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ÒÔÏÂΪÊäÈëÎļþ£º ndtset 2 # Set 1 : ionmov1 2 ntime1 5 tolmxf1 5.0d-5 natfix1 8 iatfix1 1 1 2 3 3 3 3 3 # Set 2 : dilatmx2 1.5 getxred2 -1 getwfk2 -1 ionmov2 2 ntime2 10 optcell2 2 tolmxf2 5.0d-5 strfact2 100 strprecon 0.1 natfix2 8 iatfix2 1 1 2 3 3 3 3 3 #Common input data acell 11.1275 22.2447 15.5455 ££Bhorµ¥Î» angdeg 90 90 90 spgroup 55 ntypat 3 znucl 82 40 8 natom 8 typat 1 1 2 3 3 3 3 3 xred 0.7085 0.1300 0.0000 0.7117 0.1246 0.5000 0.2423 0.1242 0.2536 0.2912 0.1009 0.0000 0.2761 0.1585 0.5000 0.0284 0.2606 0.2207 0.5000 0.0000 0.3022 0.0000 0.0000 0.2822 nband 25 ecut 8.0 ecutsm 0.5 kptopt 1 ngkpt 4 4 4 nshiftk 1 shiftk 0.5 0.5 0.5 diemac 3.0 iscf 5 nstep 60 tolvrs 1.0d-14 Õ⼸Ìì½øÐÐÁË´ÖdzµÄ³¢ÊԺͷ´Ë¼£¬µ«ÔËÐл¹ÊdzöÏÖÁËÎÊÌ⣺ Ê×ÏÈÊÇÈí¼þÃ²ËÆ²»Ê¶±ðÎÒÊäÈëµÄ²ÎÊý£¬acell£¬angdeg£¬xredÈýÕßÓ¦¸Ã¿ÉÒÔÈ·¶¨¿Õ¼äȺÁ˰ɣ¿ÎÒÏëÓ¦¸ÃÊä³öµÄÊÇpbam£¬µ«ÊÇoutputÖУº DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic) ÁíÍâÊä³öÎļþ»¹ÓÐwarning£º ntime= 5 was not enough Broyd/MD steps to converge gradients: max grad (force/stress) = 2.9312E-02 > tolmxf= 5.0000E-05 ha/bohr (free atoms) nstep= 60 was not enough SCF cycles to converge; potential residual= 4.822E-10 exceeds tolvrs= 1.000E-14 ntime= 10 was not enough Broyd/MD steps to converge gradients: max grad (force/stress) = 5.9921E-02 > tolmxf= 5.0000E-05 ha/bohr (free atoms) ²»ÖªµÀÔÚÕâÖÖÇé¿öÏÂÊÇÓ¦¸ÃÔö¼Óntime£¬nstep»¹ÊǽµµÍtolvrs¸útolmxfÄØ ?Çó½ÌÁË¡£¡£¡£ [ Last edited by ·ÇÌìÖ®ÒíÀ¶Óð on 2010-3-29 at 22:19 ] |
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