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

[Jibiao Li]

Hi, Minoru


What I saw in your email is the garbled codes. Could you please reply again to my email box: jibiaoli at foxmail.com


Let me repeat the previous email 


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 






------------------ Original ------------------
From:                                                                                                                        "Quantum ESPRESSO users Forum"                                                                                    <minoru.otani at aist.go.jp>;
Date: Fri, Jul 10, 2020 10:40 AM
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;

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



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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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