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Dear Abdul,<br>
<br>
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.<br>
<br>
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.<br>
See also this paper which already suggests in the title that there
is a link:<br>
<br>
From ultrasoft pseudopotentials to the projector augmented-wave
method<br>
G. Kresse and D. Joubert<br>
Phys. Rev. B 59, 1758 (1999)<br>
<br>
If the code writes:<br>
<br>
"Noncolinear hybrid XC for USPP not implemented"<br>
<br>
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.<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
<div class="moz-cite-prefix">On 01/14/19 21:09, Abdul Shaik wrote:<br>
</div>
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<div>Hello all,</div>
<div><br>
</div>
<div>I am facing an issue running pw.x including
spin orbit coupling with PAW pseudopotential
from PSlibrary (Full relativistic PBESOL ) and
hybrid xc (gaupbe).</div>
<div><br>
</div>
<div>The error message reads as below</div>
<div><br>
</div>
<div>Current dimensions of program PWSCF are:<br>
Max number of different atomic species
(ntypx) = 10<br>
Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials
(lmaxx) = 3<br>
<br>
IMPORTANT: XC functional enforced from
input :<br>
Exchange-correlation = GAUPBE ( 1 4
20 4 0 0)<br>
EXX-fraction = 0.24<br>
Any further DFT definition will be
discarded<br>
Please, verify this is what you really want<br>
<br>
file
Cd.rel-pbesol-n-kjpaw_psl.1.0.0.UPF:
wavefunction(s) 5S 5P 4D renormalized<br>
file
Te.rel-pbesol-n-kjpaw_psl.1.0.0.UPF:
wavefunction(s) 5S 5P 5P renormalized<br>
Message from routine setup :<br>
BEWARE: nonlinear core correction is not
consistent with hybrid XC<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine setup (1):<br>
Noncolinear hybrid XC for USPP not
implemented<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...</div>
<div><br>
</div>
<div>From the error it looks like hybrid XC for
USPP is not implemented. <br>
</div>
<div>This confuses me as I am using PAW
pseudopotential.</div>
<div>Anyways I looked into the header section in
the UPF files and they are as shown below</div>
<div><br>
</div>
<div>Cd.rel-pbesol-n-kjpaw_psl.1.0.0.UPF</div>
<div><br>
</div>
<div><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"<b> is_ultrasoft="<span
style="color:rgb(255,0,0)">true</span>"</b>
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"/></div>
<div><br>
</div>
<div>Te.rel-pbesol-n-kjpaw_psl.1.0.0.UPF</div>
</div>
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</div>
<div dir="ltr"><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" <b>is_ultrasoft="<span
style="color:rgb(255,0,0)">true</span>"</b>
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"/><br>
<div><br>
</div>
<div>I do not understand why is
is_ultrasoft="true" set for PAW type
pseudopotentials?</div>
<div><br>
</div>
<div>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</div>
<div><br>
</div>
<div>highest occupied, lowest unoccupied level
(ev): 5.0546 3.3629<br>
<br>
! total energy =
-927.66707350 Ry<br>
Harris-Foulkes estimate =
-927.66707349 Ry<br>
estimated scf accuracy <
9.0E-09 Ry<br>
<br>
convergence has been achieved in 14
iterations<br>
<br>
Using ACE for calculation of exact exchange<br>
<br>
EXX grid: 10369 G-vectors FFT
dimensions: ( 32, 32, 32)<br>
forrtl: severe (174): SIGSEGV, segmentation
fault occurred<br>
Image PC
Routine Line
Source <br>
pw.x 0000000000D0FC0D
Unknown Unknown Unknown<br>
libpthread-2.12.s 0000003287C0F710
Unknown Unknown Unknown<br>
pw.x 0000000000482B7E
exx_mp_vexx_k_ 1472 exx.f90<br>
pw.x 00000000004A9EFD
exx_mp_aceinit_k_ 783 exx.f90<br>
pw.x 00000000004AB228
exx_mp_aceinit_ 2915 exx.f90<br>
pw.x 000000000040BAD4
electrons_ 184 electrons.f90<br>
pw.x 000000000056F479
run_pwscf_ 132 run_pwscf.f90<br>
pw.x 00000000004091A0
MAIN__ 77 pwscf.f90<br>
pw.x 000000000040901E
Unknown Unknown Unknown<br>
<a href="http://libc-2.12.so"
moz-do-not-send="true">libc-2.12.so</a>
000000328741ED5D __libc_start_main Unknown
Unknown<br>
pw.x 0000000000408F29
Unknown Unknown Unknown<br>
</div>
<div><br>
</div>
<div>The questions I have are</div>
<div>1) Why is is_ultrasoft="true" set for PAW
type pseudopotentials? <br>
</div>
<div>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)<br>
</div>
<div>3) If it is possible please suggest how to
resolve it.</div>
<div><br>
</div>
<div>By the way I am trying to study defects in
CdTe including spin orbit coupling following the
paper <br>
</div>
<div>PHYSICAL REVIEW B 98, 054108 (2018)</div>
<div><br>
</div>
<div>Regards</div>
<div>Abdul Rawoof</div>
<div>Phd Student in ECEE</div>
<div>Arizona State University</div>
<div><br>
</div>
</div>
</div>
</div>
</div>
</div>
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<br>
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<pre class="moz-signature" cols="72">--
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: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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