From elio-physics at live.com  Thu Apr  2 07:59:34 2015
From: elio-physics at live.com (Elio Physics)
Date: Thu, 2 Apr 2015 08:59:34 +0300
Subject: [Wannier] problem running wannier90.x
Message-ID: <BLU179-W692C11DFFEBB81393A8486EAF20@phx.gbl>

Dear all,
I have compiled the WANNIER package and obtained the executables (wannier90.x and postw90.x). However when I try to run the example, I face two problems:
(1) If I try to run the executable from the home directory of the form:
/home_cluster/fis718/........./wannier90.x silicon
i get the following error:
 error while loading shared libraries: libmkl_core.so: cannot open shared object file: No such file or directory. I tried to correct this error but in vain. My make.sys file is the following:
=====================================================# For Linux with intel version 11/12 on 64bit machines#=====================================================F90 = ifortCOMMS=mpiMPIF90=mpiifortFCOPTS=-O2LDOPTS=-O2
#========================================================# Intel mkl libraries. Set LIBPATH if not in default path#========================================================
LIBDIR = /opt/intel/Compiler/11.1/069/mkl/lib/em64tLIBS   =  -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread -lmkl_intel_thread -lguide  -lmkl_blas95_lp64 -lmkl_lapack95_lp64
#=======================# ATLAS Blas and LAPACK#=======================#LIBDIR = /usr/local/lib#LIBS = -L$(LIBDIR)  -llapack -lf77blas -lcblas -latlas

(2) Trying to run it in erial but using mpiexec (with one processor) as in mpirun -np 1....., i get a different error:
" Error: Problem opening input file wannier.winError: examine the output/error file for details"
Although I feel the errors are related. I am trying to produce the example fileds so I have not changed anything in the files. Please can anyone help me solve this problem.
Regards
ElioUnivers of rondBrazil
 		 	   		  
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From wjshi.phys at gmail.com  Thu Apr  2 08:18:20 2015
From: wjshi.phys at gmail.com (=?UTF-8?B?5Y+y5q2m5YabKFd1LUp1biBTaGkp?=)
Date: Thu, 2 Apr 2015 14:18:20 +0800
Subject: [Wannier] problem running wannier90.x
In-Reply-To: <BLU179-W692C11DFFEBB81393A8486EAF20@phx.gbl>
References: <BLU179-W692C11DFFEBB81393A8486EAF20@phx.gbl>
Message-ID: <CANQvZsMvR+1CfhXiy2qKyURRkaHBCCSc4XXyaJAvik8ER5DjtA@mail.gmail.com>

Hi Elio,

I can answer your first question. This is because your Linux environment
variable is incorrect. You must source the intel mkl by something like
``source PATH/mklvars.sh intel64'' (PATH is your mkl install path). You can
add this in your ~/.bashrc file. Or you can compile your wannier90.x by
static:

LIBS = ${MKLROOT}/libem64t/libmkl_solver_lp64_sequential.a
-Wl,--start-group ${MKLROOT}/libem64t/libmkl_intel_lp64.a
${MKLROOT}/libem64t/libmkl_core.a ${MKLROOT}/libem64t/libmkl_sequential.a
-Wl,--end-group -lpthread -lm

This website will be helpful:
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/

Wish my answer is helpful.

Regards,
Wu-Jun Shi
Department of Physics
Tsinghua University
Beijing, P.R. China


2015-04-02 13:59 GMT+08:00 Elio Physics <elio-physics at live.com>:

> Dear all,
>
> I have compiled the WANNIER package and obtained the executables
> (wannier90.x and postw90.x). However when I try to run the example, I face
> two problems:
>
> (1) If I try to run the executable from the home directory of the form:
>
> /home_cluster/fis718/........./wannier90.x silicon
>
> i get the following error:
>
>  error while loading shared libraries: libmkl_core.so: cannot open shared
> object file: No such file or directory. I tried to correct this error but
> in vain. My make.sys file is the following:
>
> =====================================================
> # For Linux with intel version 11/12 on 64bit machines
> #=====================================================
> F90 = ifort
> COMMS=mpi
> MPIF90=mpiifort
> FCOPTS=-O2
> LDOPTS=-O2
>
> #========================================================
> # Intel mkl libraries. Set LIBPATH if not in default path
> #========================================================
>
> LIBDIR = /opt/intel/Compiler/11.1/069/mkl/lib/em64t
> LIBS   =  -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential
> -lpthread -lmkl_intel_thread -lguide  -lmkl_blas95_lp64 -lmkl_lapack95_lp64
>
> #=======================
> # ATLAS Blas and LAPACK
> #=======================
> #LIBDIR = /usr/local/lib
> #LIBS = -L$(LIBDIR)  -llapack -lf77blas -lcblas -latlas
>
>
> (2) Trying to run it in erial but using mpiexec (with one processor) as in
> mpirun -np 1....., i get a different error:
>
> " Error: Problem opening input file wannier.win
> Error: examine the output/error file for details"
>
> Although I feel the errors are related. I am trying to produce the example
> fileds so I have not changed anything in the files. Please can anyone help
> me solve this problem.
>
> Regards
>
> Elio
> Univers of rond
> Brazil
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
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From elio-physics at live.com  Thu Apr  2 16:17:57 2015
From: elio-physics at live.com (Elio Physics)
Date: Thu, 2 Apr 2015 17:17:57 +0300
Subject: [Wannier] problem running wannier90.x
In-Reply-To: <CANQvZsMvR+1CfhXiy2qKyURRkaHBCCSc4XXyaJAvik8ER5DjtA@mail.gmail.com>
References: <BLU179-W692C11DFFEBB81393A8486EAF20@phx.gbl>,
 <CANQvZsMvR+1CfhXiy2qKyURRkaHBCCSc4XXyaJAvik8ER5DjtA@mail.gmail.com>
Message-ID: <BLU179-W84706DC6B69C68E7F1E3D9EAF20@phx.gbl>

Dear Wu-Jun Shi,
Thanks a million for your help. It actually did solve the lib_core.a problem but i am still getting the 
" Error: Problem opening input file silicon.winError: examine the output/error file for details"
I will post my input file just in case someone is able to track what is going wong.
num_bands         =   12num_wann          =   8
dis_win_max       = 17.0d0dis_froz_max      =  6.4d0dis_num_iter      =  120dis_mix_ratio     = 1.d0
num_iter          = 50num_print_cycles  = 10
Begin Atoms_FracSi  -0.25   0.75  -0.25Si   0.00   0.00   0.00End Atoms_Frac
Begin ProjectionsSi : sp3End Projections
begin kpoint_pathL 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000K 0.37500 -0.37500 0.0000 G 0.00000  0.00000 0.0000end kpoint_path

Begin Unit_Cell_Cart-2.6988 0.0000 2.6988 0.0000 2.6988 2.6988-2.6988 2.6988 0.0000End Unit_Cell_Cart

mp_grid      = 4 4 4

begin kpoints0.0000  0.0000   0.00000.0000  0.2500   0.00000.0000  0.5000   0.00000.0000  0.7500   0.00000.2500  0.0000   0.00000.2500  0.2500   0.00000.2500  0.5000   0.00000.2500  0.7500   0.00000.5000  0.0000   0.00000.5000  0.2500   0.00000.5000  0.5000   0.00000.5000  0.7500   0.00000.7500  0.0000   0.00000.7500  0.2500   0.00000.7500  0.5000   0.00000.7500  0.7500   0.00000.0000  0.0000   0.25000.0000  0.2500   0.25000.0000  0.5000   0.25000.0000  0.7500   0.25000.2500  0.0000   0.25000.2500  0.2500   0.25000.2500  0.5000   0.25000.2500  0.7500   0.25000.5000  0.0000   0.25000.5000  0.2500   0.25000.5000  0.5000   0.25000.5000  0.7500   0.25000.7500  0.0000   0.25000.7500  0.2500   0.25000.7500  0.5000   0.25000.7500  0.7500   0.25000.0000  0.0000   0.50000.0000  0.2500   0.50000.0000  0.5000   0.50000.0000  0.7500   0.50000.2500  0.0000   0.50000.2500  0.2500   0.50000.2500  0.5000   0.50000.2500  0.7500   0.50000.5000  0.0000   0.50000.5000  0.2500   0.50000.5000  0.5000   0.50000.5000  0.7500   0.50000.7500  0.0000   0.50000.7500  0.2500   0.50000.7500  0.5000   0.50000.7500  0.7500   0.50000.0000  0.0000   0.75000.0000  0.2500   0.75000.0000  0.5000   0.75000.0000  0.7500   0.75000.2500  0.0000   0.75000.2500  0.2500   0.75000.2500  0.5000   0.75000.2500  0.7500   0.75000.5000  0.0000   0.75000.5000  0.2500   0.75000.5000  0.5000   0.75000.5000  0.7500   0.75000.7500  0.0000   0.75000.7500  0.2500   0.75000.7500  0.5000   0.75000.7500  0.7500   0.7500End kpoints



