From altafqau1 at gmail.com  Mon Aug  1 07:37:59 2016
From: altafqau1 at gmail.com (Altaf Ur Rahman)
Date: Mon, 1 Aug 2016 05:37:59 +0000
Subject: [Wannier] (no subject)
Message-ID: <CAFg02JB-muP7PV7a+3AD32WJV8EuzX39MjP6xoFronTg0Q1sLw@mail.gmail.com>

I am trying to compare the band structures generated by PWSCF and by
WANNIER functions. I get basically almost the same structures except that
the positions of the (Gamma, K, M) points that are different. My structure
is hexagonal.  I use the following positions:


K_POINTS crystal_b
4
gG 50
M 50
K 50
gG 1

The positions of Gamma, M, K Gamma are 0, 0.5774, 0.9107, 1.5773 whilst
setting the same path in Wannier win file I get other positions for the
same coordinates almost the double:
0, 1.12655, 1.77696, and 3.07778. Could anyone tell me what is happening?

Altaf Ur Rahman
PhD Student
Computational Condensed Matter Physics
Quaid-i-Azam University Islamabad, Pakistan
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From sudiptakoley20 at gmail.com  Wed Aug  3 09:18:47 2016
From: sudiptakoley20 at gmail.com (sudipta)
Date: Wed, 3 Aug 2016 12:48:47 +0530
Subject: [Wannier] Fwd: Problem getting projections and .mmn file
In-Reply-To: <CAD_DYw2aXk6U-e=qTigk_ERHQ2qLN0CPjU9qX=nQkgJG4TR8pw@mail.gmail.com>
References: <CAD_DYw2aXk6U-e=qTigk_ERHQ2qLN0CPjU9qX=nQkgJG4TR8pw@mail.gmail.com>
Message-ID: <CAD_DYw0UhcKCerYZ3nkXNp-1_RKYbL48ccc9chMvad7HU8u=xQ@mail.gmail.com>

---------- Forwarded message ----------
From: sudipta <sudiptakoley20 at gmail.com>
Date: Wed, Aug 3, 2016 at 12:46 PM
Subject: Problem getting projections and .mmn file
To: wannier at quantum-espresso.org


Dear all,
I am new to quantum espresso with wannier.
I have installed the program and then run all the example. Now I want to
calculate MLWF for FeO for that I have given the input as

# Wannier90 to get nnkp
cat > feo.win << EOF
#num_bands     = 20
num_wann        =  11
num_iter        = 20
wannier_plot    = true

wannier_plot_supercell =3
#bands_plot = true
begin kpoint_path
L 0.5 0.5 0.5 G 0.0 0.0 0.0
G 0.0 0.0 0.0 X 0.5 0.0 0.5
end kpoint_path

begin atoms_frac
 O1  0.25 0.25 0.25
 O1  0.75 0.75 0.75
 Fe1 0.0  0.0  0.0
 Fe2 0.5  0.5  0.5
end atoms_frac

begin projections
Fe1: d
O1: p
end projections

#use_bloch_phases : T

#begin unit_cell_cart
#-1.613990   0.000000   1.613990
# 0.000000   1.613990   1.613990
#-1.613990   1.613990   0.000000
#end unit_cell_cart

begin unit_cell_cart
bohr
-3.05   0.00   3.050
 0.00   3.05   3.050
-3.050   3.050   0.000
end_unit_cell_cart

