[Pw_forum] Pw_forum Digest, Vol 49, Issue 68
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Thu Jul 28 13:47:25 CEST 2011
Dear Zafar,
I am happy that you got QHA compiled. And thanks Gao, too.
Please do not use a Digest for Subject, use more appropriate one.
Bests,
Eyvaz
-------------------------------------------------------------------
Prof. Eyvaz Isaev,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia,
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
________________________________
From: zafar rasheed <zafartariq2003 at yahoo.com>
To: pw_forum at pwscf.org
Sent: Tuesday, July 26, 2011 11:39 AM
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 49, Issue 68
Dear GAO Zhe
Thanks for the help. I apply some changes in FFFlags and FC and compiles succesfully.
Muhammad Zafar
PhD Scholar
Department of Physics
The Islamia University of Bahawalpur,Pakistan
--- On Tue, 7/26/11, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote:
>From: pw_forum-request at pwscf.org <pw_forum-request at pwscf.org>
>Subject: Pw_forum Digest, Vol 49, Issue 68
>To: pw_forum at pwscf.org
>Date: Tuesday, July 26, 2011, 12:20 PM
>
>
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>Today's Topics:
>
> 1. Re: Warnings And Errors in Compilation of QHA...... (GAO Zhe)
> 2. occupancy of the state from PDOS calculation (Tram Bui)
> 3. (no subject) (Vi Vo)
> 4. (no subject) (bhabya sahoo)
> 5. Re: (no subject) (bhabya sahoo)
> 6. Re: (no subject) (Lorenzo Paulatto)
> 7. Re: (no subject) (Lorenzo
Paulatto)
>
>
>----------------------------------------------------------------------
>
>Message: 1
>Date: Mon, 25 Jul 2011 20:07:37 +0800 (CST)
>From: "GAO Zhe" <flux_ray12 at 163.com>
>Subject: Re: [Pw_forum] Warnings And Errors in Compilation of
> QHA......
>To: "PWSCF Forum" <pw_forum at pwscf.org>
>Message-ID: <3f7402f9.f9b4.13161317a25.Coremail.flux_ray12 at 163.com>
>Content-Type: text/plain; charset="gbk"
>
>I think your problem is caused by the lack of libraries for compiling. You may not run the binary executable files before solving dependent problem, even others copy
binary files to you.
>Please check whether you have libm.so.? in your /usr/lib (32bit) or /usr/lib64 (64bit), or you can use command "yum install libm.so.*"(run it as root) in terminate.
>
>--
>GAO Zhe
>CMC Lab, MSE, SNU, Seoul, S.Korea
>
>
>At 2011-07-25 19:05:33,"zafar rasheed" <zafartariq2003 at yahoo.com> wrote:
>
>Dear All
>
>I try best to compile QHA but can not create *.x files. Now I have fedora core 14. Will any body help me. I think that QHA has some deleted routines. I have such type of warnings. If Some one has complete QHA then please send it to me. Thanking in anticipation
>
>
>[zafar at localhost QHA]$ ./Compile
>gfortran -O3 -ffast-math -fno-f2c -c tetra.f
>gfortran -O3 -ffast-math -fno-f2c -c k_brillouin.f
>gfortran -O3 -ffast-math -fno-f2c -c generate_tetra.f
>gfortran -O3 -ffast-math
-fno-f2c -c det3.f
>gfortran -O3 -ffast-math -fno-f2c -c det4.f
>gfortran -static -o tetra.x tetra.o k_brillouin.o generate_tetra.o det3.o det4.o
>/usr/bin/ld: cannot find -lm
>/usr/bin/ld: cannot find -lc
>collect2: ld returned 1 exit status
>make: *** [tetra] Error 1
>gfortran -O3 -ffast-math -fno-f2c -c Debye.f90
>Debye.f90:144.8:
>
> do T = T_low_start, T_low, T_low_delta
> 1
>Warning: Deleted feature: Loop variable at (1) must be integer
>Debye.f90:144.11:
>
> do T = T_low_start, T_low, T_low_delta
> 1
>Warning: Deleted feature: Start expression in DO loop at (1) must be integer
>Debye.f90:144.24:
>
> do T = T_low_start, T_low, T_low_delta
>
1
>Warning: Deleted feature: End expression in DO loop at (1) must be integer
>Debye.f90:144.31:
