[QE-users] Geometry optimization using lfcpopt exited without any error message
大谷実
minoru.otani at aist.go.jp
Fri Jul 10 04:40:58 CEST 2020
Dear Dr. Jibiao Li,
Yes, this is the bug of the FCP(fictitious charge particle) calculation. Both lfcpopt and lfcpdyn do not work correctly. Now we are working on fixing it. Please wait for a couple of weeks.
Best regards,
Minoru
--------------------------------------------------------------------------------------------------------
National Institute of Advanced Industrial Science and Technology,
Research Centre for Computational Design of Advanced Functional Materials
E-mail: mailto:minoru.otani at aist.go.jp
tel : +81-29-861-5202
--------------------------------------------------------------------------------------------------------
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Jibiao Li <jibiaoli at foxmail.com>
Reply-To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Date: Thursday, July 9, 2020 19:58
To: users <users at lists.quantum-espresso.org>
Subject: [QE-users] Geometry optimization using lfcpopt exited without any error message
Dear QE users and developers,
I am performing calculations of geometry optimization using lfcpopt (QE develop version), but the calculation always exited after the first step of the optimization. Prior to the second optimization step, It simply stopped after the following message:
Writing output data file ./atop.save/
(exited without any error message)
What's wrong with my calculations? Is it a bug of the code
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/pc/pseudo/PAW' ,
prefix = 'atop' ,
tstress = .true. ,
tprnfor = .true. ,
lfcpopt = .TRUE.,
/
&SYSTEM
ibrav = 8,
celldm(1) = 15.596671813,
celldm(2) = 1.154699881261,
celldm(3) = 2.876257,
nat = 51,
ntyp = 3,
ecutwfc = 49 ,
ecutrho = 411 ,
occupations = 'smearing' ,
degauss = 0.05D0 ,
smearing = 'methfessel-paxton' ,
vdw_corr = 'DFT-D',
fcp_mu = 0.1854,
assume_isolated = 'esm',
esm_bc = 'bc3',
/
&ELECTRONS
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
&IONS
/
ATOMIC_SPECIES
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF
Pd 106.40 Pd.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
H 3.749292613 5.567569316 9.134421266
H 3.803720062 4.024397884 9.087662377
O 3.173832077 4.774393547 9.142099838
Pd -0.015321105 9.523398271 6.774164621
Pd 2.722844638 4.758595557 6.785562209
Pd 5.490883134 9.523895908 6.777071069
Pd 8.228806411 4.758298844 6.770864880
Pd 1.356930947 2.368010181 6.769560450
Pd 4.119325735 7.149818888 6.768390428
Pd 6.862178456 2.372021282 6.778917989
Pd 2.738593954 9.523860670 6.777549970
Pd 5.494886254 4.759214643 6.766979210
Pd 1.358442938 7.149196831 6.769444322
Pd 4.118144062 2.368040151 6.768758108
Pd 6.862965497 7.145267601 6.777586390
Pd 0.000000000 6.353486495 4.492593385 0 0 0
Pd 2.751140354 1.588371624 4.492593385 0 0 0
Pd 5.502280707 6.353486495 4.492593385 0 0 0
Pd 8.253421061 1.588371624 4.492593385 0 0 0
Pd 1.375570177 8.736043930 4.492593385 0 0 0
Pd 4.126710530 3.970929059 4.492593385 0 0 0
Pd 6.877850884 8.736043930 4.492593385 0 0 0
Pd 2.751140354 6.353486495 4.492593385 0 0 0
Pd 5.502280707 1.588371624 4.492593385 0 0 0
Pd 1.375570177 3.970929059 4.492593385 0 0 0
Pd 4.126710530 8.736043930 4.492593385 0 0 0
Pd 6.877850884 3.970929059 4.492593385 0 0 0
Pd 0.000000000 3.176743247 2.246296693 0 0 0
Pd 2.751140354 7.941858119 2.246296693 0 0 0
Pd 5.502280707 3.176743247 2.246296693 0 0 0
Pd 8.253421061 7.941858119 2.246296693 0 0 0
Pd 1.375570177 5.559300683 2.246296693 0 0 0
Pd 4.126710530 0.794185812 2.246296693 0 0 0
Pd 6.877850884 5.559300683 2.246296693 0 0 0
Pd 2.751140354 3.176743247 2.246296693 0 0 0
Pd 5.502280707 7.941858119 2.246296693 0 0 0
Pd 1.375570177 0.794185812 2.246296693 0 0 0
Pd 4.126710530 5.559300683 2.246296693 0 0 0
Pd 6.877850884 0.794185812 2.246296693 0 0 0
Pd 0.000000000 9.530229742 0.000000000 0 0 0
Pd 2.751140354 4.765114871 0.000000000 0 0 0
Pd 5.502280707 9.530229742 0.000000000 0 0 0
Pd 8.253421061 4.765114871 0.000000000 0 0 0
Pd 1.375570177 2.382557436 0.000000000 0 0 0
Pd 4.126710530 7.147672307 0.000000000 0 0 0
Pd 6.877850884 2.382557436 0.000000000 0 0 0
Pd 2.751140354 9.530229742 0.000000000 0 0 0
Pd 5.502280707 4.765114871 0.000000000 0 0 0
Pd 1.375570177 7.147672307 0.000000000 0 0 0
Pd 4.126710530 2.382557436 0.000000000 0 0 0
Pd 6.877850884 7.147672307 0.000000000 0 0 0
K_POINTS automatic
4 4 1 0 0 0
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibiaoli at yznu.edu.cn, jibiaoli at foxmail.com, jibiao.li at hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
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