mp_grid : 4 4 4

begin kpoints
0.0000  0.0000   0.0000
0.0000  0.2500   0.0000
0.0000  0.5000   0.0000
0.0000  0.7500   0.0000
0.2500  0.0000   0.0000
0.2500  0.2500   0.0000
0.2500  0.5000   0.0000
0.2500  0.7500   0.0000
0.5000  0.0000   0.0000
0.5000  0.2500   0.0000
0.5000  0.5000   0.0000
0.5000  0.7500   0.0000
0.7500  0.0000   0.0000
0.7500  0.2500   0.0000
0.7500  0.5000   0.0000
0.7500  0.7500   0.0000
0.0000  0.0000   0.2500
0.0000  0.2500   0.2500
0.0000  0.5000   0.2500
0.0000  0.7500   0.2500
0.2500  0.0000   0.2500
0.2500  0.2500   0.2500
0.2500  0.5000   0.2500
0.2500  0.7500   0.2500
0.5000  0.0000   0.2500
0.5000  0.2500   0.2500
0.5000  0.5000   0.2500
0.5000  0.7500   0.2500
0.7500  0.0000   0.2500
0.7500  0.2500   0.2500
0.7500  0.5000   0.2500
0.7500  0.7500   0.2500
0.0000  0.0000   0.5000
0.0000  0.2500   0.5000
0.0000  0.5000   0.5000
0.0000  0.7500   0.5000
0.2500  0.0000   0.5000
0.2500  0.2500   0.5000
0.2500  0.5000   0.5000
0.2500  0.7500   0.5000
0.5000  0.0000   0.5000
0.5000  0.2500   0.5000
0.5000  0.5000   0.5000
0.5000  0.7500   0.5000
0.7500  0.0000   0.5000
0.7500  0.2500   0.5000
0.7500  0.5000   0.5000
0.7500  0.7500   0.5000
0.0000  0.0000   0.7500
0.0000  0.2500   0.7500
0.0000  0.5000   0.7500
0.0000  0.7500   0.7500
0.2500  0.0000   0.7500
0.2500  0.2500   0.7500
0.2500  0.5000   0.7500
0.2500  0.7500   0.7500
0.5000  0.0000   0.7500
0.5000  0.2500   0.7500
0.5000  0.5000   0.7500
0.5000  0.7500   0.7500
0.7500  0.0000   0.7500
0.7500  0.2500   0.7500
0.7500  0.5000   0.7500
0.7500  0.7500   0.7500
end kpoints

but it is showing following error:
 running wannier90 -pp for feo... done
  running pw2wannier90 in stand-alone mode for
feo...--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
 done
  running wannier90 for feo... Error: Problem opening input file feo.sa.mmn
Error: examine the output/error file for details
 done


Please help.

-- 
Sudipta koley
Department of Physics
IIT KHARAGPUR



-- 
Sudipta koley
Department of Physics
IIT KHARAGPUR
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From kenan.song at icn2.cat  Wed Aug  3 12:09:54 2016
From: kenan.song at icn2.cat (Kenan Song)
Date: Wed, 03 Aug 2016 10:09:54 +0000
Subject: [Wannier] Enquiry about Overlap Marix and Spin texture
Message-ID: <7880295303574e87a96667f880a6cf97@msm001.icn2.net>

Dear All,

I am did the wannierization calculation after I got the band structure from Quantum Espresso (QE) and found that QE band structure matches well with wannier90 band structure. When I check the overlap matrix in .mmn file, I found that some elements are negative. I do not understand why it that. I suppose that it should be an unit matrix. Here is part of the contents in my .mmn file.

Created on 19Jun2016 at 23:49: 0
         120         121           8
    1    1    0    0    1
   -0.172423151726   -0.777230782356
    0.000000000081    0.000000000230
   -0.053930893649    0.068445341672
   -0.201629074020    0.449954402069
    0.113842453921    0.079842505665
    0.164064038114   -0.169387893656
    0.150215952372   -0.018454577526
   -0.015263197051    0.029272508934
    0.068184851651   -0.028368705038

Would anyone give me some explanations on it?

Another issue is that can I get the spin texture from wannier90 code, just like QE. I mean the expectation value of spin vector in x, y and z axis? If so, would you anyone provide any tutorial for it? Thank you very much.

Kind regards,

Kenan Song
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From bhubon1126 at gmail.com  Wed Aug  3 17:11:04 2016
From: bhubon1126 at gmail.com (Bhubon Mech)
Date: Wed, 3 Aug 2016 20:41:04 +0530
Subject: [Wannier] error in running wannier90
Message-ID: <CAGLJ332maDhz+2cLRJKJZgr=vTf__W47DCuUg9mKoaMuAQ0GMg@mail.gmail.com>

Sir
The make file that I have used is:
#===================
# gfortran
#===================
F90 = gfortran

#Add next two lines for parallel postw90. Choose the correct name of the
mpi f90 wrapper
#COMMS  = mpi
#MPIF90 = mpgfortran #mpif90

