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

[Lorenzo Paulatto]

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 yznu.edu.cn>, jibiaoli at foxmail.com
> <jibiaoli at foxmail.com>, jibiao.li at hotmail.com <jibiao.li at hotmail.com>*
> *Homepage: https://www.researchgate.net/profile/Jibiao_Li
> <https://www.researchgate.net/profile/Jibiao_Li>*
>
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