P2Y and SPIN

[marco.govoni]

Dear YAMBO developers,

I would like to run P2Y on a spin-polarized system.
This is contained in the output of my non-self-consistent calculation:

Code: Select all

          k = 0.0000 0.0000 0.0000     band energies (ev):

    -9.0840  -9.0840  -9.0840  -9.0840  -9.0840  -9.0840  -8.9815  -8.9815
    -8.9815  -8.9815  -5.2677  -5.2677   6.3682   6.3682   6.3682   6.3682
     6.3682   6.3682   6.3792   6.3792  10.1578  10.1578  10.1578  10.1578
    10.1578  10.1578  14.0564  14.0564  16.1538  16.1538  16.1538  16.1538
    16.7874  16.7874  16.7874  16.7874  16.7874  16.7874  19.0500  19.0500
    27.7204  27.7204  27.7204  27.7204  27.7204  27.7204  30.2887  30.2887
    30.2887  30.2887  30.2887  30.2887  30.4757  30.4757  30.4757  30.4757
    30.4757  30.4757  31.7307  31.7307  31.7307  31.7307  37.3278  37.3278
    39.4511  39.4511  39.4511  39.4511  39.4511  39.4511  40.7486  40.7486
    40.7486  40.7486  42.3634  42.3634  42.3634  42.3634  42.3634  42.3634
    42.6256  42.6256  42.7820  42.7820  42.7820  42.7820  42.7820  42.7820
    43.8169  43.8169  43.8169  43.8169  43.8169  43.8169  43.9464  43.9464
    43.9464  43.9464  43.9464  43.9464

     occupation numbers
     0.0029   0.0029   0.0029   0.0029   0.0029   0.0029   0.0029   0.0029
     0.0029   0.0029   0.0029   0.0029   0.0029   0.0029   0.0029   0.0029
     0.0029   0.0029   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000

where you can see from occupation numbers that the Fermi energy is about 6.3682 and that I have 18 valence bands.
Instead I find this in the r_setup file:

Code: Select all

[RD./SAVE//ns.db1]------------------------------------------
  Bands                           : 100
  K-points                        : 20
  G-vectors             [RL space]:  5715
  Components       [wavefunctions]:  4666
  Symmetries       [spatial+T-rev]:  48
  Spinor components               : 1
  Spin polarizations              : 1
  Temperature                 [ev]: 0.000000
  Electrons                       : 18.00000
  WF G-vectors                    :  5715
  Max atoms/species               : 1
  No. of atom species             : 2
 - S/N 000722 ---------------------------- v.03.02.02 r.633 -

[...]

  [WARNING]Non zero Temp. is still unsupported in this version
  Fermi Level        [ev]:-8.972655
  Electronic Temp. [ev K]:0.3700E-2  42.94
  Bosonic    Temp. [ev K]:0.3700E-2  42.94
  States summary         : Full        Metallic    Empty
                           0001-0006   0007-0010   0011-0100
  N of e- - Metallic occ.: 18.00001   1.51956
  X BZ K-points :  343

  Energy unit is electronVolt [eV]

  *X* K [1] : 0.000000  0.000000  0.000000 (iku) * Comp.s 4645 * weight    0.0029
  E   -0.1113   -0.1113   -0.1113   -0.1113   -0.1113   -0.1113   -0.0088   -0.0088
  E -.8839E-2 -.8839E-2  3.705     3.705     15.34     15.34     15.34     15.34
  E  15.34085  15.34085  15.35187  15.35187  19.13041  19.13041  19.13041  19.13041
  E  19.13041  19.13041  23.02908  23.02908  25.12650  25.12650  25.12650  25.12650
  E  25.76004  25.76004  25.76004  25.76004  25.76004  25.76004  28.02268  28.02268
  E  36.69303  36.69303  36.69303  36.69303  36.69303  36.69303  39.26138  39.26138
  E  39.26138  39.26138  39.26138  39.26138  39.44835  39.44835  39.44835  39.44835
  E  39.44835  39.44835  40.70335  40.70335  40.70335  40.70335  46.30046  46.30046
  E  48.42379  48.42379  48.42379  48.42379  48.42379  48.42379  49.72121  49.72121
  E  49.72121  49.72121  51.33605  51.33605  51.33605  51.33605  51.33605  51.33605

Fermi energy is wrongly set to -8.972655 and bands from 11 to 100 are interpreted as empty (instead of 19-100).
Is there any flag, that I missed, to tell P2Y that the max occupation of my bands is 1.0 and not 2.0?
Thanks,

Marco

[andrea marini]

Marco, unfortunately there is no SPIN support in the GPL version and, for the moment, we are not planning to release this feature. It will be done, hopefully, in the near future.

Andrea