[Pw_forum] Bug in a calculation of PDOS in a non-colinear system (igk should be igk_k ?)

[Paolo Giannozzi]

Your idea is very correct. Sorry for the bug and thank you for reporting
this. Attached, the correct (I hope) version of
PP/src/atomic_wfc_nc_proj.f90. In addition to the igk => igk_k change,
there is also a similar npw => ngk change

Paolo

On Wed, Apr 27, 2016 at 6:30 PM, MitsuakiKawamura <
mkawamura at issp.u-tokyo.ac.jp> wrote:

> Dear all QE users and developers
>
> Hello,
>
> When I was performing the calculation of PDOS by using projwfc.x code, I
> found a problem. The calculated system is bcc-Fe with non-colinear
> magnetization. Input files for pw.x and projwfc.x are as follows:
> $ cat scf.in
> &control
>   calculation = 'scf'
>    pseudo_dir = './fe.save',
>        outdir = './',
>        prefix = 'fe'
> wf_collect = .true.
> /
> &system
>         ibrav = 3,
>     celldm(1) = 5.217,
>           nat = 1,
>          ntyp = 1,
>       ecutwfc = 25.0,
>       ecutrho = 200.0,
>        report = 1,
>      noncolin = .true.
>   starting_magnetization(1) = 0.5
>      angle1(1) = 90.0
>      angle2(1) =  0.0
>   occupations = 'smearing',
> smearing = "m-p"
> degauss = 0.05,
> /
> &electrons
>   conv_thr = 1.0e-8
>   mixing_beta = 0.2
> /
> ATOMIC_SPECIES
>   Fe 55.847 Fe.pz-nd-rrkjus.UPF
> ATOMIC_POSITIONS
>   Fe 0.0 0.0 0.0
> K_POINTS automatic
>   8 8 8 0 0 0
>
> $ cat proj.in
> &PROJWFC
> prefix = "fe",
> outdir ="./",
> emin = 14.0,
> emax = 15.0
> deltae = 0.2
> /
>
> And I ran pw.x and proj.x compiled with the ifort15.0.3 + openmpi1.8.8
> as follows:
> mpiexec -np 2 ~/programs/QE/espresso-5.4.0/bin/pw.x -npool 1 -in scf.in
> mpiexec -np 2 ~/programs/QE/espresso-5.4.0/bin/projwfc.x -npool 1 -in
> proj.in
>
> Although pw.x finished normally, projwfc.x stoped with the following error
>   SIGSEGV、segmentation fault occurred
> Image              PC                Routine            Line
> Source
> projwfc.x          00000000009E8591  Unknown               Unknown  Unknown
> projwfc.x          00000000009E6CE7  Unknown               Unknown  Unknown
> libmpi_usempif08.  00002B7532D97952  Unknown               Unknown  Unknown
> libmpi_usempif08.  00002B7532D977A6  Unknown               Unknown  Unknown
> libmpi_usempif08.  00002B7532D85FFC  Unknown               Unknown  Unknown
> libmpi_usempif08.  00002B7532D67198  Unknown               Unknown  Unknown
> libpthread.so.0    00002B7533AE0340  Unknown               Unknown  Unknown
> projwfc.x          0000000000435B2E  atomic_wfc_nc_pro         111
> atomic_wfc_nc_proj.f90
> projwfc.x          000000000040D483  projwave_nc_             1000
> projwfc.f90
> projwfc.x          0000000000407B9B  MAIN__                    182
> projwfc.f90
> projwfc.x          000000000040731E  Unknown               Unknown  Unknown
> libc.so.6          00002B7533D0FEC5  Unknown               Unknown  Unknown
> projwfc.x          0000000000407229  Unknown               Unknown  Unknown
>
> I also ran pw.x and projwfc.x with single process; this finished
> normally but yield PDOS which is different from that of QE5.3.0.
>
> I think this problem may be traced back to the following thing:
> In the change from QE5.3.0 to QE 5.4.0,
> the variable "igk" (indices of PW of each k) in PW/src/atomic_wfc.f90
> becomes "igk_k". However "igk" in PP/src/atomic_wfc_nc_proj.f90 have not
> changed. In fact I can calculate correctly when I apply this kind of
> modification to the atomic_wfc_nc_proj.f90 .
> Is my idea correct ?
>
> Best regards,
> Mitsuaki
>
> --
> ------------------------------------------------------
> Dr. Mitsuaki Kawamura
> Software Advancement Team
> Supercomputer Center
> Materials Design and Characterization Laboratory
> The Institute for Solid State Physics, Kashiwa, Japan
> e-mail : mkawamura at issp.u-tokyo.ac.jp
> ------------------------------------------------------
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> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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