From: wjshi.phys at gmail.com
Date: Thu, 2 Apr 2015 14:18:20 +0800
Subject: Re: [Wannier] problem running wannier90.x
To: elio-physics at live.com
CC: wannier at quantum-espresso.org

Hi Elio, 
I can answer your first question. This is because your Linux environment variable is incorrect. You must source the intel mkl by something like``source PATH/mklvars.sh intel64'' (PATH is your mkl install path). You can add this in your ~/.bashrc file. Or you can compile your wannier90.x by static:
LIBS = ${MKLROOT}/libem64t/libmkl_solver_lp64_sequential.a -Wl,--start-group ${MKLROOT}/libem64t/libmkl_intel_lp64.a ${MKLROOT}/libem64t/libmkl_core.a ${MKLROOT}/libem64t/libmkl_sequential.a -Wl,--end-group -lpthread -lm
This website will be helpful:https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/

Wish my answer is helpful.
Regards, Wu-Jun ShiDepartment of Physics Tsinghua UniversityBeijing, P.R. China

2015-04-02 13:59 GMT+08:00 Elio Physics <elio-physics at live.com>:



Dear all,
I have compiled the WANNIER package and obtained the executables (wannier90.x and postw90.x). However when I try to run the example, I face two problems:
(1) If I try to run the executable from the home directory of the form:
/home_cluster/fis718/........./wannier90.x silicon
i get the following error:
 error while loading shared libraries: libmkl_core.so: cannot open shared object file: No such file or directory. I tried to correct this error but in vain. My make.sys file is the following:
=====================================================# For Linux with intel version 11/12 on 64bit machines#=====================================================F90 = ifortCOMMS=mpiMPIF90=mpiifortFCOPTS=-O2LDOPTS=-O2
#========================================================# Intel mkl libraries. Set LIBPATH if not in default path#========================================================
LIBDIR = /opt/intel/Compiler/11.1/069/mkl/lib/em64tLIBS   =  -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread -lmkl_intel_thread -lguide  -lmkl_blas95_lp64 -lmkl_lapack95_lp64
#=======================# ATLAS Blas and LAPACK#=======================#LIBDIR = /usr/local/lib#LIBS = -L$(LIBDIR)  -llapack -lf77blas -lcblas -latlas

(2) Trying to run it in erial but using mpiexec (with one processor) as in mpirun -np 1....., i get a different error:
" Error: Problem opening input file wannier.winError: examine the output/error file for details"
Although I feel the errors are related. I am trying to produce the example fileds so I have not changed anything in the files. Please can anyone help me solve this problem.
Regards
ElioUnivers of rondBrazil
 		 	   		  

_______________________________________________

Wannier mailing list

Wannier at quantum-espresso.org

http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier



 		 	   		  
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From wjshi.phys at gmail.com  Thu Apr  2 16:41:38 2015
From: wjshi.phys at gmail.com (=?UTF-8?B?5Y+y5q2m5YabKFd1LUp1biBTaGkp?=)
Date: Thu, 2 Apr 2015 22:41:38 +0800
Subject: [Wannier] problem running wannier90.x
In-Reply-To: <BLU179-W84706DC6B69C68E7F1E3D9EAF20@phx.gbl>
References: <BLU179-W692C11DFFEBB81393A8486EAF20@phx.gbl>
 <CANQvZsMvR+1CfhXiy2qKyURRkaHBCCSc4XXyaJAvik8ER5DjtA@mail.gmail.com>
 <BLU179-W84706DC6B69C68E7F1E3D9EAF20@phx.gbl>
Message-ID: <CANQvZsPQzpm8QNPm_uewJVmq292o9aZ=9YmLE6DHvKmdE-LKnw@mail.gmail.com>

Hi Elio,
Could you please tell me how do you run the wannier90, exactly? Such as
what does your work fold contain? What is you job script?
For example, in one of my work, my work fold contains
wannier90.amn
wannier90.eig
wannier90.mmn
wannier90.win
these four files, I can run the wannier90 by
wannier90.x wannier90.
What about you?

Regards,
Wu-Jun Shi
Department of Physics
Tsinghua University
Beijing, P.R. China



2015-04-02 22:17 GMT+08:00 Elio Physics <elio-physics at live.com>:

> Dear Wu-Jun Shi,
>
> Thanks a million for your help. It actually did solve the lib_core.a
> problem but i am still getting the
>
> " Error: Problem opening input file silicon.win
> Error: examine the output/error file for details"
>
> I will post my input file just in case someone is able to track what is
> going wong.
>
> num_bands         =   12
> num_wann          =   8
>
> dis_win_max       = 17.0d0
> dis_froz_max      =  6.4d0
> dis_num_iter      =  120
> dis_mix_ratio     = 1.d0
>
> num_iter          = 50
> num_print_cycles  = 10
>
> Begin Atoms_Frac
> Si  -0.25   0.75  -0.25
> Si   0.00   0.00   0.00
> End Atoms_Frac
>
> Begin Projections
> Si : sp3
> End Projections
>
> begin kpoint_path
> L 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
> G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000
> X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000
> K 0.37500 -0.37500 0.0000 G 0.00000  0.00000 0.0000
> end kpoint_path
>
>
> Begin Unit_Cell_Cart
> -2.6988 0.0000 2.6988
>  0.0000 2.6988 2.6988
> -2.6988 2.6988 0.0000
> 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
>
>
>
>
> ------------------------------
> From: wjshi.phys at gmail.com
> Date: Thu, 2 Apr 2015 14:18:20 +0800
> Subject: Re: [Wannier] problem running wannier90.x
> To: elio-physics at live.com
> CC: wannier at quantum-espresso.org
>
> Hi Elio,
>
> I can answer your first question. This is because your Linux environment
> variable is incorrect. You must source the intel mkl by something like
> ``source PATH/mklvars.sh intel64'' (PATH is your mkl install path). You
> can add this in your ~/.bashrc file. Or you can compile your wannier90.x by
> static:
>
> LIBS = ${MKLROOT}/libem64t/libmkl_solver_lp64_sequential.a
> -Wl,--start-group ${MKLROOT}/libem64t/libmkl_intel_lp64.a
> ${MKLROOT}/libem64t/libmkl_core.a ${MKLROOT}/libem64t/libmkl_sequential.a
> -Wl,--end-group -lpthread -lm
>
> This website will be helpful:
> https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/
>
> Wish my answer is helpful.
>
> Regards,
> Wu-Jun Shi
> Department of Physics
> Tsinghua University
> Beijing, P.R. China
>
>
> 2015-04-02 13:59 GMT+08:00 Elio Physics <elio-physics at live.com>:
>
> Dear all,
>
> I have compiled the WANNIER package and obtained the executables
> (wannier90.x and postw90.x). However when I try to run the example, I face
> two problems:
>
> (1) If I try to run the executable from the home directory of the form:
>
> /home_cluster/fis718/........./wannier90.x silicon
>
> i get the following error:
>
>  error while loading shared libraries: libmkl_core.so: cannot open shared
> object file: No such file or directory. I tried to correct this error but
> in vain. My make.sys file is the following:
>
> =====================================================
> # For Linux with intel version 11/12 on 64bit machines
> #=====================================================
> F90 = ifort
> COMMS=mpi
> MPIF90=mpiifort
> FCOPTS=-O2
> LDOPTS=-O2
>
> #========================================================
> # Intel mkl libraries. Set LIBPATH if not in default path
> #========================================================
>
> LIBDIR = /opt/intel/Compiler/11.1/069/mkl/lib/em64t
> LIBS   =  -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential
> -lpthread -lmkl_intel_thread -lguide  -lmkl_blas95_lp64 -lmkl_lapack95_lp64
>
> #=======================
> # ATLAS Blas and LAPACK
> #=======================
> #LIBDIR = /usr/local/lib
> #LIBS = -L$(LIBDIR)  -llapack -lf77blas -lcblas -latlas
>
>
> (2) Trying to run it in erial but using mpiexec (with one processor) as in
> mpirun -np 1....., i get a different error:
>
> " Error: Problem opening input file wannier.win
> Error: examine the output/error file for details"
>
> Although I feel the errors are related. I am trying to produce the example
> fileds so I have not changed anything in the files. Please can anyone help
> me solve this problem.
>
> Regards
>
> Elio
> Univers of rond
> Brazil
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>
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From elio-physics at live.com  Thu Apr  2 18:52:28 2015
From: elio-physics at live.com (Elio Physics)
Date: Thu, 2 Apr 2015 19:52:28 +0300
Subject: [Wannier] problem running wannier90.x
In-Reply-To: <CANQvZsPQzpm8QNPm_uewJVmq292o9aZ=9YmLE6DHvKmdE-LKnw@mail.gmail.com>
References: <BLU179-W692C11DFFEBB81393A8486EAF20@phx.gbl>
 <CANQvZsMvR+1CfhXiy2qKyURRkaHBCCSc4XXyaJAvik8ER5DjtA@mail.gmail.com>,
 <BLU179-W84706DC6B69C68E7F1E3D9EAF20@phx.gbl>,
 <CANQvZsPQzpm8QNPm_uewJVmq292o9aZ=9YmLE6DHvKmdE-LKnw@mail.gmail.com>
Message-ID: <BLU179-W93DCD53229A1242EF92EBEEAF20@phx.gbl>