FCOPTS = -O3
LDOPTS =

#Next two lines are good for debugging
#FCOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs
-Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused
-Wno-character-truncation -O1 -g -fbacktrace
#LDOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs
-Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused
-Wno-character-truncation -O1 -g -fbacktrace


#=======================
# ATLAS Blas and LAPACK
#=======================
#LIBDIR = /usr/local/lib
#LIBS = -L$(LIBDIR)  -llapack -lf77blas -lcblas -latlas


#=======================
# NETLIB LAPACK and BLAS
#=======================
LIBDIR = /usr/bin/gfortran
LIBS = -L$(LIBDIR)  -llapack -lblas



After the make command in terminal i get:

ec at ec-HCL-Desktop:~/wannier90-2.0.1$ make
(cd ./src/obj && make -f ../Makefile.2 serialobjs)
make[1]: Entering directory `/home/ec/wannier90-2.0.1/src/obj'
gfortran  -O3  -c ../constants.F90
gfortran  -O3  -c ../io.F90
gfortran  -O3  -c ../utility.F90
gfortran  -O3  -c ../parameters.F90
gfortran  -O3  -c ../hamiltonian.F90
gfortran  -O3  -c ../overlap.F90
gfortran  -O3  -c ../kmesh.F90
gfortran  -O3  -c ../disentangle.F90
gfortran  -O3  -c ../wannierise.F90
gfortran  -O3  -c ../plot.F90
gfortran  -O3  -c ../transport.F90
make[1]: Leaving directory `/home/ec/wannier90-2.0.1/src/obj'
(cd ./src/obj && make -f ../Makefile.2 wannier)
make[1]: Entering directory `/home/ec/wannier90-2.0.1/src/obj'
gfortran ../wannier_prog.F90  constants.o io.o utility.o parameters.o
hamiltonian.o overlap.o kmesh.o disentangle.o wannierise.o plot.o
transport.o -L/usr/bin/gfortran   -llapack -lblas -o ../../wannier90.x
make[1]: Leaving directory `/home/ec/wannier90-2.0.1/src/obj'
(cd ./src/objp && make -f ../Makefile.2 post)
make[1]: Entering directory `/home/ec/wannier90-2.0.1/src/objp'
gfortran  -O3  -c ../constants.F90
gfortran  -O3  -c ../io.F90
gfortran  -O3  -c ../utility.F90
gfortran  -O3  -c ../parameters.F90
gfortran  -O3  -c ../kmesh.F90
gfortran  -O3  -c ../postw90/comms.F90
gfortran  -O3  -c ../postw90/postw90_common.F90
gfortran  -O3  -c ../postw90/get_oper.F90
gfortran  -O3  -c ../postw90/wan_ham.F90
gfortran  -O3  -c ../postw90/spin.F90
gfortran  -O3  -c ../postw90/dos.F90
gfortran  -O3  -c ../postw90/berry.F90
gfortran  -O3  -c ../postw90/kpath.F90
gfortran  -O3  -c ../postw90/kslice.F90
gfortran  -O3  -c ../postw90/boltzwann.F90
gfortran  -O3  -c ../postw90/geninterp.F90
gfortran ../postw90/postw90.F90   parameters.o kmesh.o io.o comms.o
utility.o get_oper.o constants.o postw90_common.o wan_ham.o spin.o dos.o
berry.o kpath.o kslice.o boltzwann.o geninterp.o -L/usr/bin/gfortran
-llapack -lblas -o ../../postw90.x
make[1]: Leaving directory `/home/ec/wannier90-2.0.1/src/objp'


when I run the wannier code I get the following error:


 ec at ec-HCL-Desktop:~/wannier90-2.0.1$ ./wannier90.x lead
 Error: Problem opening input file lead.win
Error: examine the output/error file for details

The error file is:
Wannier90: Execution started on  3Aug2016 at 20:23:32
 Exiting.......
 Error: Problem opening input file lead.win\

