[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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