Dear Wu-Jun,
Firstly thanks a lot for your help and time. My input file is silicon.win,so I execute wannier90.x siliconI also tried calling it silicon.win.win and executed wannier90.x silicon.win, following exactly what the manual says but still getting the same error in both cases. I do not have the silicon.amn silicon.mmn and silicon.eig produced, because the code stops seconds after I execute wannier90.x with the error I have mentioned, thus getting nothing as an output. I really could not figure out what is wrong. 
Regards
ElioUniveristy of Rond.
Brazil

From: wjshi.phys at gmail.com
Date: Thu, 2 Apr 2015 22:41:38 +0800
Subject: Re: [Wannier] problem running wannier90.x
To: elio-physics at live.com
CC: wannier at quantum-espresso.org

Hi Elio, 
Could you please tell me how do you run the wannier90, exactly? Such as what does your work fold contain? What is you job script? For example, in one of my work, my work fold contains wannier90.amn
wannier90.eig
wannier90.mmn
wannier90.win
these four files, I can run the wannier90 by wannier90.x wannier90. What about you? 
Regards, Wu-Jun ShiDepartment of Physics Tsinghua UniversityBeijing, P.R. China


2015-04-02 22:17 GMT+08:00 Elio Physics <elio-physics at live.com>:



Dear Wu-Jun Shi,
Thanks a million for your help. It actually did solve the lib_core.a problem but i am still getting the 
" Error: Problem opening input file silicon.winError: examine the output/error file for details"
I will post my input file just in case someone is able to track what is going wong.
num_bands         =   12num_wann          =   8
dis_win_max       = 17.0d0dis_froz_max      =  6.4d0dis_num_iter      =  120dis_mix_ratio     = 1.d0
num_iter          = 50num_print_cycles  = 10
Begin Atoms_FracSi  -0.25   0.75  -0.25Si   0.00   0.00   0.00End Atoms_Frac
Begin ProjectionsSi : sp3End Projections
begin kpoint_pathL 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000K 0.37500 -0.37500 0.0000 G 0.00000  0.00000 0.0000end kpoint_path

Begin Unit_Cell_Cart-2.6988 0.0000 2.6988 0.0000 2.6988 2.6988-2.6988 2.6988 0.0000End Unit_Cell_Cart

mp_grid      = 4 4 4

begin kpoints0.0000  0.0000   0.00000.0000  0.2500   0.00000.0000  0.5000   0.00000.0000  0.7500   0.00000.2500  0.0000   0.00000.2500  0.2500   0.00000.2500  0.5000   0.00000.2500  0.7500   0.00000.5000  0.0000   0.00000.5000  0.2500   0.00000.5000  0.5000   0.00000.5000  0.7500   0.00000.7500  0.0000   0.00000.7500  0.2500   0.00000.7500  0.5000   0.00000.7500  0.7500   0.00000.0000  0.0000   0.25000.0000  0.2500   0.25000.0000  0.5000   0.25000.0000  0.7500   0.25000.2500  0.0000   0.25000.2500  0.2500   0.25000.2500  0.5000   0.25000.2500  0.7500   0.25000.5000  0.0000   0.25000.5000  0.2500   0.25000.5000  0.5000   0.25000.5000  0.7500   0.25000.7500  0.0000   0.25000.7500  0.2500   0.25000.7500  0.5000   0.25000.7500  0.7500   0.25000.0000  0.0000   0.50000.0000  0.2500   0.50000.0000  0.5000   0.50000.0000  0.7500   0.50000.2500  0.0000   0.50000.2500  0.2500   0.50000.2500  0.5000   0.50000.2500  0.7500   0.50000.5000  0.0000   0.50000.5000  0.2500   0.50000.5000  0.5000   0.50000.5000  0.7500   0.50000.7500  0.0000   0.50000.7500  0.2500   0.50000.7500  0.5000   0.50000.7500  0.7500   0.50000.0000  0.0000   0.75000.0000  0.2500   0.75000.0000  0.5000   0.75000.0000  0.7500   0.75000.2500  0.0000   0.75000.2500  0.2500   0.75000.2500  0.5000   0.75000.2500  0.7500   0.75000.5000  0.0000   0.75000.5000  0.2500   0.75000.5000  0.5000   0.75000.5000  0.7500   0.75000.7500  0.0000   0.75000.7500  0.2500   0.75000.7500  0.5000   0.75000.7500  0.7500   0.7500End kpoints



From: wjshi.phys at gmail.com
Date: Thu, 2 Apr 2015 14:18:20 +0800
Subject: Re: [Wannier] problem running wannier90.x
To: elio-physics at live.com
CC: wannier at quantum-espresso.org

Hi Elio, 
I can answer your first question. This is because your Linux environment variable is incorrect. You must source the intel mkl by something like``source PATH/mklvars.sh intel64'' (PATH is your mkl install path). You can add this in your ~/.bashrc file. Or you can compile your wannier90.x by static:
LIBS = ${MKLROOT}/libem64t/libmkl_solver_lp64_sequential.a -Wl,--start-group ${MKLROOT}/libem64t/libmkl_intel_lp64.a ${MKLROOT}/libem64t/libmkl_core.a ${MKLROOT}/libem64t/libmkl_sequential.a -Wl,--end-group -lpthread -lm
This website will be helpful:https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/

Wish my answer is helpful.
Regards, Wu-Jun ShiDepartment of Physics Tsinghua UniversityBeijing, P.R. China

2015-04-02 13:59 GMT+08:00 Elio Physics <elio-physics at live.com>:



