[Pw_forum] gipaw.x

Fri Oct 22 10:29:15 CEST 2010

Dear All,
I encounter with a problem when using gipaw.x,
*** glibc detected *** /work/3256069.jms/home/clie/QE/QE4.2/bin/gipaw.x: double free or corruption (out): 0x000000000c116a10 ***
Any ideal?
All the best,
Zhi Li

> -----原始邮件-----
> 发件人: pw_forum-request at pwscf.org
> 发送时间: 2010年10月21日 星期四
> 收件人: pw_forum at pwscf.org
> 抄送: 
> 主题: Pw_forum Digest, Vol 40, Issue 33
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> Today's Topics:
> 
>    1. Re: xspectra calculation (jiayudai)
>    2. Re: calculation error (Paolo Giannozzi)
>    3. Re: Nscf calculation problem (Paolo Giannozzi)
>    4. Re: How to draw the wave function (Paolo Giannozzi)
>    5. Re: xspectra calculation (Matteo Calandra)
>    6. pseudopotential (wumindt2)
>    7. Re: pseudopotential (Paolo Giannozzi)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Wed, 20 Oct 2010 18:11:34 +0800
> From: "jiayudai" <daijiayu at nudt.edu.cn>
> Subject: Re: [Pw_forum] xspectra calculation
> To: pw_forum at pwscf.org
> Message-ID: <QFMUDLWRAQLJPWXMCCIUNHJSFPMV.daijiayu at nudt.edu.cn>
> Content-Type: text/plain;	charset="gb2312"
> 
> Dear Matteo and Min Wu,
> 
> Several daysa ago, i said a problem in my calculations with high pressure. With the help of Matteo, the problem has been solved, and that is because of my fault, where i misread the units of ef_r (in Ry here). Thank Matteo.
> 
> And i think even for dipolar part, the direction of k vector should be important in some cases, such as the SiO2 in the example. And if we want to compare the results with some experiments, we should cut the contribution of occupied states, that is, cut_occ_states = .true. should be used. But we should shift the position by hand in order to compare the results, cause i think it is very difficult to get the accurate position in DFT, or even in atomic physics, it is a difficult problem to determine the position of spectra. The "ef_r" should be the fermi energy in scf calculation with core-hole, i think.
> 
> Am i right?
> 
> Jiayu
> 
> 
> ------------------------------
> 
> Message: 3
> Date: Wed, 20 Oct 2010 07:07:16 +0800
> From: "wumindt2" 
> Subject: Re: [Pw_forum] xspectra calculation
> To: pw_forum at pwscf.org
> Message-ID: 
> Content-Type: text/plain; charset="gb2312"
> 
> Dear Matteo,
> 
> So when we just do the dipolar part, we don't need to care about the
> k vector, right?
> 
> Besides, in order to compare with an experimental spectrum, is it necessary to cut
> the occupied state below Fermi energy level within our Xspectra calculation ?
> In that case, we should set "cut_occ_states" = .true. and 
> "ef_r" equal to the fermi energy we got in the scf calculation. Is it?
> 
> Best regards,
> 
> Min Wu
> 2010-10
> 
> ----------------
> -------------------------------------------
> Jiayu Dai
> Department of Physics
> National University of Defense Technology, 
> Changsha, 410073, P R China
> -----------------------------------------
> 
> ------------------------------
> 
> Message: 2
> Date: Wed, 20 Oct 2010 12:49:30 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] calculation error
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4CBEC93A.60506 at democritos.it>
> Content-Type: text/plain; charset=GB2312
> 
> archygu wrote:
> 
> > At line 81 of file error_handler.f90
> > Fortran runtime error: Read-only file system
> 
> go to line 81 of file error_handler.f90 and print crash_file.
> Most likely it is a nonexistent directory, or not what you
> expect. Try to figure out why.
> 
> P.
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
> 
> 
> ------------------------------
> 
> Message: 3
> Date: Wed, 20 Oct 2010 12:51:12 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] Nscf calculation problem
