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ÈçÌâ ÎÒÕ⼸ÌìÔÚ¼ÆËãcineb ÏÂÔØÁËvtstscripts ÓÃnebmake.plÉú³ÉµÄimages½øÐеļÆËã ¶ÔÓÚ¼ÆËãµÄ½á¹ûÎÒʹÓÃvfin.plÏëÊä³ö½á¹û ¿ÉÊÇ×ÜÊÇÊä³ö²»ÁË ×òÌìºÍÅóÓÑÌÖÂÛ ÅóÓÑ˵ÎÒûÓбàÒëvtstcode ÎÒÏëÎÊÕâ¸övtstcodeÒªÈçºÎ±àÒëÄÅ£¿ ÍøÕ¾ÉÏÊÇÕâÑùдµÄ Version 2.04b, Oct. 26, 2011 VTST Code: vtstcode.tar.gz VTST Scripts: vtstscripts.tar.gz NOTE: in v2.04 and later versions, there is an addition modification to main.F which is required for the solid-state NEB. Find and replace: CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, & LATT_CUR%A,LATT_CUR%B,IO%IU6) with CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, & TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6) ÎÒÏëÎÊÎÒ°Ñvtstcode½âѹÁËÒÔºó ΪɶÕÒ²»µ½main.FÕâ¸öÎļþÄÅ£¿ ÓоßÌåµãµÄ±àÒëvtstcodeµÄ½Ì³ÌµÄÍøÒ³Â𣿠![]() Íû°ïÖú THANKS |
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7Â¥2016-03-19 15:10:18
likai0106
½ð³æ (СÓÐÃûÆø)
- 1STÇ¿Ìû: 2
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2Â¥2012-06-27 13:53:30
xiongb123456
ͳæ (СÓÐÃûÆø)
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The code for the NEB, dimer, Lanczos, and dynamical matrix methods, as well as the steepest descent, force-based conjugate gradient, quick-min, lbfgs, bfgs, and fire optimizers are contained in a single package which interfaces to VASP through the chain.F file. To install, download the package vtstcode.tar.gz into your vasp source directory. The file chain.F is replaced, so back up the old version. There are eleven other files in the package, neb.F, dynmat.F, dimer.F, lanczos.F, sd.F, cg.F, qm.F, lbfgs.F, bfgs.F, fire.F, and opt.F. To build the code, the VASP makefile needs to be changed. Find the variable SOURCE, which defines which objects will be built. Replace the line tet.o hamil.o steep.o \ with the lines tet.o hamil.o steep.o dimer.o dynmat.o neb.o lanczos.o instanton.o \ sd.o cg.o qm.o lbfgs.o bfgs.o fire.o opt.o \ The objects dynmat.o, neb.o, dimer.o, lanczos.o, and instanton.o must be in the SOURCE list before chain.o appears. The optimizer objects, sd.o, cg.o, qm.o, lbfgs.o, bfgs.o, and fire.o must appear before the optimizer driver opt.o. Nothing else needs to be done. This code will not change the working of any other part of vasp. This code will only be run if IMAGES is set in the INCAR file, or if ICHAIN is set, to specify which method should be run. ÎÒ¿´µ½ÕâÒ»²½ ×îºóÕâ¶Î»°Ã»¿´¶® The objects dynmat.o, neb.o, dimer.o, lanczos.o, and instanton.o must be in the SOURCE list before chain.o appears. The optimizer objects, sd.o, cg.o, qm.o, lbfgs.o, bfgs.o, and fire.o must appear before the optimizer driver opt.o. Çó½âÊÍ |
3Â¥2012-06-27 14:16:34
likai0106
½ð³æ (СÓÐÃûÆø)
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- ½ð±Ò: 1352.4
- Ìû×Ó: 233
- ÔÚÏß: 68.5Сʱ
- ³æºÅ: 634278
- ×¢²á: 2008-10-23
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xiongb123456: ½ð±Ò+5, ¡ïÓаïÖú 2012-06-28 10:31:33
xiongb123456: ½ð±Ò+5, ¡ïÓаïÖú 2012-06-28 10:31:33
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