[Pw_forum] Re: **SPAM** Pw_forum digest, Vol 1 #621 - 9 msgs
Andrey V. Ivanov
a_ivanov at td.lpi.ru
Thu Apr 21 19:49:36 CEST 2005
On Thu, 21 Apr 2005 17:33:01 +0200, pw_forum-request wrote
> Send Pw_forum mailing list submissions to
> pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
> pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
> pw_forum-admin at pwscf.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
> Today's Topics:
>
> 1. Re: Pw_forum: memory (Stefano de Gironcoli)
>
> 2. Re: Problems with configuration and compiling of version 2.1.3
> (Paolo Giannozzi)
> 3. Re: Problems with configuration and compiling of version
> 2.1.3 (Axel Kohlmeyer)
> 4. Re: Problems with configuration and compiling of version
> 2.1.3 (Gerardo Ballabio)
> 5. Re: **SPAM** Pw_forum digest, Vol 1 #620 - 7 msgs (Andrey V.
> Ivanov)
> 6. problem in the phonon computation of Ge (Shaorui Sun)
> 7. Re: problem in the phonon computation of Ge (Stefano de
> Gironcoli)
>
> --__--__--
>
> Message: 1
> Date: Thu, 21 Apr 2005 09:04:04 +0200
> From: Stefano de Gironcoli <degironc at sissa.it>
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] Pw_forum: memory
> Reply-To: pw_forum at pwscf.org
>
> Jaita Paul wrote:
>
> >Dear all,
> >
> >When i change the total number of atoms in my unit cell from 91 to 159,
> >the memory(estimated) changes from 5.2GB to 15 GB!
> >the number of plane waves changes from 15,000 to 28,000.
> >so the memory shud actually get doubled(roughly)..
> >
> >then why is the memory changing by almost 3 times?
> >
> because you are lucky. it should be 4 times.
> you have the 2 times as many states and each is proportional to the
> volume of your cell
> that is also doubled.
>
> Stefano de Gironcoli
>
> >
> >Best regards,
> >Jaita.
> >_______________________________________________
> >Pw_forum mailing list
> >Pw_forum at pwscf.org
> >http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
> --__--__--
>
> Message: 2
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Organization: Scuola Normale Superiore di Pisa
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] Problems with configuration and compiling of
> version 2.1.3
> Date: Thu, 21 Apr 2005 09:12:20 +0000 Reply-To: pw_forum at pwscf.org
>
> On Thursday 21 April 2005 04:58, Alcantara Ortigoza, Marisol wrote:
>
> > fortcom: Severe: **Internal compiler error: internal abort**
>
> see http://www.pwscf.org/guide/2.1.3/html-node/node16.html
> and http://www.pwscf.org/guide/2.1.3/html-node/node20.html
>
> P.
> --
> Paolo Giannozzi e-mail: giannozz at nest.sns.it
> Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
> Piazza dei Cavalieri 7 I-56126 Pisa, Italy
>
> --__--__--
>
> Message: 3
> Date: Thu, 21 Apr 2005 09:12:39 +0200 (CEST)
> From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
> To: "Alcantara Ortigoza, Marisol" <alcantar at phys.ksu.edu>
> Cc: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] Problems with configuration and compiling of
> version
> 2.1.3 Reply-To: pw_forum at pwscf.org
>
> On Wed, 20 Apr 2005, Alcantara Ortigoza, Marisol wrote:
>
> MAO> Dear all,
> MAO>
> MAO> I was trying to use the new version of the code. After I ran
> MAO> ./configuration (with which I had no problem) I tried to
> compile all the MAO> programs (make all) but just at the end a
> compiler error appeared: MAO> MAO>
========================================================================
> MAO> ======
> MAO> fortcom: Severe: **Internal compiler error: internal abort** Please
> MAO> report this error along with the circumstances in which it
> occurred in a MAO> Software Problem Report. Note: File and line
> given may not be explicit MAO> cause of this error. MAO> in file
> (null), line 0, column 0
>
> dear marisol,
>
> internal compiler error is always a compiler/hardware problem.
> please report this to your system administrator and have
> him check it out.
>
> the messages in the config.log should be ok, since the
> configure script tries to find out what works, and what
> does not work and then creates make.sys based on those
> tests.
>
> regards,
> axel.
>
> [...]
>
> --
>
> =======================================================================
> Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
> Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673
> Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045
> D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>
> --__--__--
>
> Message: 4
> From: Gerardo Ballabio <g.ballabio at cineca.it>
> Subject: Re: [Pw_forum] Problems with configuration and compiling of
> version
> 2.1.3 To: pw_forum at pwscf.org
> Date: Thu, 21 Apr 2005 10:13:14 +0200 (MEST) Reply-To: pw_forum at pwscf.org
>
> On 04/21/05 09:12:39, Axel Kohlmeyer wrote:
> > dear marisol,
> >
> > internal compiler error is always a compiler/hardware problem.
