[QE-users] Phonon calculation stopping without error

Sayan Banerjee sayanban at sas.upenn.edu
Fri Feb 14 06:06:59 CET 2020


Dear QE experts,

I'm using ph.x to do free energy corrections for the adsorbates. The .out
file for ph.x is getting stopped after the compute atoms step.

     Representation   301      1 modes -A  To be done
     Representation   302      1 modes -A  To be done
     Representation   303      1 modes -A  To be done
     Compute atoms:   101,


It's always getting stuck here no matter what the runtime is (5 minutes /2
hours/ 4 hours). I have used similar input files (please see below) for scf
and ph.x calculation for the same type of systems previously and it worked
fine. There is also no convergence issue for the scf calculation. The input
files are given below. Please let me know if you need any further
information. Looking forward to hearing from you.

*scf input:*

&CONTROL

  calculation = 'scf',

  restart_mode = 'from_scratch',

  pseudo_dir  = './',

  prefix = 'test',

  tprnfor = .true.

  outdir = './',

/

&SYSTEM

  ibrav       = 0,

  nat         = 101,

  ntyp        = 5,

  ecutwfc     = 35,

  ecutrho     = 350,

  occupations = "smearing",

  smearing    = "mv",

  degauss     = 0.005,

vdw_corr="grimme-d3"

 nspin=2,

 starting_magnetization(5)=0.5

/

&ELECTRONS

  mixing_mode = 'local-TF'

  mixing_beta = 0.7D0,

/

&IONS

ion_dynamics = 'bfgs'

/

&CELL

cell_dynamics = 'bfgs'

cell_factor = 3

/

CELL_PARAMETERS (angstrom)

   8.123967483   0.000018841  -0.000007023

  -0.000004491   8.125442091   0.000017224

   3.8726e-05   3.0769e-05   2.6811e+01

ATOMIC_SPECIES

  Al 27  Al.UPF

  Mg 24.3 Mg.UPF

  O 16 o.upf

H 1 h.upf

Pt 195 Pt.UPF

ATOMIC_POSITIONS (angstrom)

