Now it is ok. I just rewrote the position of the first atom and deleted extra spaces between the parameter values. Bests, m.
> Hi again, > To be specific, I include the in and out files: > -------------------------------------------- > &CONTROL > calculation = 'relax' , > restart_mode = 'from_scratch' , > outdir = '/tmp/' , > pseudo_dir = './' , > prefix = 'al' , > forc_conv_thr = 1.d-4 , > ! tstress = .true. , > ! tprnfor = .true. , > / > &SYSTEM > ibrav = 6, > A = 0.28567113959937E+01 , > B = 0.28567113959937E+01 , > C = 32.3200000000000 , > nat = 10, > ntyp = 1 , > ecutwfc = 70.0 , > ecutrho = 200.0 , > occupations = 'smearing' , > degauss = 0.05 , > smearing = 'methfessel-paxton' , > / > &ELECTRONS > electron_maxstep = 200, > conv_thr = 1.d-7 , > mixing_beta = 0.3 , > mixing_ndim = 5, > / > &IONS > bfgs_ndim = 3, > / > ATOMIC_SPECIES > Al 1.0 Al.pz-vbc.UPF > ATOMIC_POSITIONS angstrom > Al 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 > 0 0 0 > Al 1.42835569799683 1.42835569799683 2.02000000000000 > Al 0.000000000000000E+000 0.000000000000000E+000 4.04000000000000 > Al 1.42835569799683 1.42835569799683 6.06000000000000 > Al 0.000000000000000E+000 0.000000000000000E+000 8.08000000000000 > Al 1.42835569799683 1.42835569799683 10.1000000000000 > Al 0.000000000000000E+000 0.000000000000000E+000 12.1200000000000 > Al 1.42835569799683 1.42835569799683 14.1400000000000 > Al 0.000000000000000E+000 0.000000000000000E+000 16.1600000000000 > Al 1.42835569799683 1.42835569799683 18.1800000000000 > K_POINTS automatic > 10 10 1 1 1 1 > ------------------------------------- > > output: > > convergence has been achieved in 14 iterations > > Forces acting on atoms (Ry/au): > > atom 1 type 1 force = 0.00000000 0.00000000 0.00006914 > atom 2 type 1 force = 0.00000000 0.00000000 -0.00007622 > atom 3 type 1 force = 0.00000000 0.00000000 -0.00000979 > atom 4 type 1 force = 0.00000000 0.00000000 0.00000932 > atom 5 type 1 force = 0.00000000 0.00000000 0.00004949 > atom 6 type 1 force = 0.00000000 0.00000000 -0.00004534 > atom 7 type 1 force = 0.00000000 0.00000000 -0.00001505 > atom 8 type 1 force = 0.00000000 0.00000000 0.00001078 > atom 9 type 1 force = 0.00000000 0.00000000 0.00007297 > atom 10 type 1 force = 0.00000000 0.00000000 -0.00006530 > > Total force = 0.000159 Total SCF correction = 0.000092 > SCF correction compared to forces is too large, reduce conv_thr > > bfgs converged in 16 scf cycles and 13 bfgs steps > (criteria: energy < 0.10E-03, force < 0.10E-03) > > End of BFGS Geometry Optimization > > Final energy = -41.8150228286 Ry > Begin final coordinates > > ATOMIC_POSITIONS (angstrom) > Al 0.000000000 0.000000000 0.355841193 > Al 1.428355698 1.428355698 2.318583884 > Al 0.000000000 0.000000000 4.250222911 > Al 1.428355698 1.428355698 6.193971098 > Al 0.000000000 0.000000000 8.120043965 > Al 1.428355698 1.428355698 10.059962875 > Al 0.000000000 0.000000000 11.986071843 > Al 1.428355698 1.428355698 13.929789648 > Al 0.000000000 0.000000000 15.861401102 > Al 1.428355698 1.428355698 17.824111471 > End final coordinates > > > > Best regards, > mahmoud > > > > >> Hi All, >> >> I have performed a simple "relax" job for a few-layered Al slab. The >> input >> file is similar to that in example03 but with an un(?)important >> difference >> that all z-coordinates are positive, starting from z=0.0 for the first >> layer: >> >> Al 0.00000 0.0000000 0.0000000 0 0 0 >> >> I have also constrined this z=0 atom to stay at that position during the >> relaxation. But, at the end all atoms (including the first one) are moved >> in >> the positive z direction. How can I handle it? >> Best regards, >> Mahmoud Payami, AEOI, Tehran, Iran >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
