[QE-users] Spin Orbit Coupling with PAW PseudoPotentials (Full Relativistic PBESOL from pslib) and gaupbe xc
Abdul Shaik
arshaik at asu.edu
Wed Feb 6 23:33:23 CET 2019
Thank you Dr. Thomas Brumme,
I will try with other pseudopotentials as suggested.
Regards
Abdul Rawoof
Phd Student in ECEE
Arizona State University
On Tue, Jan 15, 2019 at 3:39 AM Thomas Brumme <thomas.brumme at uni-leipzig.de>
wrote:
> 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 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
>
>
>
> _______________________________________________
> users mailing listusers at lists.quantum-espresso.orghttps://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
>
>
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