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

ApolloYang

木虫 (正式写手)

应助: 15 (小学生)
金币: 2209.6
散金: 114
红花: 4
帖子: 390
在线: 236.9小时
虫号: 582657
注册: 2008-07-25
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] 求助：vasp结构优化不能收敛

优化材料是只含C H O的晶体
POSCAR
$i
8.710999488830570    0.000000000000000    0.000000000000000
0.000000000000000    5.169000148773190    0.000000000000000
0.000000000000000    0.000000000000000    10.962000846862800
H  C  N
8  20 20
Direct
0.2440000176429750  -0.1260000020265580 0.1790000051259990
0.0150000005960464 0.4250000119209290 0.1700000017881390
  -0.2440000176429750 0.1260000020265580 0.6790000051259990
  -0.0150000005960464  -0.4250000119209290 0.6700000017881390
0.7440000176429750 0.1260000020265580 0.1790000051259990
0.5150000005960465  -0.4250000119209290 0.1700000017881390
0.2559999823570250  -0.1260000020265580 0.6790000051259990
……
  ……
……

驰豫计算的INCAR
ENCUT = 400
ISTART = 0
ICHARGE = 2
NBANDS=300
ISMEAR = 0
SIGMA = 0.2
NSW = 100
IBRION = 3
ISIF = 5
IALGO=48
#ALGO= Fast
#ISYM = 0
POTIM = 0.2
EDIFF = 1E-4
EDIFFG = -1E-3
PREC = Accurate

问题出现在：
驰豫步数为100步，但是算完几圈之后，每次驰豫迭代圈数就很小，而且不收敛。
请问这样都优化是否有效？有什么解决方法：
（IBRION＝1，3等都试过，均出现这种情况）
……
……
RMM: 8 -0.371093682477E+03 -0.10907E-06 -0.36825E-05  1557 0.774E-03
4 F= -.37109368E+03 E0= -.37100276E+03  d E =-.236048E+00
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.371095287506E+03 -0.16051E-02 -0.22090E-02  2432 0.209E-01 0.128E-01
RMM: 2 -0.371095076068E+03 0.21144E-03 -0.17902E-04  2225 0.178E-02 0.141E-01
RMM: 3 -0.371094841359E+03 0.23471E-03 -0.61025E-05  1821 0.918E-03 0.557E-02
RMM: 4 -0.371094754099E+03 0.87260E-04 -0.70320E-05  1476 0.105E-02
5 F= -.37109475E+03 E0= -.37100357E+03  d E =-.107162E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.371096827810E+03 -0.19865E-02 -0.91344E-02  2432 0.423E-01 0.254E-01
RMM: 2 -0.371095937496E+03 0.89031E-03 -0.74723E-04  2432 0.364E-02 0.279E-01
RMM: 3 -0.371095012793E+03 0.92470E-03 -0.23466E-04  2240 0.172E-02 0.112E-01
RMM: 4 -0.371094658377E+03 0.35442E-03 -0.30030E-04  2426 0.213E-02 0.300E-02
RMM: 5 -0.371094641050E+03 0.17327E-04 -0.15466E-05  1451 0.539E-03
6 F= -.37109464E+03 E0= -.37100313E+03  d E =0.113049E-03
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.371095354007E+03 -0.69563E-03 -0.97841E-03  2432 0.141E-01 0.862E-02
RMM: 2 -0.371095293345E+03 0.60662E-04 -0.91573E-05  2055 0.126E-02
7 F= -.37109529E+03 E0= -.37100411E+03  d E =-.652295E-03
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.370481562311E+03 -0.69726E-06 -0.74509E-05  1330 0.179E-02 0.875E-03
RMM: 2 -0.370481560887E+03 0.14238E-05 -0.66862E-06 896 0.735E-03
8F= -.37048156E+03 E0= -.67048156E+03  d E =-.719179E+00
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.370481561444E+03 0.86728E-06 -0.31566E-06 813 0.553E-03 0.318E-03
RMM: 2 -0.370481561069E+03 0.37484E-06 -0.50675E-07 480 0.372E-03
  9 F= -0.37048156E+03 E0= -.67048156E+03  d E =-.719179E+00
…………
如这次OSZCAR到第6次驰豫时候，迭代圈数就只有两步了，算到100步也未收敛

