[QE-users] Problem with SCF including spin-orbit coupling
Dr. Thomas Brumme
thomas.brumme at uni-leipzig.de
Sat Dec 21 10:17:24 CET 2019
Dear Pascal,
You can try the older pseudo and see whether it works - in the case of
tungsten I created my own pseudo which is just slightly different from
the one of the PS library. Yet, I don't know anymore what I changed
and I'm already on Christmas vacation. It had to do with using a
certain type of function (bessel or something like this?)... I could
help you with that in January ;)
Regards
Thomas
Zitat von pboulet <pascal.boulet at univ-amu.fr>:
> Dear Marko and Thomas,
>
> I ran the tests you suggested, the problem comes from the Rh
> relativistic pseudopotential. The others are okay, even with the
> occupations fixed (there is a large gap anyway).
>
> I may try the older psp of Rh available in the pslibrary, or do you
> have other suggestion(s)?
>
> Thank you
> Best regards
> Pascal
>
>
>
> Pascal Boulet
> —
> Professor in computational materials - DEPARTMENT OF CHEMISTRY
> Aix-Marseille University - Avenue Escadrille Normandie Niemen -
> F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
>
>
>
>
>
>
>
>> Le 19 déc. 2019 à 20:53, Mladenovic Marko
>> <marko.mladenovic at epfl.ch> a écrit :
>>
>> I would also try non-fixed occupancies and different
>> pseudopotentials (in line to what Thomas proposed).
>>
>> Marko
>> ________________________________
>> From: users <users-bounces at lists.quantum-espresso.org
>> <mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Dr.
>> Thomas Brumme <thomas.brumme at uni-leipzig.de
>> <mailto:thomas.brumme at uni-leipzig.de>>
>> Sent: Thursday, December 19, 2019 7:03:25 PM
>> To: pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>;
>> users at lists.quantum-espresso.org
>> <mailto:users at lists.quantum-espresso.org>
>> Subject: Re: [QE-users] Problem with SCF including spin-orbit coupling
>>
>> Dear Pascal,
>>
>> If the non-SOC calculation converged, try to replace sthe pseudos one
>> by one with the relativistic ones - I know for example that the
>> relativistic tungsten potential of the PS library had (has?) some
>> problems. You could have the same problem. If it is a specific pseudo
>> we can try to change/improve it ;)
>>
>> Thomas
>>
>> Zitat von pboulet <pascal.boulet at univ-amu.fr
>> <mailto:pascal.boulet at univ-amu.fr>>:
>>
>>> Hello Marko,
>>>
>>> Thank you for your prompt response.
>>>
>>> I copy-pasted the wrong input file. The right one is a SCF one (the
>>> nscf should be subsequent to scf):
>>> &CONTROL
>>> calculation ='scf',
>>> nstep = 200,
>>> etot_conv_thr = 1.d-7,
>>> ! forc_conv_thr = 1.d-4,
>>> wfcdir = './WFC' ,
>>> ! tstress = .true.,
>>> prefix = 'STe_scf_LS',
>>> pseudo_dir = '/scratch/cnt0022/pmc6881/paboulet/pseudo/',
>>> verbosity = 'high',
>>> restart_mode = ‘from_scratch',
>>> wf_collect = .true.,
>>> disk_io = 'high',
>>>
>>> The rest is the same as in my previous email, except for the
>>> k-points: 12x12x4 1 1 1, as in the non-SO optimisation.
>>>
>>> Pascal
>>>
>>>
>>>> Le 19 déc. 2019 à 17:42, Mladenovic Marko
>>>> <marko.mladenovic at epfl.ch <mailto:marko.mladenovic at epfl.ch>> a écrit :
>>>>
>>>> Hello Pascal,
>>>>
>>>> it seems that you are performing a non-scf calculation (calculation
>>>> ='nscf') and you are restarting an other calculation
>>>> (restart_mode = 'restart'). Is this what you want?
>>>>
>>>> Best,
>>>> Marko
>>>> From: users <users-bounces at lists.quantum-espresso.org
>>>> <mailto:users-bounces at lists.quantum-espresso.org>> on behalf of
>>>> pboulet <pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>>
>>>> Sent: Thursday, December 19, 2019 5:03:40 PM
>>>> To: Quantum Espresso users Forum
>>>> Subject: [QE-users] Problem with SCF including spin-orbit coupling
>>>>
>>>> Dear All,
>>>>
>>>> I have some troubles with a SCF calculation using SOC (QE 6.1).
