[Pw_forum] problem of q2r.in

Xiang-Feng Zhou zxf888 at 163.com
Wed Dec 16 15:57:06 CET 2009


Dear Members,

I felt sorry to ask the problem again because it seems there is a hint in the archive of the forum. I am testing electron phonon interaction (EPI) by using espresso-4.1 now. I succeeded in reproducing the results of example 07. However, I am failed in applying it to other systems due to the errors message coming from “q2r.x.” 

 

forrtl: severe (59): list-directed I/O syntax error, unit 51, file /home/zxf/work-pwscf/restart-bc5/a2Fq2r.51

Image              PC                Routine            Line        Source             

q2r.x              00000000009BB67E  Unknown               Unknown  Unknown

q2r.x              00000000009BA87E  Unknown               Unknown  Unknown

q2r.x              000000000097FBFE  Unknown               Unknown  Unknown

q2r.x              000000000092A15D  Unknown               Unknown  Unknown

q2r.x              0000000000929A4A  Unknown               Unknown  Unknown

q2r.x              0000000000950B01  Unknown               Unknown  Unknown

q2r.x              000000000094F7CD  Unknown               Unknown  Unknown

q2r.x              000000000040E6CF  Unknown               Unknown  Unknown

q2r.x              0000000000409C0D  Unknown               Unknown  Unknown

q2r.x              00000000004075C2  Unknown               Unknown  Unknown

libc.so.6           000000324CA1D974  Unknown               Unknown  Unknown

q2r.x              00000000004074E9  Unknown               Unknown  Unknown

 

Considering the success of example07 in comparison to the failure of my test, I guess whether the failure come from the format of my input or other reasons? The corresponding files are as follows (bc.scf.fit.in, bc.scf.in, and bc.elph.in run smoothly, q2r.in failed):

 Any suggestions are greatly appreciated. Thanks in advance.

 Best regards,

Xiang-Feng Zhou

School of Physics, NankaiUniversity

Tianjin, China

 

bc.scf.fit.in

&control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='bc',
    pseudo_dir = '/home/zxf/pseudo_pwscf/',
    outdir='/home/zxf/temp/'
 /
 &system
                           ibrav = 4,
                           A = 2.50224,
                           B = 2.50224,
                           C = 6.27537,
                       cosAB = 0.0,
                       cosAC = 0.0,
                       cosBC = -0.5,
                         nat = 6,
                        ntyp = 2,
                     ecutwfc = 65.0 ,
    occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
    la2F = .true.,
 /
 &electrons
    conv_thr =  1.0d-12
    mixing_beta = 0.7
 /
ATOMIC_SPECIES 
    B   10.81100  B.pz-vbc.UPF
    C   12.01099  C.pz-vbc.UPF 
ATOMIC_POSITIONS {crystal}
B        0.000000000   0.000000000   0.007174590    
C        0.000000000   0.000000000   0.259639975    
C        0.333333333   0.666666667   0.338266995   
C        0.333333333   0.666666667   0.581696984    
C        0.666666667   0.333333333   0.664374798   
C        0.666666667   0.333333333   0.899914618   
K_POINTS {automatic}
 16 16 16  0 0 0
 

                         bc.scf.in

&control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='bc',
    pseudo_dir = '/home/zxf/pseudo_pwscf/',
    outdir='/home/zxf/temp/'
 /
 &system
                           ibrav = 4,
                           A = 2.50224,
                           B = 2.50224,
                           C = 6.27537,
                       cosAB = 0.0,
                       cosAC = 0.0,
                       cosBC = -0.5,
                         nat = 6,
                        ntyp = 2,
                     ecutwfc = 65.0 ,
           occupations='smearing', smearing='methfessel-paxton', degauss=0.05
 /
 &electrons
    conv_thr =  1.0d-12
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 B   10.81100  B.pz-vbc.UPF
 C   12.01099  C.pz-vbc.UPF 
ATOMIC_POSITIONS {crystal}
B        0.000000000   0.000000000   0.007174590    
C        0.000000000   0.000000000   0.259639975    
C        0.333333333   0.666666667   0.338266995   
C        0.333333333   0.666666667   0.581696984    
C        0.666666667   0.333333333   0.664374798   
C        0.666666667   0.333333333   0.899914618   
K_POINTS {automatic}
 8 8 8  0 0 0

 

