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   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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[ Last edited by ·ÇÌìÖ®ÒíÀ¶Óð on 2010-3-24 at 16:16 ]
2Â¥2010-03-23 10:10:02
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3Â¥2010-03-24 16:16:12
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lono75

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·ÇÌìÖ®ÒíÀ¶Óð(½ð±Ò+2):¸ÐлÌÖÂÛ¡£¡£ 2010-03-26 14:59
ÓÐÒ»µã²»Ã÷°×
natom 5
xred
ÔõôÓÐ8¸öÔ­×Ó×ø±ê

#Definition of the unit cell
acell 7.3775 7.3775 7.8570   #relax it
rprim
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

#Definition of the atoms
natom 5
typat 1 2 3 3 3
xred
0.0 0.0 0.0
0.5 0.5 0.5
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5

[ Last edited by lono75 on 2010-3-26 at 21:49 ]
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