Dear Wang, the "prefix" tag in your scf and projwfc input file, must be the same.
Best Dr. Arles V. Gil Rebaza IFLP - Argentina. El sábado, 17 de junio de 2017, Wang Beizhou <[email protected]> escribió: > Dear all, > > > > I encountered a problem when I calculated lowdin charges for MoS2 edge > using projwfc.x of QE-5.4.0 . Part of the results was shown below: > > ------------------------------------------------------------------- > > Atom # 69: total charge = 5.7346, s = 1.5888, p = 4.1458, d = > 0.0000, > > Atom # 70: total charge = 5.7839, s = 1.6118, p = 4.1721, d = > 0.0000, > > Atom # 71: total charge = 14.2310, s = 2.3482, p = 6.8669, d = > 5.0159, > > Atom # 72: total charge = 14.4296, s = 2.2972, p = 6.9909, d = > 5.1415, > > Atom # 73: total charge = 5.8638, s = 1.6250, p = 4.2388, d = > 0.0000, > > Atom # 74: total charge = 5.6876, s = 1.5856, p = 4.1019, d = > 0.0000, > > Atom # 75: total charge = 5.6885, s = 1.5857, p = 4.1028, d = > 0.0000, > > Atom # 76: total charge = 14.4255, s = 2.3021, p = 6.9983, d = > 5.1251, > > Atom # 77: total charge = 14.3017, s = 2.3619, p = 6.9347, d = > 5.0051, > > ------------------------------------------------------------------------ > > As you could see from the results above, the charges for Mo atom(#71) is > 14-14.2310<0 while charges of S atom(#70) is 6- 5.7839>0. This is weird and > abnormal. I have also tested MoS2 cluster and the results seemed to be > reasonable. The input files for SCF and lowdin charges calculations were > shown below: > > ------------------------------------------------ > > &CONTROL > > calculation='scf', > > restart_mode='from_scratch', > > nstep=55, > > iprint=10, > > etot_conv_thr=1.94d-04, > > forc_conv_thr=1.94d-03, > > pseudo_dir="/disk/rdisk09/upf_files", > > disk_io='low', > > wf_collect=.true. > > outdir='/disk/rdisk09/pw-wfc', > > prefix='pure', > > max_seconds=1700.0D5, > > / > > > > &SYSTEM > > ibrav=0, > > nat=96, > > ntyp=2, > > ! nbnd=230, > > ecutwfc=30, > > ecutrho=240, > > nspin=1, > > input_dft='pbe', > > occupations='smearing', > > smearing='gaussian' > > degauss=2d-03, > > / > > > > &ELECTRONS > > conv_thr=1d-06, > > diago_david_ndim=6, > > mixing_mode='local-TF', > > mixing_ndim=20, > > mixing_beta=0.2d0, > > electron_maxstep=150, > > / > > > > &IONS > > ion_dynamics='bfgs', > > upscale=10.0, > > ! trust_radius_ini=0.756d0, > > ! trust_radius_min=0.378d0, > > ! trust_radius_max=0.945d0, > > / > > > > ATOMIC_SPECIES > > Mo 1.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF > > S 1.0 S.pbe-n-rrkjus_psl.0.1.UPF > > > > CELL_PARAMETERS {bohr} > > 37.03839294358365 0.00000000000000 0.00000000000000 > > 0.00000000000000 47.78739424883790 0.00000000000000 > > 0.00000000000000 0.00000000000000 22.03604620987204 > > > > ATOMIC_POSITIONS {bohr} > > Mo 16.178904896 0.021011000 16.923677623 > > Mo 21.147881968 2.974967793 16.894101816 > > …… > > …… > > S 35.139272622 41.823716049 16.906787202 > > S 35.111475195 47.636308872 17.054520301 > > > > K_POINTS gamma > > ------------------------------------------------------------ > ------------------ > > &PROJWFC > > outdir='/nfs/disk2/beizhwang3/software/pw-wfc' > > prefix='pure-0H' > > Emin=-20.0, Emax=20.0, DeltaE=0.01 > > ngauss=0, degauss=0.002 > > / > > ------------------------------------------------------------ > ------------------- > > Any advice will be appreciated. Thanks for your kind attention! > > > > Best, > > > > Beizhou Wang > > City University of Hong Kong > -- ###---------> Arles V. <---------###
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