[QE-developers] Bug for use_wannier=.true. and U_projection_type='ortho-atomic'

[石川 裕騎 / Ishikawa，Yuki]

Dear all,

I have been trying to run a scf calculation with PWSCF v.6.6,
using the use_wannier = .ture. and U_projection_type = ‘ortho-atomic’
in order to get satwfc files for pw4gww.x.
pw.x crashes with an error complaining that an array is not being allocated:
___________________________________________________________________________________
forrtl: severe (151): allocatable array is already allocated
Image              PC                Routine            Line        Source
pw.x               000000000366B39B  Unknown               Unknown  Unknown
pw.x               0000000000B6CC7E  orthouwfc_.a               78  orthoatwfc.f90
pw.x               000000000143D50D  wfcinit_.a                 52  wfcinit.f90
pw.x               00000000008F7375  init_run_.a               119  init_run.f90
pw.x               0000000000F5FFC1  run_pwscf_                128  run_pwscf.f90
pw.x               000000000041629B  MAIN__                    106  pwscf.f90
pw.x               00000000004160E2  Unknown               Unknown  Unknown
libc-2.17.so       00002AE187D863D5  __libc_start_main     Unknown  Unknown
pw.x               0000000000415FE9  Unknown               Unknown  Unknown
___________________________________________________________________________________

The input file is as follows:
______________________________________________________
&control
  prefix        = './',
  outdir        = './',
  verbosity     = 'high',
  calculation   = 'scf',
  restart_mode  = 'from_scratch',
  wf_collect    = .True.,
  pseudo_dir    = '/home/local/pseudo_dojo/nc-sr-04'
  use_wannier    = .true.,
/
&system
  ibrav         = 5,
  celldm(1)     = 10.32799684
  celldm(4)     = 0.55996291
  nat           = 10,
  nspin         = 2,
  tot_magnetization = 0.0,
  starting_magnetization(1) = 0.6,
  starting_magnetization(2) = -0.6,
  starting_magnetization(3) = 0.0,
  lda_plus_u    = .true.,
  Hubbard_U(1)  = 5.3,
  Hubbard_U(2)  = 5.3,
  Hubbard_U(3)  = 0.0,
  U_projection_type  = 'ortho-atomic',
  ntyp          = 3,
  input_dft          = 'pbe',
  ecutwfc       = 25.0,
  ecutrho       = 255.0,
  nosym         = .true.,
  noinv         = .true.,
  tot_charge    = 0.,
/
&electrons
  conv_thr            = 1d-6,
  mixing_beta         = 0.7,
  mixing_ndim         = 8,
  mixing_mode         = 'plain',
  electron_maxstep    = 100,
  diagonalization     = 'david',
  diago_david_ndim    = 10,
  startingwfc            = 'random',
/
&wannier_ac
  plot_wannier = .false.,
  use_energy_int = .false.,
  print_wannier_coeff = .true.,
  nwan = 50
/

ATOMIC_SPECIES
  FE1 55.8452 Fe.upf
  FE2 55.8452 Fe.upf
  O 15.9994 O.upf

ATOMIC_POSITIONS (crystal)
FE1      0.144585600   0.144585693   0.144584311
O        0.749973638   0.053142820   0.446718330
FE2      0.855580129   0.855582133   0.855581453
O        0.249973175   0.946718596   0.553142099
O        0.446718682   0.749973096   0.053142783
O        0.553141069   0.249973464   0.946719545
O        0.053143257   0.446718378   0.749972513
O        0.946718496   0.553142032   0.249973540
FE2      0.355581790   0.355580001   0.355580136
FE1      0.644584162   0.644583784   0.644585288

K_POINTS automatic
4 4 4 1 1 1
______________________________________________________


Best Regards,
--
Yuki Ishikawa
Business Development Division
TODA KOGYO CORP.


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