you ARE NOT making a vc-relaxation unless you specify calculation='vc-relax' stefano
Andre Martinotto wrote: > Dear all, > > I'm trying to make a vc-relax optimization of a structure with vacancies, > but I'm having some problems for convergence. I have a problem with forces > convergence. Below the input file as are the force and stress results. > > Someone would have some suggestion to solve this problem? > > Thanks! > > Best regards, > Andr? Luis Martinotto > > Andre Martinotto > Email: almartinotto at gmail.com > Computing Department > Universidade de Caxias do Sul > Caxias do Sul - RS, Brazil > > > > > /------------------------------------- input file > ---------------------------------------/ > &CONTROL > title = CoSb3 , > calculation = 'relax', > restart_mode = 'restart', > wf_collect = .true. , > outdir = '/dados/almartin/est2_a' , > wfcdir = '/dados/almartin/est2_a' , > pseudo_dir = '/home/u/almartin/cosb3/pseudo' , > prefix = 'est1' , > etot_conv_thr = 1.0D-4 , > forc_conv_thr = 1.0D-3 , > tstress = .true. , > tprnfor = .true. > / > &SYSTEM > ibrav = 1, > A = 8.5012 , > nat = 32, > ntyp = 2, > ecutwfc = 30. , > ecutrho = 300 , > input_dft = 'PBE' , > occupations = 'smearing' , > degauss = 0.01 , > smearing = 'marzari-vanderbilt' , > / > &ELECTRONS > conv_thr = 1.0D-9 , > startingpot = 'atomic' , > startingwfc = 'atomic' , > mixing_mode = 'plain' , > mixing_beta = 0.7D0 , > diagonalization = 'david' , > / > &IONS > ion_dynamics = 'bfgs' , > ion_positions = 'default' , > / > &CELL > cell_dynamics = 'bfgs' , > press = 0.D0 , > press_conv_thr = 0.2D0 , > cell_factor = 1.5D0 , > / > ATOMIC_SPECIES > Co 58.93300 Co.pbe-nd-rrkjus.UPF > Sb 121.76000 Sb.pbe-rrkjus.UPF > ATOMIC_POSITIONS crystal > Co 0.25 0.25 0.25 1 1 1 > Co 0.75 0.75 0.25 1 1 1 > Co 0.75 0.25 0.75 1 1 1 > Co 0.25 0.75 0.75 1 1 1 > Co 0.75 0.75 0.75 1 1 1 > Co 0.25 0.25 0.75 1 1 1 > Co 0.25 0.75 0.25 1 1 1 > Co 0.75 0.25 0.25 1 1 1 > Sb 0 0.6646 0.8421 1 1 1 > Sb 0 0.3354 0.8421 1 1 1 > Sb 0 0.6646 0.1579 1 1 1 > Sb 0 0.3354 0.1579 1 1 1 > Sb 0.8421 0 0.6646 1 1 1 > Sb 0.6646 0.8421 0 1 1 1 > Sb 0.8421 0 0.3354 1 1 1 > Sb 0.3354 0.8421 0 1 1 1 > Sb 0.1579 0 0.6646 1 1 1 > Sb 0.6646 0.1579 0 1 1 1 > Sb 0.1579 0 0.3354 1 1 1 > Sb 0. 0. 0. 0 0 0 > Sb 0.5 0.1646 0.3421 1 1 1 > Sb 0.5 0.8354 0.3421 1 1 1 > Sb 0.5 0.1646 0.6579 1 1 1 > Sb 0.5 0.8354 0.6579 1 1 1 > Sb 0.3421 0.5 0.1646 1 1 1 > Sb 0.1646 0.3421 0.5 1 1 1 > Sb 0.3421 0.5 0.8354 1 1 1 > Sb 0.8354 0.3421 0.5 1 1 1 > Sb 0.6579 0.5 0.1646 1 1 1 > Sb 0.1646 0.6579 0.5 1 1 1 > Sb 0.6579 0.5 0.8354 1 1 1 > Sb 0.5 0.5 0.5 0 0 0 > K_POINTS automatic > 8 8 8 0 0 0 > > /------------------------------------- stress results > --------------------------------------/ > > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.77 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 9.48 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 11.91 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 4.78 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -6.89 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -2.65 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 1.31 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 5.44 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 2.47 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -2.82 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -1.30 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.08 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.71 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 1.11 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.70 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.16 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -0.77 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -1.30 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -1.45 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -1.23 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -0.56 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.39 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 1.24 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 1.92 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 2.18 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 2.16 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 1.82 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 1.35 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.75 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.30 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -0.03 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -0.37 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -0.72 > > /------------------------------------- force results > --------------------------------------/ > > Total force = 0.072779 Total SCF correction = 0.000066 > Total force = 0.053372 Total SCF correction = 0.000053 > Total force = 0.044120 Total SCF correction = 0.000023 > Total force = 0.045980 Total SCF correction = 0.000024 > Total force = 0.049875 Total SCF correction = 0.000027 > Total force = 0.043061 Total SCF correction = 0.000055 > Total force = 0.033627 Total SCF correction = 0.000027 > Total force = 0.024939 Total SCF correction = 0.000032 > Total force = 0.022018 Total SCF correction = 0.000009 > Total force = 0.015573 Total SCF correction = 0.000049 > Total force = 0.013346 Total SCF correction = 0.000039 > Total force = 0.010870 Total SCF correction = 0.000017 > Total force = 0.010344 Total SCF correction = 0.000031 > Total force = 0.016943 Total SCF correction = 0.000021 > Total force = 0.015429 Total SCF correction = 0.000031 > Total force = 0.013450 Total SCF correction = 0.000013 > Total force = 0.015799 Total SCF correction = 0.000010 > Total force = 0.023243 Total SCF correction = 0.000032 > Total force = 0.028594 Total SCF correction = 0.000015 > Total force = 0.038065 Total SCF correction = 0.000030 > Total force = 0.044262 Total SCF correction = 0.000073 > Total force = 0.048789 Total SCF correction = 0.000054 > Total force = 0.053071 Total SCF correction = 0.000047 > Total force = 0.057755 Total SCF correction = 0.000030 > Total force = 0.061205 Total SCF correction = 0.000057 > Total force = 0.063732 Total SCF correction = 0.000055 > Total force = 0.065333 Total SCF correction = 0.000069 > Total force = 0.067697 Total SCF correction = 0.000029 > Total force = 0.071297 Total SCF correction = 0.000042 > Total force = 0.075401 Total SCF correction = 0.000020 > Total force = 0.080403 Total SCF correction = 0.000064 > Total force = 0.086012 Total SCF correction = 0.000030 > Total force = 0.091511 Total SCF correction = 0.000033 > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum 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