[Pw_forum] Strange Lowdin Charges

[Arles V. Gil Rebaza]

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 <magicmonk at hotmail.com>
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
>


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