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[ÇóÖú] AgÌåÄÚ×övc-relax³ö´í£¬²»ÖªÔõÑù¸Ä²ÎÊý£¿

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&control
   calculation='vc-relax'
    restart_mode='from_scratch',
    pseudo_dir = '/',
    outdir='/',
    prefix='Ag'
/
&system
   ibrav= 2, celldm(1) =7.7290
    nat=1, ntyp=1,
    ecutwfc =45
    occupations='smearing', smearing='methfessel-paxton', degauss=0.04
/
&electrons
  mixing_beta = 0.4
   mixing_ndim =12
   conv_thr =  1.0d-8
diagonalization ='cg'
/
&ions
   upscale=10
/
&CELL
   cell_dynamics = 'bfgs' ,
   press = 0.00 ,
cell_dofree='xyz',
/
ATOMIC_SPECIES
Ag  107.9 Ag.rel-pbe.newUPF
ATOMIC_POSITIONS  
Ag       0.00000000  0.00000000   0.00000000
K_POINTS (automatic)
8 8 8 0 0 0

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CELL_PARAMETERS (alat=  7.72900000)
  -0.507305951   0.003652975   0.496347025
  -0.003652975   0.507305951   0.496347025
  -0.503652975   0.503652975  -0.007305951

ATOMIC_POSITIONS (alat)
Ag       0.000000000   0.000000000   0.000000000



%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from checkallsym : error #         2
     not orthogonal operation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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ÒýÓûØÌû:
BEWARE: if axis are not orthogonal, some of these options do not work ( symmetry is broken). If you are not happy with them, edit subroutine init_dofree in file Module/cell_base.f90

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chuanghua304

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sunyang1988: ½ð±Ò+2, лл°ïÖú 2013-07-04 10:06:46
sunyang1988: Ó¦ÖúÖ¸Êý+1 2013-07-04 10:07:05
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CELL_PARAMETERS {alat}
  -0.507305951   0.003652975   0.496347025
  -0.003652975   0.507305951   0.496347025
  -0.503652975   0.503652975  -0.007305951

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souledge

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