[Pw_forum] Layer projected partial density of states
aarti srirangarajan
ssaarti at jncasr.ac.in
Thu Jul 6 12:50:18 CEST 2006
Dear PWSCF co-users,
I am facing the following two confusions in using PWSCF
1) Some papers mention about Layer projected partial density of states,
how does one extract the partial density of states for each layer of the
supercell?
2) Another paper mentions about Partial density of states near each atom ,
how does one do that? PRB 73,193202 (2006), paper did not use PWSCF, but
does this sort of calculation
please help
thanking you in anticipation,
Tiju Thomas
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> Today's Topics:
>
> 1. Re: a running error in examples/example03 (Paolo Giannozzi)
> 2. RE: about example06 (Eric Abel)
> 3. PGI Compiler problem while configuring Parallel Environment
> (Sigifredo Sanchez-Carrera)
> 4. Re: PGI Compiler problem while configuring Parallel Environment
> (Paolo Giannozzi)
> 5. Re: PGI Compiler problem while configuring Parallel Environment
> (Axel Kohlmeyer)
> 6. Re: a running error in examples/example03 (lan haiping)
> 7. FWD:PGI Compiler problem while configuring Espresso-3.1 (lan
> haiping)
> 8. Re: PGI Compiler problem while configuring Espresso-3.1 (lan
> haiping)
>
> --__--__--
>
> Message: 1
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Organization: Scuola Normale Superiore di Pisa
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] a running error in examples/example03
> Date: Wed, 5 Jul 2006 15:09:44 +0200
> Reply-To: pw_forum at pwscf.org
>
> On Tuesday 04 July 2006 20:09, lan haiping wrote:
>
>> I just tested relax calculation in espresso-3.0 with example03,
>> it gave me an error below :
>> [...]
>> would you please give me some hints ? the package was compiled
>> in AMD-Operon with PGI 6.0 and fftw-2.1.5 .
>
> I have heard several people saying that PGI 6.0 is buggy.
> Note that espresso-3.0 is old and no longer maintained
>
> Paolo
> --
> Paolo Giannozzi Phone: +39/050-509876
> DEMOCRITOS and SNS Fax: +39/050-563513
> Piazza dei Cavalieri 7 I-56126 Pisa, Italy
>
> --__--__--
>
> Message: 2
> From: "Eric Abel" <etabel at hotmail.com>
> To: pw_forum at pwscf.org
> Subject: RE: [Pw_forum] about example06
> Date: Wed, 05 Jul 2006 11:42:14 -0400
> Reply-To: pw_forum at pwscf.org
>
>
> You're right, it does take a lot of time...for me it took about 3-5 days
> per
> k-point. Make sure that you are using the crystal symmetry...that saves
> time. I'm just curious...if you know the atomic displacements, why do you
> need to run a basic principles calculation? If you want to only calculate
> a
> few modes, I believe it is possible to limit the number of modes that are
> calculated. I've not done this, but I remember seeing this on either the
> input of the nscf phonon calculation or the phonon calculation itself
> using
> the pwgui interface. There's a field where you can specify the number of
> modes. You might want to play around with this. Otherwise, the only
> other
> solution if you don't want to wait, is to find yourself a faster computer.
>
> Eric
>
>>From: "Ezad Shojaee" <ezadshojaee at hotmail.com>
>>Reply-To: pw_forum at pwscf.org
>>To: pw_forum at pwscf.org
>>Subject: [Pw_forum] about example06
>>Date: Tue, 04 Jul 2006 10:59:26 +0000
>>
>>hi Eric
>>thanks for your time.i wanted to know that shouldn't we specify the
>>displacements of atoms in the input file? ( for example ,if i want to
>>calculate some special modes ) in my case, i have a base with 6 atoms,
>> i
>>had run a phonon calculation & it takes a lot of time !
