[QE-users] Is it possible to compute spin Hall conductivity using Quantum Espresso and Wannier90 interface?

[Sayantika Bhowal]

Hi All,

I have calculated anomalous Hall conductivity using Quantum Espresso and
Wannier90. Is it also possible to calculate the spin Hall conductivity
using Wannier90 interface?

If yes, can you please suggest some reference or the useful tags that I
should look at. I have searched the Wannier90 forum as well as the manual.
I could not find anything regarding this, however some papers have reported
calculation of spin Hall conductivity using Wannier90 interface. May be I
am missing something. Any suggestion will helpful.

Thanking You,


Sayantika Bhowal

Post Doctoral Research Associate

University of Missouri, Columbia, USA
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Re: [QE-users] unable to open the output file of vc relax in xcrysden while performing calculation for slab

[Hari Paudyal]

Hi Priyanka,

If you provide your input/output file then it would be easy to figure out
the problem exactly. This time I can only guess based on my experience
using xcrysden. In each bfgs step you get lattice parameters and atomic
position written in the output of vc-relax, I think you are missing those
information. You can check your output if the system is relaxed correctly
writing the output. Let us know, if any.

Best,
Hari Paudyal
SUNY Binghamton, NY

On Tue, Sep 25, 2018 at 4:41 AM Priyanka Makkar <
p20170...@goa.bits-pilani.ac.in> wrote:

> Hello all,
> I am doing the calculation for making a slab of MnFe2O4 but the output
> file is not opening in xcrysden after vc relax. It is giving the following
> error as shown below. kindly help in getting the solution.
>
> Your reply will be grateful.
>
>
>
>Operating system : Linux
> [p20170414@kosambi ~]$ Package ImageMagick's convert: /usr/bin/convert
> Package ImageMagick's import: /usr/bin/import
> Package Xwd: /usr/bin/xwd
> Executing: /opt/apps/xcrysden/bin/ftnunit
> PWSCF version of the output: 6.1
> TEXT-WIDGET: .a1.f1.t
> PWSCF version of the output: 6.1
> TEXT-WIDGET: .a2.f1.t
> Executing: /usr/bin/gawk -f /opt/apps/xcrysden/Awk/pwo_coortype.awk
> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out
> ctypes = 0
> pwOutputPresetWhat: /opt/apps/xcrysden/scripts/pwo2xsf.sh --latestcoor
> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out
> Executing: sh /opt/apps/xcrysden/scripts/pwo2xsf.sh --latestcoor
> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out > pwo2xsf.xsf
> Executing: sh /opt/apps/xcrysden/scripts/dummy.sh
> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out
> Number of Atoms:  0
> Number of Frames: 0
> Estimated number of bonds = 0
> sInfo(dim) = 0; periodic(dim) = 0
>
>
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[QE-users] Wannier90

[Ubaid Mohd]

Dear experts,
 I am using wannier90 to calculate the transport properties. From the
tutorial, I found that the number of bands must be either equal to or more
than the number of wannier functions. In my problem, I can change the
number of wannier functions by changing the projection e.g, l=0,1,..etc.
But for each value of l=0,1,.., the number of bands are same. Then, for
more wannier functions how can we satisfy the condition related to the
number of bands?
Also, I am using K_points crystal (16 k-points) in my nscf input file but
output nscf file is giving 20 k points. I have to use same 16 k points
(grid 4x4x1) for wannier inputs but the difference between the k points (in
and output of nscf) creating the error. How to deal with this problem?
thanks and regards
*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*
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Re: [QE-users] Error in ph.x: wrong representation

[Noé Mascello]

Hi Paolo

It should be P4/ncc (#130). I checked it with FINDSYM from the ISOTROPY 
suite.


Regards,

Noé


Am 25.09.2018 um 10:38 schrieb Paolo Giannozzi:
It might be yet another case of "quasi-symmetric" system. What is the 
expected symetry group of your material?


