[QE-users] Is this a bug in vc-relax of QE-6.4.1

[Jibiao Li]

Hi, Lorenzo


It complaint in the output "noncollinear stress +GGA in not implemented". What should I do next if I insist on using spin orbital coupling ?


Regards


Jibiao Li



------------------ Original ------------------
From: "Lorenzo Paulatto"<paulatz at gmail.com>;
Date: Tue, Dec 24, 2019 07:13 PM
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;

Subject: Re: [QE-users] Is this a bug in vc-relax of QE-6.4.1



I think that stress is not computed when using spin orbit coupling with PAW datasets, it shouldn be stated in output anyway, I recommend you check.


Regards

-- 
Lorenzo Paulatto

On Tue, 24 Dec 2019, 03:51 Jibiao Li, <jibiaoli at foxmail.com> wrote:

Dear QE community,


I am performing vc-relax calculations using QE-6.4.1. However, it seems that vc-relax does not take effect at all; the unit cell is frozen at the size of beginning. Please help me.
 
OUTPUT:
CELL_PARAMETERS angstrom 
     8.525783444    0.000815216    0.000018329 
    -4.262185569    7.385829154   -0.001218091 
     0.000043425   -0.005001079   21.778300000 
INPUT:
CELL_PARAMETERS angstrom 
     8.525783444    0.000815216    0.000018329 
    -4.262185569    7.385829154   -0.001218091 
     0.000043425   -0.005001079   21.778300000 
 


&CONTROL
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/pc/pseudo/' ,
                      prefix = 'bulk' ,
                       nstep = 299 ,
 /
 &SYSTEM
                       ibrav = 0,
                         nat = 48,
                        ntyp = 2,
                     ecutwfc = 49 ,
                     ecutrho = 591 ,
                 occupations = 'smearing' ,
                     degauss = 0.02D0 ,
                    smearing = 'gaussian' ,
                    noncolin = .true. ,
                    lspinorb = .true. ,
                    vdw_corr = 'grimme-d2' ,
 /
 &ELECTRONS
            electron_maxstep = 299,
                 mixing_beta = 0.2D0 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
 &CELL
               cell_dynamics = 'bfgs' ,
 /
CELL_PARAMETERS angstrom 
     8.525783444    0.000815216    0.000018329 
    -4.262185569    7.385829154   -0.001218091 
     0.000043425   -0.005001079   21.778300000 
ATOMIC_SPECIES
   Ge   72.59000  Ge.rel-pbe-n-kjpaw_psl.1.0.0.UPF 
   Te  127.60000  Te.rel-pbe-n-kjpaw_psl.1.0.0.UPF 
ATOMIC_POSITIONS angstrom 
   Ge      0.000000000   -0.000000000   19.963441273    
   Ge     -2.115262828    3.663742689   19.963441273    
   Ge      4.230525655   -0.000000000   19.963441273    
   Ge      2.115262828    3.663742689   19.963441273    
   Te      2.115262828    1.221247563   18.148582975    
   Te      0.000000000    4.884990252   18.148582975    
   Te      6.345788483    1.221247563   18.148582975    
   Te      4.230525655    4.884990252   18.148582975    
   Ge      0.000000000    2.442495126   16.333724678    
   Ge     -2.115262828    6.106237815   16.333724678    
   Ge      4.230525655    2.442495126   16.333724678    
   Ge      2.115262828    6.106237815   16.333724678    
   Te      0.000000000    0.000000000   14.518866380    
   Te     -2.115262828    3.663742689   14.518866380    
   Te      4.230525655    0.000000000   14.518866380    
   Te      2.115262828    3.663742689   14.518866380    
   Ge      2.115262828    1.221247563   12.704008083    
   Ge      0.000000000    4.884990252   12.704008083    
   Ge      6.345788483    1.221247563   12.704008083    
   Ge      4.230525655    4.884990252   12.704008083    
   Te      0.000000000    2.442495126   10.889149785    
   Te     -2.115262828    6.106237815   10.889149785    
   Te      4.230525655    2.442495126   10.889149785    
   Te      2.115262828    6.106237815   10.889149785    
   Ge      0.000000000    0.000000000    9.074291488    
   Ge     -2.115262828    3.663742689    9.074291488    
   Ge      4.230525655    0.000000000    9.074291488    
   Ge      2.115262828    3.663742689    9.074291488    
   Te      2.115262828    1.221247563    7.259433190    
   Te      0.000000000    4.884990252    7.259433190    
   Te      6.345788483    1.221247563    7.259433190    
   Te      4.230525655    4.884990252    7.259433190    
   Ge      0.000000000    2.442495126    5.444574893    
   Ge     -2.115262828    6.106237815    5.444574893    
   Ge      4.230525655    2.442495126    5.444574893    
   Ge      2.115262828    6.106237815    5.444574893    
   Te      0.000000000    0.000000000    3.629716595    
   Te     -2.115262828    3.663742689    3.629716595    
   Te      4.230525655    0.000000000    3.629716595    
   Te      2.115262828    3.663742689    3.629716595    
   Ge      2.115262828    1.221247563    1.814858298    
   Ge     -0.000000000    4.884990252    1.814858298    
   Ge      6.345788483    1.221247563    1.814858298    
   Ge      4.230525655    4.884990252    1.814858298    
   Te      0.000000000    2.442495126    0.000000000    
   Te     -2.115262828    6.106237815    0.000000000    
   Te      4.230525655    2.442495126    0.000000000    
   Te      2.115262828    6.106237815    0.000000000    
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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