24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

zhangguangping

木虫 (著名写手)

1ST强帖: 23
应助: 71 (初中生)
贵宾: 0.031
金币: 1973.1
散金: 9059
红花: 79
帖子: 2681
在线: 2128.8小时
虫号: 529624
注册: 2008-03-20
性别: GG
专业: 原子和分子物理

[求助] VASP WAVECAR初始化加速收敛的问题

我在算一个金属的slab体系的电子结构，想做偶极矫正。如果直接进行偶极矫正，算不出来。如果不做偶极矫正，很快就收敛。
因此，我采用先做一个没有偶极矫正的计算，得到WAVECAR，然后用这个WAVECAR去初始化偶极矫正的体系，很快就收敛了。
如果我用偶极矫正之后收敛的WAVECAR作为初始波函数，为什么就不收敛了？按照我的理解应该更快的收敛才对。因为这个WAVECAR本身就是对偶极矫正收敛了的。
事实是不收敛。不理解，求高手来解答。
注：我在初始话的时候，只用了WAVECAR文件。

（1）不做偶极矫正，收敛情况，得到WAVECAR-1
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1    0.215703574514E+05 0.21570E+05 -0.50682E+05  1040 0.103E+03
RMM: 2    0.738803812819E+04 -0.14182E+05 -0.14976E+05  1040 0.266E+02
RMM: 3    0.281239919696E+04 -0.45756E+04 -0.53362E+04  1040 0.141E+02
RMM: 4    0.803056736557E+03 -0.20093E+04 -0.18779E+04  1040 0.955E+01
RMM: 5 -0.222460740543E+02 -0.82530E+03 -0.66398E+03  1040 0.524E+01
RMM: 6 -0.380721447783E+03 -0.35848E+03 -0.28158E+03  1040 0.334E+01
RMM: 7 -0.530123352098E+03 -0.14940E+03 -0.12798E+03  1040 0.214E+01
RMM: 8 -0.605434301842E+03 -0.75311E+02 -0.60532E+02  1040 0.148E+01
RMM: 9 -0.669664938241E+03 -0.64231E+02 -0.58458E+02  2766 0.995E+00
RMM:  10 -0.673551569208E+03 -0.38866E+01 -0.28471E+01  3158 0.239E+00
RMM:  11 -0.673685124635E+03 -0.13356E+00 -0.11441E+00  3164 0.501E-01
RMM:  12 -0.673697301134E+03 -0.12176E-01 -0.11015E-01  3207 0.153E-01 0.926E+01
RMM:  13 -0.636115298836E+03 0.37582E+02 -0.15835E+02  2279 0.119E+01 0.655E+01
RMM:  14 -0.683509423723E+03 -0.47394E+02 -0.10110E+02  2358 0.556E+00 0.549E+01
RMM:  15 -0.668155052094E+03 0.15354E+02 -0.16404E+02  2338 0.847E+00 0.417E+01
RMM:  16 -0.630484188137E+03 0.37671E+02 -0.28445E+01  2259 0.405E+00 0.215E+01
RMM:  17 -0.685947392736E+03 -0.55463E+02 -0.96447E+00  2315 0.210E+00 0.320E+01
RMM:  18 -0.621473850574E+03 0.64474E+02 -0.52893E+00  2261 0.167E+00 0.108E+01
RMM:  19 -0.618837841720E+03 0.26360E+01 -0.17932E+00  2333 0.102E+00 0.702E+00
RMM:  20 -0.618173509222E+03 0.66433E+00 -0.47228E-01  2343 0.467E-01 0.540E+00
RMM:  21 -0.617482369950E+03 0.69114E+00 -0.83465E-01  2298 0.642E-01 0.262E+00
RMM:  22 -0.617425133468E+03 0.57236E-01 -0.21972E-01  2341 0.345E-01 0.219E+00
RMM:  23 -0.617532998741E+03 -0.10787E+00 -0.55507E-02  2316 0.168E-01 0.289E+00
RMM:  24 -0.617290090512E+03 0.24291E+00 -0.29929E-02  2314 0.125E-01 0.649E-01
RMM:  25 -0.617277515774E+03 0.12575E-01 -0.85941E-03  2315 0.691E-02 0.327E-01
RMM:  26 -0.617273761862E+03 0.37539E-02 -0.40333E-03  2318 0.402E-02 0.219E-01
RMM:  27 -0.617272786321E+03 0.97554E-03 -0.32609E-03  2277 0.318E-02 0.154E-01
RMM:  28 -0.617273058184E+03 -0.27186E-03 -0.10491E-03  1803 0.186E-02 0.805E-02
RMM:  29 -0.617274746763E+03 -0.16886E-02 -0.53841E-04  1540 0.132E-02 0.969E-02
RMM:  30 -0.617276157491E+03 -0.14107E-02 -0.27372E-04  1459 0.100E-02 0.705E-02
RMM:  31 -0.617276943507E+03 -0.78602E-03 -0.93009E-05  1409 0.583E-03 0.327E-02
RMM:  32 -0.617278362306E+03 -0.14188E-02 -0.13615E-04  1399 0.615E-03 0.197E-02
RMM:  33 -0.617279466711E+03 -0.11044E-02 -0.97225E-05  1305 0.512E-03 0.165E-02
RMM:  34 -0.617280160088E+03 -0.69338E-03 -0.32354E-05  1019 0.340E-03 0.859E-03
RMM:  35 -0.617280713817E+03 -0.55373E-03 -0.19710E-05 911 0.285E-03 0.876E-03
RMM:  36 -0.617281138459E+03 -0.42464E-03 -0.12955E-05 830 0.254E-03 0.618E-03
RMM:  37 -0.617281411872E+03 -0.27341E-03 -0.10039E-05 737 0.228E-03 0.370E-03
RMM:  38 -0.617281541513E+03 -0.12964E-03 -0.53457E-06 570 0.201E-03 0.236E-03
RMM:  39 -0.617281599275E+03 -0.57762E-04 -0.38373E-06 547 0.199E-03

