<div dir="ltr"><div><div><div><div>Hi, <br></div>I get this error when trying to perform a noncollinear hybrid functinal calculation, and I  get the error<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine electrons (1):<br>     dexx is negative!   Check that exxdiv_treatment is appropriate for the system<br> <br></div>Below is a summary of the input, there are some comments on variations tha also give the same error. Notably, if nqx1,2,3=1 I get no error.<br></div><div><div><div><div><div><br> &CONTROL<br>                 calculation = 'scf' ,<br>                       outdir = './tmp',<br>                   pseudo_dir = '/home/emenendez/PseudosPW' <br>                      prefix = 'mapi' ,<br>                     tstress = .false.,<br>                     tprnfor = .true. ,<br>                  wf_collect=.true.<br> /<br> &SYSTEM<br>                       ibrav = 0,<br>!                   celldm(1) = 1.889726   <br>                         nat = 24,<br>                        ntyp = 5,<br>                     ecutwfc = 70.0 ,! same error if use 80.0<br>                     ecutrho = 180.0 , ! also fails if commented out<br>                     ecutfock =180.0,  ! also fails if commented out<br>                 occupations = 'smearing' ,<br>                     degauss = 0.01 ,<br>                    smearing = 'gaussian' ,<br>                    input_dft = 'hse',<br>                    nqx1=3,nqx2=3,nqx3=3, ! no dexx error if  nqx's=1<br>                      exxdiv_treatment = 'vcut_ws',<br>                      x_gamma_extrapolation=.false.,<br>                      ecutvcut = 0.7,<br>                     lspinorb=.true.,<br>                     noncolin=.true.,<br> /<br> &ELECTRONS<br>            electron_maxstep = 90,<br>                    conv_thr = 1.0D-6 ,<br>                    adaptive_thr = .true. , ! same error if .false.<br>                 startingpot = 'atomic' ,<br>                 startingwfc = 'random' ,<br>                 mixing_mode = 'plain' ,<br>                 mixing_beta = 0.7D0,<br>              diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br>C   12.011     C_ONCV_PBE-1.0.upf<br>N   14.0067    N_ONCV_PBE-1.0.upf<br>H   1.0079     H_ONCV_PBE-1.0.upf<br>Pb  207.2      Pb_ONCV_PBE-1.0_r.oncvpsp.upf<br>I   126.9045   I_ONCV_PBE-1.1_r.oncvpsp.upf<br><br>CELL_PARAMETERS (angstrom)<br>   8.715251232  -0.117166372   0.009537918<br>   4.176749004   7.610265512   0.021528301<br>  -4.197014982  -2.449751262   7.253510960<br>ATOMIC_POSITIONS (crystal)<br>C        0.054060349   0.579361243   0.784068065<br>.....<br><br>K_POINTS automatic<br>3 3 3 0 0 0<br><br></div><div>So, what can I do? <br><br></div><div>Thanks, <br></div><div><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">
<div>Eduardo Menendez Proupin<br>Departamento de Fisica, Facultad de Ciencias, Universidad de Chile <br>URL: <a href="http://www.gnm.cl/emenendez" target="_blank">http://www.gnm.cl/emenendez</a></div><div><br></div></div></div></div></div></div></div></div></div></div>
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