Dear kanak Ecutwfc is too small. Find the optimal value. Set ecutrho = 5*ecutwfc. Set mixing mode local TF because of inhomogenity. Set conv thr of order 10^-9set dt= 20
Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 On Jul 25, 2015 5:59 PM, "Kanak Datta" <kanakee...@gmail.com> wrote: > Dear researchers > > For BFGS relaxation of bilayer WS2..I have been using the following code... > &CONTROL > calculation = 'relax', > restart_mode = 'from_scratch', > outdir = 'D:\QuantumEspresso\Quantum ESPRESSO 64-bit > 5.1.2-mpich2\WS2Bilayer\outdir', > prefix = 'WS2Bilayer', > / > &SYSTEM > ibrav = 0, > a = 1.86, > nat = 6, > ntyp = 2, > occupations = 'smearing', > smearing = 'methfessel-paxton', > degauss = 0.001, > nspin=2, > ecutwfc = 20, > ecutrho = 160, > nbnd = 30, > starting_magnetization=0.6, > / > > &ELECTRONS > conv_thr = 1.0d-5, > mixing_mode = 'plain', > mixing_beta = 0.7, > diagonalization = 'david', > diago_full_acc = .true. > / > &IONS > ion_dynamics = 'bfgs', > pot_extrapolation = 'second_order', > wfc_extrapolation = 'second_order', > upscale = 100, > / > CELL_PARAMETERS > 1.5 0.8660254038 0.00000 > 1.5 -0.8660254038 0.00000 > 0.0000 0.00000 15.0 > ATOMIC_SPECIES > W 183.84 W.pbe-hgh.UPF > S 32.066 S.pbe-hgh.UPF > ATOMIC_POSITIONS (angstrom) > S 0.000000000 0.000000000 5.15 > S 0.000000000 0.000000000 2 > W 1.818653348 0.000000000 3.575 > S 0.000000000 0.000000000 8.6 > S 0.000000000 0.000000000 10.175 > W 1.818653348 0.000000000 11.75 > K_POINTS {automatic} > 24 24 1 0 0 0 > > > 1. I just wanted to know whether the cutoff values are ok or not.......As > I am from EEE background..I have very little knowledge on these things..... > 2. Besides should the van der waals corrections be applied in relaxation > part from the beginning? > > Thanks in advance. > > Sincerely yours > kanak > BUET > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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