Sir kindly tell me where is the problem that the code is not running



With regards,

Bhubon

-------------------------------
Bhubon Chandra Mech, Research Scholar
Department of Electronics Engineering
Indian School of Mines , Dhanbad - 826004, India
Contact No. +918521783489
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From muthu.physicsmath at gmail.com  Tue Aug 16 06:57:46 2016
From: muthu.physicsmath at gmail.com (Muthu V)
Date: Tue, 16 Aug 2016 10:27:46 +0530
Subject: [Wannier] About boltzwann - reg.,
Message-ID: <CAPKCeTLry8rP-V+kRsXwwDSeFAq+9sfX2NA7jWF7_M4+Bp2Lrw@mail.gmail.com>

Dear Users
I want to calculate transport properties using wannier90. i have output of
vasp code my system. but vasp is compiled without LWANNIER option. is it
possible to generate wannier input file from output files of vasp so i can
further proceed


Thank you

=========================================
Muthu V
Indira Gandhi Center for Atomic Research
India
=========================================
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From kongxru at gmail.com  Thu Aug 18 04:16:08 2016
From: kongxru at gmail.com (xiangru kong)
Date: Thu, 18 Aug 2016 10:16:08 +0800
Subject: [Wannier] Wannier Digest, Vol 103, Issue 4
In-Reply-To: <mailman.1.1471341601.19034.wannier@quantum-espresso.org>
References: <mailman.1.1471341601.19034.wannier@quantum-espresso.org>
Message-ID: <CAKn7Z0nqQQip8wOYWzg3nx+-iMkzbchukQK3khi65tX1RKOc7Q@mail.gmail.com>

I am afraid you must  recompile Vasp with Wannier90 Code.

2016-08-16 18:00 GMT+08:00 <wannier-request at quantum-espresso.org>:

> Send Wannier mailing list submissions to
>         wannier at quantum-espresso.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
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> or, via email, send a message with subject or body 'help' to
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>
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>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Wannier digest..."
>
>
> Today's Topics:
>
>    1. About boltzwann - reg., (Muthu V)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 16 Aug 2016 10:27:46 +0530
> From: Muthu V <muthu.physicsmath at gmail.com>
> To: wannier at quantum-espresso.org
> Subject: [Wannier] About boltzwann - reg.,
> Message-ID:
>         <CAPKCeTLry8rP-V+kRsXwwDSeFAq+9sfX2NA7jWF7_M4+Bp2Lrw at mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Users
> I want to calculate transport properties using wannier90. i have output of
> vasp code my system. but vasp is compiled without LWANNIER option. is it
> possible to generate wannier input file from output files of vasp so i can
> further proceed
>
>
> Thank you
>
> =========================================
> Muthu V
> Indira Gandhi Center for Atomic Research
> India
> =========================================
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>
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>
> Subject: Digest Footer
>
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> Wannier at quantum-espresso.org
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> ***************************************
>
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From ahsan059 at hotmail.com  Thu Aug 18 09:57:26 2016
From: ahsan059 at hotmail.com (ahsan habib)
Date: Thu, 18 Aug 2016 07:57:26 +0000
Subject: [Wannier] Error in wannier90.x execution
Message-ID: <SG2PR04MB16151430C93EDAC52E670BED86150@SG2PR04MB1615.apcprd04.prod.outlook.com>

When I command mpiexec -np 2 pw2wannier90.x<silicon.pw2wan>silicon.pw2wan.out. 

 I got this error 

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x7F95A9A04407
#1  0x7F95A9A04A1E
#2  0x7F95A8D040DF
#3  0x7F95A8D61226
#4  0x7F95AA25F060
#5  0x7F95947A1176
#6  0x7F959560A634
#7  0x7F95955FE664
#8  0x7F95938E3E5B
#9  0x7F95938E43F4
#10  0x7F95938DBC02
#11  0x7F9593AF4864
#12  0x7F95AA1BECCC
#13  0x7F95AA5087A3
#14  0x58C85C
#15  0x58BC54
#16  0x41BD3C
#17  0x41EBAF
#18  0x404A8C
#19  0x7F95A8CF0B44
#20  0x404AB5
#21  0xFFFFFFFFFFFFFFFF
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 8116 on node black exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------

Md. Ahsan Habib
EEE, KUET
Khulna, Bangladesh.


