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

[Paolo Giannozzi]

On Tue, May 11, 2021 at 7:42 AM 石川 裕騎 / Ishikawa，Yuki <
yuki_ishikawa at todakogyo.co.jp> wrote:

>
>
> I have been trying to run a scf calculation with PWSCF v.6.6,
>
> using the use_wannier = .true. and U_projection_type = ‘ortho-atomic’
>
> in order to get satwfc files for pw4gww.x.
>

I don't think that the two options "use_wannier" and  "U_projection_type"
can be activated at the same time. One computes atomic S\psi, the other one
uses the same as work space and deallocates them

Paolo

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.
>
>
>
>
> _______________________________________________
> developers mailing list
> developers at lists.quantum-espresso.org
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>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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