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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>
    <blockquote type="cite"
cite="mid:CANcE=xTopMxh4zU1WnsfUpQQ6J65WxLgTfEQe8KjVCxCtJJ8SQ@mail.gmail.com">
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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
                        &quot;atomic&quot; 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 &quot;atomic&quot; 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>
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      <pre wrap="">_______________________________________________
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    </blockquote>
    <br>
    <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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