From ahsan059 at hotmail.com  Thu Aug 18 10:15:02 2016
From: ahsan059 at hotmail.com (ahsan habib)
Date: Thu, 18 Aug 2016 08:15:02 +0000
Subject: [Wannier] Help
Message-ID: <SG2PR04MB1615B2B252EF65052E65819A86150@SG2PR04MB1615.apcprd04.prod.outlook.com>

When I command mpiexec -np 2 pw2wannier90.x<silicon.pw2wan>silicon.pw2wan.out.?



?I got this error?



Program received signal SIGSEGV: Segmentation fault - invalid memory reference.




Backtrace for this error:
#0 ?0x7F95A9A04407
#1 ?0x7F95A9A04A1E
#2 ?0x7F95A8D040DF
#3 ?0x7F95A8D61226
#4 ?0x7F95AA25F060
#5 ?0x7F95947A1176
#6 ?0x7F959560A634
#7 ?0x7F95955FE664
#8 ?0x7F95938E3E5B
#9 ?0x7F95938E43F4
#10 ?0x7F95938DBC02
#11 ?0x7F9593AF4864
#12 ?0x7F95AA1BECCC
#13 ?0x7F95AA5087A3
#14 ?0x58C85C
#15 ?0x58BC54
#16 ?0x41BD3C
#17 ?0x41EBAF
#18 ?0x404A8C
#19 ?0x7F95A8CF0B44
#20 ?0x404AB5
#21 ?0xFFFFFFFFFFFFFFFF
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 8116 on node black exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------

Md. Ahsan Habib
EEE, KUET
Khulna, Bangladesh.


From muthu.physicsmath at gmail.com  Thu Aug 18 12:15:32 2016
From: muthu.physicsmath at gmail.com (Muthu V)
Date: Thu, 18 Aug 2016 15:45:32 +0530
Subject: [Wannier] About boltzwann (Vol 103 Iss 4 ) - reg.,
Message-ID: <CAPKCeTJY+UJF8x32Eac68ZYRDLh7XT5KC8g0fGymgkE87_RNOw@mail.gmail.com>

Dear Users
Thank you xiangru kong for your comment on my quires. Since i am vasp which
is available in my institutional cluster and re-configuring it is out my
hand. I am using the latest version of vasp. So that once again i express
my question whether any external code is available to interface VASP O/P to
BoltzWann

Thank you

*  ==============================*



*===========  Muthu V  Indira Gandhi Center for Atomic Research  India
==============================**===========*




   1. Re: Wannier Digest, Vol 103, Issue 4 (xiangru kong)
>    2. Error in wannier90.x execution (ahsan habib)
>    3. Help (ahsan habib)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 18 Aug 2016 10:16:08 +0800
> From: xiangru kong <kongxru at gmail.com>
> To: wannier at quantum-espresso.org
> Subject: Re: [Wannier] Wannier Digest, Vol 103, Issue 4
> Message-ID:
>         <CAKn7Z0nqQQip8wOYWzg3nx+-iMkzbchukQK3khi65tX1RKOc7Q@
> mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> I am afraid you must  recompile Vasp with Wannier90 Code.
>
> 2016-08-16 18:00 GMT+08:00 <wannier-request at quantum-espresso.org>:
>
> > Send Wannier mailing list submissions to
> >         wannier at quantum-espresso.org
>
?  >?


> > Today's Topics:
> >
> >    1. About boltzwann - reg., (Muthu V)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Tue, 16 Aug 2016 10:27:46 +0530
> > From: Muthu V <muthu.physicsmath at gmail.com>
> > To: wannier at quantum-espresso.org
> > Subject: [Wannier] About boltzwann - reg.,
> > Message-ID:
> >         <CAPKCeTLry8rP-V+kRsXwwDSeFAq+9sfX2NA7jWF7_M4+Bp2Lrw at mail.
> > gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > Dear Users
> > I want to calculate transport properties using wannier90. i have output
> of
> > vasp code my system. but vasp is compiled without LWANNIER option. is it
> > possible to generate wannier input file from output files of vasp so i
> can
> > further proceed
> >
> >
> > Thank you
> >
> > =========================================
> > Muthu V
> > Indira Gandhi Center for Atomic Research
> > India
> > =========================================
>
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