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yq2240711

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[ÇóÖú] LDA+UËã·¨ÖÐΨ¶ÀLDAUTYPE = 4Ëã²»ÁË,ɶԭÒò?

±¾ÈËÒ²¸Õ¿ªÊ¼Ê¹ÓÃLDA+UµÄËã·¨,×î½üÅöµ½Ò»ÎÊÌâ,¾ÍÊÇLDAUTYPE = 1|2|4ÖÐ,Ö»ÓÐ1ºÍ2¿ÉÒÔËã,Ñ¡4ʱËã²»ÁË,¶øÎÒÐèҪѡ4ÓëÒÔÓеĽá¹û½øÐбȽÏ. µ±È»ÎÒÖ»µ÷¸Ä±äÁËÕâ¸ö²ÎÊý,ÆäËüËùÓвÎÊý¶¼Î´±ä. Õâ¸öÎÊÌâ³öÏÖͬʱ³öÏÖÔÚÎÒËùÓõļ¯ÈºµÄ4.6°æºÍ5.2°æÒÔ¼°ÎÒµ¥»ú4.6°æÉÏ. ËùÒÔÕâÓ¦¸Ã¸úVASPµÄ±àÒëûÓйØÏµ°É

ÎÒ½«INCARÌùÓÚÏÂ:
SYSTEM= BTO
ISTART = 0
ICHARGE = 2
ENCUT= 400
LDAU=T
LDAUTYPE=4
LDAUL=-1 2 -1
LDAUU=0 5.0 0
LDAUJ=0 0.64 0
#ISIF =4
ISMEAR= -5
SIGMA= 0.05
EDIFF= 1E-06
#EDIFFG= -0.003
#IBRION = 2; POTIM=0.2
#NSW = 250
PREC=H
LWAVE = F
LCHARG = F

µ±È¡LDAUTYPE=4ʱ,ҲûÓÐÌáʾʲô´íÎó,¾ÍÊDz»ÍùÏÂËã,ÏÔʾÈçÏÂ
vasp.4.6.9 24Apr03 complex
POSCAR found :  3 types and    5 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
entering main loop
       N       E                     dE             d eps       ncg     rms
     rms(c)
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC        Routine            Line        Source
vasp               08176416  Unknown               Unknown  Unknown
vasp               081E4F21  Unknown               Unknown  Unknown
vasp               08065425  Unknown               Unknown  Unknown
vasp               0804BB92  Unknown               Unknown  Unknown
libc.so.6          42015574  Unknown               Unknown  Unknown
vasp               0804BAC1  Unknown               Unknown  Unknown

ÈÃÎÒÄÉÃÆµÄÊÇΪʲôÁíÍâÁ½ÖÖ·½·¨¿ÉÒÔËã,Ψ¶À4²»¿ÉÒÔËãÄØ?Çó´óϺָ½Ì

[ Last edited by yq2240711 on 2011-5-31 at 09:49 ]
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yq2240711

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zhang668(½ð±Ò+1): ¶àл½»Á÷ 2011-05-31 22:19:57
ÒýÓûØÌû:
Originally posted by liuhuimeiwoo at 2011-05-31 10:27:25:
ËäȻûÓÐÊÔ¹ýLDAUTYPE = 4 µ«ÊÇÄãµÄISPINÄØ

ºÃÏñ4ÊDz»¿¼ÂÇ×ÔÐýµÄ,ÁíÍâÁ½ÖÖÇé¿ö²ÅÊǼÓ×ÔÐýµÄ
5Â¥2011-05-31 20:37:12
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liuhuimeiwoo

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ºØÒÇ(½ð±Ò+1): ллÄãµÄÈÈÐİïÖú 2011-05-31 22:25:18
ËäȻûÓÐÊÔ¹ýLDAUTYPE = 4 µ«ÊÇÄãµÄISPINÄØ
paperÎÒÒªºÃ¶àºÃµÄµÄpaper
2Â¥2011-05-31 10:27:25
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physiclin

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ºØÒÇ(½ð±Ò+1): лл²ÎÓë 2011-05-31 22:25:31
ÒýÓûØÌû:
Originally posted by yq2240711 at 2011-05-31 09:45:29:
±¾ÈËÒ²¸Õ¿ªÊ¼Ê¹ÓÃLDA+UµÄËã·¨,×î½üÅöµ½Ò»ÎÊÌâ,¾ÍÊÇLDAUTYPE = 1|2|4ÖÐ,Ö»ÓÐ1ºÍ2¿ÉÒÔËã,Ñ¡4ʱËã²»ÁË,¶øÎÒÐèҪѡ4ÓëÒÔÓеĽá¹û½øÐбȽÏ. µ±È»ÎÒÖ»µ÷¸Ä±äÁËÕâ¸ö²ÎÊý,ÆäËüËùÓвÎÊý¶¼Î´±ä. Õâ¸öÎÊÌâ³öÏÖͬʱ³öÏÖÔÚÎÒËù ...

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3Â¥2011-05-31 10:37:20
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yq2240711

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by physiclin at 2011-05-31 10:37:20:
ÄãÕâ¸öËãµÄÊǾ²Ì¬¼ÆËãÂð »¹ÊÇ£¿

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