> To: wumindt2 <wumindt2 at zju.edu.cn>, PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4CBEC9A0.90304 at democritos.it>
> Content-Type: text/plain; charset=GB2312
> 
> wumindt2 wrote:
> 
> > Is there any way to accelerate the nscf calculation? 
> 
> reduce the number of states (nbnd) to the minimum
> 
> P.
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
> 
> 
> ------------------------------
> 
> Message: 4
> Date: Wed, 20 Oct 2010 12:54:21 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] How to draw the wave function
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4CBECA5D.3040105 at democritos.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> 
> loc duong ding wrote:
> 
> > By the way, I hope to receive replies from all of you
> 
> really? there are 1200 subscribers to pw_forum
> 
> There are examples, there is input documentation. Generically
> asking for more help is a sure way to irritate people.
> 
> P.
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
> 
> 
> ------------------------------
> 
> Message: 5
> Date: Wed, 20 Oct 2010 17:13:39 +0200
> From: Matteo Calandra <matteo.calandra at impmc.jussieu.fr>
> Subject: Re: [Pw_forum] xspectra calculation
> To: pw_forum at pwscf.org
> Message-ID: <4CBF0723.9030508 at impmc.jussieu.fr>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> 
> >Dear Matteo,
> 
> >So when we just do the dipolar part, we don't need to care about the
> >k vector, right?
> 
> yes, it is not used.
> 
> >Besides, in order to  compare with an experimental spectrum, is it necessary to cut
> >the occupied state below Fermi energy level within our Xspectra calculation ?
> >In that case, we should set "cut_occ_states" = .true. and 
> >"ef_r" equal to the fermi energy we got in the scf calculation. Is it?
> 
> Yes. However if you have a small gap insulator, introduction of a 
> core-hole can lead to a metallic system (close the gap). In this case it is
> not clear where to cut. Actually in this case the static core-hole 
> approximation is probably incorrect.
> For metals it is even worst.
> 
> M.
> 
> Best regards,
> 
> Min Wu
> 2010-10
> 
> 
> -- 
> * * * *
> Matteo Calandra, Charge de Recherche (CR1)
> Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris
> Universit? Pierre et Marie Curie, tour 16, case 115
> 4 Place Jussieu, 75252 Paris Cedex 05 France
> Tel: +33-1-44 27 52 16       Fax: +33-1-44 27 37 85
> http://www.impmc.jussieu.fr/~calandra
> 
> 
> ------------------------------
> 
> Message: 6
> Date: Thu, 21 Oct 2010 01:15:17 +0800
> From: "wumindt2" <wumindt2 at zju.edu.cn>
> Subject: [Pw_forum] pseudopotential
> To: pw_forum at pwscf.org
> Message-ID: <VUPFINIFQMVOLJILHIPUHRKNJYRD.wumindt2 at zju.edu.cn>
> Content-Type: text/plain; charset="gb2312"
> 
> Dear All,
> 
> Since there are limited pseudopotentials available on the website of QE. 
> Can we mix Norm-conserving pseudo and Ultrasoft pseudo in one calculation?
> 
> Thanks.
> 
> Min Wu
> 2010-10-20
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> ------------------------------
> 
> Message: 7
> Date: Wed, 20 Oct 2010 21:17:23 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] pseudopotential
> To: wumindt2 <wumindt2 at zju.edu.cn>, PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <5F2E9CDD-6D50-4469-82F6-1AEA0BE2F4E6 at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
> 
> 
> On Oct 20, 2010, at 19:15 , wumindt2 wrote:
> 
> > Since there are limited pseudopotentials available on the website  
> > of QE.
> > Can we mix Norm-conserving pseudo and Ultrasoft pseudo in one  
> > calculation?
> 
> you didn't try to search "mix pseudopotentials" in the web site, did  
> you?
> >
> 
> Of course you can
> 
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> 
> 
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