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ifgovh

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] vaspÔËÐб¨´í ÒÑÓÐ3È˲ÎÓë

¸÷λ´óÏÀ ÎÒ°²×°¸÷Öֽ̳Ì×°ÁËVASP£¬°ÑËĸöÊäÈëÎļþ·ÅÔÚÒ»¸öÎļþ¼ÐÄÚ£¬ÔÙ°Ñvasp¸´ÖƵ½Õâ¸öÎļþ¼ÐÖС£
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[wangch@fat01 vasp.5.2]$ mpirun -np 16 vasp
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
problem with execution of vasp  on  fat01:  [Errno 2] No such file or directory
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ifgovh

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by Jiansh at 2014-09-25 12:23:53
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ÊäÈëwhich vasp
[wangch@fat01 vasp.5.2]$ which vasp
/usr/bin/which: no vasp in (/opt/intel/composer_xe_2011_sp1.10.319/bin/intel64:/usr/local/maui/bin:/usr/lib64/qt-3.3/bin:/usr/kerberos/sbin:/usr/kerberos/bin:/usr/local/bin:/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/sbin:/opt/bin:/opt/intel/composer_xe_2011_sp1.10.319/mpirt/bin/intel64:/home/wangch/bin)

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6Â¥2014-09-25 18:38:39
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shuyuan8239

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
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liliangfang: ½ð±Ò+1, лл½»Á÷ 2014-09-29 07:45:27
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2Â¥2014-09-25 08:45:48
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ifgovh

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by shuyuan8239 at 2014-09-25 08:45:48
ÔÚÂÛ̳ÖÐѯÎÊÀàËÆµÄÎÊÌâºÜ¶à£¬¸÷²»Ïàͬ¡£
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incar
system= Clean relaxation calculation
#Startparameter for this run
ISTART=0
ICHARG=2
ISPIN=2
PREC=Medium
ENCUT= 450
GGA= PE
ALGO=FAST

#Electronic relaxation
NELM=400; NELMIN=10;
NELMDL=8
WEIMIN=0
LREAL=AUTO
EDIFF=0.1E-3
ISMEAR=0; SIGMA=0.02

LMAXMIX=4

AMIX     = 0.2
BMIX     = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001

#Ionic relaxation
EDIFFG=-0.02
NSW=500
IBRION=2
ISIF=3
ISYM=0
POTIM=0.3

#Write flag
LWAVE=.F.
LCHARG=.F.


kpoint
con0.0
0
Gamma point shift
4 4 4
0 0 0

poscar
Si
1.0
        5.4306998253         0.0000000000         0.0000000000
        0.0000000000         5.4306998253         0.0000000000
        0.0000000000         0.0000000000         5.4306998253
   Si
    8
Cartesian
     0.000000000         0.000000000         0.000000000
     0.000000000         2.715349913         2.715349913
     2.715349913         2.715349913         0.000000000
     2.715349913         0.000000000         2.715349913
     4.073024869         1.357674956         4.073024869
     1.357674956         1.357674956         1.357674956
     1.357674956         4.073024869         4.073024869
     4.073024869         4.073024869         1.357674956


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3Â¥2014-09-25 12:02:21
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Jiansh

гæ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
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liliangfang: ½ð±Ò+1, лл½»Á÷ 2014-09-29 07:45:37
Â¥Ö÷ºÜ¿ÉÄÜû±àÒë³É¹¦....
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4Â¥2014-09-25 12:23:53
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