<div dir="ltr">Hi everyone!<div><br></div><div>I'm trying to perform an scf calculation in order to calculate the spectrum of a perovskite.</div><div><br></div><div>Here there is my input</div><div><br></div><div><div>
 &CONTROL</div><div>                       title = 'MaPbI3_alpha_120_720' ,</div><div>                 calculation = 'scf' ,</div><div>                restart_mode = 'from_scratch' ,</div><div>
                      outdir = './out' ,</div><div>                  pseudo_dir = '/home/valentina/QE/alpha_rel/BASIS' ,</div><div>                      prefix = 'MAPBI3_alpha_120_720' ,</div><div>
                   verbosity = 'high' ,</div><div>               etot_conv_thr = 1.0D-8 ,</div><div>               forc_conv_thr = 1.0D-7 ,</div><div> /</div><div> &SYSTEM</div><div>                       ibrav = 14,</div>
<div>                           A = 6.22000 ,</div><div>                           B = 6.22000 ,</div><div>                           C = 6.22000 ,</div><div>                       cosAB = 0 ,</div><div>                       cosAC = 0 ,</div>
<div>                       cosBC = 0 ,</div><div>                         nat = 12,</div><div>                        ntyp = 5,</div><div>                     ecutwfc = 120 ,</div><div>                     ecutrho = 720 ,</div>
<div>                    noncolin = .true. ,</div><div>                    lspinorb = .true. ,</div><div>                        nosym= .true. ,</div><div> /</div><div> &ELECTRONS</div><div> /</div><div>ATOMIC_SPECIES</div>
<div>   Pb  207.20000  Pb.rel-pbe-dn-rrkjus_psl.0.2.2.UPF</div><div>    I  126.90000  I.rel-pbe-n-rrkjus_psl.0.2.2.UPF</div><div>    C   12.00000  C.rel-pbe-n-rrkjus_psl.0.1.UPF</div><div>    N   14.00000  N.rel-pbe-n-rrkjus_psl.0.1.UPF</div>
<div>    H    1.00000  H.rel-pbe-rrkjus_psl.0.1.UPF</div><div>ATOMIC_POSITIONS crystal</div><div> C     3.997031776373E-01 -3.388171943372E-01  4.047731875849E-01</div><div> N     3.506733054601E-01 -3.672905812372E-01 -3.619638296288E-01</div>
<div> Pb   -1.244571574202E-01  1.718097273060E-01 -3.365637838250E-02</div><div> I    -1.078988714960E-01  1.771469577091E-01  4.411379716230E-01</div><div> I     3.786819822101E-01  1.665627148623E-01 -7.939265267831E-02</div>
<div> I    -1.355243308905E-01 -3.230180244501E-01 -7.845574806422E-02</div><div> H     2.872187149535E-01 -4.359823906106E-01  3.123982524257E-01</div><div> H    -4.365508870991E-01 -3.933314489889E-01  3.754974263679E-01</div>
<div> H     3.821459002482E-01 -1.695674415331E-01  3.629076560869E-01</div><div> H     4.541692980218E-01 -2.782280916289E-01 -2.683925803561E-01</div><div> H     3.671020902159E-01  4.733710799129E-01 -3.096587462548E-01</div>
<div> H     1.950867781590E-01 -3.228053070044E-01 -3.210845587237E-01</div><div>K_POINTS gamma</div></div><div><br></div><div><br></div><div>The calculation stops giving the following error:</div><div><br></div><div><div>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     task #         4</div><div>     from setup : error #         1</div><div>     gamma_only and noncolin not allowed</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
</div><div><br></div><div>I need gamma_only option for the further calculations. Is there a way to conciliate gamma_only and noncolin?</div><div><br></div><div>Thank you very much for the answer.</div><div><br></div><div>
Valentina Cantatore</div><div>PostDoc Researcher - Università del Piemonte Orientale (Alessandria, Italy)</div></div>