[Pw_forum] Bad termination of phonon calculation

arjang shahvar arjangshahvar at yahoo.com
Thu May 7 17:23:51 CEST 2015


Dear yin limesh of k-point not goodit maybe betterK_POINTSautomatic    2 8 10  1 1 1 


     On Thursday, May 7, 2015 6:07 PM, "liyincumt at gmail.com" <liyincumt at gmail.com> wrote:
   

 #yiv1706394759 body {line-height:1.5;}#yiv1706394759 p {margin-top:0px;margin-bottom:0px;}#yiv1706394759 body {font-family:'Segoe UI';color:rgb(0, 0, 0);line-height:1.5;}DearQE developers,Iam a beginner in first-principle calculation. And thank you for your kindanswer concerning the symmetry in phonon calculation when ibrav=-12. Iam trying to calculate phonon of an amino acid-Argenine. I downloaded the latticeinformation from a website and imported those coordinates into the input fileof pw.x.  First I run a ‘scf’ calculationon 7 CPUs using parallel version of pw.x. And I run the ph.x to calculation thephonons. However, I always got bad termination (“STOP 1”) of ph.x. After 100iterations, it seems still not to reach convergence. I have tried to reduce themixing_beta in input file of pw.x from 0.7 to 0.3. It didn’t work. Could youhelp me to solve this problem?  Thankyou very much! Inputfor 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_POSITIONSalat      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_POINTSautomatic    4 1 4  1 1 1 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~    Inputfor ph.x: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ normalmodes for 7107445-arginine  &inputph   prefix='data_7107445-arginine',   epsil=.true.,   fildyn='dmat.arginine',   tr2_ph=1.0d-14,   outdir='/home/calc/pwscf_calc'  / 0.00.0 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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