Dear all,
I have compiled the WANNIER package and obtained the executables (wannier90.x and postw90.x). However when I try to run the example, I face two problems:
(1) If I try to run the executable from the home directory of the form:
/home_cluster/fis718/........./wannier90.x silicon
i get the following error:
 error while loading shared libraries: libmkl_core.so: cannot open shared object file: No such file or directory. I tried to correct this error but in vain. My make.sys file is the following:
=====================================================# For Linux with intel version 11/12 on 64bit machines#=====================================================F90 = ifortCOMMS=mpiMPIF90=mpiifortFCOPTS=-O2LDOPTS=-O2
#========================================================# Intel mkl libraries. Set LIBPATH if not in default path#========================================================
LIBDIR = /opt/intel/Compiler/11.1/069/mkl/lib/em64tLIBS   =  -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread -lmkl_intel_thread -lguide  -lmkl_blas95_lp64 -lmkl_lapack95_lp64
#=======================# ATLAS Blas and LAPACK#=======================#LIBDIR = /usr/local/lib#LIBS = -L$(LIBDIR)  -llapack -lf77blas -lcblas -latlas

(2) Trying to run it in erial but using mpiexec (with one processor) as in mpirun -np 1....., i get a different error:
" Error: Problem opening input file wannier.winError: examine the output/error file for details"
Although I feel the errors are related. I am trying to produce the example fileds so I have not changed anything in the files. Please can anyone help me solve this problem.
Regards
ElioUnivers of rondBrazil
 		 	   		  

_______________________________________________

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From szaboa at iis.ee.ethz.ch  Thu Apr  2 19:31:02 2015
From: szaboa at iis.ee.ethz.ch (szaboa)
Date: Thu, 02 Apr 2015 19:31:02 +0200
Subject: [Wannier] problem running wannier90.x
In-Reply-To: <BLU179-W93DCD53229A1242EF92EBEEAF20@phx.gbl>
References: <BLU179-W692C11DFFEBB81393A8486EAF20@phx.gbl> 
 <CANQvZsMvR+1CfhXiy2qKyURRkaHBCCSc4XXyaJAvik8ER5DjtA@mail.gmail.com>, 
 <BLU179-W84706DC6B69C68E7F1E3D9EAF20@phx.gbl>,
 <CANQvZsPQzpm8QNPm_uewJVmq292o9aZ=9YmLE6DHvKmdE-LKnw@mail.gmail.com>
 <BLU179-W93DCD53229A1242EF92EBEEAF20@phx.gbl>
Message-ID: <fc7f25ef4301745f3e53cb72aab9bf2d@iis.ee.ethz.ch>

The amn, mmn, and eig files you should generate first with the DFT 
simulator you use, before running wannier90. To do so you need to have a 
.win file in the directory, specifying the number (and maybe the exact 
order) of bands you want to use and the initial projections, but it is 
read by the DFT code, not by wannier90 in this first phase. In VASP you 
need to set the LWANNIER90 = .TRUE. tag to generate these input files, 
but it only works if during the compilation VASP was linked together 
with the wannier90 libraries. With quantum espresso you have to run 
pw2wannier after running a self-consistent simulation. The 
"wannierization" (finding the maximally localized Wannier functions), 
what the wannier90 code does, only works after these input files are 
generated by the DFT simulator. When you have every input, make sure 
that all your files are named the same way (e.g: silicon.amn, 
silicon.eig, silicon.mmn, silicon.win), and run wannier90.x with the 
seedname as the input ("wannier90.x silicon" in this case). And check 
the error message in the .werr file when something is wrong. It can be 
more informative than what you get on the stdout.

Best,
Aron Szabo

On 2015-04-02 18:52, Elio Physics wrote:
> Dear Wu-Jun,
>
> Firstly thanks a lot for your help and time. My input file is 
> silicon.win,
> so I execute wannier90.x silicon
> I also tried calling it silicon.win.win and executed wannier90.x
> silicon.win, following exactly what the manual says but still getting
> the same error in both cases. I do not have the silicon.amn
> silicon.mmn and silicon.eig produced, because the code stops seconds
> after I execute wannier90.x with the error I have mentioned, thus
> getting nothing as an output. I really could not figure out what is
> wrong.
>
> Regards
>
> Elio
> Univeristy of Rond.
>
> Brazil
>
> -------------------------
> From: wjshi.phys at gmail.com
> Date: Thu, 2 Apr 2015 22:41:38 +0800
> Subject: Re: [Wannier] problem running wannier90.x
> To: elio-physics at live.com
> CC: wannier at quantum-espresso.org
>
> Hi Elio,
>
> Could you please tell me how do you run the wannier90, exactly? Such
> as what does your work fold contain? What is you job script?
> For example, in one of my work, my work fold contains
> wannier90.amn
>
> wannier90.eig
>
> wannier90.mmn
>
> wannier90.win
>
> these four files, I can run the wannier90 by
> wannier90.x wannier90.
> What about you?
>
> Regards,
> Wu-Jun Shi
> Department of Physics
> Tsinghua University
> Beijing, P.R. China
>
> 2015-04-02 22:17 GMT+08:00 Elio Physics <elio-physics at live.com>:
>
>> Dear Wu-Jun Shi,
>>
>> Thanks a million for your help. It actually did solve the lib_core.a 
>> problem but i am still getting the
>>
>> " Error: Problem opening input file silicon.win
>> Error: examine the output/error file for details"
>>
>> I will post my input file just in case someone is able to track what 
>> is going wong.
>>
>> num_bands = 12
>> num_wann = 8
>>
>> dis_win_max = 17.0d0
>> dis_froz_max = 6.4d0
>> dis_num_iter = 120
>> dis_mix_ratio = 1.d0
>>
>> num_iter = 50
>> num_print_cycles = 10
>>
>> Begin Atoms_Frac
>> Si -0.25 0.75 -0.25
>> Si 0.00 0.00 0.00
>> End Atoms_Frac
>>
>> Begin Projections
>> Si : sp3
>> End Projections
>>
>> begin kpoint_path
>> L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000
>> G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000
>> X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000
>> K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000
>> end kpoint_path
>>
>> Begin Unit_Cell_Cart
>> -2.6988 0.0000 2.6988
>> 0.0000 2.6988 2.6988
>> -2.6988 2.6988 0.0000
>> 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
>>
>> -------------------------
>> From: wjshi.phys at gmail.com
>> Date: Thu, 2 Apr 2015 14:18:20 +0800
>> Subject: Re: [Wannier] problem running wannier90.x
>> To: elio-physics at live.com
>> CC: wannier at quantum-espresso.org
>>
>> Hi Elio,
>>
>> I can answer your first question. This is because your Linux 
>> environment variable is incorrect. You must source the intel mkl by 
>> something like
>> ``source PATH/mklvars.sh intel64'' (PATH is your mkl install path). 
>> You can add this in your ~/.bashrc file. Or you can compile your 
>> wannier90.x by static:
>>
>> LIBS = ${MKLROOT}/libem64t/libmkl_solver_lp64_sequential.a 
>> -Wl,--start-group ${MKLROOT}/libem64t/libmkl_intel_lp64.a 
>> ${MKLROOT}/libem64t/libmkl_core.a 
>> ${MKLROOT}/libem64t/libmkl_sequential.a -Wl,--end-group -lpthread -lm
>>
>> This website will be helpful:
>> 
>> https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ 
>> [2]
>>
>> Wish my answer is helpful.
>>
>> Regards,
>> Wu-Jun Shi
>> Department of Physics
>> Tsinghua University
>> Beijing, P.R. China
>>
>> 2015-04-02 13:59 GMT+08:00 Elio Physics <elio-physics at live.com>:
>>
>>> Dear all,
>>>
>>> I have compiled the WANNIER package and obtained the executables 
>>> (wannier90.x and postw90.x). However when I try to run the example, I 
>>> face two problems:
>>>
>>> (1) If I try to run the executable from the home directory of the 
>>> form:
>>>
>>> /home_cluster/fis718/........./wannier90.x silicon
>>>
>>> i get the following error:
>>>
>>> error while loading shared libraries: libmkl_core.so: cannot open 
>>> shared object file: No such file or directory. I tried to correct 
>>> this error but in vain. My make.sys file is the following:
>>>
>>> =====================================================
>>> # For Linux with intel version 11/12 on 64bit machines
>>> #=====================================================
>>> F90 = ifort
>>> COMMS=mpi
>>> MPIF90=mpiifort
>>> FCOPTS=-O2
>>> LDOPTS=-O2
>>>
>>> #========================================================
>>> # Intel mkl libraries. Set LIBPATH if not in default path
>>> #========================================================
>>>
>>> LIBDIR = /opt/intel/Compiler/11.1/069/mkl/lib/em64t
>>> LIBS = -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential 
>>> -lpthread -lmkl_intel_thread -lguide -lmkl_blas95_lp64 
>>> -lmkl_lapack95_lp64
>>>
>>> #=======================
>>> # ATLAS Blas and LAPACK
>>> #=======================
>>> #LIBDIR = /usr/local/lib
>>> #LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas
>>>
>>> (2) Trying to run it in erial but using mpiexec (with one 
>>> processor) as in mpirun -np 1....., i get a different error:
>>>
>>> " Error: Problem opening input file wannier.win
>>> Error: examine the output/error file for details"
>>>
>>> Although I feel the errors are related. I am trying to produce the 
>>> example fileds so I have not changed anything in the files. Please 
>>> can anyone help me solve this problem.
>>>
>>> Regards
>>>
>>> Elio
>>> Univers of rond
>>> Brazil
>>>
>>> _______________________________________________
>>> Wannier mailing list
>>> Wannier at quantum-espresso.org
>>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier [1]
>
>
>
> Links:
> ------
> [1] http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
> [2] 
> https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier


