[Pw_forum] Pw_forum Digest, Vol 36, Issue 68
Q.J.Wang
wangqj1 at 126.com
Fri Jun 25 02:01:06 CEST 2010
Dear Prasenjit,
Thank you very much. With your help, the problem has been solved.
--
Best regards
Q.J.Wang
XiangTan University
在2010-06-24 22:01:56，pw_forum-request at pwscf.org 写道：
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>Today's Topics:
>
> 1. Re: B3LYP (Paolo Giannozzi)
> 2. Re: occupancies of density matrix in LDA+U vs output
> polarization in Lowdin Charges (Gianluca Giovannetti)
> 3. Energy conservation in Verlet-MD? (Norbert Nemec)
> 4. lambda.x problem, espresso 4.2 (??)
> 5. matdyn.x (Q.J.Wang)
> 6. Re: lambda.x problem, espresso 4.2 (Hanyu)
> 7. Re: lambda.x problem, espresso 4.2 (Stefano de Gironcoli)
> 8. Re: matdyn.x (Prasenjit Ghosh)
>
>
>----------------------------------------------------------------------
>
>Message: 1
>Date: Thu, 24 Jun 2010 10:15:16 +0200
>From: Paolo Giannozzi <giannozz at democritos.it>
>Subject: Re: [Pw_forum] B3LYP
>To: PWSCF Forum <pw_forum at pwscf.org>
>Message-ID: <EE11B6D5-B306-4BA7-8425-B47512CE7DFD at democritos.it>
>Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
>
>
>On Jun 23, 2010, at 21:12 , Vi Vo wrote:
>
>> > [...] hybrid functionals are not still straightforwardly
>> implemented in QE...
>
>actually the implementation of hybrid functionals *is* straightforward.
>The problem is that this "straigthforward" implementation is quite
>slow...
>
>P.
>---
>Paolo Giannozzi, Dept of Physics, University of Udine
>via delle Scienze 208, 33100 Udine, Italy
>Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
>------------------------------
>
>Message: 2
>Date: Thu, 24 Jun 2010 10:17:11 +0200
>From: Gianluca Giovannetti <gianluca.giovannetti at gmail.com>
>Subject: Re: [Pw_forum] occupancies of density matrix in LDA+U vs
> output polarization in Lowdin Charges
>To: PWSCF Forum <pw_forum at pwscf.org>
>Message-ID:
> <AANLkTinveZD9YVjUH_rpOOiqB31qDIaePsY4K9o40J2m at mail.gmail.com>
>Content-Type: text/plain; charset="utf-8"
>
>Dear All,
>
>thank you for your comments.
>
>cheers,
>
>Gianluca
>
>On Tue, Jun 22, 2010 at 2:37 AM, lfhuang <lfhuang at theory.issp.ac.cn> wrote:
>
>> Dear G. Giovannetti:
>> The small numerical difference between the two methods by you is reasonable
>> and allowable because:
>> (1) The Lowdin population analysis is used in PWSCF;
>> (2) There may be some effect from the hybridization of orbitals. (Partial
>> DOS maybe helpful.)
>>
>> In my opinion, the difference is so small that it can be deemed that the
>> magnetic moment is localized at the Fe site (as you think).
>>
>> Best Wishes
>>
>> Yours Sincerely
>> L. F. Huang
>>
>> ------
>> ======================================================================
>> L.F.Huang(???) DFT and phonon physics
>> ======================================================================
>> Add: Research Laboratory for Computational Materials Sciences,
>> Instutue of Solid State Physics,the Chinese Academy of Sciences,
>> P.O.Box 1129, Hefei 230031, P.R.China
>> Tel: 86-551-5591464-328(office)
>> Fax: 86-551-5591434
>> Web: http://theory.issp.ac.cn> (website of our theory group)
>> <http://theory.issp.ac.cn>http://www.issp.ac.cn> (website of our
>> institute)
>> ======================================================================
>> <http://www.issp.ac.cn>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
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>------------------------------
>
>Message: 3
>Date: Thu, 24 Jun 2010 14:51:36 +0200
>From: "Norbert Nemec" <Norbert.Nemec.List at gmx.de>
>Subject: [Pw_forum] Energy conservation in Verlet-MD?
>To: PWSCF Forum <pw_forum at pwscf.org>
>Message-ID: <20100624125136.137030 at gmx.net>
>Content-Type: text/plain; charset="utf-8"
>
>Hi there,
>
>I am trying a very simple MD calculation (optical phonon mode of Silicon, similar to the original Car-Parinello paper). I am surprised that the total energy is not constant but oscillates with about 10% of the amplitude of the potential energy.
>
>This oscillation is *independent* of the MD time step. Furthermore it did not change with the k-grid, the energy cutoff, the functional or the pseudopotentials.
>
>Attached is one of the input files that I used.
