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ÓÃabinitÓÅ»¯½á¹¹Ö®ºó Ô×ÓλÖñäµÃÔÓÂÒÎÞÕ£¬ÎÒʹÓÃhttp://www.crystallography.net/µÃµ½µÄcif£¬ÓÃcell2abinitÀ´µÃµ½abinitµÄ½á¹¹ÊäÈëÐÅÏ¢µÄ ÎÒµÄÊäÈëÎļþ£¬´ó¼Ò°ïÎÒ¿´¿´ÓÐʲôÎÊÌ⣬ÎÒÔÀ´ÊÇÓÃÔ°ü×öµÄ Ò²ÊÇÔÓÂÒÎÞÕ£¬ÏÖÔÚ»»³Éµ¥°ü ²¢ÇÒ¼ÓÁËspgroup»¹ÊÇÕâÑù£º optcell 2 ionmov 3 dilatmx 1.2 #Gives the maximal permitted scaling of the lattice parameters when the cell shape and dimension is varied tolmxf 1.0d-8 #TOLerance on the MaXimal Force toldfe 1.0d-9 # Tolerance on the difference of total energy ntime 200 kptopt 1 #nband 30 ecut 24 ecutsm 0.5 #Definition of the k-point grid nstep 100 ngkpt 10 10 5 nshiftk 1 shiftk 0.5 0.5 0.5 prtcif 1 prtgeo 0 # Definition of the unit cell #The length of the primitive vectors # 1 Bohr=0.5291772108 Angstroms #acell 5.585000 5.585000 2.908000 Angstroms acell 10.990647 10.990647 21.108241 rprim 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 #Definition of the atom types # 8 kind of atoms # ['S', 'Ag', 'In'] ntypat 3 znucl 16 47 49 #Definition of tha atoms natom 16 typat 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 xred 0.25 0.25 0.125 -0.25 -0.25 0.125 0.25 0.25 0.625 0.25 -0.25 -0.125 0.75 0.25 0.375 -0.25 0.25 -0.125 0.25 0.75 0.375 0.75 -0.25 0.625 0.0 0.0 0.0 0.5 0.5 0.5 0.5 0.0 0.75 1.0 0.5 1.25 0.0 0.0 0.5 0.5 0.5 1.0 0.5 0.0 0.25 1.0 0.5 0.75 spgroup 122 chkprim 0 |
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