[Pw_forum] Pw_forum Digest, Vol 49, Issue 68

Tue Jul 26 09:39:44 CEST 2011

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)

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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

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"

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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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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