（2）我用WAVECAR-1来初始化做偶极矫正的体系，得到WAVECAR-2
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.619344694650E+03 -0.61934E+03 -0.14347E-02  2269 0.661E-02 0.718E+00
RMM: 2 -0.350538948397E+04 -0.28860E+04 -0.11684E+03  3099 0.102E+01 0.178E+02
RMM: 3 -0.801088918231E+03 0.27043E+04 -0.51753E+01  2283 0.404E+00 0.711E+01
RMM: 4 -0.655700042436E+03 0.14539E+03 -0.78366E+00  2305 0.184E+00 0.138E+01
RMM: 5 -0.620810364391E+03 0.34890E+02 -0.18897E+00  2335 0.903E-01 0.744E+00
RMM: 6 -0.617856946183E+03 0.29534E+01 -0.37157E-01  2321 0.453E-01 0.359E+00
RMM: 7 -0.618270265827E+03 -0.41332E+00 -0.98294E-02  2295 0.244E-01 0.466E+00
RMM: 8 -0.617375153783E+03 0.89511E+00 -0.25550E-02  2324 0.115E-01 0.163E+00
RMM: 9 -0.617370621743E+03 0.45320E-02 -0.47104E-03  2332 0.533E-02 0.160E+00
RMM:  10 -0.617337743937E+03 0.32878E-01 -0.69003E-03  2273 0.634E-02 0.127E+00
RMM:  11 -0.617593438930E+03 -0.25569E+00 -0.23585E-02  2233 0.117E-01 0.307E+00
RMM:  12 -0.617315259950E+03 0.27818E+00 -0.19643E-02  2243 0.104E-01 0.107E+00
RMM:  13 -0.617289636662E+03 0.25623E-01 -0.34083E-03  2304 0.421E-02 0.510E-01
RMM:  14 -0.617298933662E+03 -0.92970E-02 -0.16248E-03  2232 0.314E-02 0.777E-01
RMM:  15 -0.617286114518E+03 0.12819E-01 -0.10389E-03  2219 0.243E-02 0.378E-01
RMM:  16 -0.617282658705E+03 0.34558E-02 -0.11504E-03  2169 0.271E-02 0.173E-01
RMM:  17 -0.617282005095E+03 0.65361E-03 -0.21119E-04  1457 0.116E-02 0.127E-01
RMM:  18 -0.617281818120E+03 0.18698E-03 -0.16814E-04  1415 0.100E-02 0.133E-01
RMM:  19 -0.617281470952E+03 0.34717E-03 -0.55315E-05  1356 0.521E-03 0.970E-02
RMM:  20 -0.617281402108E+03 0.68844E-04 -0.19169E-05 925 0.309E-03

