Dear Dr. Arles V. Gil Rebaza， Thanks for your reply. The prefix tags should not be the reason because I have remove some part of prefix in scf input file just for privacy and forgot to change it in lowdin charge input file. Anyway, all the prefix and outdir tags should be same in real calculations.
Best, Beizhou -------- 原始信息 -------- 由： "Arles V. Gil Rebaza" <[email protected]> 日期: 2017/6/18 05:31 (GMT+08:00) 收件人： PWSCF Forum <[email protected]> 主题： Re: [Pw_forum] Strange Lowdin Charges 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]<mailto:[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' 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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