Dear Giuseppe, I tried the 5.3.0 version. It worked.
Thank you in advance, Mohammad, SCU On Fri, Apr 22, 2016 at 6:28 PM, Giuseppe Mattioli < [email protected]> wrote: > > 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 >
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