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#! /bin/sh
#
# SCF at dense k-mesh, good enough for electronic DOS
#
cat > al.scf.fit.in <<!
&control
    calculation='vc-relax',
    restart_mode='from_scratch',
    prefix='al',
    pseudo_dir = './ps',
    outdir='./tmp',
    wf_collect =.true.,
    etot_conv_thr = 1.0d-6 ,
    forc_conv_thr = 1.0d-4 ,
    tstress = .true. ,
    tprnfor = .true. ,
    nstep = 200 ,
/
&system
     ibrav=14,
     a=3.169,b=3.169,c=3.169,
     cosab=0,cosac=0,cosbc=0,
     nat= 8, ntyp= 2,
    ecutwfc =100.0,
    ecutrho = 800,
    occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
    la2F=.true.,
/
&electrons
    diagonalization='david',
    conv_thr =  1.0d-14,
    mixing_beta = 0.7,
        mixing_ndim = 10,
    diagonalization='david',
/
&IONS
    ion_dynamics='bfgs',
    ion_positions = 'from_input',
    pot_extrapolation = "second_order",
    wfc_extrapolation = "second_order",
/
&cell
                cell_dynamics = 'bfgs' ,
                cell_dofree = 'all' ,
                press = 250,
                cell_factor = 5.0,
/            
ATOMIC_SPECIES                                       
  H  1.008   H.pz-vbc.UPF                             
  Al 26.982  Al.pz-vbc.UPF                             
ATOMIC_POSITIONS {crystal}                           
  H   0.25   0.00   0.50
  H  -0.25  -0.00   0.50
  H   0.50   0.25  -0.00
  H   0.50  -0.25   0.00
  H   0.00   0.50   0.25
  H   0.00   0.50  -0.25
Al   0.00   0.00   0.00
Al   0.50   0.50   0.50
K_POINTS {automatic}
16 16 16  0 0 0
!
mpirun -np 12 pw.x<al.scf.fit.in > 25.out

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weiyongkai

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2Â¥: Originally posted by DFPT at 2013-05-10 17:15:09
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weiyongkai: ½ð±Ò+10, ¡ïÓаïÖú 2013-05-13 09:15:05
ÓÐûÓл»ËãVASPÓëQEµÄѹǿµ¥Î»µÄ²»Í¬?
010-8393-9164
2Â¥2013-05-10 17:15:09
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weiyongkai: ½ð±Ò+10, ¡ïÓаïÖú 2013-05-13 09:16:37
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3Â¥2013-05-12 10:36:53
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weiyongkai

ľ³æ (Ö°Òµ×÷¼Ò)

ÒýÓûØÌû:
3Â¥: Originally posted by huazhorg at 2013-05-12 10:36:53
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