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[求助]
hse计算中ICHARG=0，不收敛
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在计算单胞时没有问题。。但是在计算超胞掺杂时，用ICHARG=0的话就出现类似的结果 DAV: 1 -0.264354709035E+03 -0.26435E+03 0.15630E+01 6336 0.359E-02 0.415E-01 DAV: 2 -0.264367137521E+03 -0.12428E-01 -0.12537E-02 7040 0.280E-01 0.180E-01 DAV: 3 -0.264374893853E+03 -0.77563E-02 -0.19502E-03 7040 0.523E-02 0.184E-01 DAV: 4 -0.264376341910E+03 -0.14481E-02 -0.64236E-03 7264 0.127E-01 0.147E-01 DAV: 5 -0.264371100261E+03 0.52416E-02 -0.28379E-04 7872 0.748E-02 0.108E-01 DAV: 6 -0.264370292155E+03 0.80811E-03 -0.49823E-05 8128 0.378E-02 0.889E-02 DAV: 7 -0.264370631687E+03 -0.33953E-03 -0.59373E-04 7200 0.378E-02 0.206E-02 DAV: 8 -0.264372810978E+03 -0.21793E-02 -0.13567E-03 8128 0.230E-02 0.920E-02 DAV: 9 -0.264375701700E+03 -0.28907E-02 -0.10427E-03 6016 0.158E-02 0.165E-01 DAV: 10 -0.264378134683E+03 -0.24330E-02 -0.95977E-04 5664 0.118E-02 0.236E-01 DAV: 11 -0.264380235007E+03 -0.21003E-02 -0.69844E-04 4896 0.103E-02 0.295E-01 DAV: 12 -0.264381899803E+03 -0.16648E-02 -0.47951E-04 4928 0.885E-03 0.344E-01 DAV: 13 -0.264383175875E+03 -0.12761E-02 -0.30005E-04 4544 0.746E-03 0.383E-01 DAV: 14 -0.264384142733E+03 -0.96686E-03 -0.18607E-04 4288 0.621E-03 0.415E-01 DAV: 15 -0.264384799936E+03 -0.65720E-03 -0.90415E-05 4832 0.445E-03 0.436E-01 DAV: 16 -0.264385247650E+03 -0.44771E-03 -0.46680E-05 4320 0.329E-03 0.450E-01 DAV: 17 -0.264385451746E+03 -0.20410E-03 -0.12289E-05 4192 0.272E-03 0.456E-01 DAV: 18 -0.264385590421E+03 -0.13867E-03 -0.69970E-06 3840 0.157E-03 0.461E-01 DAV: 19 -0.264385722924E+03 -0.13250E-03 -0.59994E-06 3840 0.171E-03 0.466E-01 DAV: 20 -0.264386010875E+03 -0.28795E-03 -0.19372E-05 4288 0.517E-03 0.480E-01 DAV: 21 -0.264386226203E+03 -0.21533E-03 -0.11448E-05 3968 0.324E-03 0.488E-01 DAV: 22 -0.264386167380E+03 0.58823E-04 -0.13240E-06 3840 0.485E-03 0.484E-01 DAV: 23 -0.264386057855E+03 0.10953E-03 -0.27853E-06 3936 0.230E-03 0.478E-01 DAV: 24 -0.264386195997E+03 -0.13814E-03 -0.40263E-06 4096 0.741E-03 0.485E-01 DAV: 25 -0.264386170642E+03 0.25355E-04 -0.26556E-07 3840 0.507E-03 0.484E-01 DAV: 26 -0.264386217460E+03 -0.46818E-04 -0.53803E-07 3808 0.326E-03 0.486E-01 DAV: 27 -0.264385488362E+03 0.72910E-03 -0.12402E-04 6752 0.339E-02 0.452E-01 DAV: 28 -0.264384738528E+03 0.74983E-03 -0.16006E-04 6400 0.212E-02 0.419E-01 