（3）我用WAVECAR-2同样来初始化（2）计算中用的体系
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.635408979780E+03 -0.63541E+03 -0.46663E-01  2270 0.349E-01 0.136E+01
RMM: 2 -0.587150192989E+04 -0.52361E+04 -0.21556E+03  3100 0.167E+01 0.190E+02
RMM: 3 -0.802576284254E+03 0.50689E+04 -0.24057E+02  2284 0.750E+00 0.686E+01
RMM: 4 -0.189846693072E+06 -0.18904E+06 -0.18002E+05  3333 0.164E+03 0.927E+02
RMM: 5 -0.295410388026E+04 0.18689E+06 -0.42425E+04  3490 0.135E+02 0.223E+02
RMM: 6 -0.257017901718E+06 -0.25406E+06 -0.31875E+05  3129 0.223E+03 0.143E+03
RMM: 7    0.309556257787E+04 0.26011E+06 -0.44927E+04  3775 0.179E+02 0.279E+02
RMM: 8 -0.807832907454E+06 -0.81093E+06 -0.23071E+06  3093 0.127E+04 0.196E+03
RMM: 9    0.501436454573E+04 0.81285E+06 -0.14483E+05  4160 0.372E+02 0.882E+02
RMM:  10 -0.139064714325E+06 -0.14408E+06 -0.10275E+06  3429 0.110E+04 0.223E+03
RMM:  11    0.129838979838E+04 0.14036E+06 -0.14362E+05  4160 0.368E+02 0.145E+03
RMM:  12 -0.144032234536E+06 -0.14533E+06 -0.11086E+06  3412 0.261E+03 0.257E+03
RMM:  13    0.881743429912E+04 0.15285E+06 -0.62072E+04  4156 0.210E+02 0.960E+02
RMM:  14 -0.460974531041E+05 -0.54915E+05 -0.22373E+05  3607 0.559E+02 0.217E+03
RMM:  15 -0.668075561127E+06 -0.62198E+06 0.81775E+05  3292 0.137E+04 0.342E+03
RMM:  16    0.219569463762E+05 0.69003E+06 -0.10915E+05  4160 0.343E+02 0.130E+03
RMM:  17 -0.342406208787E+06 -0.36436E+06 -0.72604E+05  3648 0.537E+03 0.191E+03
RMM:  18    0.353335346143E+03 0.34276E+06 -0.18256E+05  4160 0.439E+02 0.163E+03
RMM:  19    0.141289018611E+05 0.13776E+05 -0.57101E+04  3919 0.201E+02 0.807E+02
RMM:  20    0.163815991815E+05 0.22527E+04 -0.57281E+04  3854 0.206E+02 0.873E+02
RMM:  21    0.114491016167E+05 -0.49325E+04 -0.19919E+04  4151 0.816E+01 0.629E+02
RMM:  22    0.105640996311E+05 -0.88500E+03 -0.94818E+03  4146 0.508E+01 0.568E+02
RMM:  23    0.890036399913E+04 -0.16637E+04 -0.96320E+03  4127 0.459E+01 0.569E+02
RMM:  24    0.101107966556E+05 0.12104E+04 -0.10282E+04  4135 0.523E+01 0.535E+02
RMM:  25    0.945038614460E+04 -0.66041E+03 -0.36972E+03  4129 0.334E+01 0.493E+02
RMM:  26    0.911927818592E+04 -0.33111E+03 -0.63625E+03  4143 0.365E+01 0.495E+02
RMM:  27    0.877241016239E+04 -0.34687E+03 -0.33588E+03  4139 0.290E+01 0.470E+02
RMM:  28    0.685759686077E+04 -0.19148E+04 -0.11458E+04  4107 0.476E+01 0.558E+02
RMM:  29    0.753315758343E+04 0.67556E+03 -0.29950E+03  4109 0.263E+01 0.469E+02
RMM:  30    0.734875761516E+04 -0.18440E+03 -0.22085E+03  4083 0.225E+01 0.455E+02
RMM:  31    0.801156500329E+04 0.66281E+03 -0.22746E+03  4042 0.224E+01 0.412E+02
RMM:  32    0.830584883622E+04 0.29428E+03 -0.40099E+03  4140 0.285E+01 0.421E+02
RMM:  33    0.746204161945E+04 -0.84381E+03 -0.10945E+04  4158 0.515E+01 0.517E+02
RMM:  34    0.676862265457E+04 -0.69342E+03 -0.72662E+03  4145 0.420E+01 0.574E+02
RMM:  35    0.593350742310E+04 -0.83512E+03 -0.61020E+03  4160 0.365E+01 0.618E+02
RMM:  36    0.558985295988E+04 -0.34365E+03 -0.45523E+03  4098 0.325E+01 0.657E+02
RMM:  37    0.528138589350E+04 -0.30847E+03 -0.35727E+03  4160 0.282E+01 0.685E+02
RMM:  38    0.487823298447E+04 -0.40315E+03 -0.30134E+03  4105 0.262E+01 0.708E+02
RMM:  39    0.461322301400E+04 -0.26501E+03 -0.24204E+03  4153 0.241E+01 0.727E+02
....

高手来解答吧。这个问题的出现肯定是两次做的偶极矫正不一样导致的。第一次的偶极矫正得到的收敛波函数对第二次矫正来说不是好的初始猜测了。

回复此楼