From giovanni.pizzi at epfl.ch  Fri Apr  3 20:23:43 2015
From: giovanni.pizzi at epfl.ch (Giovanni Pizzi)
Date: Fri, 3 Apr 2015 18:23:43 +0000
Subject: [Wannier] Wannier90 2.0.1 released
Message-ID: <F4EA05B8FEAC2545A2F11B7CA929F49A2116294D@REXMF.intranet.epfl.ch>


Dear all,
a new version of Wannier90 (v.2.0.1) has been just released.

You can download it, as usual, from
http://www.wannier.org/download.html

The changelog for v.2.0.1 can be found here:
http://www.wannier.org/doc/CHANGE.log

In particular, this new version adds a couple of new features, the documentation for the installation of the interface (pw2wannier90.x) for Quantum ESPRESSO v. 5.1.x, and a pair of minor bugfixes.

Best,

The Wannier90 developers



--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (B?timent MXC)
Station 12
CH-1015 Lausanne
Phone: +41 21 69 31124
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From irving at chem.ucla.edu  Sat Apr  4 21:05:04 2015
From: irving at chem.ucla.edu (Olivia Irving)
Date: Sat, 4 Apr 2015 12:05:04 -0700 (PDT)
Subject: [Wannier] Problems with Projection Data Block
In-Reply-To: <1510132563.935912.1428173001740.JavaMail.root@chem.ucla.edu>
Message-ID: <331572932.936108.1428174304379.JavaMail.root@chem.ucla.edu>

Hi , 
I am having some trouble with getting the pw2wan.out file. 
Each time I run 
pw2wannier90.x < w.pw2wan > pw2wan.out 
The projections are not able to be found and I get the message

  - Real lattice is ok
  - Reciprocal lattice is ok
  - K-points are ok
 projections data-block missing

this only occurs with spinor projections 

If anyone has had this issue please let me know or knows how to fix it . 
Thanks 
Olivia Irving 
UCLA undergraduate researcher 


From member at linkedin.com  Thu Apr  9 14:02:56 2015
From: member at linkedin.com (Tommaso Francese)
Date: Thu, 9 Apr 2015 12:02:56 +0000 (UTC)
Subject: [Wannier] Hong-Wei, please add me to your LinkedIn network
Message-ID: <557054768.12489149.1428580976307.JavaMail.app@lva1-app4121.prod>

Hi Hong-Wei,
I'd like to connect with you on LinkedIn.

Tommaso Francese
Master Degree Student presso SISSA

Accept: https://www.linkedin.com/blink?simpleRedirect=0OdP8McjsMdjcNdPwOc3ANejARfkh9rCZFt65QqnpKqioMc3lve30OczgRczsQc3AUcz0VcjAVdkAZh4BJpnhF9BtNkR9Ti3xLfnBBiShBsC5EsOoUcBZOpm9JpmRvpnhFtCVFfmJB9ClQqnpKqntBryRQs6lzoS4JoyRJtCVFnSRJrScJr6RBfmtKqmJzon9Q9A51blpPpjhQk4hbhB51fmVBqSZkp6BJ9ClQqnpKinhMpmdzgmZBr3Rx9DwRbmlSdjwQojxFbm9LtDgRczRBfP9SbSkLrmZzbCVFp6lHrCBIbDtTtOYLeDdMt7hE&msgID=I5991902890472542208_500&markAsRead=

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From irving at chem.ucla.edu  Fri Apr 10 18:38:08 2015
From: irving at chem.ucla.edu (Olivia Irving)
Date: Fri, 10 Apr 2015 09:38:08 -0700 (PDT)
Subject: [Wannier] Problem with pw2wannier90 and spinor Projections
In-Reply-To: <718A5C99-83B7-497B-AF7E-4B2AB2FC8598@chem.ucla.edu>
Message-ID: <530647692.1280831.1428683888167.JavaMail.root@chem.ucla.edu>

Hi All, 
I am having an issue with pw2wannier90. There is a problem reading nnkp, for some reason . The nnkp file contains spinor projections but the pw2wannier.x does not read it. 
In pw2wannier I believe the spinor projections are implemented but they are not being found. I have checked the f90 code for pw2wannier90 as well as the nnkp file for spinor projections, both are present

I get the error ...



-----------------
 *** Reading nnkp
 -----------------

 Checking info from wannier.nnkp file

 - Real lattice is ok
 - Reciprocal lattice is ok
 - K-points are ok

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
    Error in routine pw2wannier90 (1):
    Could not find projections block in pd4au.nnkp
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

your help would be greatly appreciated !

Thanks
Olivia Irving 
Undergraduate Research UCLA


From irving at chem.ucla.edu  Mon Apr 13 21:18:46 2015
From: irving at chem.ucla.edu (Olivia Irving)
Date: Mon, 13 Apr 2015 12:18:46 -0700 (PDT)
Subject: [Wannier] Problem with pw2wannier90 and spinor Projections
In-Reply-To: <530647692.1280831.1428683888167.JavaMail.root@chem.ucla.edu>
Message-ID: <1273036497.1381040.1428952725998.JavaMail.root@chem.ucla.edu>


Hi All, 

I am having an issue with pw2wannier90. There is a problem reading nnkp, for some reason . The nnkp file contains spinor projections but the pw2wannier.x does not read it. 
In pw2wannier I believe the spinor projections are implemented but they are not being found. I have checked the f90 code for pw2wannier90 as well as the nnkp file for spinor projections, both are present

I get the error ...



-----------------
 *** Reading nnkp
 -----------------

 Checking info from wannier.nnkp file

 - Real lattice is ok
 - Reciprocal lattice is ok
 - K-points are ok

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
    Error in routine pw2wannier90 (1):
    Could not find projections block in pd4au.nnkp
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

your help would be greatly appreciated !
I have been posting these Friday evening and therefore I don't think many have seen them therefore I am posting again my apologies if your received this email more than once 
Thanks
Olivia Irving 
Undergraduate Research UCLA


From jesse.vaitkus at rmit.edu.au  Wed Apr 15 05:52:03 2015
From: jesse.vaitkus at rmit.edu.au (Jesse Vaitkus)
Date: Wed, 15 Apr 2015 13:52:03 +1000
Subject: [Wannier] Using Wannier90 with SIESTA
Message-ID: <CANvoB-bK-Rwp=vsmXjT9qwG+BBkitfY1Fu4pFG_Hkds55v+B0Q@mail.gmail.com>

Hello,

I have recently read a lot of work on MLWFs and I believe they will be
an excellent boon for my transport calculations. I have already
designed and converged all of my structures in SIESTA and was
wondering how to interface your code with it. I assume this is
possible from reading the literature and the line "Currently, as far
as we are aware, the following electronic structure codes interface to
Wannier90: [...] SIESTA" on your downloads page. Any information would
be helpful.

