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lammps ÀïÃæµÄrun 0 command ¾ßÓÐÖØÒªµÄ×÷Ó㺲»·Á¿´ÏÂÃæµÄÀý×Ó£º ********************************************************************************************************************* # TiO2 Rutile variable a loop 4 log vacan.formation.tect.O.$a units metal atom_style charge boundary p p p lattice custom 4.493 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.669& basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 & basis 0.303 0.303 0.0 basis 0.697 0.697 0.0 & basis 0.803 0.197 0.5 basis 0.197 0.803 0.5 region mybox block -4 4 -4 4 -4 4 create_box 2 mybox create_atoms 2 box basis 1 1 basis 2 1 & basis 3 2 basis 4 2 basis 5 2 basis 6 2 # mass after simulation box is defined, before a simulation is run. mass 1 47.867 # Ti mass 2 15.9994 # O set type 1 charge 2.196 # Ti set type 2 charge -1.098 # O # potential pair_style hybrid/overlay table linear 150000 coul/long 11.0 pair_coeff 1 1 table TiO2.pair.table Ti_Ti 11.0 pair_coeff 1 2 table TiO2.pair.table Ti_O 11.0 pair_coeff 2 2 table TiO2.pair.table O_O 11.0 pair_coeff * * coul/long # right kspace_style pppm 1.0e-5 ![]() Sample Text variable E equal pe #variable cE equal $E variable N equal atoms #print "@@@@before minimum! cE=${cE}" neighbor 0.3 bin neigh_modify delay 2 every 1 check yes thermo 1 min_style cg minimize 1.0e-20 1.0e-20 10000 100000 #etol ,ftol, max iterations, max number print "@@@@@ 1. atoms and total potential: $N $E" # output pe after a minimum clear next a #jump in.TiO2 muti_point ******************************************************************************************************************************* in.TiO2 Àý×ÓÊǽøÐÐÁËËÄ´ÎÏàͬµÄ½á¹¹ÓÅ»¯£¬¶Ôͬһ¸ö¹¹ÐÍ£¬µÃµ½µÄÕýÈ·µÄ½á¹ûÓ¦¸ÃÏàͬµÄ£º @@@@@ 1. atoms and total potential: 3072 -40730.760848533624085 @@@@@ 1. atoms and total potential: 3072 -40730.70939078804804 @@@@@ 1. atoms and total potential: 3072 -40730.70939078804804 @@@@@ 1. atoms and total potential: 3072 -40730.70939078804804 µ«¾¹ý²âÊÔ£¬Ö»Óе±ÔÚin.TiO2ÎļþÖУ¬ÔÚÖØÐÂÉèÖù¹Ðͺ󣬽øÐÐÒ»´Î run 0 command Ö®ºó£¬²Å¿ÉÒԵõ½ÏàͬµÄ½á¹û£¬ÈçÉÏ¡£Èç¹ûûÓÐÊéд run 0 command£¬ÔòµÃµ½µÄ½á¹û²»Ïàͬ£¬¸ù¾Ý²»Í¬µÄ»úÆ÷£¬½á¹û²»Í¬¡£ÈçÏ£º @@@@@ 1. atoms and total potential: 3072 -40730.76084853617067 @@@@@ 1. atoms and total potential: 3072 -45348.092323018747265 @@@@@ 1. atoms and total potential: 3072 -42739.32519361760933 @@@@@ 1. atoms and total potential: 3072 -40900.023453094305296 ×Ô¼ºµÄÀí½â£ºrun 0 command ÓÐһЩ³õʼ»¯µÄ×÷Óᣵ±²»ÓÃrun 0 command ʱpe ¿ÉÄÜÊDz»È·¶¨µÄ¡£²»ÖªµÀ´ó¼ÒÊÇÔõôÀí½âµÄ£¿ |
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