[ Last edited by ApolloYang on 2011-10-10 at 16:32 ]

回复此楼

» 猜你喜欢

» 本主题相关商家推荐: (我也要在这里推广)

1楼 2011-10-10 16:08:32

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

ApolloYang

木虫 (正式写手)

应助: 15 (小学生)
金币: 2209.6
散金: 114
红花: 4
帖子: 390
在线: 236.9小时
虫号: 582657
注册: 2008-07-25
性别: GG
专业: 凝聚态物性 II ：电子结构

当前情况：
SYSTEM = 000
ENCUT = 400
ISTART = 0
ICHARGE = 2
NBANDS=300
ISMEAR = 0
SIGMA = 0.2
NSW = 100
IBRION = 3
ISIF = 5
#IALGO=48
#ALGO= Fast
#ISYM = 0
POTIM = 0.2
EDIFF = 1E-5
EDIFFG = -1E-3
PREC = Accurate
~

情况貌似有所改善  但是不乐观，很难收敛
……
3 F= -.37109130E+03 E0= -.37105140E+03  d E =-.448663E+00
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.371998591665E+03 -0.90729E+00 -0.54243E+01 656 0.111E+01 0.484E+00
DAV: 2 -0.371554678232E+03 0.44391E+00 -0.14377E+00 688 0.175E+00 0.289E+00
DAV: 3 -0.371462814233E+03 0.91864E-01 -0.55548E-01 688 0.961E-01 0.277E+00
DAV: 4 -0.371329723427E+03 0.13309E+00 -0.25773E-01 680 0.724E-01 0.668E-01
DAV: 5 -0.371328163766E+03 0.15597E-02 -0.32116E-02 680 0.281E-01 0.468E-01
DAV: 6 -0.371325795227E+03 0.23685E-02 -0.43764E-03 656 0.127E-01 0.232E-01
DAV: 7 -0.371325191041E+03 0.60419E-03 -0.10281E-03 680 0.679E-02 0.670E-02
DAV: 8 -0.371325156558E+03 0.34483E-04 -0.30582E-04 664 0.289E-02 0.329E-02
DAV: 9 -0.371325154252E+03 0.23055E-05 -0.18202E-05 616 0.928E-03
4 F= -.37132515E+03 E0= -.37127886E+03  d E =-.233852E+00
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.371328840899E+03 -0.36843E-02 -0.52477E-02 664 0.364E-01 0.194E-01
DAV: 2 -0.371328564490E+03 0.27641E-03 -0.32989E-03 704 0.952E-02 0.228E-01
DAV: 3 -0.371327949620E+03 0.61487E-03 -0.89699E-04 664 0.464E-02 0.882E-02
DAV: 4 -0.371327739647E+03 0.20997E-03 -0.30006E-04 672 0.326E-02 0.235E-02
DAV: 5 -0.371327734909E+03 0.47377E-05 -0.60541E-05 688 0.120E-02
5 F= -.37132773E+03 E0= -.37128102E+03  d E =-.258066E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.371330832115E+03 -0.30925E-02 -0.17780E-01 664 0.668E-01 0.353E-01
DAV: 2 -0.371329802630E+03 0.10295E-02 -0.10986E-02 704 0.172E-01 0.409E-01
DAV: 3 -0.371327810046E+03 0.19926E-02 -0.30385E-03 656 0.841E-02 0.162E-01
DAV: 4 -0.371327088012E+03 0.72203E-03 -0.10173E-03 664 0.598E-02 0.439E-02
DAV: 5 -0.371327072626E+03 0.15386E-04 -0.20904E-04 696 0.221E-02 0.235E-02
DAV: 6 -0.371327064662E+03 0.79638E-05 -0.36459E-05 536 0.864E-03
6 F= -.37132706E+03 E0= -.37127976E+03  d E =0.670246E-03
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.371328629733E+03 -0.15571E-02 -0.22436E-02 664 0.239E-01 0.126E-01
