[Pw_forum] gamma_only and noncolin not allowed

[Valentina Cantatore]

Hi everyone!

I'm trying to perform an scf calculation in order to calculate the spectrum
of a perovskite.

Here there is my input

 &CONTROL
                       title = 'MaPbI3_alpha_120_720' ,
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './out' ,
                  pseudo_dir = '/home/valentina/QE/alpha_rel/BASIS' ,
                      prefix = 'MAPBI3_alpha_120_720' ,
                   verbosity = 'high' ,
               etot_conv_thr = 1.0D-8 ,
               forc_conv_thr = 1.0D-7 ,
 /
 &SYSTEM
                       ibrav = 14,
                           A = 6.22000 ,
                           B = 6.22000 ,
                           C = 6.22000 ,
                       cosAB = 0 ,
                       cosAC = 0 ,
                       cosBC = 0 ,
                         nat = 12,
                        ntyp = 5,
                     ecutwfc = 120 ,
                     ecutrho = 720 ,
                    noncolin = .true. ,
                    lspinorb = .true. ,
                        nosym= .true. ,
 /
 &ELECTRONS
 /
ATOMIC_SPECIES
   Pb  207.20000  Pb.rel-pbe-dn-rrkjus_psl.0.2.2.UPF
    I  126.90000  I.rel-pbe-n-rrkjus_psl.0.2.2.UPF
    C   12.00000  C.rel-pbe-n-rrkjus_psl.0.1.UPF
    N   14.00000  N.rel-pbe-n-rrkjus_psl.0.1.UPF
    H    1.00000  H.rel-pbe-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS crystal
 C     3.997031776373E-01 -3.388171943372E-01  4.047731875849E-01
 N     3.506733054601E-01 -3.672905812372E-01 -3.619638296288E-01
 Pb   -1.244571574202E-01  1.718097273060E-01 -3.365637838250E-02
 I    -1.078988714960E-01  1.771469577091E-01  4.411379716230E-01
 I     3.786819822101E-01  1.665627148623E-01 -7.939265267831E-02
 I    -1.355243308905E-01 -3.230180244501E-01 -7.845574806422E-02
 H     2.872187149535E-01 -4.359823906106E-01  3.123982524257E-01
 H    -4.365508870991E-01 -3.933314489889E-01  3.754974263679E-01
 H     3.821459002482E-01 -1.695674415331E-01  3.629076560869E-01
 H     4.541692980218E-01 -2.782280916289E-01 -2.683925803561E-01
 H     3.671020902159E-01  4.733710799129E-01 -3.096587462548E-01
 H     1.950867781590E-01 -3.228053070044E-01 -3.210845587237E-01
K_POINTS gamma


The calculation stops giving the following error:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         4
     from setup : error #         1
     gamma_only and noncolin not allowed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I need gamma_only option for the further calculations. Is there a way to
conciliate gamma_only and noncolin?

Thank you very much for the answer.

Valentina Cantatore
PostDoc Researcher - Università del Piemonte Orientale (Alessandria, Italy)
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