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Çó½ÌÈçºÎÓÃVASPÖÐDFPT¼ÆËã½éµçÕÅÁ¿ºÍ²¨¶ûÓÐЧÖÊÁ¿£¿ÎÒÔÚСľ³æÖвéÕÒÁ˲»ÉÙ£¬´ó¸ÅÊÇ˵¼ÓÉÏLEPSILON=.TRUE. LRPA=.FALSE.,IBRION=8. Ïë¾ßÌåµÃµ½¼ÆËãµÄINCARÊÇʲôÑùµÄ£¬±ÈÈçÆäËü²ÎÊý£¿ ÎÒ¼ÆËãµÄINCARÈçÏ PREC=Accurate ISTART=0 ICHARG=2 EDIFF=1E-07 IBRION=8 ISMEAR=0 SIGMA=0.01 LEPSILON=.TRUE. LRPA=.FALSE. µ«¼ÆËã³öÏÖ Linear response G [H, r] |phi>, progress : Direction: 2 N E dE d eps ncg rms LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog onal to |phi(0)> (-1.004577826574926E-004,-1.575215652360740E-014) LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog onal to |phi(0)> (-1.017791943630497E-004,-1.999962695453661E-014) LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog onal to |phi(0)> (-1.022412330591305E-004,1.295751700380876E-014) LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog onal to |phi(0)> (-1.017043052824462E-004,9.369241493750735E-015) ÕâÑùµÄ´íÎó ÕâÊÇÔõô»ØÊÂÄØ |
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