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bluegirlll銅蟲 (小有名氣)
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[交流]
【求助】WIEN2k計(jì)算UO2 已有9人參與
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WIEN2k計(jì)算UO2 我用WIEN2k計(jì)算UO2,就想把體積改小計(jì)算,可是計(jì)算到晶格常數(shù)為4.200000059981時(shí),做完自洽會(huì)出現(xiàn)lapw2錯(cuò)誤的結(jié)果,怎么辦? [ Last edited by yjcmwgk on 2010-6-28 at 21:39 ] |
榮譽(yù)版主 (著名寫手)

木蟲 (正式寫手)
銅蟲 (小有名氣)
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初始化都做好了,計(jì)算結(jié)果顯示 LAPW0 END LAPW1 END L2main - QTL-B Error > stop error dstart.def dstart.error kgen.def lapw0.def lapw0.error lapw1.def lapw1.error lapw2.def lapw2.error dstart.def文件: 6,'UO23.outputd','unknown','formatted',0 13,'UO23.in0_std','unknown', 'formatted',0 14,'UO23.in0','old', 'formatted',0 15,'UO23.in2c', 'old', 'formatted',0 17,'UO23.in1c', 'old', 'formatted',0 16,'UO23.test', 'unknown','formatted',0 20,'UO23.struct', 'old', 'formatted',0 81,'UO23.rsp', 'old', 'formatted',0 51,'UO23.clmsum', 'unknown','formatted',0 dstart.error 文件:沒有內(nèi)容 lapw0.def 文件沒有內(nèi)容 lapw0.error:文件沒有內(nèi)容 lapw1.def 文件: 4,'UO23.klist', 'unknown','formatted',0 5,'UO23.in1c', 'old', 'formatted',0 6,'UO23.output1','unknown','formatted',0 10,'./UO23.vector', 'unknown','unformatted',9000 11,'UO23.energy', 'unknown','formatted',0 18,'UO23.vsp', 'old', 'formatted',0 19,'UO23.vns', 'unknown','formatted',0 20,'UO23.struct', 'old', 'formatted',0 21,'UO23.scf1', 'unknown','formatted',0 55,'UO23.vec', 'unknown','formatted',0 71,'UO23.nsh', 'unknown','formatted',0 200,'./UO23.storeHinv', 'replace','unformatted',9000 lapw1.error 文件:沒有內(nèi)容 lapw2.def 文件 2,'UO23.nsh', 'unknown','formatted',0 3,'UO23.in1c', 'unknown','formatted',0 4,'UO23.inso', 'unknown','formatted',0 5,'UO23.in2c', 'old', 'formatted',0 6,'UO23.output2','unknown','formatted',0 7,'UO23.vorb','unknown','formatted',0 8,'UO23.clmval','unknown','formatted',0 10,'./UO23.vector', 'unknown','unformatted',9000 11,'UO23.weight', 'unknown','formatted',0 13,'UO23.recprlist', 'unknown','unformatted',9000 14,'UO23.kgen', 'unknown','formatted',0 15,'UO23.tmp', 'unknown','unformatted',0 16,'UO23.qtl', 'unknown','formatted',0 17,'UO23.weightaver','unknown','formatted',0 18,'UO23.vsp', 'old', 'formatted',0 19,'UO23.vns', 'unknown','formatted',0 20,'UO23.struct', 'old', 'formatted',0 21,'UO23.scf2', 'unknown','formatted',0 22,'UO23.rotlm', 'unknown', 'formatted',0 23,'UO23.radwf', 'unknown', 'formatted',0 24,'UO23.almblm', 'unknown', 'formatted',0 26,'UO23.weigh', 'unknown','unformatted',0 27,'UO23.weighdn', 'unknown','unformatted',0 29,'UO23.energydn','unknown','formatted',0 30,'UO23.energy', 'unknown','formatted',0 lapw2.error 文件: 'l2main' - QTL-B.GT.15., Ghostbands, check scf files 就上述這些,我不知道是怎么了,估計(jì)是晶格常數(shù)太小了,導(dǎo)致結(jié)構(gòu)不合理。 還需要其他文件嗎? UO2.struct F LATTICE,NONEQUIV.ATOMS: 2216_F-43m MODE OF CALC=RELA unit=ang 7.936853 7.936853 7.936853 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 U NPT= 781 R0=0.00000500 RMT= 2.2600 Z: 92.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 2 O NPT= 781 R0=0.00010000 RMT= 1.1200 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 24 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 2 0 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 3 0 0 1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 4 0 1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 5 0 0 1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 6 "UO23.struct" 113L, 2510C |
木蟲 (正式寫手)
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在wien2k的主頁(yè)上有FAQ板塊,針對(duì)QTL-B的錯(cuò)誤有一些解決辦法,可以參考一下。 http://www.wien2k.at/reg_user/faq/qtlb.html |
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