DAV: 29 -0.264384336264E+03 0.40226E-03 -0.45349E-05 4384 0.593E-03 0.406E-01 DAV: 30 -0.264384455641E+03 -0.11938E-03 -0.11487E-05 6176 0.142E-02 0.419E-01 DAV: 31 -0.264384965343E+03 -0.50970E-03 -0.71451E-05 6048 0.168E-02 0.444E-01 DAV: 32 -0.264385299436E+03 -0.33409E-03 -0.24025E-05 4000 0.434E-03 0.455E-01 DAV: 33 -0.264385210421E+03 0.89014E-04 -0.39968E-06 4960 0.109E-02 0.447E-01 DAV: 34 -0.264384959473E+03 0.25095E-03 -0.17060E-05 4448 0.825E-03 0.435E-01 DAV: 35 -0.264384754170E+03 0.20530E-03 -0.11200E-05 3456 0.290E-03 0.427E-01 DAV: 36 -0.264384658314E+03 0.95856E-04 -0.24642E-06 3360 0.251E-03 0.425E-01 DAV: 37 -0.264384915352E+03 -0.25704E-03 -0.20913E-05 5248 0.120E-02 0.440E-01 DAV: 38 -0.264385098467E+03 -0.18312E-03 -0.74765E-06 3392 0.209E-03 0.446E-01 DAV: 39 -0.264384933566E+03 0.16490E-03 -0.89308E-06 4896 0.102E-02 0.436E-01 DAV: 40 -0.264384890676E+03 0.42890E-04 -0.49305E-07 3328 0.265E-03 0.435E-01 DAV: 41 -0.264383183505E+03 0.17072E-02 -0.11051E-03 7040 0.715E-02 0.331E-01 DAV: 42 -0.264381005467E+03 0.21780E-02 -0.26634E-03 7456 0.575E-02 0.189E-01 DAV: 43 -0.264378417906E+03 0.25876E-02 -0.39402E-03 8448 0.358E-02 0.501E-02 DAV: 44 -0.264374951972E+03 0.34659E-02 -0.16848E-03 7584 0.581E-02 0.811E-02 DAV: 45 -0.264372217942E+03 0.27340E-02 -0.13756E-04 7104 0.846E-02 0.389E-02 DAV: 46 -0.264372794361E+03 -0.57642E-03 -0.15453E-03 7904 0.577E-02 0.880E-02 DAV: 47 -0.264375580311E+03 -0.27859E-02 -0.59041E-04 7648 0.404E-02 0.138E-01 DAV: 48 -0.264376882271E+03 -0.13020E-02 -0.38938E-05 6784 0.363E-02 0.131E-01 DAV: 49 -0.264376997166E+03 -0.11489E-03 -0.20470E-05 6592 0.142E-02 0.117E-01 DAV: 50 -0.264376775702E+03 0.22146E-03 -0.18391E-05 3936 0.358E-03 0.108E-01 DAV: 51 -0.264376500197E+03 0.27550E-03 -0.36077E-05 3744 0.466E-03 0.930E-02 DAV: 52 -0.264376025005E+03 0.47519E-03 -0.13297E-04 5344 0.146E-02 0.627E-02 不知道该如何处理，用11到是能收敛，但是，不是不能用11么，或者该用2？ [ Last edited by lascqy on 2012-5-29 at 15:43 ] |
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ALGO的取法一直不是很稳定，不过我觉得你这基本算是收敛了的，下面是我有一次有ALGO=D不收敛的OSZICAR（半金属体系），后来ALGO=A就收敛了 N E dE d eps ncg rms ort SDA: 1 -0.149391908788E+03 -0.43126E+01 -0.25229E+03 512 0.505E+03 0.000E+00 DMP: 2 -0.730605542745E+02 0.76331E+02 -0.49547E+03 512 0.122E+04-0.685E+03 DMP: 3 -0.114669575557E+02 0.61594E+02 -0.25380E+03 512 0.720E+03-0.638E+03 DMP: 4 -0.136212787883E+03 -0.12475E+03 -0.31783E+03 512 0.648E+03-0.371E+02 DMP: 5 -0.723636506655E+02 0.63849E+02 -0.56283E+03 512 0.132E+04-0.582E+03 DMP: 6 0.933433827860E+00 0.73297E+02 -0.23352E+03 512 0.724E+03-0.770E+03 DMP: 7 -0.135566927458E+03 -0.13650E+03 -0.16875E+03 512 0.299E+03 0.116E+03 DMP: 8 -0.985925428071E+02 0.36974E+02 -0.89034E+03 512 0.196E+04-0.536E+03 DMP: 9 -0.218553449089E+02 0.76737E+02 -0.20843E+03 512 0.570E+03-0.461E+03 DMP: 10 -0.852796977619E+02 -0.63424E+02 -0.22925E+03 512 0.541E+03-0.246E+03 DMP: 11 -0.132121481980E+03 -0.46842E+02 -0.21532E+03 512 0.468E+03-0.113E+03 DMP: 12 -0.129675771889E+03 0.24457E+01 -0.25135E+03 512 0.633E+03-0.391E+03 DMP: 13 -0.137071478086E+03 -0.73957E+01 -0.12634E+03 512 0.344E+03-0.274E+03 DMP: 14 -0.179272855875E+03 -0.42201E+02 -0.11053E+03 512 0.265E+03-0.133E+03 DMP: 15 -0.155632704983E+03 0.23640E+02 -0.16309E+03 512 0.407E+03-0.243E+03 DMP: 16 -0.164789028317E+03 -0.91563E+01 -0.13306E+03 512 0.359E+03-0.279E+03 DMP: 17 -0.172238067699E+03 -0.74490E+01 -0.10319E+03 512 0.278E+03-0.215E+03 DMP: 18 -0.187437042726E+03 -0.15199E+02 -0.98126E+02 512 0.253E+03-0.170E+03 DMP: 19 -0.165291524555E+03 0.22146E+02 -0.14219E+03 512 0.364E+03-0.238E+03 DMP: 20 -0.168867275903E+03 -0.35758E+01 -0.13487E+03 512 0.361E+03-0.274E+03 DMP: 21 -0.168612615566E+03 0.25466E+00 -0.11410E+03 512 0.310E+03-0.244E+03 DMP: 22 -0.184980492145E+03 -0.16368E+02 -0.10100E+03 512 0.266E+03-0.192E+03 DMP: 23 -0.166933692741E+03 0.18047E+02 -0.13942E+03 512 0.358E+03-0.237E+03 DMP: 24 -0.167737061538E+03 -0.80337E+00 -0.14218E+03 512 0.377E+03-0.278E+03 DMP: 25 -0.164872534130E+03 0.28645E+01 -0.12447E+03 512 0.338E+03-0.268E+03 DMP: 26 -0.184404076111E+03 -0.19532E+02 -0.10292E+03 512 0.274E+03-0.204E+03 DMP: 27 -0.168231077551E+03 0.16173E+02 -0.14138E+03 512 0.362E+03-0.239E+03 DMP: 28 -0.167063219092E+03 0.11679E+01 -0.14850E+03 512 0.392E+03-0.285E+03 DMP: 29 -0.163043387348E+03 0.40198E+01 -0.13166E+03 512 0.358E+03-0.284E+03 DMP: 30 -0.184978909910E+03 -0.21936E+02 -0.10083E+03 512 0.271E+03-0.207E+03 DMP: 31 -0.170169444938E+03 0.14809E+02 -0.13909E+03 512 0.356E+03-0.234E+03 DMP: 32 -0.167255123615E+03 0.29143E+01 -0.15149E+03 512 0.398E+03-0.284E+03 DMP: 33 -0.161299028799E+03 0.59561E+01 -0.13639E+03 512 0.371E+03-0.295E+03 DMP: 34 -0.184524373226E+03 -0.23225E+02 -0.10010E+03 512 