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VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. 48 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. 48 POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... 2 reading WAVECAR entering main loop N E dE d eps ncg rms rms(c) Õâ¸öÔõô»ØÊ£¿Ð»Ð»Ö§³Ö |
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2Â¥2009-11-21 12:18:56
TIGERYZZ
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3Â¥2009-11-21 18:55:35
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wangzg9292(½ð±Ò+1,VIP+0):лл»ØÌû 11-21 21:58
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| ÎÒÒÔǰҲÓöµ½¹ýÕâÑùµÄÎÊÌ⣬ÊÇKPOINTSÉèÖÃÎÊÌ⣬¿ÉÒÔÊÔÏÂÉèÖÃżÊý¿´¿´£¬ |
4Â¥2009-11-21 21:45:07
wangzg9292
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5Â¥2009-11-21 21:58:32
fanchen021
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wangzg9292(½ð±Ò+1,VIP+0):¾ßÌå˵˵ߣ¡Ð»Ð» 11-22 09:45
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6Â¥2009-11-21 22:02:29
wangzg9292
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fegg7502(½ð±Ò+1,VIP+0):¹ÄÀø½»Á÷2 11-23 01:46
fegg7502(½ð±Ò+1,VIP+0):¹ÄÀø½»Á÷2 11-23 01:46
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KPOINTS Automatic generation 0 Monhkorst-Pack 7 7 7 0 0 0 INCAR # start parameters ISTART = 0 ICHARG = 2 #Electroic Relaxation ENCUT = 480 PREC = Accurate EDIFF = 1.0E-6 EDIFFG=-1E-3 LREAL=.FALSE. #Ionic relaxation NSW=200 IBRION=2 ISIF=2 ISMEAR=0 SIGMA=0.05 IALGO=48 # MD flags POTIM=0.2 #Write flags LWAVE=.FALSE. LCHARG=.FALSE. лл´ó¼ÒÌÖÂÛ |
7Â¥2009-11-22 09:42:21
wangzg9292
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8Â¥2009-11-22 09:43:30
wangzg9292
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9Â¥2009-11-22 09:44:51
×ÓÐéÎÚÓÐ5388
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fegg7502(½ð±Ò+1,VIP+0):¹ÄÀø½»Á÷2 11-23 01:46
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fegg7502(½ð±Ò+1,VIP+0):¹ÄÀø½»Á÷2 11-23 01:46
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