Dear all,<br><br>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.<br>
<br>Someone would have some suggestion to solve this problem? <br><br>Thanks!<br><br>Best regards,<br>André Luis Martinotto<br><br>Andre Martinotto<br>Email: almartinotto at <a href="http://gmail.com">gmail.com</a><br>Computing Department<br>
Universidade de Caxias do Sul<br>Caxias do Sul - RS, Brazil<br><br><br><br><br>/------------------------------------- input file ---------------------------------------/<br> &CONTROL<br> title = CoSb3 ,<br>
calculation = 'relax',<br> restart_mode = 'restart',<br> wf_collect = .true. ,<br> outdir = '/dados/almartin/est2_a' ,<br> wfcdir = '/dados/almartin/est2_a' ,<br>
pseudo_dir = '/home/u/almartin/cosb3/pseudo' ,<br> prefix = 'est1' ,<br> etot_conv_thr = 1.0D-4 ,<br> forc_conv_thr = 1.0D-3 ,<br> tstress = .true. ,<br>
tprnfor = .true.<br> / <br> &SYSTEM<br> ibrav = 1, <br> A = 8.5012 ,<br> nat = 32,<br> ntyp = 2, <br>
ecutwfc = 30. ,<br> ecutrho = 300 ,<br> input_dft = 'PBE' ,<br> occupations = 'smearing' ,<br> degauss = 0.01 ,<br>
smearing = 'marzari-vanderbilt' ,<br> / <br> &ELECTRONS<br> conv_thr = 1.0D-9 ,<br> startingpot = 'atomic' ,<br> startingwfc = 'atomic' ,<br>
mixing_mode = 'plain' ,<br> mixing_beta = 0.7D0 ,<br> diagonalization = 'david' ,<br> / <br> &IONS <br> ion_dynamics = 'bfgs' ,<br>
ion_positions = 'default' ,<br> / <br>&CELL<br> cell_dynamics = 'bfgs' ,<br> press = 0.D0 ,<br> press_conv_thr = 0.2D0 ,<br> cell_factor = 1.5D0 ,<br>
/<br>ATOMIC_SPECIES<br> Co 58.93300 Co.pbe-nd-rrkjus.UPF<br> Sb 121.76000 Sb.pbe-rrkjus.UPF<br>ATOMIC_POSITIONS crystal<br>Co 0.25 0.25 0.25 1 1 1<br>Co 0.75 0.75 0.25 1 1 1<br>Co 0.75 0.25 0.75 1 1 1<br>
Co 0.25 0.75 0.75 1 1 1<br>Co 0.75 0.75 0.75 1 1 1<br>Co 0.25 0.25 0.75 1 1 1<br>Co 0.25 0.75 0.25 1 1 1<br>Co 0.75 0.25 0.25 1 1 1<br>Sb 0 0.6646 0.8421 1 1 1<br>
Sb 0 0.3354 0.8421 1 1 1<br>Sb 0 0.6646 0.1579 1 1 1<br>Sb 0 0.3354 0.1579 1 1 1<br>Sb 0.8421 0 0.6646 1 1 1<br>Sb 0.6646 0.8421 0 1 1 1<br>Sb 0.8421 0 0.3354 1 1 1<br>
Sb 0.3354 0.8421 0 1 1 1<br>Sb 0.1579 0 0.6646 1 1 1<br>Sb 0.6646 0.1579 0 1 1 1<br>Sb 0.1579 0 0.3354 1 1 1<br>Sb 0. 0. 0. 0 0 0<br>Sb 0.5 0.1646 0.3421 1 1 1<br>
Sb 0.5 0.8354 0.3421 1 1 1<br>Sb 0.5 0.1646 0.6579 1 1 1<br>Sb 0.5 0.8354 0.6579 1 1 1<br>Sb 0.3421 0.5 0.1646 1 1 1<br>Sb 0.1646 0.3421 0.5 1 1 1<br>Sb 0.3421 0.5 0.8354 1 1 1<br>
Sb 0.8354 0.3421 0.5 1 1 1<br>Sb 0.6579 0.5 0.1646 1 1 1<br>Sb 0.1646 0.6579 0.5 1 1 1<br>Sb 0.6579 0.5 0.8354 1 1 1<br>Sb 0.5 0.5 0.5 0 0 0<br>K_POINTS automatic<br>
8 8 8 0 0 0<br><br>/------------------------------------- stress results --------------------------------------/<br><br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 0.77<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 9.48<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 11.91<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 4.78<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= -6.89<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= -2.65<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 1.31<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 5.44<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 2.47<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= -2.82<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= -1.30<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 0.08<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 0.71<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 1.11<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 0.70<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 0.16<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= -0.77<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= -1.30<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= -1.45<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= -1.23<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= -0.56<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 0.39<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 1.24<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 1.92<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 2.18<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 2.16<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 1.82<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 1.35<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 0.75<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= 0.30<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= -0.03<br>
entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= -0.37<br> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P= -0.72<br>
<br>/------------------------------------- force results --------------------------------------/<br><br> Total force = 0.072779 Total SCF correction = 0.000066<br> Total force = 0.053372 Total SCF correction = 0.000053<br>
Total force = 0.044120 Total SCF correction = 0.000023<br> Total force = 0.045980 Total SCF correction = 0.000024<br> Total force = 0.049875 Total SCF correction = 0.000027<br>
Total force = 0.043061 Total SCF correction = 0.000055<br> Total force = 0.033627 Total SCF correction = 0.000027<br> Total force = 0.024939 Total SCF correction = 0.000032<br>
Total force = 0.022018 Total SCF correction = 0.000009<br> Total force = 0.015573 Total SCF correction = 0.000049<br> Total force = 0.013346 Total SCF correction = 0.000039<br>
Total force = 0.010870 Total SCF correction = 0.000017<br> Total force = 0.010344 Total SCF correction = 0.000031<br> Total force = 0.016943 Total SCF correction = 0.000021<br>
Total force = 0.015429 Total SCF correction = 0.000031<br> Total force = 0.013450 Total SCF correction = 0.000013<br> Total force = 0.015799 Total SCF correction = 0.000010<br>
Total force = 0.023243 Total SCF correction = 0.000032<br> Total force = 0.028594 Total SCF correction = 0.000015<br> Total force = 0.038065 Total SCF correction = 0.000030<br>
Total force = 0.044262 Total SCF correction = 0.000073<br> Total force = 0.048789 Total SCF correction = 0.000054<br> Total force = 0.053071 Total SCF correction = 0.000047<br>
Total force = 0.057755 Total SCF correction = 0.000030<br> Total force = 0.061205 Total SCF correction = 0.000057<br> Total force = 0.063732 Total SCF correction = 0.000055<br>
Total force = 0.065333 Total SCF correction = 0.000069<br> Total force = 0.067697 Total SCF correction = 0.000029<br> Total force = 0.071297 Total SCF correction = 0.000042<br>
Total force = 0.075401 Total SCF correction = 0.000020<br> Total force = 0.080403 Total SCF correction = 0.000064<br> Total force = 0.086012 Total SCF correction = 0.000030<br>
Total force = 0.091511 Total SCF correction = 0.000033<br><br>