[Wannier] Wannier Digest, Vol 66, Issue 3
Tapas Kumar Maiti
tkm.iitkgp at gmail.com
Sat Jul 20 16:29:22 CEST 2013
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
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> 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:
> >
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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 2
> > **************************************
> >
>
>
>
> --
> _____________________________________________________
> Tapas Kumar Maiti
> -------------- next part --------------
> An HTML attachment was scrubbed...
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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
> >
> >
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> > http://www.democritos.it/mailman/listinfo/wannier
> >
>
>
> ------------------------------
>
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> End of Wannier Digest, Vol 66, Issue 3
> **************************************
>
--
_____________________________________________________
Tapas Kumar Maiti
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