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

[Abdul Shaik]

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
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