[Pw_forum] (no subject)

XiaoSong Du dxs571 at mail.ustc.edu.cn
Tue Aug 30 10:15:03 CEST 2005


Recently, I have a problem running the tests in pwscf. To test the phonon
frequency in Gamma of Si, I get the following wrong message

Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to
be fixed.

     Program PHONON    v.1.3.0  starts ...
     Today is 15Aug2003 at 11:30:45 

     Ultrasoft (Vanderbilt) Pseudopotentials
  
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_readin : error #       146
     reading inputph namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ... 


The title problem and the final interrupting is unknown to me till now
 
The following is the Si scf caculation input file and the phonon part,by the way i
haven't seen the way to reply a post in the forum ,anyone can tell me? 


Si
Silicon
 &control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='si'
    pseudo_dir = '/public/soft/PWSCF/pseudo//',
    outdir='/public/achen/scratch//'
 /
 &system    
    ibrav = 2, celldm(1) =10.20, nat=  2, ntyp= 1,
    ecutwfc = 18.0
 /
 &electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Si  28.086  Si.vbc.UPF
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00 
 Si 0.25 0.25 0.25 
K_POINTS
  10
   0.1250000  0.1250000  0.1250000   1.00
   0.1250000  0.1250000  0.3750000   3.00
   0.1250000  0.1250000  0.6250000   3.00
   0.1250000  0.1250000  0.8750000   3.00
   0.1250000  0.3750000  0.3750000   3.00
   0.1250000  0.3750000  0.6250000   6.00
   0.1250000  0.3750000  0.8750000   6.00
   0.1250000  0.6250000  0.6250000   3.00
   0.3750000  0.3750000  0.3750000   1.00
   0.3750000  0.3750000  0.6250000   3.00 


phonons of si at Gamma
 &inputph
  tr2_ph=1.0d-14,
  prefix='si',
  epsil=.true.,
  amass(1)=28.08,
  tmp_dir='/home/scratch/',
  fildyn='si.dynG',
 /
0.0 0.0 0.0 





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