> > please report this to your system administrator and have
> > him check it out.
> >
> > the messages in the config.log should be ok, since the
> > configure script tries to find out what works, and what
> > does not work and then creates make.sys based on those
> > tests.
>
> Indeed. The "choke me" test is intentionally designed to fail.
> There's nothing wrong with those messages.
>
> I understand that you are using Intel compilers. I suggest that you
> upgrade to the latest version. It works for me with ifort 8.1.024
> (build 20050207Z).
>
> Gerardo
>
> --__--__--
>
> Message: 5
> From: "Andrey V. Ivanov" <a_ivanov at td.lpi.ru>
> To: pw_forum at pwscf.org
> Date: Thu, 21 Apr 2005 15:17:01 +0400
> Subject: [Pw_forum] Re: **SPAM** Pw_forum digest, Vol 1 #620 - 7 msgs
> Reply-To: pw_forum at pwscf.org
>
> On Thu, 21 Apr 2005 07:37:47 +0200, pw_forum-request wrote
> > Send Pw_forum mailing list submissions to
> > pw_forum at pwscf.org
> >
> > To subscribe or unsubscribe via the World Wide Web, visit
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > or, via email, send a message with subject or body 'help' to
> > pw_forum-request at pwscf.org
> >
> > You can reach the person managing the list at
> > pw_forum-admin at pwscf.org
> >
> > When replying, please edit your Subject line so it is more specific
> > than "Re: Contents of Pw_forum digest..."
> >
> > Today's Topics:
> >
> > 1. Convergence within electric field (Sergey Lisenkov)
> >
> > 2. Re: correction to my previous message ab. force constants
> > (Paolo Giannozzi)
> > 3. Re: EXC (hybride) functionals (Paolo Giannozzi)
> > 4. Compile PP program from PWSCF (Andrey V. Ivanov)
> > 5. Re: Compile PP program from PWSCF (Eyvaz Isaev)
> > 6. Problems with configuration and compiling of version 2.1.3
> > (Alcantara Ortigoza, Marisol)
> > 7. Pw_forum: memory (Jaita Paul)
> >
> > -- __--__--
> >
> > Message: 1
> > Date: Wed, 20 Apr 2005 10:34:53 +0400 (MSD)
> > From: "Sergey Lisenkov" <proffess at yandex.ru>
> > To: pw_forum at pwscf.org
> > Subject: [Pw_forum] Convergence within electric field
> > Reply-To: pw_forum at pwscf.org
> >
> > Dear PWscf authors and users,
> >
> > I would like to study a system under electric field. First of all, I
> > relaxed my structure without electric field. I got the convergence
> > (with respect to k-points and geometry) using 5 k-points:
> >
> > 1kpt.out: Final energy = -890.3164211588 ryd
> > 2kpt.out: Final energy = -890.2930246276 ryd
> > 3kpt.out: Final energy = -890.2927598985 ryd
> > 4kpt.out: Final energy = -890.2930024805 ryd
> > 5kpt.out: Final energy = -890.2930121231 ryd
> >
> > After that I started the calculations using relaxed geometry and
> > applied electric field. So, the convergence with respect to both k-
> > points and geometry is not yet achieved:
> >
> > 6kpt.out: Final energy = -900.8160339804 ryd
> > 7kpt.out: Final energy = -900.8186989102 ryd
> > 8kpt.out: Final energy = -900.8184366599 ryd
> > 9kpt.out: Final energy = -900.8178203905 ryd
> > 10kpt.out: Final energy = -900.8176632906 ryd
> > 11kpt.out: Final energy = -900.8174330457 ryd
> > 12kpt.out: Final energy = -900.8171295549 ryd
> > 13kpt.out: Final energy = -900.8172131375 ryd
> > 14kpt.out: Final energy = -900.8170159823 ryd
> > 15kpt.out: Final energy = -900.8166501310 ryd
> >
> > For each calculation (I mean increasing k-points) it takes around 30
> > bfgs steps. Is it normal behavior?
