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

Dr. Thomas Brumme thomas.brumme at uni-leipzig.de
Thu Dec 19 19:03:25 CET 2019


Dear Pascal,

If the non-SOC calculation converged, try to replace the 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>
>>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users


--
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



More information about the users mailing list