Dear Rajkamal.A. You will hardly perform a calculation such as yours with NC PPs (mt=Martins-Troullier norm-conserving pseudopotentials) and with a 30Ry cutoff on wavefunctions. Check *always* convergence wrt the basis set *before* starting production runs. HTH Giuseppe
On Thursday, May 12, 2016 07:51:56 AM Raj kamal wrote: > dear QE experts below my input file is attached which is not > converging....please suggest me how to converge this file.thanks in advance > > > &CONTROL > calculation = 'vc-relax' , > outdir = '/home/ > pseudo_dir = '/home/ > prefix = 'crmno112', > etot_conv_thr = 1.0D-5, > forc_conv_thr = 1.0D-4, > tprnfor=.TRUE. > / > &SYSTEM > ibrav = 0, > nat = 112, > ntyp = 3, > ecutwfc =30.0 , > ecutrho =120, > occupations='smearing', > smearing='gauss', > degauss=0.02, > nspin = 2, > starting_magnetization(1)= 0.5, > starting_magnetization(2)= 0.5, > / > &ELECTRONS > electron_maxstep = 500 > mixing_mode = 'plain' , > mixing_beta = 0.4, > diagonalization = 'cg' , > conv_thr = 1.0e-6, > > / > &IONS > ion_dynamics = 'bfgs' , > / > &CELL > cell_dynamics = 'bfgs', > cell_dofree = 'all' > / > ATOMIC_SPECIES > Cr 51.9961 Cr.pbe-mt_fhi.UPF > Mn 54.938049 Mn.pbe-mt_fhi.UPF > O 15.9997 O.pbe-mt_fhi.UPF > CELL_PARAMETERS angstrom > 16.87400 0.00000 0.00000 > -0.00000 8.43700 0.00000 > -0.00000 -0.00000 8.43700 > ATOMIC_POSITIONS angstrom > Mn 0.00000 0.00000 0.00000 > Mn -0.00000 4.21850 4.21850 > Mn 4.21850 -0.00000 4.21850 > Mn 4.21850 4.21850 0.00000 > Mn 6.32775 2.10925 6.32775 > Mn 2.10925 2.10925 2.10925 > Mn 2.10925 6.32775 6.32775 > Mn 6.32775 6.32775 2.10925 > Cr 5.27312 5.27312 5.27313 > Cr 5.27313 1.05462 1.05463 > Cr 1.05462 5.27313 1.05463 > Cr 1.05462 1.05462 5.27313 ******************************************************** - 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: <giuseppe.matti...@ism.cnr.it> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum