From jonathan.yates at materials.ox.ac.uk  Tue Jul  2 18:34:26 2013
From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates)
Date: Tue, 2 Jul 2013 16:34:26 +0000
Subject: [Wannier] questions on VASPtowannier --2
In-Reply-To: <8BB88D0B-AD84-4B39-8DEE-92A2CBB182B2@uci.edu>
References: <8BB88D0B-AD84-4B39-8DEE-92A2CBB182B2@uci.edu>
Message-ID: <78877D222077A642A4CFAB09BD0077E0F74588@MBX10.ad.oak.ox.ac.uk>


On 27 Jun 2013, at 07:04, YANNING ZHANG <yanningz at uci.edu> wrote:

[snip - plot of 8 sp3-like MLWF in Si]

> It looks like one orbital in 8 different directions. If I wanna get a sp3 orbitals for Si, like the one in the lower panel (Fig. 2 in your review article), should I sum up all valance bands or do sth. else?

The MLWF in figure-2 (like a sigma bond) is computed from the valence bands of silicon. Given you already have a full set of bands for Si, you could simply set num_wann=4 and put the outer window such that it covers only the valence bands (using dis_win_max)

> internal error in GENERATE_KPOINTS_TRANS: G vector not found    17    0    0   -6    0    0    6    1 mkpoints_change.F
> 
> Could you give me some hints on the errors, and how to solve it?

 That's a vasp error, and not having worked with that code it is hard to comment. Sounds like it might be to do with precision of k-points / lattice vectors? (given it is an hexagonal system)


Jonathan




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



From tkm.iitkgp at gmail.com  Thu Jul 18 03:48:20 2013
From: tkm.iitkgp at gmail.com (Tapas Kumar Maiti)
Date: Thu, 18 Jul 2013 10:48:20 +0900
Subject: [Wannier] wannier90 installation
Message-ID: <CAJMvxzbpe5bCs4Pt1HzTDbYDm4NMCMk=s0jkw4YMntmVSPjKEw@mail.gmail.com>

Dear Sir/Madam,

I have downloaded WANNIER90 and want to install in Linux user directory.
gfortran and g95 compiler is available in my PC. I tried to execute make
file but failed.

Can you please advise me how to install and run wannier90 ?

Best Regards,
Tapas


-- 
_____________________________________________________
Tapas Kumar Maiti
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From tkm.iitkgp at gmail.com  Fri Jul 19 09:14:35 2013
From: tkm.iitkgp at gmail.com (Tapas Kumar Maiti)
Date: Fri, 19 Jul 2013 16:14:35 +0900
Subject: [Wannier] Wannier Digest, Vol 66, Issue 2
In-Reply-To: <mailman.3.1374135818.31556.wannier@quantum-espresso.org>
References: <mailman.3.1374135818.31556.wannier@quantum-espresso.org>
Message-ID: <CAJMvxza3fXiZc-znusZfwSjGSB6i-baw8yUkfL6dT=Vug-fCjQ@mail.gmail.com>

Here is the attached errors

*g95 Compilation Errors*

 make
(cd src ; make prog)
make[1]: Entering directory `/home/tkm/md/vasp/wannier901/src'
g95 -O2  -c transport.F90
make[1]: g95: Command not found
make[1]: *** [transport.o] Error 127
make[1]: Leaving directory `/home/tkm/md/vasp/wannier901/src'
make: *** [wannier] Error 2
*


GFORTRAN compilation Errors*

make
(cd src ; make prog)
make[1]: Entering directory `/home/tkm/md/vasp/wannier901/src'
gfortran -O2  -c transport.F90
 In file transport.F90:1446

     real(kind=dp),allocatable,dimension(:,:),intent(out)   :: signatures
                                                                        1
Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
 In file transport.F90:1474

     allocate(signatures(20,num_bands),stat=ierr)
                       1
Error: Syntax error in ALLOCATE statement at (1)
 In file transport.F90:1617


signatures(1,n)=real(signature_basis(1))
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1619


signatures(2,n)=aimag(signature_basis(2))
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1620


signatures(3,n)=aimag(signature_basis(3))
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1621


signatures(4,n)=aimag(signature_basis(4))
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1623

        signatures(5,n) =real(signature_basis(1)
-signature_basis(5))/2
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1624

        signatures(6,n) =real(signature_basis(7)
-signature_basis(6))/2
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1625

        signatures(7,n) =real(signature_basis(9)
-signature_basis(8))/2
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1626

        signatures(8,n) =real(signature_basis(1)
-signature_basis(10))/2
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1627

        signatures(9,n)
=real(signature_basis(12)-signature_basis(11))/2
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1628

        signatures(10,n)=real(signature_basis(1)
-signature_basis(13))/2
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1630


signatures(11,n)=aimag(3*signature_basis(2)-signature_basis(14))/4
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1631


signatures(12,n)=aimag(2*signature_basis(3)+signature_basis(16)-signatu
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1632


signatures(13,n)=aimag(2*signature_basis(4)+signature_basis(18)-signatu
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1633


signatures(14,n)=aimag(2*signature_basis(2)-signature_basis(20)-signatu
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1634


signatures(15,n)=aimag(signature_basis(23)+signature_basis(22)-signatur
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1635


signatures(16,n)=aimag(2*signature_basis(2)-signature_basis(26)-signatu
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1636


signatures(17,n)=aimag(3*signature_basis(3)-signature_basis(27))/4
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1637


signatures(18,n)=aimag(2*signature_basis(4)+signature_basis(29)-signatu
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1638


signatures(19,n)=aimag(2*signature_basis(3)-signature_basis(31)-signatu
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1639


signatures(20,n)=aimag(3*signature_basis(4)-signature_basis(32))/4
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:1645

                write(stdout,*)ig-1,signatures(ig,n)
                                             1
Error: Syntax error in WRITE statement at (1)
 In file transport.F90:1653

           mag_signature_sq=mag_signature_sq+abs(signatures(ig,n))**2
                                                          1
Error: Syntax error in argument list at (1)
 In file transport.F90:1655

        signatures(:,n)=signatures(:,n)/dsqrt(mag_signature_sq)
       1
Error: Unclassifiable statement at (1)
 In file transport.F90:2187

    integer,intent(out),allocatable,dimension(:,:)  :: subgroup_info
                                                                   1
Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
 In file transport.F90:2201


allocate(subgroup_info(size(Array_groups),maxval(Array_groups)),stat=ierr)
                         1
Error: Syntax error in ALLOCATE statement at (1)
 In file transport.F90:2250

           subgroup_info(j,k)=group_subgroups(k)
          1
Error: Unclassifiable statement at (1)
 In file transport.F90:2367

    integer,intent(out),allocatable,dimension(:) :: array_groups
                                                               1
Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
 In file transport.F90:2454

    allocate(array_groups(array_idx),stat=ierr)
                        1
Error: Syntax error in ALLOCATE statement at (1)
 In file transport.F90:2356

  subroutine group(array,array_groups)
                                    1
Error: Symbol 'array_groups' at (1) has no IMPLICIT type
 In file transport.F90:2168

_info)
    1
Error: Symbol 'subgroup_info' at (1) has no IMPLICIT type
 In file transport.F90:1427

 subroutine tran_find_integral_signatures(signatures,num_G)
                                                   1
Error: Symbol 'signatures' at (1) has no IMPLICIT type
 In file transport.F90:2233

        call group(sorted_group_array,group_subgroups)
                                     1
Error: Type/rank mismatch in argument 'array_groups' at (1)
 In file transport.F90:1821

        call group(PL,PL_groups)
                     1
Error: Type/rank mismatch in argument 'array_groups' at (1)
 In file transport.F90:1837

        call
master_sort_and_group(PL,PL_groups,tran_num_ll,PL_subgroup_info)
                                                           1
Error: Type/rank mismatch in argument 'subgroup_info' at (1)
 In file transport.F90:1903

    call group(central_region,central_region_groups)
                             1
Error: Type/rank mismatch in argument 'array_groups' at (1)
 In file transport.F90:1919

_ll),central_subgroup_info)
    1
Error: Type/rank mismatch in argument 'subgroup_info' at (1)
 In file transport.F90:141

          call tran_find_integral_signatures(signatures,num_G)
                                            1
Error: Type/rank mismatch in argument 'signatures' at (1)
make[1]: *** [transport.o] Error 1
make[1]: Leaving directory `/home/tkm/md/vasp/wannier901/src'
make: *** [wannier] Error 2

On Thu, Jul 18, 2013 at 5:23 PM, <wannier-request at quantum-espresso.org>wrote:

> Send Wannier mailing list submissions to
>         wannier at quantum-espresso.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>         http://www.democritos.it/mailman/listinfo/wannier
> or, via email, send a message with subject or body 'help' to
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> than "Re: Contents of Wannier digest..."
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>
> Today's Topics:
>
>    1. wannier90 installation (Tapas Kumar Maiti)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 18 Jul 2013 10:48:20 +0900
> From: Tapas Kumar Maiti <tkm.iitkgp at gmail.com>
> Subject: [Wannier] wannier90 installation
> To: wannier at quantum-espresso.org
> Message-ID:
>         <CAJMvxzbpe5bCs4Pt1HzTDbYDm4NMCMk=
> s0jkw4YMntmVSPjKEw at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Sir/Madam,
>
> I have downloaded WANNIER90 and want to install in Linux user directory.
> gfortran and g95 compiler is available in my PC. I tried to execute make
> file but failed.
>
> Can you please advise me how to install and run wannier90 ?
>
> Best Regards,
> Tapas
>
>
> --
> _____________________________________________________
> Tapas Kumar Maiti
> -------------- next part --------------
> An HTML attachment was scrubbed...
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> http://www.democritos.it/pipermail/wannier/attachments/20130718/952c8cf5/attachment.html
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> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
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>
> End of Wannier Digest, Vol 66, Issue 2
> **************************************
>



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_____________________________________________________
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From a.mostofi at imperial.ac.uk  Fri Jul 19 09:43:08 2013
From: a.mostofi at imperial.ac.uk (Arash Mostofi)
Date: Fri, 19 Jul 2013 08:43:08 +0100
Subject: [Wannier] Wannier Digest, Vol 66, Issue 2
In-Reply-To: <CAJMvxza3fXiZc-znusZfwSjGSB6i-baw8yUkfL6dT=Vug-fCjQ@mail.gmail.com>
References: <mailman.3.1374135818.31556.wannier@quantum-espresso.org>
	<CAJMvxza3fXiZc-znusZfwSjGSB6i-baw8yUkfL6dT=Vug-fCjQ@mail.gmail.com>
Message-ID: <51E8EE0C.8050108@imperial.ac.uk>

Dear Tapas,

Thanks for your email. This issue was discussed on the Abinit forum as well:

http://forum.abinit.org/viewtopic.php?f=17&t=297

I'm guessing that you need to upgrade your compiler to something more 
recent (ie > 4.1). You can check which version you are using by typing

$> gfortran --version

which for me gives

$> gfortran --version
GNU Fortran (GCC) 4.5.3
Copyright (C) 2010 Free Software Foundation, Inc.

Best wishes,

Arash

--
Dr Arash A Mostofi
Departments of Materials and Physics
Deputy Director, CDT on Theory and Simulation of Materials
Imperial College London, London SW7 2AZ, UK
+44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi

On 19/07/2013 08:14, Tapas Kumar Maiti wrote:
> Here is the attached errors
>
> _*g95 Compilation Errors*_
>
>   make
> (cd src ; make prog)
> make[1]: Entering directory `/home/tkm/md/vasp/wannier901/src'
> g95 -O2  -c transport.F90
> make[1]: g95: Command not found
> make[1]: *** [transport.o] Error 127
> make[1]: Leaving directory `/home/tkm/md/vasp/wannier901/src'
> make: *** [wannier] Error 2
> _*
>
>
> GFORTRAN compilation Errors*_
>
> make
> (cd src ; make prog)
> make[1]: Entering directory `/home/tkm/md/vasp/wannier901/src'
> gfortran -O2  -c transport.F90
>   In file transport.F90:1446
>
>       real(kind=dp),allocatable,dimension(:,:),intent(out)   :: signatures
>                                                                          1
> Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
>   In file transport.F90:1474
>
>       allocate(signatures(20,num_bands),stat=ierr)
>                         1
> Error: Syntax error in ALLOCATE statement at (1)
>   In file transport.F90:1617
>
>          signatures(1,n)=real(signature_basis(1))
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1619
>
>          signatures(2,n)=aimag(signature_basis(2))
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1620
>
>          signatures(3,n)=aimag(signature_basis(3))
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1621
>
>          signatures(4,n)=aimag(signature_basis(4))
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1623
>
>          signatures(5,n) =real(signature_basis(1) -signature_basis(5))/2
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1624
>
>          signatures(6,n) =real(signature_basis(7) -signature_basis(6))/2
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1625
>
>          signatures(7,n) =real(signature_basis(9) -signature_basis(8))/2
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1626
>
>          signatures(8,n) =real(signature_basis(1) -signature_basis(10))/2
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1627
>
>          signatures(9,n) =real(signature_basis(12)-signature_basis(11))/2
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1628
>
>          signatures(10,n)=real(signature_basis(1) -signature_basis(13))/2
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1630
>
>          signatures(11,n)=aimag(3*signature_basis(2)-signature_basis(14))/4
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1631
>
>
> signatures(12,n)=aimag(2*signature_basis(3)+signature_basis(16)-signatu
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1632
>
>
> signatures(13,n)=aimag(2*signature_basis(4)+signature_basis(18)-signatu
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1633
>
>
> signatures(14,n)=aimag(2*signature_basis(2)-signature_basis(20)-signatu
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1634
>
>
> signatures(15,n)=aimag(signature_basis(23)+signature_basis(22)-signatur
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1635
>
>
> signatures(16,n)=aimag(2*signature_basis(2)-signature_basis(26)-signatu
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1636
>
>          signatures(17,n)=aimag(3*signature_basis(3)-signature_basis(27))/4
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1637
>
>
> signatures(18,n)=aimag(2*signature_basis(4)+signature_basis(29)-signatu
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1638
>
>
> signatures(19,n)=aimag(2*signature_basis(3)-signature_basis(31)-signatu
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1639
>
>          signatures(20,n)=aimag(3*signature_basis(4)-signature_basis(32))/4
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:1645
>
>                  write(stdout,*)ig-1,signatures(ig,n)
>                                               1
> Error: Syntax error in WRITE statement at (1)
>   In file transport.F90:1653
>
>             mag_signature_sq=mag_signature_sq+abs(signatures(ig,n))**2
>                                                            1
> Error: Syntax error in argument list at (1)
>   In file transport.F90:1655
>
>          signatures(:,n)=signatures(:,n)/dsqrt(mag_signature_sq)
>         1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:2187
>
>      integer,intent(out),allocatable,dimension(:,:)  :: subgroup_info
>                                                                     1
> Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
>   In file transport.F90:2201
>
>
> allocate(subgroup_info(size(Array_groups),maxval(Array_groups)),stat=ierr)
>                           1
> Error: Syntax error in ALLOCATE statement at (1)
>   In file transport.F90:2250
>
>             subgroup_info(j,k)=group_subgroups(k)
>            1
> Error: Unclassifiable statement at (1)
>   In file transport.F90:2367
>
>      integer,intent(out),allocatable,dimension(:) :: array_groups
>                                                                 1
> Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
>   In file transport.F90:2454
>
>      allocate(array_groups(array_idx),stat=ierr)
>                          1
> Error: Syntax error in ALLOCATE statement at (1)
>   In file transport.F90:2356
>
>    subroutine group(array,array_groups)
>                                      1
> Error: Symbol 'array_groups' at (1) has no IMPLICIT type
>   In file transport.F90:2168
>
> _info)
>      1
> Error: Symbol 'subgroup_info' at (1) has no IMPLICIT type
>   In file transport.F90:1427
>
>   subroutine tran_find_integral_signatures(signatures,num_G)
>                                                     1
> Error: Symbol 'signatures' at (1) has no IMPLICIT type
>   In file transport.F90:2233
>
>          call group(sorted_group_array,group_subgroups)
>                                       1
> Error: Type/rank mismatch in argument 'array_groups' at (1)
>   In file transport.F90:1821
>
>          call group(PL,PL_groups)
>                       1
> Error: Type/rank mismatch in argument 'array_groups' at (1)
>   In file transport.F90:1837
>
>          call
> master_sort_and_group(PL,PL_groups,tran_num_ll,PL_subgroup_info)
>                                                             1
> Error: Type/rank mismatch in argument 'subgroup_info' at (1)
>   In file transport.F90:1903
>
>      call group(central_region,central_region_groups)
>                               1
> Error: Type/rank mismatch in argument 'array_groups' at (1)
>   In file transport.F90:1919
>
> _ll),central_subgroup_info)
>      1
> Error: Type/rank mismatch in argument 'subgroup_info' at (1)
>   In file transport.F90:141
>
>            call tran_find_integral_signatures(signatures,num_G)
>                                              1
> Error: Type/rank mismatch in argument 'signatures' at (1)
> make[1]: *** [transport.o] Error 1
> make[1]: Leaving directory `/home/tkm/md/vasp/wannier901/src'
> make: *** [wannier] Error 2
>
> On Thu, Jul 18, 2013 at 5:23 PM, <wannier-request at quantum-espresso.org
> <mailto:wannier-request at quantum-espresso.org>> wrote:
>
>     Send Wannier mailing list submissions to
>     wannier at quantum-espresso.org <mailto:wannier at quantum-espresso.org>
>
>     To subscribe or unsubscribe via the World Wide Web, visit
>     http://www.democritos.it/mailman/listinfo/wannier
>     or, via email, send a message with subject or body 'help' to
>     wannier-request at quantum-espresso.org
>     <mailto:wannier-request at quantum-espresso.org>
>
>     You can reach the person managing the list at
>     wannier-owner at quantum-espresso.org
>     <mailto:wannier-owner at quantum-espresso.org>
>
>     When replying, please edit your Subject line so it is more specific
>     than "Re: Contents of Wannier digest..."
>
>
>     Today's Topics:
>
>         1. wannier90 installation (Tapas Kumar Maiti)
>
>
>     ----------------------------------------------------------------------
>
>     Message: 1
>     Date: Thu, 18 Jul 2013 10:48:20 +0900
>     From: Tapas Kumar Maiti <tkm.iitkgp at gmail.com
>     <mailto:tkm.iitkgp at gmail.com>>
>     Subject: [Wannier] wannier90 installation
>     To: wannier at quantum-espresso.org <mailto:wannier at quantum-espresso.org>
>     Message-ID:
>
>     <CAJMvxzbpe5bCs4Pt1HzTDbYDm4NMCMk=s0jkw4YMntmVSPjKEw at mail.gmail.com
>     <mailto:s0jkw4YMntmVSPjKEw at mail.gmail.com>>
>     Content-Type: text/plain; charset="iso-8859-1"
>
>     Dear Sir/Madam,
>
>     I have downloaded WANNIER90 and want to install in Linux user directory.
>     gfortran and g95 compiler is available in my PC. I tried to execute make
>     file but failed.
>
>     Can you please advise me how to install and run wannier90 ?
>
>     Best Regards,
>     Tapas
>
>
>     --
>     _____________________________________________________
>     Tapas Kumar Maiti
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     http://www.democritos.it/pipermail/wannier/attachments/20130718/952c8cf5/attachment.html
>
>     ------------------------------
>
>     _______________________________________________
>     Wannier mailing list
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>     http://www.democritos.it/mailman/listinfo/wannier
>
>
>     End of Wannier Digest, Vol 66, Issue 2
>     **************************************
>
>
>
>
> --
> _____________________________________________________
> Tapas Kumar Maiti
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>


From lorenzo.paulatto at impmc.upmc.fr  Fri Jul 19 11:46:37 2013
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Fri, 19 Jul 2013 11:46:37 +0200
Subject: [Wannier] Wannier Digest, Vol 66, Issue 2
In-Reply-To: <CAJMvxza3fXiZc-znusZfwSjGSB6i-baw8yUkfL6dT=Vug-fCjQ@mail.gmail.com>
References: <mailman.3.1374135818.31556.wannier@quantum-espresso.org>
	<CAJMvxza3fXiZc-znusZfwSjGSB6i-baw8yUkfL6dT=Vug-fCjQ@mail.gmail.com>
Message-ID: <51E90AFD.60905@impmc.upmc.fr>

On 07/19/2013 09:14 AM, Tapas Kumar Maiti wrote:
> Here is the attached errors
>
> _*g95 Compilation Errors*_
>
> ...
> make[1]: g95: Command not found
> ...

Dear Tapas,
if you wish to use the g95 compiler it must be properly installed in 
your system.


kind regards

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

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From tkm.iitkgp at gmail.com  Sat Jul 20 16:20:58 2013
From: tkm.iitkgp at gmail.com (Tapas Kumar Maiti)
Date: Sat, 20 Jul 2013 23:20:58 +0900
Subject: [Wannier] Wannier Digest, Vol 66, Issue 4
In-Reply-To: <mailman.3.1374307026.23531.wannier@quantum-espresso.org>
References: <mailman.3.1374307026.23531.wannier@quantum-espresso.org>
Message-ID: <CAJMvxzbEnY5fXV0OEXCR8_5Z6wEUzTMjJdh9DaG6trq=K6xweQ@mail.gmail.com>

Hi Dr. Lorenzo,

I have a mistake. Actually my operating system is CentOS 5 and compiler is
f95 and gfortran.

Could you please help me about how to install wannier90 in CentOS

Best regards,
Tapas



On Sat, Jul 20, 2013 at 4:57 PM, <wannier-request at quantum-espresso.org>wrote:

> Send Wannier mailing list submissions to
>         wannier at quantum-espresso.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>         http://www.democritos.it/mailman/listinfo/wannier
> or, via email, send a message with subject or body 'help' to
>         wannier-request at quantum-espresso.org
>
> You can reach the person managing the list at
>         wannier-owner at quantum-espresso.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Wannier digest..."
>
>
> Today's Topics:
>
>    1. Re: Wannier Digest, Vol 66, Issue 2 (Lorenzo Paulatto)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 19 Jul 2013 11:46:37 +0200
> From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Wannier] Wannier Digest, Vol 66, Issue 2
> To: wannier at quantum-espresso.org
> Message-ID: <51E90AFD.60905 at impmc.upmc.fr>
> Content-Type: text/plain; charset="iso-8859-1"
>
> On 07/19/2013 09:14 AM, Tapas Kumar Maiti wrote:
> > Here is the attached errors
> >
> > _*g95 Compilation Errors*_
> >
> > ...
> > make[1]: g95: Command not found
> > ...
>
> Dear Tapas,
> if you wish to use the g95 compiler it must be properly installed in
> your system.
>
>
> kind regards
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
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> URL:
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>
> ------------------------------
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>
>
> End of Wannier Digest, Vol 66, Issue 4
> **************************************
>



-- 
_____________________________________________________
Tapas Kumar Maiti
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From tkm.iitkgp at gmail.com  Sat Jul 20 16:29:22 2013
From: tkm.iitkgp at gmail.com (Tapas Kumar Maiti)
Date: Sat, 20 Jul 2013 23:29:22 +0900
Subject: [Wannier] Wannier Digest, Vol 66, Issue 3
In-Reply-To: <mailman.51.1374221227.17443.wannier@quantum-espresso.org>
References: <mailman.51.1374221227.17443.wannier@quantum-espresso.org>
Message-ID: <CAJMvxzZ3TM+5Hjq0ST6E=0Q2au2ZNahELnvq_Ujow_=FvYcGKA@mail.gmail.com>

Dear Dr. Arash,

Nice to hear from you. I checked gfortran -version and is 4.1 which is
installed in CentOS 5.
Is there any document about how to install wannier90 in CentOS with
gfortran compiler.

Looking for your response.

With kind regards,
Tapas


On Fri, Jul 19, 2013 at 5:07 PM, <wannier-request at quantum-espresso.org>wrote:

> Send Wannier mailing list submissions to
>         wannier at quantum-espresso.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>         http://www.democritos.it/mailman/listinfo/wannier
> or, via email, send a message with subject or body 'help' to
>         wannier-request at quantum-espresso.org
>
> You can reach the person managing the list at
>         wannier-owner at quantum-espresso.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Wannier digest..."
>
>
> Today's Topics:
>
>    1. Re: Wannier Digest, Vol 66, Issue 2 (Tapas Kumar Maiti)
>    2. Re: Wannier Digest, Vol 66, Issue 2 (Arash Mostofi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 19 Jul 2013 16:14:35 +0900
> From: Tapas Kumar Maiti <tkm.iitkgp at gmail.com>
> Subject: Re: [Wannier] Wannier Digest, Vol 66, Issue 2
> To: wannier at quantum-espresso.org
> Message-ID:
>         <CAJMvxza3fXiZc-znusZfwSjGSB6i-baw8yUkfL6dT=
> Vug-fCjQ at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Here is the attached errors
>
> *g95 Compilation Errors*
>
>  make
> (cd src ; make prog)
> make[1]: Entering directory `/home/tkm/md/vasp/wannier901/src'
> g95 -O2  -c transport.F90
> make[1]: g95: Command not found
> make[1]: *** [transport.o] Error 127
> make[1]: Leaving directory `/home/tkm/md/vasp/wannier901/src'
> make: *** [wannier] Error 2
> *
>
>
> GFORTRAN compilation Errors*
>
> make
> (cd src ; make prog)
> make[1]: Entering directory `/home/tkm/md/vasp/wannier901/src'
> gfortran -O2  -c transport.F90
>  In file transport.F90:1446
>
>      real(kind=dp),allocatable,dimension(:,:),intent(out)   :: signatures
>                                                                         1
> Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
>  In file transport.F90:1474
>
>      allocate(signatures(20,num_bands),stat=ierr)
>                        1
> Error: Syntax error in ALLOCATE statement at (1)
>  In file transport.F90:1617
>
>
> signatures(1,n)=real(signature_basis(1))
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1619
>
>
> signatures(2,n)=aimag(signature_basis(2))
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1620
>
>
> signatures(3,n)=aimag(signature_basis(3))
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1621
>
>
> signatures(4,n)=aimag(signature_basis(4))
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1623
>
>         signatures(5,n) =real(signature_basis(1)
> -signature_basis(5))/2
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1624
>
>         signatures(6,n) =real(signature_basis(7)
> -signature_basis(6))/2
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1625
>
>         signatures(7,n) =real(signature_basis(9)
> -signature_basis(8))/2
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1626
>
>         signatures(8,n) =real(signature_basis(1)
> -signature_basis(10))/2
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1627
>
>         signatures(9,n)
> =real(signature_basis(12)-signature_basis(11))/2
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1628
>
>         signatures(10,n)=real(signature_basis(1)
> -signature_basis(13))/2
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1630
>
>
> signatures(11,n)=aimag(3*signature_basis(2)-signature_basis(14))/4
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1631
>
>
> signatures(12,n)=aimag(2*signature_basis(3)+signature_basis(16)-signatu
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1632
>
>
> signatures(13,n)=aimag(2*signature_basis(4)+signature_basis(18)-signatu
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1633
>
>
> signatures(14,n)=aimag(2*signature_basis(2)-signature_basis(20)-signatu
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1634
>
>
> signatures(15,n)=aimag(signature_basis(23)+signature_basis(22)-signatur
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1635
>
>
> signatures(16,n)=aimag(2*signature_basis(2)-signature_basis(26)-signatu
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1636
>
>
> signatures(17,n)=aimag(3*signature_basis(3)-signature_basis(27))/4
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1637
>
>
> signatures(18,n)=aimag(2*signature_basis(4)+signature_basis(29)-signatu
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1638
>
>
> signatures(19,n)=aimag(2*signature_basis(3)-signature_basis(31)-signatu
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1639
>
>
> signatures(20,n)=aimag(3*signature_basis(4)-signature_basis(32))/4
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:1645
>
>                 write(stdout,*)ig-1,signatures(ig,n)
>                                              1
> Error: Syntax error in WRITE statement at (1)
>  In file transport.F90:1653
>
>            mag_signature_sq=mag_signature_sq+abs(signatures(ig,n))**2
>                                                           1
> Error: Syntax error in argument list at (1)
>  In file transport.F90:1655
>
>         signatures(:,n)=signatures(:,n)/dsqrt(mag_signature_sq)
>        1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:2187
>
>     integer,intent(out),allocatable,dimension(:,:)  :: subgroup_info
>                                                                    1
> Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
>  In file transport.F90:2201
>
>
> allocate(subgroup_info(size(Array_groups),maxval(Array_groups)),stat=ierr)
>                          1
> Error: Syntax error in ALLOCATE statement at (1)
>  In file transport.F90:2250
>
>            subgroup_info(j,k)=group_subgroups(k)
>           1
> Error: Unclassifiable statement at (1)
>  In file transport.F90:2367
>
>     integer,intent(out),allocatable,dimension(:) :: array_groups
>                                                                1
> Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
>  In file transport.F90:2454
>
>     allocate(array_groups(array_idx),stat=ierr)
>                         1
> Error: Syntax error in ALLOCATE statement at (1)
>  In file transport.F90:2356
>
>   subroutine group(array,array_groups)
>                                     1
> Error: Symbol 'array_groups' at (1) has no IMPLICIT type
>  In file transport.F90:2168
>
> _info)
>     1
> Error: Symbol 'subgroup_info' at (1) has no IMPLICIT type
>  In file transport.F90:1427
>
>  subroutine tran_find_integral_signatures(signatures,num_G)
>                                                    1
> Error: Symbol 'signatures' at (1) has no IMPLICIT type
>  In file transport.F90:2233
>
>         call group(sorted_group_array,group_subgroups)
>                                      1
> Error: Type/rank mismatch in argument 'array_groups' at (1)
>  In file transport.F90:1821
>
>         call group(PL,PL_groups)
>                      1
> Error: Type/rank mismatch in argument 'array_groups' at (1)
>  In file transport.F90:1837
>
>         call
> master_sort_and_group(PL,PL_groups,tran_num_ll,PL_subgroup_info)
>                                                            1
> Error: Type/rank mismatch in argument 'subgroup_info' at (1)
>  In file transport.F90:1903
>
>     call group(central_region,central_region_groups)
>                              1
> Error: Type/rank mismatch in argument 'array_groups' at (1)
>  In file transport.F90:1919
>
> _ll),central_subgroup_info)
>     1
> Error: Type/rank mismatch in argument 'subgroup_info' at (1)
>  In file transport.F90:141
>
>           call tran_find_integral_signatures(signatures,num_G)
>                                             1
> Error: Type/rank mismatch in argument 'signatures' at (1)
> make[1]: *** [transport.o] Error 1
> make[1]: Leaving directory `/home/tkm/md/vasp/wannier901/src'
> make: *** [wannier] Error 2
>
> On Thu, Jul 18, 2013 at 5:23 PM, <wannier-request at quantum-espresso.org
> >wrote:
>
> > Send Wannier mailing list submissions to
> >         wannier at quantum-espresso.org
> >
> > To subscribe or unsubscribe via the World Wide Web, visit
> >         http://www.democritos.it/mailman/listinfo/wannier
> > or, via email, send a message with subject or body 'help' to
> >         wannier-request at quantum-espresso.org
> >
> > You can reach the person managing the list at
> >         wannier-owner at quantum-espresso.org
> >
> > When replying, please edit your Subject line so it is more specific
> > than "Re: Contents of Wannier digest..."
> >
> >
> > Today's Topics:
> >
> >    1. wannier90 installation (Tapas Kumar Maiti)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Thu, 18 Jul 2013 10:48:20 +0900
> > From: Tapas Kumar Maiti <tkm.iitkgp at gmail.com>
> > Subject: [Wannier] wannier90 installation
> > To: wannier at quantum-espresso.org
> > Message-ID:
> >         <CAJMvxzbpe5bCs4Pt1HzTDbYDm4NMCMk=
> > s0jkw4YMntmVSPjKEw at mail.gmail.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Dear Sir/Madam,
> >
> > I have downloaded WANNIER90 and want to install in Linux user directory.
> > gfortran and g95 compiler is available in my PC. I tried to execute make
> > file but failed.
> >
> > Can you please advise me how to install and run wannier90 ?
> >
> > Best Regards,
> > Tapas
> >
> >
> > --
> > _____________________________________________________
> > Tapas Kumar Maiti
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL:
> >
> http://www.democritos.it/pipermail/wannier/attachments/20130718/952c8cf5/attachment.html
> >
> > ------------------------------
> >
> > _______________________________________________
> > Wannier mailing list
> > Wannier at quantum-espresso.org
> > http://www.democritos.it/mailman/listinfo/wannier
> >
> >
> > End of Wannier Digest, Vol 66, Issue 2
> > **************************************
> >
>
>
>
> --
> _____________________________________________________
> Tapas Kumar Maiti
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 2
> Date: Fri, 19 Jul 2013 08:43:08 +0100
> From: Arash Mostofi <a.mostofi at imperial.ac.uk>
> Subject: Re: [Wannier] Wannier Digest, Vol 66, Issue 2
> To: wannier at quantum-espresso.org
> Message-ID: <51E8EE0C.8050108 at imperial.ac.uk>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Dear Tapas,
>
> Thanks for your email. This issue was discussed on the Abinit forum as
> well:
>
> http://forum.abinit.org/viewtopic.php?f=17&t=297
>
> I'm guessing that you need to upgrade your compiler to something more
> recent (ie > 4.1). You can check which version you are using by typing
>
> $> gfortran --version
>
> which for me gives
>
> $> gfortran --version
> GNU Fortran (GCC) 4.5.3
> Copyright (C) 2010 Free Software Foundation, Inc.
>
> Best wishes,
>
> Arash
>
> --
> Dr Arash A Mostofi
> Departments of Materials and Physics
> Deputy Director, CDT on Theory and Simulation of Materials
> Imperial College London, London SW7 2AZ, UK
> +44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi
>
> On 19/07/2013 08:14, Tapas Kumar Maiti wrote:
> > Here is the attached errors
> >
> > _*g95 Compilation Errors*_
> >
> >   make
> > (cd src ; make prog)
> > make[1]: Entering directory `/home/tkm/md/vasp/wannier901/src'
> > g95 -O2  -c transport.F90
> > make[1]: g95: Command not found
> > make[1]: *** [transport.o] Error 127
> > make[1]: Leaving directory `/home/tkm/md/vasp/wannier901/src'
> > make: *** [wannier] Error 2
> > _*
> >
> >
> > GFORTRAN compilation Errors*_
> >
> > make
> > (cd src ; make prog)
> > make[1]: Entering directory `/home/tkm/md/vasp/wannier901/src'
> > gfortran -O2  -c transport.F90
> >   In file transport.F90:1446
> >
> >       real(kind=dp),allocatable,dimension(:,:),intent(out)   ::
> signatures
> >
>  1
> > Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
> >   In file transport.F90:1474
> >
> >       allocate(signatures(20,num_bands),stat=ierr)
> >                         1
> > Error: Syntax error in ALLOCATE statement at (1)
> >   In file transport.F90:1617
> >
> >          signatures(1,n)=real(signature_basis(1))
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1619
> >
> >          signatures(2,n)=aimag(signature_basis(2))
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1620
> >
> >          signatures(3,n)=aimag(signature_basis(3))
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1621
> >
> >          signatures(4,n)=aimag(signature_basis(4))
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1623
> >
> >          signatures(5,n) =real(signature_basis(1) -signature_basis(5))/2
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1624
> >
> >          signatures(6,n) =real(signature_basis(7) -signature_basis(6))/2
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1625
> >
> >          signatures(7,n) =real(signature_basis(9) -signature_basis(8))/2
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1626
> >
> >          signatures(8,n) =real(signature_basis(1) -signature_basis(10))/2
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1627
> >
> >          signatures(9,n) =real(signature_basis(12)-signature_basis(11))/2
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1628
> >
> >          signatures(10,n)=real(signature_basis(1) -signature_basis(13))/2
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1630
> >
> >
>  signatures(11,n)=aimag(3*signature_basis(2)-signature_basis(14))/4
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1631
> >
> >
> > signatures(12,n)=aimag(2*signature_basis(3)+signature_basis(16)-signatu
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1632
> >
> >
> > signatures(13,n)=aimag(2*signature_basis(4)+signature_basis(18)-signatu
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1633
> >
> >
> > signatures(14,n)=aimag(2*signature_basis(2)-signature_basis(20)-signatu
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1634
> >
> >
> > signatures(15,n)=aimag(signature_basis(23)+signature_basis(22)-signatur
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1635
> >
> >
> > signatures(16,n)=aimag(2*signature_basis(2)-signature_basis(26)-signatu
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1636
> >
> >
>  signatures(17,n)=aimag(3*signature_basis(3)-signature_basis(27))/4
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1637
> >
> >
> > signatures(18,n)=aimag(2*signature_basis(4)+signature_basis(29)-signatu
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1638
> >
> >
> > signatures(19,n)=aimag(2*signature_basis(3)-signature_basis(31)-signatu
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1639
> >
> >
>  signatures(20,n)=aimag(3*signature_basis(4)-signature_basis(32))/4
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:1645
> >
> >                  write(stdout,*)ig-1,signatures(ig,n)
> >                                               1
> > Error: Syntax error in WRITE statement at (1)
> >   In file transport.F90:1653
> >
> >             mag_signature_sq=mag_signature_sq+abs(signatures(ig,n))**2
> >                                                            1
> > Error: Syntax error in argument list at (1)
> >   In file transport.F90:1655
> >
> >          signatures(:,n)=signatures(:,n)/dsqrt(mag_signature_sq)
> >         1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:2187
> >
> >      integer,intent(out),allocatable,dimension(:,:)  :: subgroup_info
> >                                                                     1
> > Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
> >   In file transport.F90:2201
> >
> >
> >
> allocate(subgroup_info(size(Array_groups),maxval(Array_groups)),stat=ierr)
> >                           1
> > Error: Syntax error in ALLOCATE statement at (1)
> >   In file transport.F90:2250
> >
> >             subgroup_info(j,k)=group_subgroups(k)
> >            1
> > Error: Unclassifiable statement at (1)
> >   In file transport.F90:2367
> >
> >      integer,intent(out),allocatable,dimension(:) :: array_groups
> >                                                                 1
> > Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
> >   In file transport.F90:2454
> >
> >      allocate(array_groups(array_idx),stat=ierr)
> >                          1
> > Error: Syntax error in ALLOCATE statement at (1)
> >   In file transport.F90:2356
> >
> >    subroutine group(array,array_groups)
> >                                      1
> > Error: Symbol 'array_groups' at (1) has no IMPLICIT type
> >   In file transport.F90:2168
> >
> > _info)
> >      1
> > Error: Symbol 'subgroup_info' at (1) has no IMPLICIT type
> >   In file transport.F90:1427
> >
> >   subroutine tran_find_integral_signatures(signatures,num_G)
> >                                                     1
> > Error: Symbol 'signatures' at (1) has no IMPLICIT type
> >   In file transport.F90:2233
> >
> >          call group(sorted_group_array,group_subgroups)
> >                                       1
> > Error: Type/rank mismatch in argument 'array_groups' at (1)
> >   In file transport.F90:1821
> >
> >          call group(PL,PL_groups)
> >                       1
> > Error: Type/rank mismatch in argument 'array_groups' at (1)
> >   In file transport.F90:1837
> >
> >          call
> > master_sort_and_group(PL,PL_groups,tran_num_ll,PL_subgroup_info)
> >                                                             1
> > Error: Type/rank mismatch in argument 'subgroup_info' at (1)
> >   In file transport.F90:1903
> >
> >      call group(central_region,central_region_groups)
> >                               1
> > Error: Type/rank mismatch in argument 'array_groups' at (1)
> >   In file transport.F90:1919
> >
> > _ll),central_subgroup_info)
> >      1
> > Error: Type/rank mismatch in argument 'subgroup_info' at (1)
> >   In file transport.F90:141
> >
> >            call tran_find_integral_signatures(signatures,num_G)
> >                                              1
> > Error: Type/rank mismatch in argument 'signatures' at (1)
> > make[1]: *** [transport.o] Error 1
> > make[1]: Leaving directory `/home/tkm/md/vasp/wannier901/src'
> > make: *** [wannier] Error 2
> >
> > On Thu, Jul 18, 2013 at 5:23 PM, <wannier-request at quantum-espresso.org
> > <mailto:wannier-request at quantum-espresso.org>> wrote:
> >
> >     Send Wannier mailing list submissions to
> >     wannier at quantum-espresso.org <mailto:wannier at quantum-espresso.org>
> >
> >     To subscribe or unsubscribe via the World Wide Web, visit
> >     http://www.democritos.it/mailman/listinfo/wannier
> >     or, via email, send a message with subject or body 'help' to
> >     wannier-request at quantum-espresso.org
> >     <mailto:wannier-request at quantum-espresso.org>
> >
> >     You can reach the person managing the list at
> >     wannier-owner at quantum-espresso.org
> >     <mailto:wannier-owner at quantum-espresso.org>
> >
> >     When replying, please edit your Subject line so it is more specific
> >     than "Re: Contents of Wannier digest..."
> >
> >
> >     Today's Topics:
> >
> >         1. wannier90 installation (Tapas Kumar Maiti)
> >
> >
> >
> ----------------------------------------------------------------------
> >
> >     Message: 1
> >     Date: Thu, 18 Jul 2013 10:48:20 +0900
> >     From: Tapas Kumar Maiti <tkm.iitkgp at gmail.com
> >     <mailto:tkm.iitkgp at gmail.com>>
> >     Subject: [Wannier] wannier90 installation
> >     To: wannier at quantum-espresso.org <mailto:
> wannier at quantum-espresso.org>
> >     Message-ID:
> >
> >     <CAJMvxzbpe5bCs4Pt1HzTDbYDm4NMCMk=s0jkw4YMntmVSPjKEw at mail.gmail.com
> >     <mailto:s0jkw4YMntmVSPjKEw at mail.gmail.com>>
> >     Content-Type: text/plain; charset="iso-8859-1"
> >
> >     Dear Sir/Madam,
> >
> >     I have downloaded WANNIER90 and want to install in Linux user
> directory.
> >     gfortran and g95 compiler is available in my PC. I tried to execute
> make
> >     file but failed.
> >
> >     Can you please advise me how to install and run wannier90 ?
> >
> >     Best Regards,
> >     Tapas
> >
> >
> >     --
> >     _____________________________________________________
> >     Tapas Kumar Maiti
> >     -------------- next part --------------
> >     An HTML attachment was scrubbed...
> >     URL:
> >
> http://www.democritos.it/pipermail/wannier/attachments/20130718/952c8cf5/attachment.html
> >
> >     ------------------------------
> >
> >     _______________________________________________
> >     Wannier mailing list
> >     Wannier at quantum-espresso.org <mailto:Wannier at quantum-espresso.org>
> >     http://www.democritos.it/mailman/listinfo/wannier
> >
> >
> >     End of Wannier Digest, Vol 66, Issue 2
> >     **************************************
> >
> >
> >
> >
> > --
> > _____________________________________________________
> > Tapas Kumar Maiti
> >
> >
> > _______________________________________________
> > Wannier mailing list
> > Wannier at quantum-espresso.org
> > http://www.democritos.it/mailman/listinfo/wannier
> >
>
>
> ------------------------------
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>
>
> End of Wannier Digest, Vol 66, Issue 3
> **************************************
>



-- 
_____________________________________________________
Tapas Kumar Maiti
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From tkm.iitkgp at gmail.com  Thu Jul 25 09:20:00 2013
From: tkm.iitkgp at gmail.com (Tapas Kumar Maiti)
Date: Thu, 25 Jul 2013 16:20:00 +0900
Subject: [Wannier] Wannier Digest, Vol 66, Issue 3
In-Reply-To: <CAJMvxzZ3TM+5Hjq0ST6E=0Q2au2ZNahELnvq_Ujow_=FvYcGKA@mail.gmail.com>
References: <mailman.51.1374221227.17443.wannier@quantum-espresso.org>
	<CAJMvxzZ3TM+5Hjq0ST6E=0Q2au2ZNahELnvq_Ujow_=FvYcGKA@mail.gmail.com>
Message-ID: <CAJMvxza0aMNhEcrpHGX3iK_MVnQuuYafb2dYMADgY2qELsKzpw@mail.gmail.com>

Hi Prof. Arash A Mostofi.

I have tried with gfortran4.4 and is running. Thank you very much.

Regards,
Tapas

On Sat, Jul 20, 2013 at 11:29 PM, Tapas Kumar Maiti <tkm.iitkgp at gmail.com>wrote:

> Dear Dr. Arash,
>
> Nice to hear from you. I checked gfortran -version and is 4.1 which is
> installed in CentOS 5.
> Is there any document about how to install wannier90 in CentOS with
> gfortran compiler.
>
> Looking for your response.
>
> With kind regards,
> Tapas
>
>
> On Fri, Jul 19, 2013 at 5:07 PM, <wannier-request at quantum-espresso.org>wrote:
>
>> Send Wannier mailing list submissions to
>>         wannier at quantum-espresso.org
>>
>> To subscribe or unsubscribe via the World Wide Web, visit
>>         http://www.democritos.it/mailman/listinfo/wannier
>> or, via email, send a message with subject or body 'help' to
>>         wannier-request at quantum-espresso.org
>>
>> You can reach the person managing the list at
>>         wannier-owner at quantum-espresso.org
>>
>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of Wannier digest..."
>>
>>
>> Today's Topics:
>>
>>    1. Re: Wannier Digest, Vol 66, Issue 2 (Tapas Kumar Maiti)
>>    2. Re: Wannier Digest, Vol 66, Issue 2 (Arash Mostofi)
>>
>>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Fri, 19 Jul 2013 16:14:35 +0900
>> From: Tapas Kumar Maiti <tkm.iitkgp at gmail.com>
>> Subject: Re: [Wannier] Wannier Digest, Vol 66, Issue 2
>> To: wannier at quantum-espresso.org
>> Message-ID:
>>         <CAJMvxza3fXiZc-znusZfwSjGSB6i-baw8yUkfL6dT=
>> Vug-fCjQ at mail.gmail.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Here is the attached errors
>>
>> *g95 Compilation Errors*
>>
>>  make
>> (cd src ; make prog)
>> make[1]: Entering directory `/home/tkm/md/vasp/wannier901/src'
>> g95 -O2  -c transport.F90
>> make[1]: g95: Command not found
>> make[1]: *** [transport.o] Error 127
>> make[1]: Leaving directory `/home/tkm/md/vasp/wannier901/src'
>> make: *** [wannier] Error 2
>> *
>>
>>
>> GFORTRAN compilation Errors*
>>
>> make
>> (cd src ; make prog)
>> make[1]: Entering directory `/home/tkm/md/vasp/wannier901/src'
>> gfortran -O2  -c transport.F90
>>  In file transport.F90:1446
>>
>>      real(kind=dp),allocatable,dimension(:,:),intent(out)   :: signatures
>>                                                                         1
>> Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
>>  In file transport.F90:1474
>>
>>      allocate(signatures(20,num_bands),stat=ierr)
>>                        1
>> Error: Syntax error in ALLOCATE statement at (1)
>>  In file transport.F90:1617
>>
>>
>> signatures(1,n)=real(signature_basis(1))
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1619
>>
>>
>> signatures(2,n)=aimag(signature_basis(2))
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1620
>>
>>
>> signatures(3,n)=aimag(signature_basis(3))
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1621
>>
>>
>> signatures(4,n)=aimag(signature_basis(4))
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1623
>>
>>         signatures(5,n) =real(signature_basis(1)
>> -signature_basis(5))/2
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1624
>>
>>         signatures(6,n) =real(signature_basis(7)
>> -signature_basis(6))/2
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1625
>>
>>         signatures(7,n) =real(signature_basis(9)
>> -signature_basis(8))/2
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1626
>>
>>         signatures(8,n) =real(signature_basis(1)
>> -signature_basis(10))/2
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1627
>>
>>         signatures(9,n)
>> =real(signature_basis(12)-signature_basis(11))/2
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1628
>>
>>         signatures(10,n)=real(signature_basis(1)
>> -signature_basis(13))/2
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1630
>>
>>
>> signatures(11,n)=aimag(3*signature_basis(2)-signature_basis(14))/4
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1631
>>
>>
>> signatures(12,n)=aimag(2*signature_basis(3)+signature_basis(16)-signatu
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1632
>>
>>
>> signatures(13,n)=aimag(2*signature_basis(4)+signature_basis(18)-signatu
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1633
>>
>>
>> signatures(14,n)=aimag(2*signature_basis(2)-signature_basis(20)-signatu
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1634
>>
>>
>> signatures(15,n)=aimag(signature_basis(23)+signature_basis(22)-signatur
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1635
>>
>>
>> signatures(16,n)=aimag(2*signature_basis(2)-signature_basis(26)-signatu
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1636
>>
>>
>> signatures(17,n)=aimag(3*signature_basis(3)-signature_basis(27))/4
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1637
>>
>>
>> signatures(18,n)=aimag(2*signature_basis(4)+signature_basis(29)-signatu
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1638
>>
>>
>> signatures(19,n)=aimag(2*signature_basis(3)-signature_basis(31)-signatu
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1639
>>
>>
>> signatures(20,n)=aimag(3*signature_basis(4)-signature_basis(32))/4
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:1645
>>
>>                 write(stdout,*)ig-1,signatures(ig,n)
>>                                              1
>> Error: Syntax error in WRITE statement at (1)
>>  In file transport.F90:1653
>>
>>            mag_signature_sq=mag_signature_sq+abs(signatures(ig,n))**2
>>                                                           1
>> Error: Syntax error in argument list at (1)
>>  In file transport.F90:1655
>>
>>         signatures(:,n)=signatures(:,n)/dsqrt(mag_signature_sq)
>>        1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:2187
>>
>>     integer,intent(out),allocatable,dimension(:,:)  :: subgroup_info
>>                                                                    1
>> Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
>>  In file transport.F90:2201
>>
>>
>> allocate(subgroup_info(size(Array_groups),maxval(Array_groups)),stat=ierr)
>>                          1
>> Error: Syntax error in ALLOCATE statement at (1)
>>  In file transport.F90:2250
>>
>>            subgroup_info(j,k)=group_subgroups(k)
>>           1
>> Error: Unclassifiable statement at (1)
>>  In file transport.F90:2367
>>
>>     integer,intent(out),allocatable,dimension(:) :: array_groups
>>                                                                1
>> Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
>>  In file transport.F90:2454
>>
>>     allocate(array_groups(array_idx),stat=ierr)
>>                         1
>> Error: Syntax error in ALLOCATE statement at (1)
>>  In file transport.F90:2356
>>
>>   subroutine group(array,array_groups)
>>                                     1
>> Error: Symbol 'array_groups' at (1) has no IMPLICIT type
>>  In file transport.F90:2168
>>
>> _info)
>>     1
>> Error: Symbol 'subgroup_info' at (1) has no IMPLICIT type
>>  In file transport.F90:1427
>>
>>  subroutine tran_find_integral_signatures(signatures,num_G)
>>                                                    1
>> Error: Symbol 'signatures' at (1) has no IMPLICIT type
>>  In file transport.F90:2233
>>
>>         call group(sorted_group_array,group_subgroups)
>>                                      1
>> Error: Type/rank mismatch in argument 'array_groups' at (1)
>>  In file transport.F90:1821
>>
>>         call group(PL,PL_groups)
>>                      1
>> Error: Type/rank mismatch in argument 'array_groups' at (1)
>>  In file transport.F90:1837
>>
>>         call
>> master_sort_and_group(PL,PL_groups,tran_num_ll,PL_subgroup_info)
>>                                                            1
>> Error: Type/rank mismatch in argument 'subgroup_info' at (1)
>>  In file transport.F90:1903
>>
>>     call group(central_region,central_region_groups)
>>                              1
>> Error: Type/rank mismatch in argument 'array_groups' at (1)
>>  In file transport.F90:1919
>>
>> _ll),central_subgroup_info)
>>     1
>> Error: Type/rank mismatch in argument 'subgroup_info' at (1)
>>  In file transport.F90:141
>>
>>           call tran_find_integral_signatures(signatures,num_G)
>>                                             1
>> Error: Type/rank mismatch in argument 'signatures' at (1)
>> make[1]: *** [transport.o] Error 1
>> make[1]: Leaving directory `/home/tkm/md/vasp/wannier901/src'
>> make: *** [wannier] Error 2
>>
>> On Thu, Jul 18, 2013 at 5:23 PM, <wannier-request at quantum-espresso.org
>> >wrote:
>>
>> > Send Wannier mailing list submissions to
>> >         wannier at quantum-espresso.org
>> >
>> > To subscribe or unsubscribe via the World Wide Web, visit
>> >         http://www.democritos.it/mailman/listinfo/wannier
>> > or, via email, send a message with subject or body 'help' to
>> >         wannier-request at quantum-espresso.org
>> >
>> > You can reach the person managing the list at
>> >         wannier-owner at quantum-espresso.org
>> >
>> > When replying, please edit your Subject line so it is more specific
>> > than "Re: Contents of Wannier digest..."
>> >
>> >
>> > Today's Topics:
>> >
>> >    1. wannier90 installation (Tapas Kumar Maiti)
>> >
>> >
>> > ----------------------------------------------------------------------
>> >
>> > Message: 1
>> > Date: Thu, 18 Jul 2013 10:48:20 +0900
>> > From: Tapas Kumar Maiti <tkm.iitkgp at gmail.com>
>> > Subject: [Wannier] wannier90 installation
>> > To: wannier at quantum-espresso.org
>> > Message-ID:
>> >         <CAJMvxzbpe5bCs4Pt1HzTDbYDm4NMCMk=
>> > s0jkw4YMntmVSPjKEw at mail.gmail.com>
>> > Content-Type: text/plain; charset="iso-8859-1"
>> >
>> > Dear Sir/Madam,
>> >
>> > I have downloaded WANNIER90 and want to install in Linux user directory.
>> > gfortran and g95 compiler is available in my PC. I tried to execute make
>> > file but failed.
>> >
>> > Can you please advise me how to install and run wannier90 ?
>> >
>> > Best Regards,
>> > Tapas
>> >
>> >
>> > --
>> > _____________________________________________________
>> > Tapas Kumar Maiti
>> > -------------- next part --------------
>> > An HTML attachment was scrubbed...
>> > URL:
>> >
>> http://www.democritos.it/pipermail/wannier/attachments/20130718/952c8cf5/attachment.html
>> >
>> > ------------------------------
>> >
>> > _______________________________________________
>> > Wannier mailing list
>> > Wannier at quantum-espresso.org
>> > http://www.democritos.it/mailman/listinfo/wannier
>> >
>> >
>> > End of Wannier Digest, Vol 66, Issue 2
>> > **************************************
>> >
>>
>>
>>
>> --
>> _____________________________________________________
>> Tapas Kumar Maiti