                        bc.elph.in 

Electron-phonon coefficients for Al
 &inputph
  tr2_ph=1.0d-10,
  prefix='bc',
  fildvscf='bcdv',
  amass(1)=10.81100,
  amass(2)=12.01099,
  outdir='/home/zxf/temp/',
  fildyn='bc.dyn',
  elph=.true.,
  trans=.true.,
  ldisp=.true.
  nq1=4, nq2=4, nq3=4
 /
                          q2r.in

&input
  zasr='simple',  fildyn='bc.dyn', flfrc='bc444.fc', la2F=.true.
 /
 

                            matdyn.in.freq

&input

    asr='simple',  

    amass(1)=10.81100,

    amass(2)=12.01099,

    flfrc='bc5444.fc', 

    flfrq='bc5444.freq', 

    la2F=.true., 

    dos=.false.

 /

76

  0.000000  0.000000  0.000000  0 

  0.000000  0.000000  0.100000  0 

  0.000000  0.000000  0.200000  0 

  0.000000  0.000000  0.300000  0 

  0.000000  0.000000  0.400000  0 

  0.000000  0.000000  0.500000  0 

  -0.018519  0.037037  0.500000  0 

  -0.037037  0.074074  0.500000  0 

  -0.055556  0.111111  0.500000  0 

  -0.074074  0.148148  0.500000  0 

  -0.092593  0.185185  0.500000  0 

  -0.111111  0.222222  0.500000  0 

  -0.129630  0.259259  0.500000  0 

  -0.148148  0.296296  0.500000  0 

  -0.166667  0.333333  0.500000  0 

  -0.185185  0.370370  0.500000  0 

  -0.203704  0.407407  0.500000  0 

  -0.222222  0.444444  0.500000  0 

  -0.240741  0.481481  0.500000  0 

  -0.259259  0.518519  0.500000  0 

  -0.277778  0.555556  0.500000  0 

  -0.296296  0.592593  0.500000  0 

  -0.314815  0.629630  0.500000  0 

  -0.333333  0.666667  0.500000  0 

  -0.333333  0.666667  0.400000  0 

  -0.333333  0.666667  0.300000  0 

  -0.333333  0.666667  0.200000  0 

  -0.333333  0.666667  0.100000  0 

  -0.333333  0.666667  0.000000  0 

  -0.314815  0.629630  0.000000  0 

  -0.296296  0.592593  0.000000  0 

  -0.277778  0.555556  0.000000  0 

  -0.259259  0.518519  0.000000  0 

  -0.240741  0.481481  0.000000  0 

  -0.222222  0.444444  0.000000  0 

  -0.203704  0.407407  0.000000  0 

  -0.185185  0.370370  0.000000  0 

  -0.166667  0.333333  0.000000  0 

  -0.148148  0.296296  0.000000  0 

  -0.129630  0.259259  0.000000  0 

  -0.111111  0.222222  0.000000  0 

  -0.092593  0.185185  0.000000  0 

  -0.074074  0.148148  0.000000  0 

  -0.055556  0.111111  0.000000  0 

  -0.037037  0.074074  0.000000  0 

  -0.018519  0.037037  0.000000  0 

  0.000000  0.000000  0.000000  0 

  0.000000  0.033333  0.000000  0 

  0.000000  0.066667  0.000000  0 

  0.000000  0.100000  0.000000  0 

  0.000000  0.133333  0.000000  0 

  0.000000  0.166667  0.000000  0 

  0.000000  0.200000  0.000000  0 

  0.000000  0.233333  0.000000  0 

  0.000000  0.266667  0.000000  0 

  0.000000  0.300000  0.000000  0 

  0.000000  0.333333  0.000000  0 

  0.000000  0.366667  0.000000  0 

  0.000000  0.400000  0.000000  0 

  0.000000  0.433333  0.000000  0 

  0.000000  0.466667  0.000000  0 

  0.000000  0.500000  0.000000  0 

  0.000000  0.500000  0.100000  0 

  0.000000  0.500000  0.200000  0 

  0.000000  0.500000  0.300000  0 

  0.000000  0.500000  0.400000  0 

  0.000000  0.500000  0.500000  0 

  -0.037037  0.518519  0.500000  0 

  -0.074074  0.537037  0.500000  0 

  -0.111111  0.555556  0.500000  0 

  -0.148148  0.574074  0.500000  0 

  -0.185185  0.592593  0.500000  0 

  -0.222222  0.611111  0.500000  0 

  -0.259259  0.629630  0.500000  0 

  -0.296296  0.648148  0.500000  0 

  -0.333333  0.666667  0.500000  0
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