<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><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><div dir="ltr"><br></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">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></div></div></div>