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sunyang1988: ½ð±Ò+1, лл½»Á÷ 2013-07-18 14:17:01
Pinkman: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2013-07-18 15:17:21
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&control
   calculation = 'vc-relax' ,
   prefix = 'Si_Doping_Al' ,
   outdir = './temp/' ,
   pseudo_dir = './' ,
   forc_conv_thr = 1.0d-6 ,
   disk_io = 'none' ,
/
&system
   ibrav = 2 ,
   celldm(1) = 20.525069852 ,
   nat = 16 ,
   ntyp = 2 ,
   occupations = 'fixed' ,
   ecutwfc = 50 ,
   ecutrho = 600 ,
/
&electrons
   diagonalization = 'david' ,
   mixing_beta = 0.5 ,
   mixing_mode = 'local-TF' ,
/
&ions
   ion_dynamics = 'bfgs' ,
/
&cell
   cell_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
  Si  28.0855  Si.pbe-n-kjpaw_psl.0.1.UPF
  Al  26.9815  Al.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
  Si  0.000  0.000  0.000
  Si  0.500  0.000  0.000
  Si  0.000  0.500  0.000
  Si  0.000  0.000  0.500
  Si  0.125  0.125  0.125
  Si  0.625  0.125  0.125
  Si  0.125  0.625  0.125
  Si  0.125  0.125  0.625
  Si  0.125  0.625  0.625
  Si  0.625  0.125  0.625
  Si  0.625  0.625  0.125
  Si  0.625  0.625  0.625
  Si  0.000  0.500  0.500
  Si  0.500  0.000  0.500
  Si  0.500  0.500  0.000
  Al  0.500  0.500  0.500
K_POINTS automatic
  7  7  7   0  0  0

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2Â¥: Originally posted by DFPT at 2013-07-18 09:23:26
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Pinkman

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ÒýÓûØÌû:
2Â¥: Originally posted by DFPT at 2013-07-18 09:23:26
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====
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   EXIT CODE: 139
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=====================================================================================
APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11)
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DFPT

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by Pinkman at 2013-07-18 17:11:32
====
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   EXIT CODE: 139
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
============================== ...

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5Â¥2013-07-18 20:48:52
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5Â¥: Originally posted by DFPT at 2013-07-18 20:48:52
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