Paolo

On Mon, Sep 24, 2018 at 12:07 AM, Noé Mascello > wrote:


Dear Quantum Espresso community,

I have a structure where the phonon calculation for a single
irreducible q-point fails (it works for all other q-points),
rendering the error:

/Error in routine set_irr_sym_new/

/wrong representation/

I am using version 6.2.1.

I've seen that this problem has come up before but there wasn't
always a working solution for it.

I have tried increasing the threshold which sends the error in
set_irr_sym.f90 as sometimes suggested.

I have also tried generating different random matrices (created by
random_matrix_new()) by changing the random number generator seed,
using uniformly distributed numbers

and using normally distributed random numbers with different mean
value and variance. Unfortunately, I always get the same error at
this q-point. I also had no success with changing all

atom positions slightly.

I'd be thankful for any other suggestions.


Cheers,

Noé Mascello

ETH Zurich




scf input


    calculation   = 'scf'
    restart_mode  = 'from_scratch'
    prefix    = 'P4ncc_00'
    pseudo_dir    = '/pps'
    outdir    = './'
/

    ibrav   = 6
    A   = 5.28231
    B   = 5.28231
    C   = 7.84336
    cosAB   = 0
    cosAC   = 0
    cosBC   = 0
    nat = 16
    ntyp    = 2
    ecutwfc = 90
    occupations = 'smearing'
    degauss = 7.35d-4

/

    conv_thr    = 1.0d-8
    diagonalization = 'cg'
/

ATOMIC_SPECIES
W 183.84 W_ONCV_PBE-1.1.upf
O 15.9994 O_ONCV_PBE-1.0.upf


ATOMIC_POSITIONS crystal
 W 0.25000 0.25000 0.21969
 W 0.74977 0.74977 0.78031
 W 0.74977 0.74977 0.280300031
 W 0.25000 0.25000 0.719699969
 O 0.25000 0.25000 0.493539985
 O 0.74977 0.74977 0.506460015
 O 0.74977 0.74977 0.006460011
 O 0.25000 0.25000 0.993540015
 O 0.460340007 0.539659993 0.25000
 O 0.539659993 0.460340007 0.74985
 O 0.039660007 0.960340007 0.25000
 O 0.960340007 0.039659976 0.74985
 O 0.960340007 0.460340007 0.25000
 O 0.039659976 0.539659993 0.74985
 O 0.539659993 0.039660007 0.25000
 O 0.460340007 0.960340007 0.74985

K_POINTS automatic
8 8 6 0 0 0

___

ph.x input (2nd q-point):



    prefix   = 'P4ncc_00'
    outdir   = './q2'
    fildyn   = 'P4ncc_00.dyn'
    fildvscf = 'dvscf'
    ldisp    = .true.
    nq1  = 4
    nq2  = 4
    nq3  = 3
    asr  = .true.
    tr2_ph   = 1.0d-14
    start_q = 2
    last_q = 2
    recover = .true.
    search_sym = .false.
/





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--
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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Re: [QE-users] Error in ph.x: wrong representation

[Paolo Giannozzi]

It might be yet another case of "quasi-symmetric" system. What is the
expected symetry group of your material?

Paolo

On Mon, Sep 24, 2018 at 12:07 AM, Noé Mascello  wrote:

