[QE-users] Is this a bug in vc-relax of QE-6.4.1
Mohammad Moaddeli
mohammad.moaddeli at gmail.com
Sat Dec 28 06:53:10 CET 2019
Dear Jibiao,
I had the same problem. "damp" algorithm worked for me.
Mohammad
Shiraz University
On Fri, Dec 27, 2019 at 12:16 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:
> What should you do? implement stress in the noncollinear case with GGA.
> Incidentally I also need it and just implemented it, but it is untested.
> You find it here (NO WARRANTY IT WORKS) as a "merge request" with respect
> to the current develop version:
> https://gitlab.com/QEF/q-e/merge_requests/720
>
> Paolo
>
> On Tue, Dec 24, 2019 at 1:34 PM Jibiao Li <jibiaoli at foxmail.com> wrote:
>
>>
>> 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 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>*
>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
>>> )
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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