>>thanx again
>>
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>
>
> --__--__--
>
> Message: 3
> Date: Wed, 05 Jul 2006 12:12:04 -0400
> From: Sigifredo Sanchez-Carrera <gtg166n at mail.gatech.edu>
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] PGI Compiler problem while configuring Parallel
> Environment
> Reply-To: pw_forum at pwscf.org
>
> Dear PWscf user:
>
> I am trying to compile Espresso-3.1 using the Portland Complier, PGI 5.1
> in 64
> bit mode. The cluster that I am trying to run it on has an x86-64
> architecture
> with AMD opteron CPUs. When I run the configure script it reads as
> follows:
>
> =====================
> The following libraries have been found:
> BLAS_LIBS= -lblas
> LAPACK_LIBS= -llapack
> FFT_LIBS= -lfftw
> Please check if that is correct.
>
> If any libraries are missing, you may specify a list of directories
> to search and retry, as follows:
> ./configure LIBDIRS="list of directories, separated by spaces"
>
> Parallel environment detected successfully.
> Configured for compilation of parallel executables.
> =====================
>
> But, when I try the "make pw" command, it gave me the following error
> message:
>
> =====================
> PGF90-S-0034-Syntax error at or near identifier iotk_str_clean
> (iotk_str_interf.F90: 346)
> PGF90-S-0310-Missing ENDINTERFACE statement (iotk_str_interf.F90: 348)
> 0 inform, 0 warnings, 2 severes, 0 fatal for iotk_str_interf
> make[2]: *** [iotk_str_interf.o] Error 2
> make[2]: Leaving directory `/QE-31/espresso-3.1/iotk/src'
> make[1]: *** [libiotk.a] Error 2
> make[1]: Leaving directory `/QE-31/espresso-3.1/iotk'
> make: *** [libiotk] Error 2
> =====================
>
>
> Does anyone have an idea on how to proceed? I have already checked the
> PWscf
> list, and actually, I found the same problem being reported by Hai-Ping
> Lan on
> Thu, 16 Feb 2006 under the subject title of "[Pw_forum] Compiling problem
> about
> PGI"; but I could not find any answers for this problem.
>
> Thanks for your help,
> Sigifredo Sanchez-Carrera
>
>
> --
> Sigifredo Sanchez-Carrera
>
> Georgia Institute of Technology
> School of Chemistry and Biochemistry
> Boggs 1-90
> 770 State St. NW
> Atlanta, GA 30332-0400
>
> Work (404) 894 6456
> Home (404) 206 9531
>
> --__--__--
>
> Message: 4
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Organization: Scuola Normale Superiore di Pisa
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] PGI Compiler problem while configuring Parallel
> Environment
> Date: Wed, 5 Jul 2006 18:35:11 +0200
> Reply-To: pw_forum at pwscf.org
>
> On Wednesday 05 July 2006 18:12, Sigifredo Sanchez-Carrera wrote:
>
>> PGF90-S-0034-Syntax error at or near identifier iotk_str_clean
>> (iotk_str_interf.F90: 346)
>> PGF90-S-0310-Missing ENDINTERFACE statement (iotk_str_interf.F90: 348)
>
> go to line 346-348 of the mentioned file (in iotk/src/) and verify if the
> statement there is correct fortran or not. If it is not, there might be a
> problem with the preprocessing. If it is, there is likely a bug in your
> version of the compiler.
>
> Unless you find a workaround or a patch for the compiler, there isn't
> much you can do other then getting a compiler from the (small indeed)
> subspace of working compilers. Given the frequency of complaints with
> PGI, it looks like it belongs to an orthogonal subspace
>
> Paolo
> --
> Paolo Giannozzi Phone: +39/050-509876
> DEMOCRITOS and SNS Fax: +39/050-563513
> Piazza dei Cavalieri 7 I-56126 Pisa, Italy
>
> --__--__--
>
> Message: 5
> Date: Wed, 5 Jul 2006 12:40:20 -0400
> From: "Axel Kohlmeyer" <akohlmey at cmm.upenn.edu>
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] PGI Compiler problem while configuring Parallel
> Environment
> Reply-To: pw_forum at pwscf.org
>
> On 7/5/06, Sigifredo Sanchez-Carrera <gtg166n at mail.gatech.edu> wrote:
>> Dear PWscf user:
>>
>> I am trying to compile Espresso-3.1 using the Portland Complier, PGI 5.1
>> in 64
>
> are you sure, this is PGI 5.1? and not PGI 6.1?