0.271E+03-0.213E+03 DMP: 35 -0.172405467016E+03 0.12119E+02 -0.13244E+03 512 0.340E+03-0.225E+03 DMP: 36 -0.168050443091E+03 0.43550E+01 -0.14706E+03 512 0.386E+03-0.274E+03 DMP: 37 -0.162724577706E+03 0.53259E+01 -0.12992E+03 512 0.354E+03-0.281E+03 DMP: 38 -0.185113906606E+03 -0.22389E+02 -0.97769E+02 512 0.264E+03-0.205E+03 DMP: 39 -0.171341509716E+03 0.13772E+02 -0.13559E+03 512 0.346E+03-0.225E+03 DMP: 40 -0.165834128294E+03 0.55074E+01 -0.14896E+03 512 0.392E+03-0.282E+03 DMP: 41 -0.162782271100E+03 0.30519E+01 -0.12414E+03 512 0.340E+03-0.275E+03 DMP: 42 -0.187607536823E+03 -0.24825E+02 -0.88653E+02 512 0.240E+03-0.188E+03 DMP: 43 -0.173363039862E+03 0.14244E+02 -0.12406E+03 512 0.317E+03-0.205E+03 DMP: 44 -0.170186762413E+03 0.31763E+01 -0.14465E+03 512 0.377E+03-0.263E+03 DMP: 45 -0.161339294203E+03 0.88475E+01 -0.14089E+03 512 0.379E+03-0.292E+03 DMP: 46 -0.179740005423E+03 -0.18401E+02 -0.11105E+03 512 0.300E+03-0.232E+03 DMP: 47 -0.171444246909E+03 0.82958E+01 -0.12998E+03 512 0.338E+03-0.235E+03 DMP: 48 -0.170587404477E+03 0.85684E+00 -0.13901E+03 512 0.365E+03-0.262E+03 DMP: 49 -0.163820754380E+03 0.67667E+01 -0.12888E+03 512 0.349E+03-0.273E+03 DMP: 50 -0.183644572806E+03 -0.19824E+02 -0.10251E+03 512 0.275E+03-0.210E+03 DMP: 51 -0.170690847875E+03 0.12954E+02 -0.13413E+03 512 0.345E+03-0.230E+03 DMP: 52 -0.167340922122E+03 0.33499E+01 -0.14454E+03 512 0.381E+03-0.275E+03 DMP: 53 -0.163621366857E+03 0.37196E+01 -0.12389E+03 512 0.338E+03-0.270E+03 DMP: 54 -0.186775017195E+03 -0.23154E+02 -0.92963E+02 512 0.250E+03-0.192E+03 DMP: 55 -0.171994143661E+03 0.14781E+02 -0.12910E+03 512 0.330E+03-0.215E+03 DMP: 56 -0.168959079693E+03 0.30351E+01 -0.14574E+03 512 0.382E+03-0.270E+03 DMP: 57 -0.162331336355E+03 0.66277E+01 -0.13483E+03 512 0.365E+03-0.287E+03 DMP: 58 -0.182846847765E+03 -0.20516E+02 -0.10495E+03 512 0.283E+03-0.219E+03 DMP: 59 -0.171143794746E+03 0.11703E+02 -0.13284E+03 512 0.343E+03-0.231E+03 DMP: 60 -0.168684695506E+03 0.24591E+01 -0.14409E+03 512 0.379E+03-0.272E+03 20 F= -.16868470E+03 E0= -.16866745E+03 d E =-.394614E+04 N E dE d eps ncg rms ort SDA: 1 -0.166561147611E+03 0.45826E+01 -0.17366E+03 512 0.347E+03 0.000E+00 DMP: 2 -0.128271448459E+03 0.38290E+02 -0.43074E+03 512 0.104E+04-0.530E+03 DMP: 3 -0.494924907051E+02 0.78779E+02 -0.19366E+03 512 0.626E+03-0.717E+03 DMP: 4 -0.171342693826E+03 -0.12185E+03 -0.11749E+03 512 0.195E+03 0.121E+03 DMP: 5 -0.120392567175E+03 0.50950E+02 -0.63014E+03 512 0.142E+04-0.485E+03 DMP: 6 0.621584649382E+01 0.12661E+03 -0.17482E+03 512 0.638E+03-0.865E+03 DMP: 7 -0.118465006617E+03 -0.12468E+03 -0.27201E+03 512 0.474E+03 0.210E+03 DMP: 8 -0.647211195408E+02 0.53744E+02 -0.10427E+04 512 0.236E+04-0.816E+03 DMP: 9 0.177244371813E+02 0.82446E+02 -0.22634E+03 512 0.694E+03-0.723E+03 DMP: 10 -0.733067358245E+02 -0.91031E+02 -0.30965E+03 512 0.659E+03-0.118E+03 DMP: 11 -0.796780957064E+02 -0.63714E+01 -0.60202E+03 512 0.134E+04-0.394E+03 DMP: 12 -0.395837973077E+02 0.40094E+02 -0.40988E+03 512 0.104E+04-0.668E+03 DMP: 13 -0.606254643082E+02 -0.21042E+02 -0.54693E+03 512 0.127E+04-0.522E+03 DMP: 14 -0.104611822373E+03 -0.43986E+02 -0.17595E+03 512 0.387E+03-0.106E+03 DMP: 15 -0.889206575591E+02 0.15691E+02 -0.85992E+03 512 0.188E+04-0.467E+03 DMP: 16 -0.112096567453E+03 -0.23176E+02 -0.22871E+03 512 0.453E+03 0.145E+02 DMP: 17 -0.238790880759E+01 0.10971E+03 -0.23991E+04 512 0.509E+04-0.877E+03 DMP: 18 -0.735099692374E+02 -0.71122E+02 -0.30538E+03 512 0.589E+03 0.664E+02 DMP: 19 0.581194317100E+02 0.13163E+03 -0.26978E+04 512 0.570E+04-0.907E+03 DMP: 20 -0.280587786982E+02 -0.86178E+02 -0.55227E+03 512 0.109E+04 0.358E+02 DMP: 21 0.103025125766E+03 0.13108E+03 -0.28828E+04 512 0.615E+04-0.116E+04 DMP: 22 -0.269098801155E+02 -0.12994E+03 -0.34447E+03 512 0.667E+03 0.659E+02 DMP: 23 0.131452448157E+01 0.28224E+02 -0.16080E+04 512 0.344E+04-0.679E+03 DMP: 24 -0.534882855592E+02 -0.54803E+02 -0.40178E+03 512 0.788E+03 0.480E+02 DMP: 25 0.830713710236E+01 0.61795E+02 -0.17828E+04 512 0.387E+04-0.926E+03 DMP: 26 -0.614620701938E+02 -0.69769E+02 -0.34727E+03 512 0.715E+03-0.611E+02 DMP: 27 -0.453334820130E+01 0.56929E+02 -0.14420E+04 512 0.315E+04-0.801E+03 DMP: 28 -0.736312600249E+02 -0.69098E+02 -0.31866E+03 512 0.641E+03-0.109E+02 DMP: 29 0.554065902408E+01 0.79172E+02 -0.19226E+04 512 0.414E+04-0.893E+03 DMP: 30 -0.683256683042E+02 -0.73866E+02 -0.33522E+03 512 0.665E+03 0.169E+02 DMP: 31 0.395826751397E+02 0.10791E+03 -0.22666E+04 512 0.485E+04-0.951E+03 DMP: 32 -0.395319615012E+02 -0.79115E+02 -0.43601E+03 512 0.865E+03 0.224E+02 DMP: 33 0.585878137777E+02 0.98120E+02 -0.23783E+04 512 0.511E+04-0.106E+04 DMP: 34 -0.359264989002E+02 -0.94514E+02 -0.38434E+03 512 0.772E+03-0.891E+01 DMP: 35 0.373123355115E+02 