>
> do T = T_low_start, T_low, T_low_delta
> 1
>Warning: Deleted feature: Step expression in DO loop at (1) must be integer
>Debye.f90:177.4:
>
>do T = T_low+5, T_high, T_high_delta
> 1
>Warning: Deleted feature: Loop variable at (1) must be integer
>Debye.f90:177.7:
>
>do T = T_low+5, T_high, T_high_delta
> 1
>Warning: Deleted feature: Start expression in DO loop at (1) must be integer
>Debye.f90:177.16:
>
>do T = T_low+5, T_high, T_high_delta
> 1
>Warning: Deleted feature: End expression in DO loop at (1) must be integer
>Debye.f90:177.24:
>
>do T = T_low+5, T_high,
T_high_delta
> 1
>Warning: Deleted feature: Step expression in DO loop at (1) must be integer
>gfortran -O3 -ffast-math -fno-f2c -c Debye_T.f
>gfortran -O3 -ffast-math -fno-f2c -c debye3.f
>gfortran -O3 -ffast-math -fno-f2c -c cheval.f
>gfortran -O3 -ffast-math -fno-f2c -c d1mach.f
>gfortran -static -o Debye.x Debye.o Debye_T.o debye3.o cheval.o d1mach.o
>/usr/bin/ld: cannot find -lm
>/usr/bin/ld: cannot find -lc
>collect2: ld returned 1 exit status
>make: *** [Debye_x] Error 1
>gfortran -O3 -ffast-math -fno-f2c -c Mean_square_displacement.f90
>Mean_square_displacement.f90:162.7:
>
> do T=T_start,T_end,T_delta
> 1
>Warning: Deleted feature: Loop variable at (1) must be integer
>gfortran -static -o Mean_square_displacement.x Mean_square_displacement.o
>/usr/bin/ld: cannot find -lm
>/usr/bin/ld: cannot find -lc
>collect2: ld returned 1 exit status
>make: *** [MSD] Error 1
>ln: creating symbolic link `tetra.x': File exists
>ln: creating symbolic link `phonon_dos.x': File exists
>ln: creating symbolic link `Debye.x': File exists
>ln: creating symbolic link `Atom_projected_properties.x': File exists
>ln: creating symbolic link `F_QHA.x': File exists
>ln: creating symbolic link `Ghost_DOS.x': File exists
>ln: creating symbolic link `Partial_phonon_DOS.x': File exists
>ln: creating symbolic link `Mean_square_displacement.x': File exists
>ln: creating symbolic link `atom_info.x': File exists
>
>Muhammad Zafar
>PhD Scholar
>Department of Physics
>The Islamia University of Bahawalpur,Pakistan
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>------------------------------
>
>Message: 2
>Date: Mon, 25 Jul 2011 13:00:38 -0600
>From: Tram Bui <trambui at u.boisestate.edu>
>Subject: [Pw_forum] occupancy of the state from PDOS calculation
>To: PWSCF Forum <pw_forum at pwscf.org>
>Message-ID:
> <CANzxBn8TgpnptyLPSTnTZOq2v57aa1NNkX1qXGwSgsQ-Uj+VpQ at mail.gmail.com>
>Content-Type: text/plain; charset="iso-8859-1"
>
>Dear Everyone,
> From the PDOS
calculation (projwfc.x), can we find the occupancy of the
>state? Also, can we run for ionization energy calculation from pdos?
>
>Regards,
>
>Tram Bui
>
>M.S. Materials Science & Engineering
>trambui at u.boisestate.edu
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>------------------------------
>
>Message: 3
>Date: Mon, 25 Jul 2011 16:31:57 -0700 (PDT)
>From: Vi Vo <vovi47 at yahoo.com>
>Subject: [Pw_forum] (no subject)
>To: pwscf <pw_forum at pwscf.org>
>Message-ID:
> <1311636717.59460.YahooMailRC at web114512.mail.gq1.yahoo.com>
>Content-Type: text/plain; charset="us-ascii"
>
>Dear All,
>
>I was doing a test calculation for CuO and got a message:
>" WARNING: atomic wfc # 6 for atom type 1 has zero norm
> WARNING: atomic wfc # 6 for atom type 2 has zero norm
> WARNING: atomic wfc # 2 for atom type 3 has zero norm
> WARNING: atomic wfc # 4 for atom type 3 has zero norm
> WARNING: atomic wfc # 5 for atom type 3 has zero norm
>
>The norm of the wfc is zero. Why does it
happen? Does it depend on the pseudo
>potential used? Can a gipaw pp be used with pw.x? (I download the pp from QE
>pps).
