[QE-users] Error in Calculating the d2ns_bare matrix in ph.x
Mohad Abbasnejad
mohaddeseh.abbasnejad at gmail.com
Sat Oct 3 08:24:42 CEST 2020
Thank you Dear Timrov for your reply
I am using QE 6.4, 96 cores with 2 nods. This is my scf and ph input:
&control
calculation='scf',
verbosity = 'low',
restart_mode = 'from_scratch',
prefix = 'structure',
tstress = .true.,
tprnfor = .true.,
forc_conv_thr = 1.0D-4,
pseudo_dir ='./',
outdir='./',
nstep=3000,
wf_collect=.true.
/
&SYSTEM
ibrav=0,
nat=16,
ntyp=4,
ecutwfc=54,
ecutrho=540,
occupations='smearing',
degauss=0.002,
smearing='mv',
lda_plus_u=.true.,
hubbard_u(1)=0.8,
hubbard_u(2)=0.8,
hubbard_u(3)=0.8,
nspin=2, starting_magnetization(1)=-0.25 ,starting_magnetization(2)=0.5,
starting_magnetization(3)=-0.25,
/
&electrons
diagonalization='cg',
mixing_mode = 'plain',
mixing_beta = 0.4,
conv_thr = 1.0d-6,
electron_maxstep=600
/
&IONS
ion_dynamics = 'bfgs',
/
&cell
cell_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Ti1 47.867 Ti.pbe-sp-van_ak.UPF
Ti2 47.867 Ti.pbe-sp-van_ak.UPF
Ti3 47.867 Ti.pbe-sp-van_ak.UPF
O 15.9994 O.pbe-van_ak.UPF
K_POINTS {automatic}
6 6 6 0 0 0
CELL_PARAMETERS (bohr)
10.111134720 -4.796028450 0.354034142
10.111109901 4.795974443 0.354015885
-4.375766517 -0.000014854 14.056013806
ATOMIC_POSITIONS (crystal)
Ti3 0.741339363 0.966762327 0.108086076
Ti3 0.258660637 0.033237673 0.891913924
Ti1 0.033235159 0.258661350 0.391913045
Ti1 0.966764841 0.741338650 0.608086955
Ti2 0.500000000 0.500000000 -0.000000000
Ti2 0.500000000 0.500000000 0.500000000
O 0.859056256 0.497199239 0.608571821
O 0.140943744 0.502800761 0.391428179
O 0.502800036 0.140945565 0.891430700
O 0.497199964 0.859054435 0.108569300
O 0.294040535 0.896343128 0.451238915
O 0.705959465 0.103656872 0.548761085
O 0.103655829 0.705960410 1.048758989
O 0.896344171 0.294039590 -0.048758989
O 0.681593682 0.318406936 0.249999781
O 0.318406318 0.681593064 0.750000219
and phinput file as follow:
Electron-phonon coefficients for structure
&inputph
tr2_ph=1.0d-14,
prefix = 'structure',
outdir='./',
fildyn='structure.dyn',
alpha_mix(1)=0.1,
trans=.true.,
ldisp=.true.
recover=.true.,
nq1=2, nq2=2, nq3=2
/
Best regards
Mohaddeseh
On Fri, Oct 2, 2020 at 11:27 AM Timrov Iurii <iurii.timrov at epfl.ch> wrote:
> Dear Mohaddeseh,
>
>
> Please check the posting guidelines:
>
> https://www.quantum-espresso.org/forum
>
>
> In particular, you should tell us which version of QE do you use, provide
> input and output files (e.g. via Google Drive), tell us how do you run the
> job (how many cores, how many k pools, etc.), which compilers and libraries
> do you use.
>
>
> But my guess is that your job crashes because you do not have enough RAM.
>
>
> Greetings,
>
> Iurii
>
>
> --
> Dr. Iurii TIMROV
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Mohad Abbasnejad <mohaddeseh.abbasnejad at gmail.com>
> *Sent:* Thursday, October 1, 2020 9:03:12 PM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* [QE-users] Error in Calculating the d2ns_bare matrix in ph.x
>
> Hello QE users
> When I am trying to calculate the d2ns_bare matrix for LDA+U phonon
> calculation of my structure, I am faced with this error:
>
> Calculating the d2ns_bare matrix. It might take a while!