Cheers,
Jesse Vaitkus


From nicola.marzari at epfl.ch  Wed Apr 15 11:56:16 2015
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Wed, 15 Apr 2015 11:56:16 +0200
Subject: [Wannier] Using Wannier90 with SIESTA
In-Reply-To: <CANvoB-bK-Rwp=vsmXjT9qwG+BBkitfY1Fu4pFG_Hkds55v+B0Q@mail.gmail.com>
References: <CANvoB-bK-Rwp=vsmXjT9qwG+BBkitfY1Fu4pFG_Hkds55v+B0Q@mail.gmail.com>
Message-ID: <552E35C0.1020603@epfl.ch>



Dear Jesse,


you might want to ask the siesta developers - I've just checked the
3.2 manual and it doesn't mention that.

Note that TranSiesta does transport calculations based on Siesta,
QuantumWise sells commercial codes based on TranSiesta to do transport,
and that both Wannier90 and WanT do transport calculations based on
MLWFs calculated with QE or other codes.

				nicola




On 15/04/2015 05:52, Jesse Vaitkus wrote:
> Hello,
>
> I have recently read a lot of work on MLWFs and I believe they will be
> an excellent boon for my transport calculations. I have already
> designed and converged all of my structures in SIESTA and was
> wondering how to interface your code with it. I assume this is
> possible from reading the literature and the line "Currently, as far
> as we are aware, the following electronic structure codes interface to
> Wannier90: [...] SIESTA" on your downloads page. Any information would
> be helpful.
>
> Cheers,
> Jesse Vaitkus
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>

-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL


From nickpapior at gmail.com  Wed Apr 15 12:08:22 2015
From: nickpapior at gmail.com (Nick Papior Andersen)
Date: Wed, 15 Apr 2015 12:08:22 +0200
Subject: [Wannier] Using Wannier90 with SIESTA
In-Reply-To: <552E35C0.1020603@epfl.ch>
References: <CANvoB-bK-Rwp=vsmXjT9qwG+BBkitfY1Fu4pFG_Hkds55v+B0Q@mail.gmail.com>
 <552E35C0.1020603@epfl.ch>
Message-ID: <CAAbhqc7vB3SQRLjQYv2f4UJcqPOVaB-3qgHyz+V5o8of6sVgiw@mail.gmail.com>

Maybe I can chip in here.

The Wannier code for siesta is not released and as far as I know it has
never been public. The development has stalled on this code.

The siesta2wannier code I have checked was only functional for serial
execution (which is hardly what you want?).

The implementation of the interface was done by Richard Korytar et al.

2015-04-15 11:56 GMT+02:00 Nicola Marzari <nicola.marzari at epfl.ch>:

>
>
> Dear Jesse,
>
>
> you might want to ask the siesta developers - I've just checked the
> 3.2 manual and it doesn't mention that.
>
> Note that TranSiesta does transport calculations based on Siesta,
> QuantumWise sells commercial codes based on TranSiesta to do transport,
> and that both Wannier90 and WanT do transport calculations based on
> MLWFs calculated with QE or other codes.
>
>                                 nicola
>
>
>
>
>
> On 15/04/2015 05:52, Jesse Vaitkus wrote:
>
>> Hello,
>>
>> I have recently read a lot of work on MLWFs and I believe they will be
>> an excellent boon for my transport calculations. I have already
>> designed and converged all of my structures in SIESTA and was
>> wondering how to interface your code with it. I assume this is
>> possible from reading the literature and the line "Currently, as far
>> as we are aware, the following electronic structure codes interface to
>> Wannier90: [...] SIESTA" on your downloads page. Any information would
>> be helpful.
>>
>> Cheers,
>> Jesse Vaitkus
>> _______________________________________________
>> Wannier mailing list
>> Wannier at quantum-espresso.org
>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>
>>
> --
>
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>



-- 
Kind regards Nick
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From wxfeng at bit.edu.cn  Thu Apr 16 05:34:02 2015
From: wxfeng at bit.edu.cn (Wanxiang Feng)
Date: Thu, 16 Apr 2015 11:34:02 +0800
Subject: [Wannier] How to calculate orbital magnetization by the integration
	in irreducible Brillouin zone?
Message-ID: <8AB12B8F-402D-433B-B99B-A13923FF2C3C@bit.edu.cn>

Dear all,

I have great interest in the calculation of orbital magnetization (OM) implemented in Wannier formalism [Lopez et al., PRB 85, 014435 (2012)]. Indeed, I can repeat all results of bcc Fe in this paper, by following the example19 in the tutorial. In example19, the integration is adopted in full Brillouin zone (BZ). Thus, the computational cost is not too much because only 18 Wannier functions in Fe and the convergence of OM with respect to k-mesh can be easily reached. However, the irreducible BZ integration must be adopted if a system contains more than hundreds of orbitals or the convergence is difficult .

For this purpose, I fist test the irreducible BZ integrations of OM in bcc Fe, by setting the tag "wanint_kpoint_file = true? in the win file and providing the irreducible k-points and their weights in file ?kpoint.dat?. I have read the code in berry.F90 and other related subroutines, and I guess that the k-points are given in relative coordinates of the reciprocal lattice and the sum of weights equals to one. The irreducible k-points are generated by using the ?pw.x?. The calculated OMs are very different between the full and irreducible BZ integrations.

For example, if I use full BZ integration with the k-mesh of 50x50x50, the result is:

 M_orb (bohr magn/cell)        x          y          z
 ======================
    Local circulation :     -0.0000    -0.0000     0.0935
 Itinerant circulation:      0.0000    -0.0000    -0.0187
 --------------------------------------------------------
                     Total   :      0.0000    -0.0000     0.0749


This value is identical to the paper PRB 2012. On the other hand, if use the irreducible BZ integration with 102 k-points (the file ?kpoint.dat" is attached), the result is


 M_orb (bohr magn/cell)        x          y          z
 ======================
    Local circulation :     -0.0153     0.0040     0.0932
 Itinerant circulation:      0.0030     0.0027    -0.0163
 --------------------------------------------------------
                     Total   :     -0.0123     0.0066     0.0768

Could anyone tell me what mistakes I have did? Please ask for other details I may forget to show. Any suggestions will be appreciated.

By the way, I noted that someone has asked that the DOS calculations with full and irreducible BZs are also different. He generated file ?kpoint.dat? by both abinit and elk. 
http://mailman.qe-forge.org/pipermail/wannier/2014-December/000929.html

Wanxiang Feng
????????????????
School of Physics
Beijing Institute of Technology
Beijing 100081, China


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From jesse.vaitkus at rmit.edu.au  Fri Apr 17 05:47:35 2015
From: jesse.vaitkus at rmit.edu.au (Jesse Vaitkus)
Date: Fri, 17 Apr 2015 13:47:35 +1000
Subject: [Wannier] Using Wannier90 with SIESTA
In-Reply-To: <CAAbhqc7vB3SQRLjQYv2f4UJcqPOVaB-3qgHyz+V5o8of6sVgiw@mail.gmail.com>
References: <CANvoB-bK-Rwp=vsmXjT9qwG+BBkitfY1Fu4pFG_Hkds55v+B0Q@mail.gmail.com>
 <552E35C0.1020603@epfl.ch>
 <CAAbhqc7vB3SQRLjQYv2f4UJcqPOVaB-3qgHyz+V5o8of6sVgiw@mail.gmail.com>
Message-ID: <CANvoB-ZuS0tCRVyjUEwJOzpN4_qjvCjDBJaeBD9evajXoeYEjg@mail.gmail.com>

Alright then well it seems the straight forward approach is not going to
happen, so my backup question is as follows, if I'm not mistaken, Wannier90
interfaces with Quantum Espresso data, so the question is: Does anyone know
if the formatting of Quantum Espresso and Siesta data? If so are they well
documented enough for me to translate siesta's outputs into Espresso's so
that I can just use them as if they were Espresso data? I of course
understand that their internal code is different but surely as they both
just output kpoints, eigenvalues etc. the data output should be compatible
(unless I've missed some fundamental point).