>
>Does anyone know what might cause this behavior?
>
>Greetings,
>Norbert
>--
>GMX DSL: Internet-, Telefon- und Handy-Flat ab 19,99 EUR/mtl.
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>------------------------------
>
>Message: 4
>Date: Thu, 24 Jun 2010 21:41:24 +0800 (CST)
>From: ?? <alex968873 at yahoo.com.cn>
>Subject: [Pw_forum] lambda.x problem, espresso 4.2
>To: pw_forum at pwscf.org
>Message-ID: <482276.89710.qm at web15108.mail.cnb.yahoo.com>
>Content-Type: text/plain; charset=utf-8
>
>Dear all,
>
>When i run the example07 in espresso 4.2, got?the following?message at the end:
>
>***************************************************
>running lambda.x for lambda calculation...forrtl: No such file or directory
>forrtl: severe (29): file not found, unit 4, file /home/jyding/espresso/examples/example07/results/fort.4
>Image????????????? PC??????????????? Routine??????????? Line??????? Source????????????
>lambda.x?????????? 0000000000674AE6? Unknown?????????????? Unknown? Unknown
>lambda.x?????????? 0000000000673612? Unknown?????????????? Unknown? Unknown
>lambda.x?????????? 00000000006351BC? Unknown?????????????? Unknown? Unknown
>lambda.x?????????? 0000000000602FF1? Unknown?????????????? Unknown? Unknown
>lambda.x?????????? 00000000006035C9? Unknown?????????????? Unknown? Unknown
>lambda.x?????????? 000000000061D1A2? Unknown?????????????? Unknown? Unknown
>lambda.x?????????? 000000000040A275? Unknown?????????????? Unknown? Unknown
>lambda.x?????????? 0000000000409DEA? Unknown?????????????? Unknown? Unknown
>Unknown??????????? 0000003CC191C40B? Unknown?????????????? Unknown? Unknown
>lambda.x?????????? 0000000000409D2A? Unknown?????????????? Unknown? Unknown
>Error condition encountered during test: exit status = 29
>Aborting
>
>***********************************
>lambda.out is empty, but i can get the elph.**** files. i want to know what had happened and how to fix it?
>
>
>
>
>
>
>------------------------------
>
>Message: 5
>Date: Thu, 24 Jun 2010 21:15:10 +0800 (CST)
>From: "Q.J.Wang" <wangqj1 at 126.com>
>Subject: [Pw_forum] matdyn.x
>To: pw_forum <pw_forum at pwscf.org>
>Message-ID: <74154a11.1bdb8.1296a190199.Coremail.wangqj1 at 126.com>
>Content-Type: text/plain; charset="gbk"
>
>Dear all
> When I use matdyn.x in version 4.2? it turns up :
>'At line 284 of file matdyn.f90
>Fortran runtime error: End of file'
>So I want to know how I can solve this problem?
>--
>
>Best regards
>
>Q.J.Wang
>
>XiangTan University
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>------------------------------
>
>Message: 6
>Date: Thu, 24 Jun 2010 21:51:15 +0800
>From: Hanyu <ouuing at gmail.com>
>Subject: Re: [Pw_forum] lambda.x problem, espresso 4.2
>To: PWSCF Forum <pw_forum at pwscf.org>
>Message-ID:
> <AANLkTimHjxGr7WjPmbmPZCJ0v_Vbj0Ux3FvpM_uYJwko at mail.gmail.com>
>Content-Type: text/plain; charset=GB2312
>
>in lambda.in file you will find the lines of elph.***. you need to
>delete the signs behind the elph.***. in order words, you must delete
>the characters that from #. I feel the # is not like in shell script.
>
>best regards!
>
>
>On Thu, Jun 24, 2010 at 9:41 PM, ?? <alex968873 at yahoo.com.cn> wrote:
>> Dear all,
>>
>> When i run the example07 in espresso 4.2, got the following message at the end:
>>
>> ***************************************************
>> running lambda.x for lambda calculation...forrtl: No such file or directory
>> forrtl: severe (29): file not found, unit 4, file /home/jyding/espresso/examples/example07/results/fort.4
>> Image PC Routine Line Source
>> lambda.x 0000000000674AE6 Unknown Unknown Unknown
>> lambda.x 0000000000673612 Unknown Unknown Unknown
>> lambda.x 00000000006351BC Unknown Unknown Unknown
>> lambda.x 0000000000602FF1 Unknown Unknown Unknown
>> lambda.x 00000000006035C9 Unknown Unknown Unknown
>> lambda.x 000000000061D1A2 Unknown Unknown Unknown
>> lambda.x 000000000040A275 Unknown Unknown Unknown
>> lambda.x 0000000000409DEA Unknown Unknown Unknown
>> Unknown 0000003CC191C40B Unknown Unknown Unknown
>> lambda.x 0000000000409D2A Unknown Unknown Unknown
>> Error condition encountered during test: exit status = 29
>> Aborting
>>
>> ***********************************
>> lambda.out is empty, but i can get the elph.**** files. i want to know what had happened and how to fix it?