>
>Thank you very much in advance,
>
>Vi
>University of Houston
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>------------------------------
>
>Message: 4
>Date: Tue, 26 Jul 2011 12:23:17 +0530
>From: bhabya sahoo <bdslipun at gmail.com>
>Subject: [Pw_forum] (no subject)
>To: PWSCF Forum <pw_forum at pwscf.org>
>Message-ID:
>
<CAJVAAvDJU=6q8QZk4g2cyOH=q2akf=CrpKQO5CyZgPuz9Yeajg at mail.gmail.com>
>Content-Type: text/plain; charset="iso-8859-1"
>
>why xspectra.x is not coming in bin directory of quantum espresso code
>but others are compiling fine .
>version 4.3 of quantum espresso code
>sothat the example is not running
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>bd sahoo reserch scolar
>mumbai
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>------------------------------
>
>Message: 5
>Date: Tue, 26 Jul 2011
12:35:43 +0530
>From: bhabya sahoo <bdslipun at gmail.com>
>Subject: Re: [Pw_forum] (no subject)
>To: PWSCF Forum <pw_forum at pwscf.org>
>Message-ID:
> <CAJVAAvByLoBjLg32mgu64tw_shrbFSU3fBe7RCxBWvEjryX=Sw at mail.gmail.com>
>Content-Type: text/plain; charset="iso-8859-1"
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>On Tue, Jul 26, 2011 at 12:23 PM, bhabya sahoo <bdslipun at gmail.com> wrote:
>
>> why xspectra.x is not coming in bin directory of quantum espresso code
>> but others are compiling fine .
>> version 4.3 of quantum espresso code
>> sothat the example is not
running
>>
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>> bd sahoo reserch scolar
>> mumbai
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>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
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>>
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>------------------------------
>
>Message: 6
>Date: Tue, 26 Jul 2011 09:16:40 +0200
>From: "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr>
>Subject: Re: [Pw_forum] (no subject)
>To: "PWSCF Forum" <pw_forum at pwscf.org>
>Message-ID: <op.vy7s52ar5jfbqb at paulax>
>Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes
>
>In data 26 luglio 2011 alle ore 01:31:57, Vi Vo <vovi47 at yahoo.com> ha
>scritto:
>> I was doing a test calculation for CuO and got a message:
>> " WARNING: atomic wfc # 6 for atom type 1 has zero norm
>> WARNING: atomic wfc # 6 for
atom type 2 has zero norm
>> WARNING: atomic wfc # 2 for atom type 3 has zero norm
>> WARNING: atomic wfc # 4 for atom type 3 has zero norm
>> WARNING: atomic wfc # 5 for atom type 3 has zero norm
>>
>> The norm of the wfc is zero. Why does it happen? Does it depend on
>> the pseudo
>
>It is not the wfc, but the atomic wfc. Unless you are doing an lda+U
>calculation yo ucan safely ignore the warning.
>
>best regards
>
>--
>Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6
>phone: +33 (0)1 44275 084 / skype: paulatz
>www: http://www-int.impmc.upmc.fr/~paulatto/
>mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex
05
>
>
>------------------------------
>
>Message: 7
>Date: Tue, 26 Jul 2011 09:19:09 +0200
>From: "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr>
>Subject: Re: [Pw_forum] (no subject)
>To: "PWSCF Forum" <pw_forum at pwscf.org>
>Message-ID: <op.vy7s97uq5jfbqb at paulax>
>Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes
>
>In data 26 luglio 2011 alle ore 08:53:17, bhabya sahoo
><bdslipun at gmail.com> ha scritto:
>> why xspectra.x is not coming in bin directory of quantum espresso code
>> but others are compiling fine .
>> version 4.3 of quantum espresso code
>> sothat the example is not
running
>
>Xspectra is not included in "make all", you need to type explicitly "make
>xspectra" in the QE root directory in order to compile it.
>
>best regards
>
>
>--
>Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6
>phone: +33 (0)1 44275 084 / skype: paulatz
>www: http://www-int.impmc.upmc.fr/~paulatto/
>mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
>------------------------------
>
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>
>End of Pw_forum Digest, Vol 49, Issue
68
>****************************************
>
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