<div dir="ltr"><div><div><div><div><div><div>Dear all,<br><br></div>I am trying to use input_dft='vdw-df2-c09' for an antiferromagnetic system.<br><br>====================================================<br><br>&control<br>    calculation= 'relax',<br>    restart_mode= 'from_scratch' ,<br>    pseudo_dir = '~/pseudo/' ,<br>    outdir= 'tmp' ,<br>    prefix= 'vdW-afm-NiCu'<br>    verbosity='high' ,<br>    tstress= .TRUE.<br>    tprnfor= .TRUE.<br>    nstep=200 ,<br>/<br>&system<br>    ibrav = 4,<br>    celldm(1)= 4.639055, celldm(3)= 12.00000,<br>    nat =9 , ntyp =3,<br>    nspin =2, starting_magnetization(1)=0.7, starting_magnetization(2)=-0.7,<br>    ecutwfc = 65, ecutrho = 450,<br>    occupations = 'smearing',smearing='mp',degauss=0.01,<br>    input_dft='vdw-df2-c09' ,<br>/<br>&electrons<br>    conv_thr = 1.0d-6,<br>    mixing_mode = 'plain',<br>    mixing_beta = 0.3 ,<br>    diagonalization = 'david',<br>    electron_maxstep =400,<br>/<br>&IONS<br>    ion_dynamics= 'bfgs',<br>/<br>ATOMIC_SPECIES<br>    Ni   58.6934   Ni.pbe-n-rrkjus_psl.0.1.UPF<br>    Cu   63.546    Cu.pbe-dn-rrkjus_psl.0.2.UPF<br>    C    12.0107   C.pbe-n-rrkjus_psl.0.1.UPF<br><br>ATOMIC_POSITIONS (crystal)<br>Ni       *    0   0   0<br>Ni       *<br>Ni       *<br>Ni       *<br>Ni      *<br>Ni       *<br>Cu       *<br>C       *<br>C        *<br><br>K_POINTS automatic<br>    24 24 1   0 0 0<br>==============================================<br><br></div>I got the following error:<br><br>===============================================<br><br>     Program PWSCF v.5.2.0 starts on 24Sep2015 at 12:35: 4<br><br>     This program is part of the open-source Quantum ESPRESSO suite<br>     for quantum simulation of materials; please cite<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>          URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",<br>     in publications or presentations arising from this work. More details at<br>     <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br>     Parallel version (MPI), running on    16 processors<br>     R & G space division:  proc/nbgrp/npool/nimage =      16<br>     Waiting for input...<br>     Reading input from standard input<br>...<br>...<br>...<br>...<br>     Check: negative/imaginary core charge=   -0.000006    0.000000<br><br>     Initial potential from superposition of free atoms<br><br>     starting charge   78.99818, renormalised to   79.00000<br><br>     negative rho (up, down):  2.400E-05 8.455E-06<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine gcx_spin (16):<br>     not implemented<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine gcx_spin (16):<br>     not implemented<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><br>==================================================<br><br></div>It seems that running such an input is not implemented. I was wondering if there is a solution to this problem.<br><br></div>Any help will be greatly appreciated.<br><br></div>Mohammad Moaddeli,<br><br></div>Shahid Chamran University of Ahvaz<br><br><div><div><div><br></div></div></div></div>