> Dear Quantum Espresso community,
>
> I have a structure where the phonon calculation for a single irreducible
> q-point fails (it works for all other q-points), rendering the error:
>
> *Error in routine set_irr_sym_new*
>
> *wrong representation*
>
> I am using version 6.2.1.
>
> I've seen that this problem has come up before but there wasn't always a
> working solution for it.
>
> I have tried increasing the threshold which sends the error in
> set_irr_sym.f90 as sometimes suggested.
>
> I have also tried generating different random matrices (created by
> random_matrix_new()) by changing the random number generator seed, using
> uniformly distributed numbers
>
> and using normally distributed random numbers with different mean value
> and variance. Unfortunately, I always get the same error at this q-point. I
> also had no success with changing all
>
> atom positions slightly.
>
> I'd be thankful for any other suggestions.
>
>
> Cheers,
>
> Noé Mascello
>
> ETH Zurich
>
>
> 
>
> scf input
>
> 
> calculation   = 'scf'
> restart_mode  = 'from_scratch'
> prefix= 'P4ncc_00'
> pseudo_dir= '/pps'
> outdir= './'
> /
> 
> ibrav   = 6
> A   = 5.28231
> B   = 5.28231
> C   = 7.84336
> cosAB   = 0
> cosAC   = 0
> cosBC   = 0
> nat = 16
> ntyp= 2
> ecutwfc = 90
> occupations = 'smearing'
> degauss = 7.35d-4
>
> /
> 
> conv_thr= 1.0d-8
> diagonalization = 'cg'
> /
>
> ATOMIC_SPECIES
> W 183.84 W_ONCV_PBE-1.1.upf
> O 15.9994 O_ONCV_PBE-1.0.upf
>
>
> ATOMIC_POSITIONS crystal
>  W 0.25000 0.25000 0.21969
>  W 0.74977 0.74977 0.78031
>  W 0.74977 0.74977 0.280300031
>  W 0.25000 0.25000 0.719699969
>  O 0.25000 0.25000 0.493539985
>  O 0.74977 0.74977 0.506460015
>  O 0.74977 0.74977 0.006460011
>  O 0.25000 0.25000 0.993540015
>  O 0.460340007 0.539659993 0.25000
>  O 0.539659993 0.460340007 0.74985
>  O 0.039660007 0.960340007 0.25000
>  O 0.960340007 0.039659976 0.74985
>  O 0.960340007 0.460340007 0.25000
>  O 0.039659976 0.539659993 0.74985
>  O 0.539659993 0.039660007 0.25000
>  O 0.460340007 0.960340007 0.74985
>
> K_POINTS automatic
> 8 8 6 0 0 0
>
> ___
>
> ph.x input (2nd q-point):
>
>
> 
> prefix   = 'P4ncc_00'
> outdir   = './q2'
> fildyn   = 'P4ncc_00.dyn'
> fildvscf = 'dvscf'
> ldisp= .true.
> nq1  = 4
> nq2  = 4
> nq3  = 3
> asr  = .true.
> tr2_ph   = 1.0d-14
> start_q = 2
> last_q = 2
> recover = .true.
> search_sym = .false.
> /
>
>
>
>
>
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>



-- 
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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[QE-users] unable to open the output file of vc relax in xcrysden while performing calculation for slab

[Priyanka Makkar]

Hello all,
I am doing the calculation for making a slab of MnFe2O4 but the output file
is not opening in xcrysden after vc relax. It is giving the following error
as shown below. kindly help in getting the solution.

Your reply will be grateful.



   Operating system : Linux
[p20170414@kosambi ~]$ Package ImageMagick's convert: /usr/bin/convert
Package ImageMagick's import: /usr/bin/import
Package Xwd: /usr/bin/xwd
Executing: /opt/apps/xcrysden/bin/ftnunit
PWSCF version of the output: 6.1
TEXT-WIDGET: .a1.f1.t
PWSCF version of the output: 6.1
TEXT-WIDGET: .a2.f1.t
Executing: /usr/bin/gawk -f /opt/apps/xcrysden/Awk/pwo_coortype.awk
/home/p20170414/MnF-Slab/MnF-vc-relax.pw.out
ctypes = 0
pwOutputPresetWhat: /opt/apps/xcrysden/scripts/pwo2xsf.sh --latestcoor
/home/p20170414/MnF-Slab/MnF-vc-relax.pw.out
Executing: sh /opt/apps/xcrysden/scripts/pwo2xsf.sh --latestcoor
/home/p20170414/MnF-Slab/MnF-vc-relax.pw.out > pwo2xsf.xsf
Executing: sh /opt/apps/xcrysden/scripts/dummy.sh
/home/p20170414/MnF-Slab/MnF-vc-relax.pw.out
Number of Atoms:  0
Number of Frames: 0
Estimated number of bonds = 0
sInfo(dim) = 0; periodic(dim) = 0
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