> the pgf90 compiler from anything by the latest PGI 6.1 releases
> is know to have a lot of problems with many scientific fortran95
> codes (and fortran77, too). if you are still using 5.1, i recommend
> an upgrade (if possible try a non-PGI compiler, too).
>
> ciao,
> axel.
>
>> bit mode. The cluster that I am trying to run it on has an x86-64
>> architecture
>> with AMD opteron CPUs. When I run the configure script it reads as
>> follows:
>>
>> =====================
>> The following libraries have been found:
>> BLAS_LIBS= -lblas
>> LAPACK_LIBS= -llapack
>> FFT_LIBS= -lfftw
>> Please check if that is correct.
>>
>> If any libraries are missing, you may specify a list of directories
>> to search and retry, as follows:
>> ./configure LIBDIRS="list of directories, separated by spaces"
>>
>> Parallel environment detected successfully.
>> Configured for compilation of parallel executables.
>> =====================
>>
>> But, when I try the "make pw" command, it gave me the following error
>> message:
>>
>> =====================
>> PGF90-S-0034-Syntax error at or near identifier iotk_str_clean
>> (iotk_str_interf.F90: 346)
>> PGF90-S-0310-Missing ENDINTERFACE statement (iotk_str_interf.F90: 348)
>> 0 inform, 0 warnings, 2 severes, 0 fatal for iotk_str_interf
>> make[2]: *** [iotk_str_interf.o] Error 2
>> make[2]: Leaving directory `/QE-31/espresso-3.1/iotk/src'
>> make[1]: *** [libiotk.a] Error 2
>> make[1]: Leaving directory `/QE-31/espresso-3.1/iotk'
>> make: *** [libiotk] Error 2
>> =====================
>>
>>
>> Does anyone have an idea on how to proceed? I have already checked the
>> PWscf
>> list, and actually, I found the same problem being reported by Hai-Ping
>> Lan on
>> Thu, 16 Feb 2006 under the subject title of "[Pw_forum] Compiling
>> problem about
>> PGI"; but I could not find any answers for this problem.
>>
>> Thanks for your help,
>> Sigifredo Sanchez-Carrera
>>
>>
>> --
>> Sigifredo Sanchez-Carrera
>>
>> Georgia Institute of Technology
>> School of Chemistry and Biochemistry
>> Boggs 1-90
>> 770 State St. NW
>> Atlanta, GA 30332-0400
>>
>> Work (404) 894 6456
>> Home (404) 206 9531
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
> --
> =======================================================================
> Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
> Center for Molecular Modeling -- University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>
> --__--__--
>
> Message: 6
> Date: Thu, 6 Jul 2006 00:53:21 +0800
> From: "lan haiping" <lanhaiping at gmail.com>
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] a running error in examples/example03
> Reply-To: pw_forum at pwscf.org
>
> ------=_Part_68132_23714721.1152118401055
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> Content-Disposition: inline
>
> Dear Paolo,
>
> I then also tested in V3.1 last night,
> the same problem occured .
>
> Yeah, my compilor is PGI 6.0.
>
>
> On 7/5/06, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>>
>> On Tuesday 04 July 2006 20:09, lan haiping wrote:
>>
>> > I just tested relax calculation in espresso-3.0 with example03,
>> > it gave me an error below :
>> > [...]
>> > would you please give me some hints ? the package was compiled
>> > in AMD-Operon with PGI 6.0 and fftw-2.1.5 .
>>
>> I have heard several people saying that PGI 6.0 is buggy.