Cheers,
Jesse Vaitkus

On 15 April 2015 at 20:08, Nick Papior Andersen <nickpapior at gmail.com>
wrote:

> Maybe I can chip in here.
>
> The Wannier code for siesta is not released and as far as I know it has
> never been public. The development has stalled on this code.
>
> The siesta2wannier code I have checked was only functional for serial
> execution (which is hardly what you want?).
>
> The implementation of the interface was done by Richard Korytar et al.
>
> 2015-04-15 11:56 GMT+02:00 Nicola Marzari <nicola.marzari at epfl.ch>:
>
>>
>>
>> Dear Jesse,
>>
>>
>> you might want to ask the siesta developers - I've just checked the
>> 3.2 manual and it doesn't mention that.
>>
>> Note that TranSiesta does transport calculations based on Siesta,
>> QuantumWise sells commercial codes based on TranSiesta to do transport,
>> and that both Wannier90 and WanT do transport calculations based on
>> MLWFs calculated with QE or other codes.
>>
>>                                 nicola
>>
>>
>>
>>
>>
>> On 15/04/2015 05:52, Jesse Vaitkus wrote:
>>
>>> Hello,
>>>
>>> I have recently read a lot of work on MLWFs and I believe they will be
>>> an excellent boon for my transport calculations. I have already
>>> designed and converged all of my structures in SIESTA and was
>>> wondering how to interface your code with it. I assume this is
>>> possible from reading the literature and the line "Currently, as far
>>> as we are aware, the following electronic structure codes interface to
>>> Wannier90: [...] SIESTA" on your downloads page. Any information would
>>> be helpful.
>>>
>>> Cheers,
>>> Jesse Vaitkus
>>> _______________________________________________
>>> Wannier mailing list
>>> Wannier at quantum-espresso.org
>>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>>
>>>
>> --
>>
>> ----------------------------------------------------------------------
>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>>
>> _______________________________________________
>> Wannier mailing list
>> Wannier at quantum-espresso.org
>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>
>
>
>
> --
> Kind regards Nick
>
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From nickpapior at gmail.com  Fri Apr 17 08:06:32 2015
From: nickpapior at gmail.com (Nick Papior Andersen)
Date: Fri, 17 Apr 2015 08:06:32 +0200
Subject: [Wannier] Using Wannier90 with SIESTA
In-Reply-To: <CANvoB-ZuS0tCRVyjUEwJOzpN4_qjvCjDBJaeBD9evajXoeYEjg@mail.gmail.com>
References: <CANvoB-bK-Rwp=vsmXjT9qwG+BBkitfY1Fu4pFG_Hkds55v+B0Q@mail.gmail.com>
 <552E35C0.1020603@epfl.ch>
 <CAAbhqc7vB3SQRLjQYv2f4UJcqPOVaB-3qgHyz+V5o8of6sVgiw@mail.gmail.com>
 <CANvoB-ZuS0tCRVyjUEwJOzpN4_qjvCjDBJaeBD9evajXoeYEjg@mail.gmail.com>
Message-ID: <CAAbhqc6FP6aHNCdqhzNFfT5Ti1a+dDtOr=vF3pOfhLbf7osocg@mail.gmail.com>

I have no insight into QE formats.
However, some of siesta storage formats are documented in a basic form.
Often the more advanced binary files are better explained by skimming the
code (both siesta and its utilities). For instance the WFS utilities should
give you information about the WFS format.



2015-04-17 5:47 GMT+02:00 Jesse Vaitkus <jesse.vaitkus at rmit.edu.au>:

> Alright then well it seems the straight forward approach is not going to
> happen, so my backup question is as follows, if I'm not mistaken, Wannier90
> interfaces with Quantum Espresso data, so the question is: Does anyone know
> if the formatting of Quantum Espresso and Siesta data? If so are they well
> documented enough for me to translate siesta's outputs into Espresso's so
> that I can just use them as if they were Espresso data? I of course
> understand that their internal code is different but surely as they both
> just output kpoints, eigenvalues etc. the data output should be compatible
> (unless I've missed some fundamental point).
>
> Cheers,
> Jesse Vaitkus
>
> On 15 April 2015 at 20:08, Nick Papior Andersen <nickpapior at gmail.com>
> wrote:
>
>> Maybe I can chip in here.
>>
>> The Wannier code for siesta is not released and as far as I know it has
>> never been public. The development has stalled on this code.
>>
>> The siesta2wannier code I have checked was only functional for serial
>> execution (which is hardly what you want?).
>>
>> The implementation of the interface was done by Richard Korytar et al.
>>
>> 2015-04-15 11:56 GMT+02:00 Nicola Marzari <nicola.marzari at epfl.ch>:
>>
>>>
>>>
>>> Dear Jesse,
>>>
>>>
>>> you might want to ask the siesta developers - I've just checked the
>>> 3.2 manual and it doesn't mention that.
>>>
>>> Note that TranSiesta does transport calculations based on Siesta,
>>> QuantumWise sells commercial codes based on TranSiesta to do transport,
>>> and that both Wannier90 and WanT do transport calculations based on
>>> MLWFs calculated with QE or other codes.
>>>
>>>                                 nicola
>>>
>>>
>>>
>>>
>>>
>>> On 15/04/2015 05:52, Jesse Vaitkus wrote:
>>>
>>>> Hello,
>>>>
>>>> I have recently read a lot of work on MLWFs and I believe they will be
>>>> an excellent boon for my transport calculations. I have already
>>>> designed and converged all of my structures in SIESTA and was
>>>> wondering how to interface your code with it. I assume this is
>>>> possible from reading the literature and the line "Currently, as far
>>>> as we are aware, the following electronic structure codes interface to
>>>> Wannier90: [...] SIESTA" on your downloads page. Any information would
>>>> be helpful.
>>>>
>>>> Cheers,
>>>> Jesse Vaitkus
>>>> _______________________________________________
>>>> Wannier mailing list
>>>> Wannier at quantum-espresso.org
>>>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>>>
>>>>
>>> --
>>>
>>> ----------------------------------------------------------------------
>>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>>> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>>>
>>> _______________________________________________
>>> Wannier mailing list
>>> Wannier at quantum-espresso.org
>>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>>
>>
>>
>>
>> --
>> Kind regards Nick
>>
>
>


-- 
Kind regards Nick
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From jonathan.yates at materials.ox.ac.uk  Wed Apr 22 12:59:38 2015
From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates)
Date: Wed, 22 Apr 2015 10:59:38 +0000
Subject: [Wannier] Problem with pw2wannier90 and spinor Projections
In-Reply-To: <1273036497.1381040.1428952725998.JavaMail.root@chem.ucla.edu>
References: <1273036497.1381040.1428952725998.JavaMail.root@chem.ucla.edu>
Message-ID: <CDFE142F-3CD8-406F-8DE4-18586B3E02E2@materials.ox.ac.uk>

Olivia,

 If you are using the latest wannier90 (2.0.1) and pwscf (5.1.x) then everything should work fine. If not - post your input files so we can reproduce the problem.

 If you have an older version of pwscf (5.0 series) then you need to update the version of pw2wannier90.f90 see the file ./pwscf/REAME the wannier90 distribution. 
 I don?t recommend using older versions of wannier90 or pwscf to compute spinor wannier functions.

