[QE-users] Problem with SCF including spin-orbit coupling
pboulet
pascal.boulet at univ-amu.fr
Sat Dec 21 08:46:02 CET 2019
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 <http://www.max-centre.eu/quantum-espresso><http://www.max-centre.eu/quantum-espresso <http://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 <http://www.max-centre.eu/quantum-espresso>>)
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