H        1.579636707   1.545250044   2.668297887    0   0   0

H        5.641643223   5.604697968   2.665836400    0   0   0

O        0.946806211   0.912854063   3.091758940    0   0   0

O        1.107224419   5.136761686   2.916193608    0   0   0

O        3.239349391   3.206616183   3.086065885    0   0   0

O        2.838709992   6.867560266   2.875749830    0   0   0

O        5.169265561   1.074060296   2.915949432    0   0   0

O        5.008368765   4.974144894   3.090937575    0   0   0

O        6.900470374   2.805133800   2.875939355    0   0   0

O        7.302166423   7.270075915   3.085590792    0   0   0

Al       1.014341988   6.937278824   3.134190685    0   0   0

Al       2.907553675   5.043162478   3.134144878    0   0   0

Al       5.075978138   2.874415023   3.134336879    0   0   0

Al       6.969785449   0.980866572   3.134013969    0   0   0

Mg      -0.052208448   3.976462315   3.912241307    0   0   0

Mg       4.009347276  -0.085757270   3.912067768    0   0   0

O        1.144677105   2.928113626   5.194291887    0   0   0

O        0.930227039   7.206027243   4.979103394    0   0   0

O        2.961180859   1.111881088   5.194275544    0   0   0

O        3.175481432   4.959368188   4.979315254    0   0   0

O        4.992039792   3.143084328   4.979281779    0   0   0

O        5.206511109   6.990784233   5.193463819    0   0   0

O        7.237664740   0.896849598   4.979072875    0   0   0

O        7.023075986   5.174521191   5.193450018    0   0   0

Al       1.037400264   1.004380154   5.086659518    0   0   0

Al       3.068350270   3.035676419   5.086964667    0   0   0

Al       5.099234310   5.066970501   5.086218531    0   0   0

Al       7.130290296   7.098429280   5.086143379    0   0   0

Mg       2.052707029   6.082623381   6.102140179    0   0   0

Mg       6.114802089   2.019794183   6.102132123    0   0   0

O        1.144577346   1.111776980   7.010598049    0   0   0

O        0.929962158   4.959444028   7.225107868    0   0   0

O        2.961134179   2.928050602   7.010795339    0   0   0

O        3.175586269   7.205703550   7.225039756    0   0   0

O        4.992108309   0.896537552   7.225063681    0   0   0

O        5.206503051   5.174504822   7.009897116    0   0   0

O        7.237378040   3.143210115   7.225017319    0   0   0

O        7.023066759   6.990800908   7.009879501    0   0   0

Al       1.037238985   3.035650564   7.117977499    0   0   0

Al       3.068285482   1.004220611   7.117909918    0   0   0

Al       5.099243395   7.098292946   7.117330840    0   0   0

Al       7.130159596   5.067033962   7.117294597    0   0   0

Mg       0.022493905  -0.009996796   8.143561914

Mg       4.088834728   4.043305970   8.143760443

O        0.935269250   3.133972861   9.058477539

O        1.150263743   6.988161750   9.260688957

O        3.171410031   0.901287762   9.054961731

O        2.967198614   5.172992229   9.262764274

O        5.203780564   2.923409095   9.280751451

O        4.993601662   7.204295838   9.047032356

O        7.021433514   1.104345298   9.275903296

O        7.237100475   4.955780124   9.051848471

Al       1.042560025   5.061949346   9.147083404

Al       3.071910563   7.101005465   9.154249428

Al       5.096071853   1.003036188   9.164661720

Al       7.128565173   3.027482090   9.159160946

Mg       2.059141650   2.015620826  10.226259742

Mg       6.108541266   6.080030519  10.180560805

O        0.919210336   0.858822809  11.329374357

O        1.154054147   5.176111875  11.071639191

O        3.186693640   3.172110201  11.343505919

O        2.971007693   6.989573026  11.088201246

O        5.203546041   1.098383093  11.102316464

O        4.977783592   4.957266758  11.316131157

O        7.016561734   2.916876928  11.088388470

O        7.257919836   7.190669692  11.307445789

Al       1.052732820   7.089086312  11.183929183

Al       3.065698190   5.072450068  11.188787593

Al       5.098387541   3.020517143  11.225598067

Al       7.124511184   0.998049393  11.213548851

Mg       0.025560033   4.051603244  12.167875720

Mg       4.106623707  -0.041816768  12.268452762

O        1.142327933   2.913194291  13.236537625

O        0.964800665   7.110405209  13.167110895

O        2.945248706   1.118124283  13.286675533

O        3.134069634   5.044249361  13.193535948

O        5.013722382   3.165211548  13.170680545

O        5.260909028   6.933458213  13.329169956

O        7.223609914   0.866340962  13.165170868

O        7.020657729   5.173080576  13.297244228

Al       1.030400159   0.994140637  13.268961963

Al       3.090095177   3.014841213  13.290818117

Al       5.099959444   5.077865025  13.215921795

Al       7.104536000   7.098106727  13.204551456

Al       2.054313504   6.094631602  14.278357707

Mg       6.203129697   2.073231829  14.447350183

O        1.092260207   1.141367168  15.154687089

O        1.009959241   4.978322288  15.171846309

O        2.910301624   2.926952443  15.160618456

O        3.002332569   7.219920662  15.190320667

O        4.886932214   0.976102538  15.365792638

O        5.317038145   5.056649735  15.247191719

O        7.403160010   3.238773150  15.458234994

O        7.119815795   6.885469995  15.254603120

Al       1.072455174   3.043816324  15.112927742

Al       2.957163931   0.971779620  15.225466818

Mg       4.963085666   7.093961137  15.411197287

Al       7.308029934   4.981445858  15.103786456

H        4.763763938   4.345710097  15.656999881

H        7.799293101   7.485695984  15.653423294

Pt       4.533087287   9.087960476  17.293811622

K_POINTS automatic

 2 2 1 0 0 0



*Input for ph.x*
title_line = 'ph-test',
&inputph
tr2_ph=1.0d-12,
prefix='test',
amass(1)=26.98,
amass(2)=24.31,
amass(3)=15.99,
amass(4)=1,
amass(5)=195.08,
outdir='./',
fildyn='test.dynG',
nat_todo =1,
alpha_mix(1)=0.70,
/
0.0 0.0 0.0
101


Regards,
Sayan

-- 
*Sayan Banerjee*
Graduate Student
Department of Chemistry *|* University of Pennsylvania,
Philadelphia, PA 19104-6323
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