Yours
  Jonathan

On 13 Apr 2015, at 20:18, Olivia Irving <irving at chem.ucla.edu> wrote:

> 
> Hi All, 
> 
> I am having an issue with pw2wannier90. There is a problem reading nnkp, for some reason . The nnkp file contains spinor projections but the pw2wannier.x does not read it. 
> In pw2wannier I believe the spinor projections are implemented but they are not being found. I have checked the f90 code for pw2wannier90 as well as the nnkp file for spinor projections, both are present
> 
> I get the error ...
> 
> 
> 
> -----------------
> *** Reading nnkp
> -----------------
> 
> Checking info from wannier.nnkp file
> 
> - Real lattice is ok
> - Reciprocal lattice is ok
> - K-points are ok
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>    Error in routine pw2wannier90 (1):
>    Could not find projections block in pd4au.nnkp
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> your help would be greatly appreciated !
> I have been posting these Friday evening and therefore I don't think many have seen them therefore I am posting again my apologies if your received this email more than once 
> Thanks
> Olivia Irving 
> Undergraduate Research UCLA
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier



-- 
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/



From irving at chem.ucla.edu  Thu Apr 30 01:10:50 2015
From: irving at chem.ucla.edu (Olivia Irving)
Date: Wed, 29 Apr 2015 16:10:50 -0700 (PDT)
Subject: [Wannier] Wannier Digest, Vol 87, Issue 14
In-Reply-To: <mailman.1.1429783201.4203.wannier@quantum-espresso.org>
Message-ID: <454726582.2098572.1430349050670.JavaMail.root@chem.ucla.edu>

Hi, 
I am using the latest version of Wannier90. I have attached my input files. 
By adding noncolin=.true. 
lspinorb=.true.
to my quantum espresso files I got rid of the spinor projection problem but for some reason even though I have asked for nosym=.true. 
the program somehow reduces the number of kpoints . Due to the fact that I have 27 kpoints in my nnkp file I believe the source of this is quantum espresso. 
If you have any suggestions on how to get the kpoints to match your help would be greatly appreciated. I am using the kmesh utility. 
Thanks
Olivia Irving 

Undergraduate Researcher UCLA

----- Original Message -----
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To: wannier at quantum-espresso.org
Sent: Thursday, April 23, 2015 3:00:01 AM
Subject: Wannier Digest, Vol 87, Issue 14

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Today's Topics:

   1. Re: Problem with pw2wannier90 and spinor Projections
      (Jonathan Yates)


----------------------------------------------------------------------

Message: 1
Date: Wed, 22 Apr 2015 10:59:38 +0000
From: Jonathan Yates <jonathan.yates at materials.ox.ac.uk>
To: "<wannier at quantum-espresso.org>" <wannier at quantum-espresso.org>
Subject: Re: [Wannier] Problem with pw2wannier90 and spinor
	Projections
Message-ID: <CDFE142F-3CD8-406F-8DE4-18586B3E02E2 at materials.ox.ac.uk>
Content-Type: text/plain; charset="Windows-1252"

Olivia,

 If you are using the latest wannier90 (2.0.1) and pwscf (5.1.x) then everything should work fine. If not - post your input files so we can reproduce the problem.

 If you have an older version of pwscf (5.0 series) then you need to update the version of pw2wannier90.f90 see the file ./pwscf/REAME the wannier90 distribution. 
 I don?t recommend using older versions of wannier90 or pwscf to compute spinor wannier functions.

Yours
  Jonathan

On 13 Apr 2015, at 20:18, Olivia Irving <irving at chem.ucla.edu> wrote:

> 
> Hi All, 
> 
> I am having an issue with pw2wannier90. There is a problem reading nnkp, for some reason . The nnkp file contains spinor projections but the pw2wannier.x does not read it. 
> In pw2wannier I believe the spinor projections are implemented but they are not being found. I have checked the f90 code for pw2wannier90 as well as the nnkp file for spinor projections, both are present
> 
> I get the error ...
> 
> 
> 
> -----------------
> *** Reading nnkp
> -----------------
> 
> Checking info from wannier.nnkp file
> 
> - Real lattice is ok
> - Reciprocal lattice is ok
> - K-points are ok
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>    Error in routine pw2wannier90 (1):
>    Could not find projections block in pd4au.nnkp
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> your help would be greatly appreciated !
> I have been posting these Friday evening and therefore I don't think many have seen them therefore I am posting again my apologies if your received this email more than once 
> Thanks
> Olivia Irving 
> Undergraduate Research UCLA
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier



-- 
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/



------------------------------

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From irving at chem.ucla.edu  Thu Apr 30 18:23:25 2015
From: irving at chem.ucla.edu (Olivia Irving)
Date: Thu, 30 Apr 2015 09:23:25 -0700 (PDT)
Subject: [Wannier] Problem with KPOINTS
In-Reply-To: <454726582.2098572.1430349050670.JavaMail.root@chem.ucla.edu>
Message-ID: <1852887789.2126386.1430411005589.JavaMail.root@chem.ucla.edu>



Hi, 
Sorry for the duplicate email I forgot to attach a shareable link to my input files 
https://drive.google.com/folderview?id=0B-X0DjPbIepRfnVsTDQ3Z1BhM0lwRVBFWWFDV1FCSHJwUmhJeS1BbkRJT0J5bldYc0tfWXc&usp=sharing
I am using the latest version of Wannier90. I have attached my input files through the link above.
By adding noncolin=.true. 
lspinorb=.true.
to my quantum espresso files I got rid of the spinor projection problem but for some reason even though I have asked for nosym=.true. 
the program somehow reduces the number of kpoints . Due to the fact that I have 27 kpoints in my nnkp file I believe the source of this is quantum espresso. 
If you have any suggestions on how to get the kpoints to match your help would be greatly appreciated. I am using the kmesh utility. 
Thanks
Olivia Irving 

Undergraduate Researcher UCLA

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Subject: Wannier Digest, Vol 87, Issue 14

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Today's Topics:

   1. Re: Problem with pw2wannier90 and spinor Projections
      (Jonathan Yates)


----------------------------------------------------------------------

Message: 1
Date: Wed, 22 Apr 2015 10:59:38 +0000
From: Jonathan Yates <jonathan.yates at materials.ox.ac.uk>
To: "<wannier at quantum-espresso.org>" <wannier at quantum-espresso.org>
Subject: Re: [Wannier] Problem with pw2wannier90 and spinor
	Projections
Message-ID: <CDFE142F-3CD8-406F-8DE4-18586B3E02E2 at materials.ox.ac.uk>
Content-Type: text/plain; charset="Windows-1252"

Olivia,

 If you are using the latest wannier90 (2.0.1) and pwscf (5.1.x) then everything should work fine. If not - post your input files so we can reproduce the problem.

 If you have an older version of pwscf (5.0 series) then you need to update the version of pw2wannier90.f90 see the file ./pwscf/REAME the wannier90 distribution. 
 I don?t recommend using older versions of wannier90 or pwscf to compute spinor wannier functions.

Yours
  Jonathan

On 13 Apr 2015, at 20:18, Olivia Irving <irving at chem.ucla.edu> wrote:

> 
> Hi All, 
> 
> I am having an issue with pw2wannier90. There is a problem reading nnkp, for some reason . The nnkp file contains spinor projections but the pw2wannier.x does not read it. 
> In pw2wannier I believe the spinor projections are implemented but they are not being found. I have checked the f90 code for pw2wannier90 as well as the nnkp file for spinor projections, both are present
> 
> I get the error ...
> 
> 
> 
> -----------------
> *** Reading nnkp
> -----------------
> 
> Checking info from wannier.nnkp file
> 
> - Real lattice is ok
> - Reciprocal lattice is ok
> - K-points are ok
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>    Error in routine pw2wannier90 (1):
>    Could not find projections block in pd4au.nnkp
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> your help would be greatly appreciated !
> I have been posting these Friday evening and therefore I don't think many have seen them therefore I am posting again my apologies if your received this email more than once 
> Thanks
> Olivia Irving 
> Undergraduate Research UCLA
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> Wannier mailing list
> Wannier at quantum-espresso.org
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