[QE-users] Lowdin charge not equal to the total number of electrons

Thu Aug 16 00:11:57 CEST 2018

0.0244 * 166 = 4.0504 ... i guess this is what it is.

stefano


On 15/08/2018 22:56, Fernando Soto wrote:
>
> I want to calculate the Lowdin charges in my system (see input info. 
> below) using espresso-5.4.0. The total number of electrons in my 
> system is 166 |e| but according to the Lowdin charges the number of 
> electrons in my system is close to 162 |e|. That is, I am missing 
> approximately 4 electrons. So, why is the sum of partial Lowdin 
> charges not equal to the total charge?
>
> I am aware that the missing charge may be delocalized (see link 
> below). But since my spilling parameter is 0.0244 I was expecting the 
> Lowdin charge to be close to 166 |e|, not missing 4 |e|.
> https://www.quantum-espresso.org/resources/faq/self-consistency#6.6
>
> Any help with this issue is much appreciated.
> Thanks,
> Fernando A. Soto
> Postdoctoral Research Associate
> Texas A&M University
>
> Pseudopotentials:
> Li.pbe-s-kjpaw_psl.0.2.1.UPF
> F.pbe-n-kjpaw_psl.0.1.UPF
> N.pbe-n-kjpaw_psl.0.1.UPF
> O.pbe-n-kjpaw_psl.0.1.UPF
> S.pbe-n-kjpaw_psl.0.1.UPF
>
> &CONTROL
>  calculation = 'scf',
>  disk_io='low'
>  pseudo_dir = 'xxx',
>  outdir = 'xxx',
>  tefield = .true.,
>  dipfield = .true.,
> /
> &SYSTEM
>  ibrav=0,
>  nat=46, ntyp=5,
>  ecutwfc = 80,
>  ecutrho = 800,
>  occupations = 'smearing',
>  smearing = 'gaussian',
>  degauss = 0.014,
>  nosym = .true.,
>  edir = 3,
>  eamp = 0.001,
>  emaxpos = 0.90,
>  eopreg = 0.05,
> /
> &ELECTRONS
>   conv_thr    = 7.35E-05,
>   mixing_beta = 0.3D0,
> /
> &CELL
> /
> ATOMIC_SPECIES
>   Li 6.941d0  Li.pbe-s-kjpaw_psl.0.2.1.UPF
>   F  18.998d0 F.pbe-n-kjpaw_psl.0.1.UPF
>   O  8.0d0    O.pbe-n-kjpaw_psl.0.1.UPF
>   S  30.973d0 S.pbe-n-kjpaw_psl.0.1.UPF
>   N  14.0067d0 N.pbe-n-kjpaw_psl.0.1.UPF
>
> CELL_PARAMETERS angstrom
> 10.5276002884         0.0000000000         0.0000000000
> 0.0000000000        10.5276002884         0.0000000000
> 0.0000000000         0.0000000000        32.0183982849
>
> ATOMIC_POSITIONS angstrom
> Li       5.265484338   4.719733776  22.007205940    0  0   0
> Li       5.264957870   8.188788801  21.994077740    0  0   0
> Li       1.772531993   1.202041387  21.983833210    0  0   0
> Li       8.757805267   1.201620260  21.981911400    0  0   0
> Li       8.741592708   4.694046373  21.975506660    0  0   0
> Li       1.788955076   4.694362316  21.974546710    0  0   0
> Li       8.755489187   8.227424854  21.972945530    0  0   0
> Li       1.775479802   8.227319435  21.972306200    0  0   0
> Li       5.264432031   1.212674270  21.968143880    0  0   0
> Li       7.015908623   6.457525041  20.272768900    0  0   0
> Li       3.515060366   6.457103365  20.272129570    0  0   0
> Li       6.998117289   2.968783337  20.245873180    0  0   0
> Li       3.532009917   2.969098966  20.245233850    0  0   0
> Li       3.525588145   9.962899725  20.240750910    0  0   0
> Li       7.003696337   9.962689515  20.240750910    0  0   0
> Li       0.002000244   2.927304423  20.236267980    0  0   0
> Li       0.000842208   6.459209234  20.234666790    0  0   0
> Li       0.002631900  10.005746890  20.228263960    0  0   0
> Li       8.560136239   4.727283938  18.193254470
> Li       2.409090639   5.247078089  18.135019876
> Li       9.338356878   1.232441496  18.315151690
> Li       9.301720965   8.404424023  18.064318334
> Li       1.900450217   1.462959364  18.278036192
> Li       1.569486464   8.247262181  18.418232045
> Li       5.126232747   8.513706494  18.113903613
> Li       5.540135528   1.547095495  18.020268176
> Li       5.422547465   4.705484378  18.608713439
> Li       0.132063306  10.636744925  16.055070194
> Li       0.136769188   3.411757549  16.928096549
> Li       6.773427219   6.433991188  16.656220542
> Li       3.496746817   6.764292996  15.782209259
> Li      10.548369731   6.741043353  16.078376653
> Li       3.368232699   9.954133073  16.503248574
> Li       7.273469732   9.978166702  15.942689502
> Li       7.936998222   2.460042680  16.467257451
> Li       3.168125695   2.695451737  16.284299947
> Li       5.492631088   3.473792016  15.756491939
> F        7.067605427   2.777657263  11.877296164
> F        4.032991602   6.088199959  14.258992850
> O        3.936147062   3.181492237  14.493789613
> O        6.634146778   3.412806352  14.312769529
> O        7.499204696   5.058340086  12.671275898
> O        2.588481881   4.134972702  12.524475689
> S        6.580790466   3.980834432  12.891680874
> S        3.823265586   4.235478859  13.273917402
> N        5.156903210   4.088811602  12.210249283
>
> K_POINTS (gamma)
>
>
> &projwfc
>     prefix = 'pwscf'
>     outdir = 'xxx'
>     ngauss = 0,
>     degauss = 0.01,
>     DeltaE = 0.01,
>  /
>
>
>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

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