[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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