>>>> I have optimised a structure with non-SOC pseudopotentials and now
>>>> I want to perform a SCF calculation by including SOC to get the
>>>> electronic band structure. The problem is that the SCF diverges
>>>> right away as you can see here:
>>>>>>>>
>>>> Self-consistent Calculation
>>>>
>>>> iteration # 1 ecut= 35.00 Ry beta=0.10
>>>> Davidson diagonalization with overlap
>>>> ethr = 1.00E-05, avg # of iterations = 14.2
>>>>
>>>> negative rho (up, down): 8.197E+02 0.000E+00
>>>>
>>>> total cpu time spent up to now is 2293.7 secs
>>>>
>>>> total energy = -16093.90449193 Ry
>>>> Harris-Foulkes estimate = -18277.15379034 Ry
>>>> estimated scf accuracy < 5077678.52441197 Ry
>>>>
>>>> iteration # 2 ecut= 35.00 Ry beta=0.10
>>>> Davidson diagonalization with overlap
>>>> ethr = 1.00E-02, avg # of iterations = 5.0
>>>>
>>>> negative rho (up, down): 2.677E+03 0.000E+00
>>>>
>>>> total cpu time spent up to now is 3119.6 secs
>>>>
>>>> total energy = 79024.56634461 Ry
>>>> Harris-Foulkes estimate = -17101.52000727 Ry
>>>> estimated scf accuracy < 4036754.22296032 Ry
>>>>
>>>> iteration # 3 ecut= 35.00 Ry beta=0.10
>>>> Davidson diagonalization with overlap
>>>> ethr = 1.00E-02, avg # of iterations = 6.0
>>>>
>>>> negative rho (up, down): 2.815E+03 0.000E+00
>>>>
>>>> total cpu time spent up to now is 4658.4 secs
>>>>
>>>> total energy = 132135.46722241 Ry
>>>> Harris-Foulkes estimate = -142275.32127673 Ry
>>>> estimated scf accuracy < 6116470.38137350 Ry
>>>> <<<<<
>>>>
>>>> I am using PAW pseudopotentials (Ba, Rh, Ge and S) from the PSL
>>>> library. The cg diagonalisation does not solve the problem.
>>>>
>>>> Here is a piece of the input file:
>>>> &CONTROL
>>>> calculation ='nscf',
>>>> nstep = 300,
>>>> etot_conv_thr = 1.d-7,
>>>> forc_conv_thr = 1.d-4,
>>>> wfcdir = './WFC' ,
>>>> prefix = 'STe_nscf_LS',
>>>> pseudo_dir = '/scratch/cnt0022/pmc6881/paboulet/pseudo/',
>>>> verbosity = 'high',
>>>> restart_mode = 'restart',
>>>> wf_collect = .true.,
>>>> disk_io = 'high',
>>>> /
>>>> &SYSTEM
>>>> ! celldm(1) = 1.0,
>>>> nat = 52,
>>>> ntyp = 5,
>>>> ibrav = 0,
>>>> ecutwfc = 35.d0,
>>>> ecutrho = 350.d0,
>>>> occupations = 'fixed',
>>>> nbnd = 630,
>>>> lspinorb = .true.,
>>>> noncolin = .true.,
>>>> nr1 = 72, nr2 = 72, nr3 = 360,
>>>> /
>>>> &ELECTRONS
>>>> electron_maxstep = 200,
>>>> conv_thr = 1.d-10,
>>>> mixing_beta = 0.2d0,
>>>> diagonalization = 'david',
>>>> /
>>>>
>>>> K_POINTS automatic
>>>> 16 16 8 0 0 0
>>>>
>>>> ATOMIC_SPECIES
>>>> Ba 137.3270 Ba.rel-pbe-spn-kjpaw_psl.1.0.0.UPF,
>>>> Rh 102.9055 Rh.rel-pbe-spn-kjpaw_psl.1.0.0.UPF,
>>>> Ge 72.6400 Ge.rel-pbe-dn-kjpaw_psl.1.0.0.UPF,
>>>> S 32.0650 S.rel-pbe-nl-kjpaw_psl.1.0.0.UPF,
>>>> Te 127.6000 Te.rel-pbe-dn-kjpaw_psl.0.2.2.UPF
>>>>
>>>> etc…
>>>>
>>>>
>>>> Do you have a special recipe for this type of calculation?
>>>>
>>>> Thank you,
>>>> Best regards
>>>>
>>>> Pascal Boulet
>>>> —
>>>> Professor in computational materials - DEPARTMENT OF CHEMISTRY
>>>> Aix-Marseille University - Avenue Escadrille Normandie Niemen -
>>>> F-13013 Marseille - FRANCE
>>>> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
>>>> Email : pascal.boulet at univ-amu.fr
>>>> <mailto:pascal.boulet at univ-amu.fr>
>>>> <mailto:pascal.boulet at univ-amu.fr
>>>> <mailto:pascal.boulet at univ-amu.fr>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> _______________________________________________
>>>> Quantum ESPRESSO is supported by MaX
>>>> (www.max-centre.eu/quantum-espresso
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>>
>>
>> --
>> Dr. rer. nat. Thomas Brumme
>> Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
>> Leipzig University
>> Phillipp-Rosenthal-Strasse 31
>> 04103 Leipzig
>> Tel: +49 (0)341 97 36456
>> email: thomas.brumme at uni-leipzig.de
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX
>> (www.max-centre.eu/quantum-espresso
>> <http://www.max-centre.eu/quantum-espresso><http://www.max-centre.eu/quantum-espresso
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