[QE-users] Problem with SCF including spin-orbit coupling

pboulet pascal.boulet at univ-amu.fr
Thu Dec 19 21:32:53 CET 2019


All right, I am going to try this. 

Thank you both for your help,

Pascal

> 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>>)
>>> users mailing list users at lists.quantum-espresso.org
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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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