DAV: 2 -0.371328543367E+03 0.86366E-04 -0.15144E-03 704 0.633E-02 0.151E-01
DAV: 3 -0.371328271573E+03 0.27179E-03 -0.40712E-04 664 0.305E-02 0.563E-02
DAV: 4 -0.371328191544E+03 0.80028E-04 -0.11803E-04 664 0.209E-02 0.158E-02
DAV: 5 -0.371328189864E+03 0.16803E-05 -0.26807E-05 488 0.796E-03
7 F= -.37132819E+03 E0= -.37128113E+03  d E =-.112520E-02
……
……
……
  16 F= -.37132841E+03 E0= -.37128173E+03  d E =0.634407E-04
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.371328479977E+03 -0.67414E-04 -0.10069E-03 664 0.506E-02 0.270E-02
DAV: 2 -0.371328474423E+03 0.55532E-05 -0.56987E-05 680 0.135E-02
  17 F= -.37132847E+03 E0= -.37128168E+03  d E =-.620883E-04
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.371328565365E+03 -0.85389E-04 -0.46390E-03 664 0.110E-01 0.688E-02
DAV: 2 -0.371328520543E+03 0.44823E-04 -0.34325E-04 704 0.311E-02 0.785E-02
DAV: 3 -0.371328448164E+03 0.72379E-04 -0.10244E-04 568 0.160E-02 0.317E-02
DAV: 4 -0.371328421054E+03 0.27110E-04 -0.41542E-05 664 0.119E-02 0.723E-03
DAV: 5 -0.371328420825E+03 0.22904E-06 -0.73912E-06 360 0.406E-03
  18 F= -.37132842E+03 E0= -.37128153E+03  d E =0.535984E-04
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.371328477991E+03 -0.56937E-04 -0.83983E-04 664 0.463E-02 0.247E-02
DAV: 2 -0.371328473803E+03 0.41883E-05 -0.47590E-05 648 0.123E-02
  19 F= -.37132847E+03 E0= -.37128169E+03  d E =-.529779E-04
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.371328544398E+03 -0.66407E-04 -0.37961E-03 664 0.997E-02 0.625E-02
DAV: 2 -0.371328509645E+03 0.34753E-04 -0.28774E-04 704 0.284E-02 0.717E-02
DAV: 3 -0.371328449661E+03 0.59984E-04 -0.85091E-05 568 0.145E-02 0.287E-02
DAV: 4 -0.371328428019E+03 0.21642E-04 -0.33740E-05 648 0.108E-02 0.659E-03
DAV: 5 -0.371328427852E+03 0.16735E-06 -0.61355E-06 336 0.374E-03
  20 F= -.37132843E+03 E0= -.37128173E+03  d E =0.459514E-04
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.371328476080E+03 -0.48061E-04 -0.70019E-04 664 0.423E-02 0.225E-02
DAV: 2 -0.371328472255E+03 0.38243E-05 -0.39614E-05 648 0.112E-02
  21 F= -.37132847E+03 E0= -.37128168E+03  d E =-.444037E-04
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.371328534981E+03 -0.58902E-04 -0.32023E-03 664 0.915E-02 0.573E-02
DAV: 2 -0.371328504533E+03 0.30449E-04 -0.23973E-04 704 0.259E-02 0.655E-02
DAV: 3 -0.371328454109E+03 0.50424E-04 -0.71236E-05 552 0.133E-02 0.264E-02
DAV: 4 -0.371328435452E+03 0.18657E-04 -0.28635E-05 648 0.995E-03 0.604E-03
DAV: 5 -0.371328435290E+03 0.16180E-06 -0.50795E-06 328 0.342E-03
è¾å