>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
>
>--
>-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=-
> Hanyu Liu(???),
> grad
> State key Laboratory of Superhard Materials, Jilin University, China
> Email: liuhanyu08 at mails.jlu.edu.cn or ouuing at gmail.com
> skype: ouuing
>
>
>------------------------------
>
>Message: 7
>Date: Thu, 24 Jun 2010 15:55:06 +0200
>From: Stefano de Gironcoli <degironc at sissa.it>
>Subject: Re: [Pw_forum] lambda.x problem, espresso 4.2
>To: PWSCF Forum <pw_forum at pwscf.org>
>Message-ID: <4C2363BA.2000005 at sissa.it>
>Content-Type: text/plain; charset=UTF-8; format=flowed
>
>the input for lambda.x in run_example has been modified adding comments
>after a couple of file names ...
>something like
> >>>
>elph. 0.000000. 0.000000. 0.000000 ! elph output file names,
>elph.-0.250000. 0.250000.-0.250000 ! in the same order as the q-points
>before
>elph. 0.500000.-0.500000. 0.500000
>elph. 0.000000. 0.500000. 0.000000
>elph. 0.750000.-0.250000. 0.750000
>elph. 0.500000. 0.000000. 0.500000
>elph. 0.000000.-1.000000. 0.000000
>elph.-0.500000.-1.000000. 0.000000
><<<
>lambda.x does not like these extra character in exclamation marks.
>
>remove the comments and run lambda.x again
>
>In the cvs version this problem has been solved.
>
>stefano
>
>
>?? wrote:
>> Dear all,
>>
>> When i run the example07 in espresso 4.2, got the following message at the end:
>>
>> ***************************************************
>> running lambda.x for lambda calculation...forrtl: No such file or directory
>> forrtl: severe (29): file not found, unit 4, file /home/jyding/espresso/examples/example07/results/fort.4
>> Image PC Routine Line Source
>> lambda.x 0000000000674AE6 Unknown Unknown Unknown
>> lambda.x 0000000000673612 Unknown Unknown Unknown
>> lambda.x 00000000006351BC Unknown Unknown Unknown
>> lambda.x 0000000000602FF1 Unknown Unknown Unknown
>> lambda.x 00000000006035C9 Unknown Unknown Unknown
>> lambda.x 000000000061D1A2 Unknown Unknown Unknown
>> lambda.x 000000000040A275 Unknown Unknown Unknown
>> lambda.x 0000000000409DEA Unknown Unknown Unknown
>> Unknown 0000003CC191C40B Unknown Unknown Unknown
>> lambda.x 0000000000409D2A Unknown Unknown Unknown
>> Error condition encountered during test: exit status = 29
>> Aborting
>>
>> ***********************************
>> lambda.out is empty, but i can get the elph.**** files. i want to know what had happened and how to fix it?
>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
>
>------------------------------
>
>Message: 8
>Date: Thu, 24 Jun 2010 16:01:35 +0200
>From: Prasenjit Ghosh <prasenjit.jnc at gmail.com>
>Subject: Re: [Pw_forum] matdyn.x
>To: PWSCF Forum <pw_forum at pwscf.org>
>Message-ID:
> <AANLkTimj6UctVrwpvgCFK1DtF_mQTJ-K1XVJ1S1jDuM4 at mail.gmail.com>
>Content-Type: text/plain; charset=UTF-8
>
>it means that the file which the code is reading is not complete.
>
>Most probably in the input file you have mentioned fewer q-vectors
>than nq (no. of q-vectors).
>
>Please check your input.
>
>With regards,
>Prasenjit.
>
>2010/6/24 Q.J.Wang <wangqj1 at 126.com>:
>> Dear all
>> ?? When I use matdyn.x in version 4.2? it turns up :
>> 'At line 284 of file matdyn.f90
>> Fortran runtime error: End of file'
>> So I want to know? how I can solve this problem?
>> --
>> Best regards
>>
>> Q.J.Wang
>>
>> XiangTan University
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
>
>--
>PRASENJIT GHOSH,
>POST-DOC,
>ROOM NO: 265, MAIN BUILDING,
>CM SECTION, ICTP,
>STRADA COSTERIA 11,
>TRIESTE, 34104,
>ITALY
>PHONE: +39 040 2240 369 (O)
> +39 3807528672 (M)
>URL: http://portal.ictp.it/cmsp/members/postdoctoral-fellows/prasenjit-ghosh/prasenjit_ghosh
>
>
>------------------------------
>
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>
>End of Pw_forum Digest, Vol 36, Issue 68
>****************************************
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