[QE-users] Spin Orbit Coupling with PAW PseudoPotentials (Full Relativistic PBESOL from pslib) and gaupbe xc

Tue Jan 15 11:39:01 CET 2019

Dear Abdul,

first things first: I'm not a pseudopotential expert but I would never 
change something in the header of the pseudopotential files and then 
rely on the results - there is a reason why something is written there.

PAW and ultrasoft are somewhat linked in the sense that in both cases 
you need to add extra terms for the forces, stresses, and the charge 
density.
See also this paper which already suggests in the title that there is a 
link:

 From ultrasoft pseudopotentials to the projector augmented-wave method
G. Kresse and D. Joubert
Phys. Rev. B 59, 1758 (1999)

If the code writes:

"Noncolinear hybrid XC for USPP not implemented"

it is not implemented. Maybe you want to? ;) Maybe it's working with 
norm-conserving pseudos? Then you might have to switch those or if you 
don't find any you have to create them.

Regards

Thomas

On 01/14/19 21:09, Abdul Shaik wrote:
> Hello all,
>
> I am facing an issue running pw.x including spin orbit coupling with 
> PAW pseudopotential from PSlibrary (Full relativistic PBESOL ) and 
> hybrid xc (gaupbe).
>
> The error message reads as below
>
> Current dimensions of program PWSCF are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) =  3
>
>      IMPORTANT: XC functional enforced from input :
>      Exchange-correlation      = GAUPBE ( 1  4 20  4 0 0)
>      EXX-fraction              =        0.24
>      Any further DFT definition will be discarded
>      Please, verify this is what you really want
>
>                file Cd.rel-pbesol-n-kjpaw_psl.1.0.0.UPF: 
> wavefunction(s)  5S 5P 4D renormalized
>                file Te.rel-pbesol-n-kjpaw_psl.1.0.0.UPF: 
> wavefunction(s)  5S 5P 5P renormalized
>      Message from routine setup :
>      BEWARE: nonlinear core correction is not consistent with hybrid XC
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine setup (1):
>      Noncolinear hybrid XC for USPP not implemented
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> From the error it looks like hybrid XC for USPP is not implemented.
> This confuses me as I am using PAW pseudopotential.
> Anyways I looked into the header section in the UPF files and they are 
> as shown below
>
> Cd.rel-pbesol-n-kjpaw_psl.1.0.0.UPF
>
> <PP_HEADER generated="Generated using "atomic" code by A. 
> Dal Corso v.6.3MaX" author="ADC" date=" 3Jan2019" comment="" 
> element="Cd" pseudo_type="PAW" 
> relativistic="full"*is_ultrasoft="true"* is_paw="true" 
> is_coulomb="false" has_so="true" has_wfc="true" has_gipaw="true" 
> paw_as_gipaw="true" core_correction="true" functional=" SLA  PW   PSX  
> PSC" z_valence="1.200000000000e1" total_psenergy="-3.768356906720e2" 
> wfc_cutoff="3.714392535448e1" rho_cutoff="6.382196931978e2" l_max="2" 
> l_max_rho="4" l_local="-1" mesh_size="1239" number_of_wfc="5" 
> number_of_proj="10"/>
>
> Te.rel-pbesol-n-kjpaw_psl.1.0.0.UPF
>
> <PP_HEADER generated="Generated using "atomic" code by A. 
> Dal Corso  v.6.3MaX" author="ADC" date=" 3Jan2019" comment="" 
> element="Te" pseudo_type="PAW" relativistic="full" 
> *is_ultrasoft="true"* is_paw="true" is_coulomb="false" has_so="true" 
> has_wfc="true" has_gipaw="true" paw_as_gipaw="true" 
> core_correction="true" functional=" SLA  PW   PSX  PSC" 
> z_valence="6.000000000000e0" total_psenergy="-3.576028642005e2" 
> wfc_cutoff="3.204585733613e1" rho_cutoff="1.567784259624e2" l_max="2" 
> l_max_rho="4" l_local="-1" mesh_size="1245" number_of_wfc="3" 
> number_of_proj="10"/>
>
> I do not understand why is is_ultrasoft="true" set for PAW type 
> pseudopotentials?
>
> I changed is_ultrasoft flag in the header to false and then ran a 
> simulation but it gives segmentation error when it tries to run EXX 
> calculation as shown below
>
> highest occupied, lowest unoccupied level (ev):     5.0546    3.3629
>
> !    total energy              = -927.66707350 Ry
>      Harris-Foulkes estimate   = -927.66707349 Ry
>      estimated scf accuracy    < 9.0E-09 Ry
>
>      convergence has been achieved in  14 iterations
>
>      Using ACE for calculation of exact exchange
>
>      EXX grid:    10369 G-vectors     FFT dimensions: (  32,  32,  32)
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC Routine            Line Source
> pw.x               0000000000D0FC0D Unknown               Unknown  Unknown
> libpthread-2.12.s  0000003287C0F710 Unknown               Unknown  Unknown
> pw.x               0000000000482B7E exx_mp_vexx_k_           1472  exx.f90
> pw.x               00000000004A9EFD exx_mp_aceinit_k_         783  exx.f90
> pw.x               00000000004AB228 exx_mp_aceinit_          2915  exx.f90
> pw.x               000000000040BAD4 electrons_                184  
> electrons.f90
> pw.x               000000000056F479 run_pwscf_                132  
> run_pwscf.f90
> pw.x               00000000004091A0 MAIN__                     77  
> pwscf.f90
> pw.x               000000000040901E Unknown               Unknown  Unknown
> libc-2.12.so <http://libc-2.12.so> 000000328741ED5D  
> __libc_start_main     Unknown Unknown
> pw.x               0000000000408F29 Unknown               Unknown  Unknown
>
> The questions I have are
> 1) Why is is_ultrasoft="true" set for PAW type pseudopotentials?
> 2) Would it be possible to run hybrid xc calculation including spin 
> orbit coupling in Quantum Espresso? In particular the above shown 
> calculation that included Full Relativistic PBESOL with GauPBE(or HSE06)
> 3) If it is possible please suggest how to resolve it.
>
> By the way I am trying to study defects in CdTe including spin orbit 
> coupling following the paper
> PHYSICAL REVIEW B 98, 054108 (2018)
>
> Regards
> Abdul Rawoof
> Phd Student in ECEE
> Arizona State University
>
>
>
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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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