[QE-users] Is this a bug in vc-relax of QE-6.4.1
Paolo Giannozzi
p.giannozzi at gmail.com
Fri Dec 27 09:45:51 CET 2019
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>*
>>
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--
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
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