0.73239E+02 -0.19073E+04 512 0.411E+04-0.885E+03 DMP: 36 -0.372069429408E+02 -0.74519E+02 -0.42892E+03 512 0.867E+03-0.284E+02 DMP: 37 0.374848781488E+02 0.74692E+02 -0.19296E+04 512 0.419E+04-0.100E+04 DMP: 38 -0.372368346638E+02 -0.74722E+02 -0.38545E+03 512 0.803E+03-0.953E+02 DMP: 39 0.188348189437E+02 0.56072E+02 -0.16300E+04 512 0.356E+04-0.899E+03 DMP: 40 -0.500686685678E+02 -0.68903E+02 -0.37375E+03 512 0.765E+03-0.537E+02 DMP: 41 0.260307272011E+02 0.76099E+02 -0.19163E+04 512 0.416E+04-0.983E+03 DMP: 42 -0.490096138251E+02 -0.75040E+02 -0.36762E+03 512 0.750E+03-0.439E+02 DMP: 43 0.395862030043E+02 0.88596E+02 -0.20477E+04 512 0.442E+04-0.985E+03 DMP: 44 -0.433692492494E+02 -0.82955E+02 -0.38991E+03 512 0.779E+03 0.261E+01 DMP: 45 0.503220106633E+02 0.93691E+02 -0.22370E+04 512 0.482E+04-0.103E+04 DMP: 46 -0.352302434657E+02 -0.85552E+02 -0.39567E+03 512 0.795E+03-0.112E+02 DMP: 47 0.523054838500E+02 0.87536E+02 -0.19899E+04 512 0.430E+04-0.974E+03 DMP: 48 -0.358444979636E+02 -0.88150E+02 -0.40337E+03 512 0.817E+03-0.295E+02 DMP: 49 0.374029836019E+02 0.73247E+02 -0.18497E+04 512 0.403E+04-0.980E+03 DMP: 50 -0.399034767713E+02 -0.77306E+02 -0.37452E+03 512 0.768E+03-0.555E+02 DMP: 51 0.197516177083E+02 0.59655E+02 -0.15385E+04 512 0.337E+04-0.894E+03 DMP: 52 -0.512742032329E+02 -0.71026E+02 -0.34744E+03 512 0.713E+03-0.530E+02 DMP: 53 0.210665600043E+01 0.53381E+02 -0.15416E+04 512 0.338E+04-0.898E+03 DMP: 54 -0.599761696859E+02 -0.62083E+02 -0.32274E+03 512 0.658E+03-0.382E+02 DMP: 55 0.103333855692E+02 0.70310E+02 -0.16598E+04 512 0.362E+04-0.913E+03 DMP: 56 -0.628694309570E+02 -0.73203E+02 -0.32724E+03 512 0.652E+03 0.734E+01 DMP: 57 0.276741814438E+02 0.90544E+02 -0.20249E+04 512 0.438E+04-0.986E+03 DMP: 58 -0.518771856859E+02 -0.79551E+02 -0.34973E+03 512 0.690E+03 0.296E+02 DMP: 59 0.398870297894E+02 0.91764E+02 -0.19905E+04 512 0.430E+04-0.966E+03 DMP: 60 -0.438605294875E+02 -0.83748E+02 -0.38274E+03 512 0.758E+03 0.212E+02 21 F= -.43860529E+02 E0= -.43843106E+02 d E =-.382131E+04 |
7楼2012-05-31 10:43:57
8楼2012-06-01 16:38:30
9楼2012-06-18 15:04:43
future_wl
木虫 (著名写手)
- 应助: 87 (初中生)
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- 帖子: 1404
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- 虫号: 950891
- 注册: 2010-01-30
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
10楼2013-03-25 08:53:56