[QE-users] DFT+U - error when using the pseudopotential projectors

[Thomas Brumme]

Dear all,

I wanted to try different projectors in my calculations in order to 
estimate their influence and also to
see if this could explain certain differences we see in comparison with 
VASP calculations. I will paste
the input file below. Now, in order to use the pseudos of the pslibary 
and to be sure that the
projectors are there, I recreated the corresponding pseudos, explicitly 
setting lsave_wfc = .true. as
mentioned in the INPUT_PW files. Yet, the calculation does not start but 
stops with this error:

  > QQ_AE matrix:
  0.985684 0.060950 0.000000 0.000000 0.000000 0.000000
  0.060950 0.086116 0.000000 0.000000 0.000000 0.000000
  0.000000 0.000000 0.970171-0.011672 0.000000 0.000000
  0.000000 0.000000-0.011672 0.513952 0.000000 0.000000
  0.000000 0.000000 0.000000 0.000000 0.829735 0.134914
  0.000000 0.000000 0.000000 0.000000 0.134914 0.343559
  nbH=          -1 , lH           2

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine init_q_aeps (1):
      could not set nbH
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...

I could not find anything related to this error in the mailing list. 
Does anyone ever used the pseudo
projectors? Because usually it is suggested to use ortho-atomic... Ah, I 
used the developer version
of QE from yesterday, so it should be pretty recent.

Any help concerning the proper usage of the pseudo projectors in the 
DFT+U approach is highly
appreciated :)

Kind regards

Thomas Brumme


The input:

&control
     calculation='vc-relax'
     restart_mode='from_scratch',
     prefix='CoPS3'
     pseudo_dir = '/home/tbrumme/pseudos/pslibrary.1.0.0/pbesol/'
     outdir='/scratch/ws/0/tbrumme-WSe2_MoSe2/'
     verbosity='high'
     max_seconds=84600,
  /
  &system
     ibrav = 0,
     nat = 20,
     ntyp = 4,
     nspin = 2,
     ecutwfc = 80.0,
     ecutrho = 640.0,
     occupations = 'smearing',
     smearing = 'mv',
     degauss = 0.02,
     starting_magnetization(1) =  2.0,
     starting_magnetization(2) = -2.0,
     vdw_corr = 'grimme-d3'
     dftd3_version = 4
     Hubbard_occ(1,1) = 7.00
     Hubbard_occ(2,1) = 7.00
/
&electrons
     conv_thr =  1.d-8
     mixing_beta = 0.2
     electron_maxstep = 500
/
&ions
/
&cell
/
ATOMIC_SPECIES
Co1  58.93  Co.pbesol-spn-kjpaw_psl.1.0.0.UPF
Co2  58.93  Co.pbesol-spn-kjpaw_psl.1.0.0.UPF
P    30.97   P.pbesol-n-kjpaw_psl.1.0.0.UPF
S    32.06   S.pbesol-n-kjpaw_psl.1.0.0.UPF

K_POINTS {automatic}
6 4 6 0 0 0

CELL_PARAMETERS (angstrom)
   5.8969998360         0.0000000000         0.0000000000
   0.0000000000        10.2159996033         0.0000000000
  -1.9672647655         0.0000000000         6.3670060311
ATOMIC_POSITIONS (angstrom)
Co1      0.000000000         3.394776821         0.000000000
Co2      0.000000000         6.821222782         0.000000000
Co2      2.948499918         8.502776146         0.000000000
Co1      2.948499918         1.713223100         0.000000000
P        0.002085491         0.000000000         1.088757992
P        3.927649736         0.000000000         5.278247833
P        2.950585365         5.107999802         1.088757992
P        0.979149818         5.107999802         5.278247833
S        3.915214777         0.000000000         1.566283464
S        0.014520367         0.000000000         4.800722599
S        0.966715097         5.107999802         1.566283464
S        2.963020086         5.107999802         4.800722599
S        0.992270052         1.715266347         1.559916496
S        2.937465191         8.500733376         4.807089329
S        2.937465191         1.715266347         4.807089329
S        0.992270052         8.500733376         1.559916496
S        3.940770149         6.823265553         1.559916496
S       -0.011034934         3.392733574         4.807089329
S       -0.011034934         6.823265553         4.807089329
S        3.940770149         3.392733574         1.559916496

HUBBARD pseudo
U Co1-3d 5.0
U Co2-3d 5.0


-- 
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - KOE / 103
Bergstr. 66c
01069 Dresden

Tel:  +49 (0)351 463 40844

email: thomas.brumme at tu-dresden.de