> k point # 1 out of 224
> k point # 2 out of 224
> k point # 3 out of 224
> k point # 4 out of 224
> k point # 5 out of 224
> k point # 6 out of 224
> k point # 7 out of 224
> k point # 8 out of 224
> k point # 9 out of 224
> k point # 10 out of 224
> k point # 11 out of 224
> k point # 12 out of 224
> k point # 13 out of 224
> k point # 14 out of 224
> k point # 15 out of 224
> k point # 16 out of 224
> k point # 17 out of 224
> k point # 18 out of 224
> k point # 19 out of 224
> k point # 20 out of 224
> k point # 21 out of 224
> k point # 22 out of 224
> k point # 23 out of 224
> k point # 24 out of 224
> k point # 25 out of 224
> k point # 26 out of 224
> k point # 27 out of 224
> k point # 28 out of 224
> k point # 29 out of 224
> k point # 30 out of 224
> k point # 31 out of 224
> k point # 32 out of 224
> k point # 33 out of 224
> k point # 34 out of 224
> k point # 35 out of 224
> k point # 36 out of 224
> k point # 37 out of 224
> k point # 38 out of 224
> k point # 39 out of 224
> k point # 40 out of 224
> k point # 41 out of 224
> k point # 42 out of 224
> k point # 43 out of 224
> k point # 44 out of 224
> k point # 45 out of 224
> k point # 46 out of 224
> k point # 47 out of 224
> k point # 48 out of 224
> k point # 49 out of 224
> k point # 50 out of 224
> k point # 51 out of 224
> k point # 52 out of 224
> k point # 53 out of 224
> k point # 54 out of 224
> k point # 55 out of 224
> k point # 56 out of 224
> k point # 57 out of 224
> k point # 58 out of 224
> k point # 59 out of 224
> k point # 60 out of 224
> k point # 61 out of 224
> k point # 62 out of 224
> k point # 63 out of 224
> k point # 64 out of 224
> k point # 65 out of 224
> k point # 66 out of 224
> k point # 67 out of 224
> k point # 68 out of 224
> k point # 69 out of 224
> k point # 70 out of 224
> k point # 71 out of 224
> k point # 72 out of 224
> k point # 73 out of 224
> k point # 74 out of 224
> k point # 75 out of 224
> k point # 76 out of 224
> k point # 77 out of 224
> k point # 78 out of 224
> k point # 79 out of 224
> k point # 80 out of 224
> k point # 81 out of 224
> k point # 82 out of 224
> k point # 83 out of 224
> k point # 84 out of 224
> k point # 85 out of 224
> k point # 86 out of 224
> k point # 87 out of 224
> k point # 88 out of 224
> k point # 89 out of 224
> k point # 90 out of 224
> Application 2461263 exit codes: 174
> Application 2461263 exit signals: Killed
> Application 2461263 resources: utime ~48102s, stime ~486s, Rss ~326644,
> inblocks ~0, outblocks ~183880
>
> Any comments would be appreciated.
>
> Thank you in advance.
> Mohaddeseh
>
>
> --
> ---------------------------------------------------------
> Mohaddeseh Abbasnejad,
> Assistant Professor of Physics,
> Faculty of Physics,
> Shahid Bahonar University of Kerman,
> Kerman, Iran
> P.O. Box 76169-133
> Tel: +98 34 31322199
> Fax: +98 34 33257434
> Cellphone: +98 917 731 7514
> E-Mail: mohaddeseh.abbasnejad at gmail.com
> Website: academicstaff.uk.ac.ir/moabbasnejad
> ---------------------------------------------------------
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
---------------------------------------------------------
Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail: mohaddeseh.abbasnejad at gmail.com
Website: academicstaff.uk.ac.ir/moabbasnejad
---------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201003/edb39f00/attachment.html>
More information about the users
mailing list