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> http://www.democritos.it/pipermail/wannier/attachments/20130719/53511751/attachment-0001.htm
>>
>> ------------------------------
>>
>> Message: 2
>> Date: Fri, 19 Jul 2013 08:43:08 +0100
>> From: Arash Mostofi <a.mostofi at imperial.ac.uk>
>> Subject: Re: [Wannier] Wannier Digest, Vol 66, Issue 2
>> To: wannier at quantum-espresso.org
>> Message-ID: <51E8EE0C.8050108 at imperial.ac.uk>
>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>>
>> Dear Tapas,
>>
>> Thanks for your email. This issue was discussed on the Abinit forum as
>> well:
>>
>> http://forum.abinit.org/viewtopic.php?f=17&t=297
>>
>> I'm guessing that you need to upgrade your compiler to something more
>> recent (ie > 4.1). You can check which version you are using by typing
>>
>> $> gfortran --version
>>
>> which for me gives
>>
>> $> gfortran --version
>> GNU Fortran (GCC) 4.5.3
>> Copyright (C) 2010 Free Software Foundation, Inc.
>>
>> Best wishes,
>>
>> Arash
>>
>> --
>> Dr Arash A Mostofi
>> Departments of Materials and Physics
>> Deputy Director, CDT on Theory and Simulation of Materials
>> Imperial College London, London SW7 2AZ, UK
>> +44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi
>>
>> On 19/07/2013 08:14, Tapas Kumar Maiti wrote:
>> > Here is the attached errors
>> >
>> > _*g95 Compilation Errors*_
>> >
>> >   make
>> > (cd src ; make prog)
>> > make[1]: Entering directory `/home/tkm/md/vasp/wannier901/src'
>> > g95 -O2  -c transport.F90
>> > make[1]: g95: Command not found
>> > make[1]: *** [transport.o] Error 127
>> > make[1]: Leaving directory `/home/tkm/md/vasp/wannier901/src'
>> > make: *** [wannier] Error 2
>> > _*
>> >
>> >
>> > GFORTRAN compilation Errors*_
>> >
>> > make
>> > (cd src ; make prog)
>> > make[1]: Entering directory `/home/tkm/md/vasp/wannier901/src'
>> > gfortran -O2  -c transport.F90
>> >   In file transport.F90:1446
>> >
>> >       real(kind=dp),allocatable,dimension(:,:),intent(out)   ::
>> signatures
>> >
>>  1
>> > Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
>> >   In file transport.F90:1474
>> >
>> >       allocate(signatures(20,num_bands),stat=ierr)
>> >                         1
>> > Error: Syntax error in ALLOCATE statement at (1)
>> >   In file transport.F90:1617
>> >
>> >          signatures(1,n)=real(signature_basis(1))
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1619
>> >
>> >          signatures(2,n)=aimag(signature_basis(2))
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1620
>> >
>> >          signatures(3,n)=aimag(signature_basis(3))
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1621
>> >
>> >          signatures(4,n)=aimag(signature_basis(4))
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1623
>> >
>> >          signatures(5,n) =real(signature_basis(1) -signature_basis(5))/2
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1624
>> >
>> >          signatures(6,n) =real(signature_basis(7) -signature_basis(6))/2
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1625
>> >
>> >          signatures(7,n) =real(signature_basis(9) -signature_basis(8))/2
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1626
>> >
>> >          signatures(8,n) =real(signature_basis(1)
>> -signature_basis(10))/2
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1627
>> >
>> >          signatures(9,n)
>> =real(signature_basis(12)-signature_basis(11))/2
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1628
>> >
>> >          signatures(10,n)=real(signature_basis(1)
>> -signature_basis(13))/2
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1630
>> >
>> >
>>  signatures(11,n)=aimag(3*signature_basis(2)-signature_basis(14))/4
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1631
>> >
>> >
>> > signatures(12,n)=aimag(2*signature_basis(3)+signature_basis(16)-signatu
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1632
>> >
>> >
>> > signatures(13,n)=aimag(2*signature_basis(4)+signature_basis(18)-signatu
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1633
>> >
>> >
>> > signatures(14,n)=aimag(2*signature_basis(2)-signature_basis(20)-signatu
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1634
>> >
>> >
>> > signatures(15,n)=aimag(signature_basis(23)+signature_basis(22)-signatur
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1635
>> >
>> >
>> > signatures(16,n)=aimag(2*signature_basis(2)-signature_basis(26)-signatu
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1636
>> >
>> >
>>  signatures(17,n)=aimag(3*signature_basis(3)-signature_basis(27))/4
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1637
>> >
>> >
>> > signatures(18,n)=aimag(2*signature_basis(4)+signature_basis(29)-signatu
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1638
>> >
>> >
>> > signatures(19,n)=aimag(2*signature_basis(3)-signature_basis(31)-signatu
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1639
>> >
>> >
>>  signatures(20,n)=aimag(3*signature_basis(4)-signature_basis(32))/4
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:1645
>> >
>> >                  write(stdout,*)ig-1,signatures(ig,n)
>> >                                               1
>> > Error: Syntax error in WRITE statement at (1)
>> >   In file transport.F90:1653
>> >
>> >             mag_signature_sq=mag_signature_sq+abs(signatures(ig,n))**2
>> >                                                            1
>> > Error: Syntax error in argument list at (1)
>> >   In file transport.F90:1655
>> >
>> >          signatures(:,n)=signatures(:,n)/dsqrt(mag_signature_sq)
>> >         1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:2187
>> >
>> >      integer,intent(out),allocatable,dimension(:,:)  :: subgroup_info
>> >                                                                     1
>> > Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
>> >   In file transport.F90:2201
>> >
>> >
>> >
>> allocate(subgroup_info(size(Array_groups),maxval(Array_groups)),stat=ierr)
>> >                           1
>> > Error: Syntax error in ALLOCATE statement at (1)
>> >   In file transport.F90:2250
>> >
>> >             subgroup_info(j,k)=group_subgroups(k)
>> >            1
>> > Error: Unclassifiable statement at (1)
>> >   In file transport.F90:2367
>> >
>> >      integer,intent(out),allocatable,dimension(:) :: array_groups
>> >                                                                 1
>> > Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)
>> >   In file transport.F90:2454
>> >
>> >      allocate(array_groups(array_idx),stat=ierr)
>> >                          1
>> > Error: Syntax error in ALLOCATE statement at (1)
>> >   In file transport.F90:2356
>> >
>> >    subroutine group(array,array_groups)
>> >                                      1
>> > Error: Symbol 'array_groups' at (1) has no IMPLICIT type
>> >   In file transport.F90:2168
>> >
>> > _info)
>> >      1
>> > Error: Symbol 'subgroup_info' at (1) has no IMPLICIT type
>> >   In file transport.F90:1427
>> >
>> >   subroutine tran_find_integral_signatures(signatures,num_G)
>> >                                                     1
>> > Error: Symbol 'signatures' at (1) has no IMPLICIT type
>> >   In file transport.F90:2233
>> >
>> >          call group(sorted_group_array,group_subgroups)
>> >                                       1
>> > Error: Type/rank mismatch in argument 'array_groups' at (1)
>> >   In file transport.F90:1821
>> >
>> >          call group(PL,PL_groups)
>> >                       1
>> > Error: Type/rank mismatch in argument 'array_groups' at (1)
>> >   In file transport.F90:1837
>> >
>> >          call
>> > master_sort_and_group(PL,PL_groups,tran_num_ll,PL_subgroup_info)
>> >                                                             1
>> > Error: Type/rank mismatch in argument 'subgroup_info' at (1)
>> >   In file transport.F90:1903
>> >
>> >      call group(central_region,central_region_groups)
>> >                               1
>> > Error: Type/rank mismatch in argument 'array_groups' at (1)
>> >   In file transport.F90:1919
>> >
>> > _ll),central_subgroup_info)
>> >      1
>> > Error: Type/rank mismatch in argument 'subgroup_info' at (1)
>> >   In file transport.F90:141
>> >
>> >            call tran_find_integral_signatures(signatures,num_G)
>> >                                              1
>> > Error: Type/rank mismatch in argument 'signatures' at (1)
>> > make[1]: *** [transport.o] Error 1
>> > make[1]: Leaving directory `/home/tkm/md/vasp/wannier901/src'
>> > make: *** [wannier] Error 2
>> >
>> > On Thu, Jul 18, 2013 at 5:23 PM, <wannier-request at quantum-espresso.org
>> > <mailto:wannier-request at quantum-espresso.org>> wrote:
>> >
>> >     Send Wannier mailing list submissions to
>> >     wannier at quantum-espresso.org <mailto:wannier at quantum-espresso.org>
>> >
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>> >     or, via email, send a message with subject or body 'help' to
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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. wannier90 installation (Tapas Kumar Maiti)
>> >
>> >
>> >
>> ----------------------------------------------------------------------
>> >
>> >     Message: 1
>> >     Date: Thu, 18 Jul 2013 10:48:20 +0900
>> >     From: Tapas Kumar Maiti <tkm.iitkgp at gmail.com
>> >     <mailto:tkm.iitkgp at gmail.com>>
>> >     Subject: [Wannier] wannier90 installation
>> >     To: wannier at quantum-espresso.org <mailto:
>> wannier at quantum-espresso.org>
>> >     Message-ID:
>> >
>> >     <CAJMvxzbpe5bCs4Pt1HzTDbYDm4NMCMk=s0jkw4YMntmVSPjKEw at mail.gmail.com
>> >     <mailto:s0jkw4YMntmVSPjKEw at mail.gmail.com>>
>> >     Content-Type: text/plain; charset="iso-8859-1"
>> >
>> >     Dear Sir/Madam,
>> >
>> >     I have downloaded WANNIER90 and want to install in Linux user
>> directory.
>> >     gfortran and g95 compiler is available in my PC. I tried to execute
>> make
>> >     file but failed.
>> >
>> >     Can you please advise me how to install and run wannier90 ?
>> >
>> >     Best Regards,
>> >     Tapas
>> >
>> >
>> >     --
>> >     _____________________________________________________
>> >     Tapas Kumar Maiti
>> >     -------------- next part --------------
>> >     An HTML attachment was scrubbed...
>> >     URL:
>> >
>> http://www.democritos.it/pipermail/wannier/attachments/20130718/952c8cf5/attachment.html
>> >
>> >     ------------------------------
>> >
>> >     _______________________________________________
>> >     Wannier mailing list
>> >     Wannier at quantum-espresso.org <mailto:Wannier at quantum-espresso.org>
>> >     http://www.democritos.it/mailman/listinfo/wannier
>> >
>> >
>> >     End of Wannier Digest, Vol 66, Issue 2
>> >     **************************************
>> >
>> >
>> >
>> >
>> > --
>> > _____________________________________________________
>> > Tapas Kumar Maiti
>> >
>> >
>> > _______________________________________________
>> > Wannier mailing list
>> > Wannier at quantum-espresso.org
>> > http://www.democritos.it/mailman/listinfo/wannier
>> >
>>
>>
>> ------------------------------
>>
>> _______________________________________________
>> Wannier mailing list
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>>
>>
>> End of Wannier Digest, Vol 66, Issue 3
>> **************************************
>>
>
>
>
> --
> _____________________________________________________
> Tapas Kumar Maiti
>