>> Note that espresso-3.0 is old and no longer maintained
>>
>> Paolo
>> --
>> Paolo Giannozzi Phone: +39/050-509876
>> DEMOCRITOS and SNS Fax: +39/050-563513
>> Piazza dei Cavalieri 7 I-56126 Pisa, Italy
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
> ------=_Part_68132_23714721.1152118401055
> Content-Type: text/html; charset=ISO-8859-1
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> <div>Dear Paolo, </div>
> <div> </div>
> <div> I then also tested in V3.1 last night, </div>
> <div>the same problem occured .</div>
> <div> </div>
> <div> Yeah, my compilor is PGI 6.0.<br><br> </div>
> <div><span class="gmail_quote">On 7/5/06, <b
> class="gmail_sendername">Paolo Giannozzi</b> <<a
> href="mailto:giannozz at nest.sns.it">giannozz at nest.sns.it</a>>
> wrote:</span>
> <blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px
> 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">On Tuesday 04 July 2006 20:09, lan
> haiping wrote:<br><br>> I just tested relax calculation in espresso-3.0
> with example03,<br>> it gave me an error below :<br>> [...]<br>>
> would you please give me some hints ? the package was
> compiled<br>> in AMD-Operon with PGI 6.0 and fftw-2.1.5 .<br><br>I
> have heard several people saying that PGI
> 6.0 is buggy.<br>Note that espresso-3.0 is old and no longer
> maintained<br><br>Paolo<br>--<br>Paolo
> Giannozzi
> Phone: +39/050-509876<br>DEMOCRITOS and
> SNS Fax:
> +39/050-563513<br>Piazza dei Cavalieri
> 7 I-56126 Pisa, Italy
> <br>_______________________________________________<br>Pw_forum mailing
> list<br><a href="mailto:Pw_forum at pwscf.org">Pw_forum at pwscf.org</a><br><a
> href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum
> </a><br></blockquote></div><br>
>
> ------=_Part_68132_23714721.1152118401055--
>
> --__--__--
>
> Message: 7
> Date: Thu, 6 Jul 2006 00:56:01 +0800
> From: "lan haiping" <lanhaiping at gmail.com>
> To: pw_forum <pw_forum at pwscf.org>
> Subject: [Pw_forum] FWD:PGI Compiler problem while configuring
> Espresso-3.1
> Reply-To: pw_forum at pwscf.org
>
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> RXJyb3IgMjwvcD4K
> ------=_Part_68204_14163418.1152118561893--
>
> --__--__--
>
> Message: 8
> Date: Thu, 6 Jul 2006 00:59:23 +0800
> From: "lan haiping" <lanhaiping at gmail.com>
> To: gtg166n at mail.gatech.edu
> Cc: pw_forum <pw_forum at pwscf.org>
> Subject: [Pw_forum] Re: PGI Compiler problem while configuring
> Espresso-3.1
> Reply-To: pw_forum at pwscf.org
>
> ------=_Part_68284_19017364.1152118763568
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> Dear Sigifredo Sanchez-Carrera:
>
>
> I really solved the problem i came to by updating the PGI compilor ,
> When i used PGI 6.0 compilor , no problem occured when i run configure
> script.
>
> I hope it can help ~
>
> Regards,
>
> Hai-Ping
>
> ------=_Part_68284_19017364.1152118763568
> Content-Type: text/html; charset=ISO-8859-1
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> <div>Dear Sigifredo Sanchez-Carrera:</div>
> <div> </div>
> <div> </div>
> <div> I really solved the problem i came to by updating the PGI
> compilor ,</div>
> <div>When i used PGI 6.0 compilor , no problem occured when i
> run configure script.</div>
> <div> </div>
> <div> I hope it can help ~</div>
> <div> </div>
> <div>Regards,</div>
> <div> </div>
> <div>Hai-Ping</div>
>
> ------=_Part_68284_19017364.1152118763568--
>
>
> --__--__--
>
> _______________________________________________
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>
> End of Pw_forum Digest
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