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liuqun木虫 (小有名气)
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[求助]
VASP寻找过渡态
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| 要用VASP寻找过渡态，但苦于不知道怎么做准备工作，是吧每个有00 01......07个POSCAR文件夹，是在每个文件夹里都有INCAR POTCAR KPOINT,还是只要在7个POSCAR文件夹外有就可以了呢？请仔细的教一下我 |
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fegg7502
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liuqun
14楼2012-04-25 08:32:35
bjmaowei25
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22楼2012-04-27 14:33:15
likai0106
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2楼2012-04-22 08:07:13
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3楼2012-04-22 09:36:58
liuqun
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4楼2012-04-22 16:18:05
gaojunfeng83
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5楼2012-04-22 17:58:21
liuqun
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.log文件里是这样写的 running on 6 nodes each image running on 1 nodes distr: one band on 1 nodes, 1 groups forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory vasp.5.2.2 15Apr09 complex forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (29): file not found, unit 6, file /scratch/lq/h/02/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003619A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 6, file /scratch/lq/h/04/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003619A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 6, file /scratch/lq/h/05/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003619A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 8, file /scratch/lq/h/01/OUTCAR Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BDA7 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003619A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 6, file /scratch/lq/h/03/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003619A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 6, file /scratch/lq/h/06/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003619A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown rank 5 in job 1 c15_58292 caused collective abort of all ranks exit status of rank 5: return code 29 rank 4 in job 1 c15_58292 caused collective abort of all ranks exit status of rank 4: return code 29 rank 3 in job 1 c15_58292 caused collective abort of all ranks exit status of rank 3: return code 29 rank 2 in job 1 c15_58292 caused collective abort of all ranks exit status of rank 2: return code 29 rank 1 in job 1 c15_58292 caused collective abort of all ranks exit status of rank 1: return code 29 INCAR： SYSTEM =opt PREC =Accurate GGA = PE ENCUT =400 ISTART =0;ICHARG =2 ISPIN =1; ISMEAR = 1 SIGMA = 0.01 NSW =200 IBRION =3 ISIF = 2 EDIFF = 1.0e-05 EDIFFG = -1 POTIM = 0.0 IOPT = 3 MAXMOVE = 0.2 TIMESTEP = 0.1 ICHGIN = 0 IMAGES = 6 SPING = -5 NPAR =1 LELF =.TRUE. LCLIMB = .TRUE. |
6楼2012-04-22 20:18:38
ahu1221
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7楼2012-04-22 21:02:59
likai0106
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8楼2012-04-23 08:16:38
mengfc
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9楼2012-04-23 09:31:32
10楼2012-04-23 14:04:29