[Wannier] Symmetry-adapted Wannierization aborts
a3almuta at uwaterloo.ca
a3almuta at uwaterloo.ca
Mon Jun 12 00:22:27 CEST 2017
Hello S. Jang,
I have faced similar issue before. I fixed it by changing the lines
1704 to 1710 from the pw2wannier90 from:
-----
! gather among all the CPUs
CALL gather_grid(dffts, psic, temppsic_all)
! apply rotation
!psic_all(1:nxxs) = temppsic_all(rir(1:nxxs,isym))
psic_all(rir(1:nxxs,isym)) = temppsic_all(1:nxxs)
! scatter back a piece to each CPU
CALL scatter_grid(dffts, psic_all, pic)
-----
to
-----
! gather among all the CPUs
!CALL gather_grid(dffts, psic, temppsic_all)
! apply rotation
!psic_all(1:nxxs) = temppsic_all(rir(1:nxxs,isym))
!psic_all(rir(1:nxxs,isym)) = temppsic_all(1:nxxs)
psic(rir(1:nxxs,isym)) = psic(1:nxxs)
! scatter back a piece to each CPU
!CALL scatter_grid(dffts, psic_all, pic)
----
However, since I didn't need symmetry adapted model in my work I
didn't check if it is the correct way to fix it. So I can't guarantee
it is the correct fix for it.
Best wishes,
AbdulAziz AlMutairi
Research assistant
The department of Electrical and Computer Engineering
University of Waterloo
Quoting Seonghoon Jang <jss2142 at gmail.com>:
> Dear all,
>
> When I performed "/wannier90-2.1.0/examples/example22/s_at_0.25", I
> was encountered by the error msg "Error in routine gather_grid (1): do
> not use in serial execution" (I attach he output file as below).
> Other examples without read_symmetry work fine, but it never works.
> Do you have any ideas what's going on? Maybe is it due to just poor
> configuration when installing?
>
>
> Program PW2WANNIER v.6.1 (svn rev. 13369) starts on 11Jun2017
> at 17:57:13
>
> This program is part of the open-source Quantum ESPRESSO suite
> for quantum simulation of materials; please cite
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> URL http://www.quantum-espresso.org",
> in publications or presentations arising from this work. More details at
> http://www.quantum-espresso.org/quote
>
> Serial version
>
> Reading nscf_save data
>
> Reading data from directory:
> ./work/Cu.save
>
> Info: using nr1, nr2, nr3 values from input
>
> Info: using nr1, nr2, nr3 values from input
>
> IMPORTANT: XC functional enforced from input :
> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
> Any further DFT definition will be discarded
> Please, verify this is what you really want
>
> file Cu.pbe-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 4S
> 3D renormalized
>
> G-vector sticks info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth PW
> Sum 241 223 85 2445 2229 531
>
>
> Check: negative/imaginary core charge= -0.000250 0.000000
>
> Spin CASE ( default = unpolarized )
>
> Wannier mode is: standalone
>
> -----------------
> *** Reading nnkp
> -----------------
>
> Checking info from wannier.nnkp file
>
> - Real lattice is ok
> - Reciprocal lattice is ok
> - K-points are ok
> - Number of wannier functions is ok ( 6)
> - All guiding functions are given
>
> Projections:
> -0.250000 0.250000 0.250000 0 1 1 1.000000
> 0.000000 0.000000 0.000000 2 1 1 1.000000
> 0.000000 0.000000 0.000000 2 2 1 1.000000
> 0.000000 0.000000 0.000000 2 3 1 1.000000
> 0.000000 0.000000 0.000000 2 4 1 1.000000
> 0.000000 0.000000 0.000000 2 5 1 1.000000
>
> Reading data about k-point neighbours
>
> All neighbours are found
>
> Opening pp-files
>
>
> ----------------
> *** Compute DMN
> ----------------
>
> Reading symmetry from file Cu.sym
>
> Input symmetry is different from crystal symmetry
>
> Number of symmetry operators = 24
> 1-th symmetry operators is
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 0.0000000 0.0000000 0.0000000
> 2-th symmetry operators is
> -1.0000000 0.0000000 0.0000000
> 0.0000000 -1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 0.0000000 0.0000000 0.0000000
> 3-th symmetry operators is
> -1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 -1.0000000
> 0.0000000 0.0000000 0.0000000
> 4-th symmetry operators is
> 1.0000000 0.0000000 0.0000000
> 0.0000000 -1.0000000 0.0000000
> 0.0000000 0.0000000 -1.0000000
> 0.0000000 0.0000000 0.0000000
> 5-th symmetry operators is
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 6-th symmetry operators is
> 0.0000000 0.0000000 -1.0000000
> -1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 7-th symmetry operators is
> 0.0000000 0.0000000 -1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 -1.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 8-th symmetry operators is
> 0.0000000 0.0000000 1.0000000
> -1.0000000 0.0000000 0.0000000
> 0.0000000 -1.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 9-th symmetry operators is
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 10-th symmetry operators is
> 0.0000000 -1.0000000 0.0000000
> 0.0000000 0.0000000 -1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 11-th symmetry operators is
> 0.0000000 -1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> -1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 12-th symmetry operators is
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 -1.0000000
> -1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 13-th symmetry operators is
> 0.0000000 -1.0000000 0.0000000
> -1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 0.0000000 0.0000000 0.0000000
> 14-th symmetry operators is
> 0.0000000 1.0000000 0.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 0.0000000 0.0000000 0.0000000
> 15-th symmetry operators is
> 0.0000000 1.0000000 0.0000000
> -1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 -1.0000000
> 0.0000000 0.0000000 0.0000000
> 16-th symmetry operators is
> 0.0000000 -1.0000000 0.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 -1.0000000
> 0.0000000 0.0000000 0.0000000
> 17-th symmetry operators is
> 0.0000000 0.0000000 -1.0000000
> 0.0000000 1.0000000 0.0000000
> -1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 18-th symmetry operators is
> 0.0000000 0.0000000 1.0000000
> 0.0000000 1.0000000 0.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 19-th symmetry operators is
> 0.0000000 0.0000000 1.0000000
> 0.0000000 -1.0000000 0.0000000
> -1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 20-th symmetry operators is
> 0.0000000 0.0000000 -1.0000000
> 0.0000000 -1.0000000 0.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 21-th symmetry operators is
> 1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 -1.0000000
> 0.0000000 -1.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 22-th symmetry operators is
> 1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 23-th symmetry operators is
> -1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 0.0000000 -1.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 24-th symmetry operators is
> -1.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 -1.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
>
>
> DMN(d_matrix_wann): nir = 10
> 1 2 3 4 5 6 7 8
> 9 10
> DMN(d_matrix_wann) calculated
>
>
> DMN(d_matrix_band): nir = 10
> 1
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine gather_grid (1):
> do not use in serial execution
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ..
>
>
>
>
>
> Sincerely,
> Seong-Hoon Jang
>
> ==========================
> Seong-Hoon Jang
> Research Student
>
> Motome Group,
> Department of Applied Physics,
> University of Tokyo, Hongo 7-3-1,
> Bunkyo-ku, Tokyo 113-8656, JAPAN
> TEL?+81-70-2193-3176
> ==========================
> _______________________________________________
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> Wannier at quantum-espresso.org
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