Dear Mohammad If I remember well the new formulation of open-shell vdwdf has been implemented in the 5.2.1.or 5.3.0 version. I've performed satisfactory calculations with vdw-df-c09 (but I've not tested vdw-df2-c09) on an open shell molecule. It seems that you are using the 5.2.0 version. You may try to switch to a newer version. HTH Giuseppe
On Friday, April 22, 2016 06:08:23 PM Mohamad Moadeli wrote: > Dear all, > > I am trying to use input_dft='vdw-df2-c09' for an antiferromagnetic system. > > ==================================================== > > &control > calculation= 'relax', > restart_mode= 'from_scratch' , > pseudo_dir = '~/pseudo/' , > outdir= 'tmp' , > prefix= 'vdW-afm-NiCu' > verbosity='high' , > tstress= .TRUE. > tprnfor= .TRUE. > nstep=200 , > / > &system > ibrav = 4, > celldm(1)= 4.639055, celldm(3)= 12.00000, > nat =9 , ntyp =3, > nspin =2, starting_magnetization(1)=0.7, starting_magnetization(2)=-0.7, > ecutwfc = 65, ecutrho = 450, > occupations = 'smearing',smearing='mp',degauss=0.01, > input_dft='vdw-df2-c09' , > / > &electrons > conv_thr = 1.0d-6, > mixing_mode = 'plain', > mixing_beta = 0.3 , > diagonalization = 'david', > electron_maxstep =400, > / > &IONS > ion_dynamics= 'bfgs', > / > ATOMIC_SPECIES > Ni 58.6934 Ni.pbe-n-rrkjus_psl.0.1.UPF > Cu 63.546 Cu.pbe-dn-rrkjus_psl.0.2.UPF > C 12.0107 C.pbe-n-rrkjus_psl.0.1.UPF > > ATOMIC_POSITIONS (crystal) > Ni * 0 0 0 > Ni * > Ni * > Ni * > Ni * > Ni * > Cu * > C * > C * > > K_POINTS automatic > 24 24 1 0 0 0 > ============================================== > > I got the following error: > > =============================================== > > Program PWSCF v.5.2.0 starts on 24Sep2015 at 12:35: 4 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org";, > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 16 processors > R & G space division: proc/nbgrp/npool/nimage = 16 > Waiting for input... > Reading input from standard input > ... > ... > ... > ... > Check: negative/imaginary core charge= -0.000006 0.000000 > > Initial potential from superposition of free atoms > > starting charge 78.99818, renormalised to 79.00000 > > negative rho (up, down): 2.400E-05 8.455E-06 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine gcx_spin (16): > not implemented > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine gcx_spin (16): > not implemented > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > ================================================== > > It seems that running such an input is not implemented. I was wondering if > there is a solution to this problem. > > Any help will be greatly appreciated. > > Mohammad Moaddeli, > > Shahid Chamran University of Ahvaz ******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
