291116523E+03 -0.58386E+02 -0.24800E+02 13253 0.122E+01 0.636E+01
RMM:  36 -0.769579930403E+03 -0.50289E+02 -0.14100E+02 13031 0.122E+01 0.659E+01
RMM:  37 -0.816777450335E+03 -0.47198E+02 -0.19751E+02 13013 0.998E+00 0.680E+01
RMM:  38 -0.851801599002E+03 -0.35024E+02 -0.10083E+02 12891 0.989E+00 0.696E+01
RMM:  39 -0.891834988282E+03 -0.40033E+02 -0.19160E+02 12845 0.793E+00 0.713E+01
RMM:  40 -0.924058211624E+03 -0.32223E+02 -0.14466E+02 11247 0.815E+00 0.728E+01
RMM:  41 -0.958607718076E+03 -0.34550E+02 -0.22666E+02 12775 0.611E+00 0.742E+01
RMM:  42 -0.982371880641E+03 -0.23764E+02 -0.11341E+02 12417 0.691E+00 0.753E+01
RMM:  43 -0.101671626966E+04 -0.34344E+02 -0.27619E+02 11934 0.500E+00 0.766E+01
RMM:  44 -0.105267808406E+04 -0.35962E+02 -0.30905E+02 10876 0.512E+00 0.781E+01
RMM:  45 -0.107837669394E+04 -0.25699E+02 -0.20350E+02 11885 0.388E+00 0.795E+01
RMM:  46 -0.109050024058E+04 -0.12124E+02 -0.10397E+02 10807 0.394E+00 0.802E+01
RMM:  47 -0.109221315915E+04 -0.17129E+01 -0.16894E+01 10442 0.204E+00 0.803E+01
RMM:  48 -0.109296535693E+04 -0.75220E+00 -0.81082E+00  8572 0.178E+00 0.804E+01
RMM:  49 -0.109372674312E+04 -0.76139E+00 -0.20017E+00 11298 0.719E-01 0.805E+01
RMM:  50 -0.109453457375E+04 -0.80783E+00 -0.18357E-01 11310 0.704E-01 0.805E+01
RMM:  51 -0.110508094098E+04 -0.10546E+02 -0.40729E+00 11525 0.254E+00 0.814E+01
RMM:  52 -0.112272726364E+04 -0.17646E+02 -0.16621E+01 11516 0.537E+00 0.841E+01
RMM:  53 -0.112068341921E+04 0.20438E+01 -0.29800E+00  9952 0.479E+00 0.843E+01
RMM:  54 -0.111929747059E+04 0.13859E+01 -0.20126E+00 12050 0.169E+00 0.839E+01
RMM:  55 -0.110251438468E+04 0.16783E+02 -0.32621E+00 11610 0.355E+00 0.825E+01
RMM:  56 -0.108420330274E+04 0.18311E+02 -0.13035E+01 11650 0.661E+00 0.802E+01
RMM:  57 -0.108438685336E+04 -0.18355E+00 -0.48823E+00 10717 0.778E+00 0.798E+01
RMM:  58 -0.114595422493E+04 -0.61567E+02 -0.22603E+01 11704 0.696E+00 0.859E+01
RMM:  59 -0.114411191144E+04 0.18423E+01 -0.29272E+00  8525 0.133E+01 0.845E+01
RMM:  60 -0.114368973527E+04 0.42218E+00 -0.18675E+00 13131 0.158E+00
1 F= -.11436897E+04 E0= -.11436645E+04  d E =-.114369E+04
.........
200 F= -.80757881E+03 E0= -.80759384E+03  d E =-.316956E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.807564871129E+03 0.13887E-01 -0.54720E-01 10860 0.117E+00 0.172E-01
RMM: 2 -0.807579775663E+03 -0.14905E-01 -0.13328E-01  8333 0.116E+00 0.114E-01
RMM: 3 -0.807581813114E+03 -0.20375E-02 -0.82442E-03  7910 0.253E-01 0.970E-02
RMM: 4 -0.807581966756E+03 -0.15364E-03 -0.16030E-03  5962 0.118E-01 0.677E-02
RMM: 5 -0.807582038662E+03 -0.71906E-04 -0.12995E-03  5866 0.818E-02 0.511E-02
RMM: 6 -0.807582043829E+03 -0.51670E-05 -0.23241E-04  4883 0.709E-02
201 F= -.80758204E+03 E0= -.80759716E+03  d E =-.323806E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.807497307069E+03 0.84732E-01 -0.22655E+00 10492 0.237E+00 0.289E-01
RMM: 2 -0.807573928544E+03 -0.76621E-01 -0.63026E-01  9057 0.288E+00 0.173E-01
RMM: 3 -0.807586270918E+03 -0.12342E-01 -0.42746E-02  8284 0.644E-01 0.131E-01
RMM: 4 -0.807587595770E+03 -0.13249E-02 -0.84277E-03  7136 0.236E-01 0.134E-01
RMM: 5 -0.807588171636E+03 -0.57587E-03 -0.73914E-03  7174 0.116E-01 0.111E-01
RMM: 6 -0.807587945873E+03 0.22576E-03 -0.18715E-03  7073 0.936E-02 0.548E-02
RMM: 7 -0.807588027643E+03 -0.81771E-04 -0.14964E-03  7658 0.928E-02 0.544E-02
RMM: 8 -0.807587995180E+03 0.32463E-04 -0.21069E-04  5153 0.605E-02

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