[Pw_forum] Bad termination of phonon calculation

liyincumt at gmail.com liyincumt at gmail.com
Thu May 7 15:36:34 CEST 2015


Dear QE developers,
I am a beginner in first-principle calculation. And thank you for your kind answer concerning the symmetry in phonon calculation when ibrav=-12.
I am trying to calculate phonon of an amino acid-Argenine. I downloaded the lattice information from a website and imported those coordinates into the input file of pw.x.  First I run a ‘scf’ calculation on 7 CPUs using parallel version of pw.x. And I run the ph.x to calculation the phonons. However, I always got bad termination (“STOP 1”) of ph.x. After 100 iterations, it seems still not to reach convergence. I have tried to reduce the mixing_beta in input file of pw.x from 0.7 to 0.3. It didn’t work. Could you help me to solve this problem? 
Thank you very much!
Input for pw.x:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
&CONTROL
                       title = 'data_7107445-arginine' ,
                 calculation = 'scf' ,
                      outdir = '/home/calc/pwscf_calc' ,
                      wfcdir = '/home/calc/pwscf_calc' ,
                  pseudo_dir = '/home/calc/espresso-5.1.1/pseudo/' ,
                      prefix = 'data_7107445-arginine' ,
 /
 &SYSTEM
                       ibrav = -12,
                   celldm(1) = 18.437112,
                   celldm(2) = 1.64229,
                   celldm(3) = 0.571978,
                   celldm(5) = -0.1391731,
                         nat = 52,
                        ntyp = 4,
                     ecutwfc = 40 ,
                     ecutrho = 400 ,                    
 /
 &ELECTRONS
 mixing_beta=0.3,
 diagonalization='david',
 conv_thr=1.0d-8,
 /
ATOMIC_SPECIES
    H    1.00794  H.pbe-rrkjus.UPF 
    C   12.01070  C.pbe-rrkjus.UPF 
    N   14.00670  N.pbe-rrkjus.UPF 
    O   15.99940  O.pbe-rrkjus.UPF 
ATOMIC_POSITIONS alat 
    O      0.006300000    0.868200000   -0.013020000    
    O      0.227050000    0.848140000    0.009000000    
    C      0.113660000    0.830180000    0.075430000    
    N     -0.033250000    0.760590000    0.333950000    
    H     -0.054180000    0.815120000    0.399610000    
    H     -0.037610000    0.717490000    0.457260000    
    H      0.174350000    0.773830000    0.406070000    
    C      0.106340000    0.762260000    0.263410000    
    H      0.213720000    0.684400000    0.060870000    
    H      0.164840000    0.638380000    0.288880000    
    C      0.137820000    0.678170000    0.157380000    
    H     -0.057580000    0.626040000    0.098650000    
    H     -0.031440000    0.691400000   -0.106990000    
    C      0.009770000    0.646120000   -0.002820000    
    C      0.050230000    0.574960000   -0.158890000    
    H      0.112570000    0.595930000   -0.268380000    
    H      0.097240000    0.531350000   -0.055010000    
    N     -0.075080000    0.540090000   -0.301670000    
    H     -0.166460000    0.552870000   -0.257220000    
    C     -0.064600000    0.493230000   -0.493500000    
    N      0.058320000    0.475550000   -0.553220000    
    H      0.142080000    0.497130000   -0.455420000    
    H      0.065820000    0.440830000   -0.695370000    
    N     -0.177240000    0.464120000   -0.625370000    
    H     -0.268580000    0.477200000   -0.581240000    
    H     -0.169570000    0.429410000   -0.767470000    
    O      0.463600000   -0.043890000    0.555130000    
    O      0.676180000   -0.009900000    0.529510000    
    C      0.549490000   -0.001970000    0.458450000    
    N      0.351640000    0.045210000    0.173950000    
    H      0.337800000   -0.009980000    0.098730000    
    H      0.317190000    0.088270000    0.055990000    
    H      0.551850000    0.048920000    0.119150000    
    C      0.499980000    0.058530000    0.254810000    
    H      0.616920000    0.152610000    0.434850000    
    H      0.513740000    0.185840000    0.206620000    
    C      0.523500000    0.147600000    0.345010000    
    H      0.326790000    0.177670000    0.413310000    
    H      0.412360000    0.124580000    0.626920000    
    C      0.417650000    0.169790000    0.510300000    
    C      0.461390000    0.250030000    0.645100000    
    H      0.550340000    0.241340000    0.747570000    
    H      0.470870000    0.294590000    0.528260000    
    N      0.356090000    0.273940000    0.797270000    
    H      0.266500000    0.245270000    0.778340000    
    C      0.384690000    0.331760000    0.966840000    
    N      0.285130000    0.362190000    1.078710000    
    H      0.189970000    0.342050000    1.036490000    
    H      0.306350000    0.404930000    1.204040000    
    N      0.512780000    0.359050000    1.024210000    
    H      0.586910000    0.336560000    0.941400000    
    H      0.533710000    0.401790000    1.149600000    
K_POINTS automatic 
  4 1 4   1 1 1
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
 
Input for ph.x:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
normal modes for 7107445-arginine
 &inputph
  prefix='data_7107445-arginine',
  epsil=.true.,
  fildyn='dmat.arginine',
  tr2_ph=1.0d-14,
  outdir='/home/calc/pwscf_calc'
 /
0.0 0.0 0.0
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
 
 



Dr. Yin Li 
Department of Biophysics,Medical School, University of Pecs,
No.12 Szigeti Street, Pecs, H-7624, HUNGARY
Phone: +36-72-535271/35271
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