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LDA+U ³ö´íÐÅÏ¢ INCAR: PREC = Accurate ENCUT =540.0 EDIFF = 1e-5 IBRION = 2 ISIF = 3 NSW = 100 ISMEAR = -5 ; SIGMA = 0.20 POTIM = 0.100 #No writing charge density and wavefunction LREAL = AUTO LCHARG = .FALSE. LWAVE = .FALSE. #Target Pressure PSTRESS = 0 #Finer optimization EDIFFG = 2e-4 #LSDA+U LDAU = .TRUE. LDAUL = 2 LDAUU = 8.727 LDAUJ = 0 ¼ÆËãZnO²ôÔÓH£¬Êä³öÐÅÏ¢ÓУº Error reading item 'LDAUL' from file INCAR. Error code was IERR= 0 Found N= 1 data items Error reading item 'LDAUU' from file INCAR. Error code was IERR= 0 Found N= 1 data items Error reading item 'LDAUJ' from file INCAR. Error code was IERR= 0 Found N= 1 data items µ«ÊÇ¿ÉÒÔ¼ÌÐøÏòϼÆËã¡£ÇëÎÊÕâÊÇʲôÎÊÌ⣿ [ Last edited by sandwraith on 2010-1-17 at 13:43 ] |
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bingmou
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sandwraith(½ð±Ò+5,VIP+0):¶àл£¬¿´ÊÖ²áʱºòºóÃæÌá¹ýÕâ¸ö£¬ÎÒµ±Ê±Ã»¿´Ã÷°× 1-17 13:03
fegg7502(½ð±Ò+1,VIP+0):thank you very much! 1-17 17:52
sandwraith(½ð±Ò+5,VIP+0):¶àл£¬¿´ÊÖ²áʱºòºóÃæÌá¹ýÕâ¸ö£¬ÎÒµ±Ê±Ã»¿´Ã÷°× 1-17 13:03
fegg7502(½ð±Ò+1,VIP+0):thank you very much! 1-17 17:52
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LDAULÊÇÖ¸¶¨ÒªÔÙÄĸöl¹ìµÀ¼ÓÉÏU£¬¶øÇÒÊǶÔÓ¦ÔªËØµÄ¡£ÄãÏÖÔÚ¾ÍÖ»¸øÒ»¸ö2£¨±íʾd¹ìµÀ£©£¬VASP²»ÖªµÀÄãÒª¼ÓÔÚÄĸöÔªËØÉÏ¡£ËäÈ»OºÍH¶¼Ã»ÓÐd¹ìµÀ£¬µ«ÊÇVASP²¢²»»á×Ô¶¯Ñ°ÕÒ¡£ Èç¹ûÄãµÄPOTCARÊÇZn O HµÄ»°£¬Ó¦¸ÃÕâôд LDAUL = 2 -1 -1 -1±íʾ²»¼ÓU |
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wangyujia
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fegg7502(½ð±Ò+2,VIP+0):thank you very much! 1-17 17:52
fegg7502(½ð±Ò+2,VIP+0):thank you very much! 1-17 17:52
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»¹ÓУ¬ÄãÓÐÈýÖÖÔªËØ£¬Ó¦¸ÃÕâÑùд¡£ LDAU = .TRUE. LDAUL = -1 -1 2 LDAUU = 0 0 8.727 LDAUJ = 0 0 0 ÕâÀï¼Ù¶¨ÔÚPOSCARÖÐZnÅÅÔÚ×îºóһλ¡£ |
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fegg7502(½ð±Ò+1,VIP+0):thank you very much! 1-17 17:52
fegg7502(½ð±Ò+1,VIP+0):thank you very much! 1-17 17:52
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