[QE-users] Problem with SCF including spin-orbit coupling
Mladenovic Marko
marko.mladenovic at epfl.ch
Thu Dec 19 20:53:35 CET 2019
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> on behalf of Dr. Thomas Brumme <thomas.brumme at uni-leipzig.de>
Sent: Thursday, December 19, 2019 7:03:25 PM
To: pascal.boulet at univ-amu.fr; 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>:
> 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> 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> on behalf of
>> pboulet <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>
>>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
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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
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