-- 
_____________________________________________________
Tapas Kumar Maiti
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From jonathan.yates at materials.ox.ac.uk  Fri Jul 26 16:22:37 2013
From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates)
Date: Fri, 26 Jul 2013 14:22:37 +0000
Subject: [Wannier] Graduate School including W90
Message-ID: <78877D222077A642A4CFAB09BD0077E00103527F@MBX10.ad.oak.ox.ac.uk>

Dear Wannier90 Users,

 I just wanted to highlight the Psi-k/CECAM/CCP9 Biennial Graduate School in Oxford this September. Arash Mostofi and I will be teaching a day on Wannier functions / Wannier90 (including the long promised v2.0 features!). There are still a few places available - but do sign up soon!

 Yours
  Jonathan


The Psi-k/CECAM/CCP9 Biennial Graduate School in Electronic-Structure Methods will take place in Oxford from Sunday 8th September until Friday 13th September 2013. This is a combined theory and hands-on school, with morning sessions dedicated to lectures introducing theory and application of electronic structure methods, and afternoon sessions providing hands-on experience with the relevant codes on a high-performance compute cluster.

The methods covered, demonstration codes and lecturers will be

? Density Functional Theory and Density Functional Perturbation Theory: Quantum Espresso
  ? Prof Paolo Gianozzi(Udine)
  ? Dr Nicola Bonini (King College London)
? Wannier Functions: Wannier90
  ? Dr Arash Mostofi (Imperial College)
  ? Dr Jonathan Yates (Oxford)
? LMTO:
  ? Prof Mark van Schilfgaarde (Kings College London)
  ? Dr Martin Lueders (Daresbury Laboratory)
  ? Dr Leon Petit (Daresbury Laboratory)
? GW: Yambo
  ? Andrea Marini (CNR)

Further details

There will be a fixed academic participation fee of ?100, that includes registration, 5 nights bed-and-breakfast accommodation at St Edmund Hall (one of the oldest and most atmospheric of the Oxford colleges) and the conference dinner. There will be a poster session to enable participants to present their research. Participants should plan to arrive by the evening of Sunday 9th September.

Oxford has regular train and coach connection to major UK cities (London is 1hr away by train (see here and 90min by coach (see here and here). There are frequent coaches from Heathrow Airport (every 30min, journey time 90min) and Gatwick (every hour, journey time 120min); see here.

Application deadline: 1st August 2013

To apply please complete the form linked from the following webpage
http://mml.materials.ox.ac.uk/Support/GraduateSchool2013

 Jonathan Yates (jonathan.yates at materials.ox.ac.uk)

On behalf of the Organizers

	? Dr Feliciano Giustino (Oxford)
	? Dr Martin Lueders (Daresbury Laboratory)
	? Dr Jonathan Yates (Oxford)