[QE-users] Geometry optimization using lfcpopt exited without any error message

Jibiao Li Thu, 09 Jul 2020 03:58:45 -0700

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:



&nbsp;&nbsp; &nbsp; Writing output data file ./atop.save/
(exited without any error message)


What's wrong with my calculations? Is it a bug of the code

&nbsp;&amp;CONTROL
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; calculation = 'relax' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
&nbsp; restart_mode = 'from_scratch' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; outdir = './' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; pseudo_dir = '/home/pc/pseudo/PAW' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; prefix = 'atop' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; tstress = .true. ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; tprnfor = .true. ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; lfcpopt = .TRUE.,
&nbsp;/
&nbsp;&amp;SYSTEM
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; ibrav = 8,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; celldm(1) = 15.596671813,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; celldm(2) = 1.154699881261,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; celldm(3) = 2.876257,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; nat = 51,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; ntyp = 3,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; ecutwfc = 49 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; ecutrho = 411 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; occupations = 'smearing' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; degauss = 0.05D0 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; smearing = 'methfessel-paxton' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; vdw_corr = 'DFT-D',
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; fcp_mu =&nbsp; 0.1854,
&nbsp; &nbsp; &nbsp;&nbsp; &nbsp; assume_isolated = 'esm',
&nbsp; &nbsp; 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
esm_bc = 'bc3',
&nbsp;/
&nbsp;&amp;ELECTRONS
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; mixing_beta = 0.2D0 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
diagonalization = 'david' ,
&nbsp;/
&amp;IONS
/
ATOMIC_SPECIES
&nbsp; &nbsp; O &nbsp; 15.999&nbsp; O.pbe-n-kjpaw_psl.1.0.0.UPF 
&nbsp; &nbsp; H &nbsp; 1.0079&nbsp; H.pbe-kjpaw_psl.1.0.0.UPF
&nbsp;&nbsp; Pd &nbsp; 106.40&nbsp; Pd.pbe-n-kjpaw_psl.1.0.0.UPF 
ATOMIC_POSITIONS angstrom 
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 3.749292613 &nbsp; 5.567569316 &nbsp; 
9.134421266
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 3.803720062 &nbsp; 4.024397884 &nbsp; 
9.087662377
O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 3.173832077 &nbsp; 4.774393547 &nbsp; 
9.142099838
Pd&nbsp;&nbsp;&nbsp; &nbsp; -0.015321105 &nbsp; 9.523398271 &nbsp; 6.774164621
Pd&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.722844638 &nbsp; 4.758595557 &nbsp; 
6.785562209
Pd&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 5.490883134 &nbsp; 9.523895908 &nbsp; 
6.777071069
Pd&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 8.228806411 &nbsp; 4.758298844 &nbsp; 
6.770864880
Pd&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 1.356930947 &nbsp; 2.368010181 &nbsp; 
6.769560450
Pd&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.119325735 &nbsp; 7.149818888 &nbsp; 
6.768390428
Pd&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.862178456 &nbsp; 2.372021282 &nbsp; 
6.778917989
Pd&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.738593954 &nbsp; 9.523860670 &nbsp; 
6.777549970
Pd&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 5.494886254 &nbsp; 4.759214643 &nbsp; 
6.766979210
Pd&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 1.358442938 &nbsp; 7.149196831 &nbsp; 
6.769444322
Pd&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.118144062 &nbsp; 2.368040151 &nbsp; 
6.768758108
Pd&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.862965497 &nbsp; 7.145267601 &nbsp; 
6.777586390
Pd&nbsp;&nbsp; &nbsp; 0.000000000&nbsp; &nbsp; 6.353486495&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 2.751140354&nbsp; &nbsp; 1.588371624&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 5.502280707&nbsp; &nbsp; 6.353486495&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 8.253421061&nbsp; &nbsp; 1.588371624&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 1.375570177&nbsp; &nbsp; 8.736043930&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 4.126710530&nbsp; &nbsp; 3.970929059&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 6.877850884&nbsp; &nbsp; 8.736043930&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 2.751140354&nbsp; &nbsp; 6.353486495&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 5.502280707&nbsp; &nbsp; 1.588371624&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 1.375570177&nbsp; &nbsp; 3.970929059&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 4.126710530&nbsp; &nbsp; 8.736043930&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 6.877850884&nbsp; &nbsp; 3.970929059&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 0.000000000&nbsp; &nbsp; 3.176743247&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0
Pd&nbsp;&nbsp; &nbsp; 2.751140354&nbsp; &nbsp; 7.941858119&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 5.502280707&nbsp; &nbsp; 3.176743247&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 8.253421061&nbsp; &nbsp; 7.941858119&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 1.375570177&nbsp; &nbsp; 5.559300683&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 4.126710530&nbsp; &nbsp; 0.794185812&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 6.877850884&nbsp; &nbsp; 5.559300683&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 2.751140354&nbsp; &nbsp; 3.176743247&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 5.502280707&nbsp; &nbsp; 7.941858119&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 1.375570177&nbsp; &nbsp; 0.794185812&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 4.126710530&nbsp; &nbsp; 5.559300683&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 6.877850884&nbsp; &nbsp; 0.794185812&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 0.000000000&nbsp; &nbsp; 9.530229742&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 2.751140354&nbsp; &nbsp; 4.765114871&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 5.502280707&nbsp; &nbsp; 9.530229742&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 8.253421061&nbsp; &nbsp; 4.765114871&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 1.375570177&nbsp; &nbsp; 2.382557436&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 4.126710530&nbsp; &nbsp; 7.147672307&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 6.877850884&nbsp; &nbsp; 2.382557436&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 2.751140354&nbsp; &nbsp; 9.530229742&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 5.502280707&nbsp; &nbsp; 4.765114871&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 1.375570177&nbsp; &nbsp; 7.147672307&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 4.126710530&nbsp; &nbsp; 2.382557436&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp; &nbsp; 6.877850884&nbsp; &nbsp; 7.147672307&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
K_POINTS automatic 
&nbsp; 4 4 1 &nbsp; 0 0 0 



Dr. Jibiao Li, 
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao...@hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li

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[QE-users] Geometry optimization using lfcpopt exited without any error message

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