> >
> > Thank you very much,
> > Sergey
> >
> > -- __--__--
> >
> > Message: 2
> > From: Paolo Giannozzi <giannozz at nest.sns.it>
> > Organization: Scuola Normale Superiore di Pisa
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] correction to my previous message ab. force
> > constants
> > Date: Wed, 20 Apr 2005 09:50:39 +0000 Reply-To: pw_forum at pwscf.org
> >
> > On Saturday 16 April 2005 15:30, Bartek Wiendlocha wrote:
> >
> > > 2. [...] if I sum FC(nb,na) over 'na' I'll get the total force
constant
> for
> > > atom 'nb': k_j^i(nb) : F^i(nb) = - k_j^i(nb)*u_j(nb) which will give me
> > > total force (from interactions with all atoms in crystal) acting
on 'nb'
> > > in the direction i 'F^i(nb)' when moving atom 'nb' in the
direction 'j'
> > > with displacement 'u_j.
> > > Now it seems more sensible for me, but i'm not sure. Please tell me
> > > if it's OK..
> >
> > it looks ok to me, but it also seems to me that you get the same
> > information that is stored in the dynamical matrix at q=0 .
> >
> > Everything is in atomic (Rydeberg) units: e^2=2, m=1/2, hbar=1
> > unless explicitely specified otherwise
> >
> > Paolo
> >
> > --
> > Paolo Giannozzi e-mail: giannozz at nest.sns.it
> > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
> > Piazza dei Cavalieri 7 I-56126 Pisa, Italy
> >
> > -- __--__--
> >
> > Message: 3
> > From: Paolo Giannozzi <giannozz at nest.sns.it>
> > Organization: Scuola Normale Superiore di Pisa
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] EXC (hybride) functionals
> > Date: Wed, 20 Apr 2005 12:05:33 +0000
> > Reply-To: pw_forum at pwscf.org
> >
> > On Monday 18 April 2005 09:52, Jose C. Conesa wrote:
> >
> > > Indeed computing exact exchange (to be able to use an hybrid
> > > functional) is very computer-intensive.
> >
> > the straightforward algorithm with plane waves is described in
> > Chawla and Voth, J. Chem. Phys. 108, 4697 (1998). It is perfectly
> > feasible but very slow. I guess this is what is implemented in CPMD
> >
> > > An alternative to LDA+U seems to be self-interaction correction.
> > > Normally this is also rather computer-intensive
> >
> > also rather ill-defined, at least in the original formulation: "the
> > self-interaction of one KS overlapping with many others is not a
> > well-defined quantity" (Harris and Ballone, Chem.Phys.Lett. 303,
> > 420 (1999)).
> >
> > > but there are some proposals on approximations to it which
> > > claim that is is possible to do it more tractable (e.g. Filippetti and
> > > Spaldin, PRB 67, 125109, 2003). Has someone experience or more
> > > detailed information on their behavior for different types of systems,
> > > their ease of implementation and the computation effort involved?
> >
> > disclaimer: I read the above paper but did nothing!
> >
> > The implementation, both in the pseudopotential generation code
> > and in the self-consistent code, should be relatively simple. Most
> > of the needed stuff (projection on atomic orbitals for instance) should
> > already be there. It is not clear to me whether the orbitals should
> > be orthogonal or not, though, and how forces can be calculated
> > (since "a physically meaningful energy functional which is also
> > related to [the KS equations] by a variational principle is not
> > available"). I would be curious to try, but it is not clear to me
> > that this approach will yield better results than "traditional" SIC,
> > whose performances do not seem to be fully convincing (a recente
> > paper on this subject: Vydrov and Scuseria, J.Chem.Phys. 121, 8187
> > (2004))
> >
> > The SIC for one unpaired electron systems: d'Avezac, Calandra, Mauri,
> > http://xxx.lanl.gov/abs/cond-mat/0407750, is implemented in FPMD.
> >
> > P.
> > --
> > Paolo Giannozzi e-mail: giannozz at nest.sns.it
> > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
> > Piazza dei Cavalieri 7 I-56126 Pisa, Italy
> >
> > -- __--__--
> >
> > Message: 4
> > From: "Andrey V. Ivanov" <a_ivanov at td.lpi.ru>
> > To: pw_forum at pwscf.org
> > Date: Wed, 20 Apr 2005 15:24:39 +0400
> > Subject: [Pw_forum] Compile PP program from PWSCF
> > Reply-To: pw_forum at pwscf.org
> >
> > Dear PWSCF users,
> >
> > I want to calculate phonon DOS, but I can't compile PP program .
> > Please help me.
> > With best regards,
> > Andrey
> >
> > -- __--__--
> >
> > Message: 5
> > Date: Wed, 20 Apr 2005 04:54:07 -0700 (PDT)
> > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> > Subject: Re: [Pw_forum] Compile PP program from PWSCF
> > To: pw_forum at pwscf.org
> > Reply-To: pw_forum at pwscf.org
> >
> > Dear Andrey,
> >
> > Calculation of the phonon DOS and PP programs are not
> > related.
> > First, compile pwtools: make tools
> > Then add
> >
> > dos=.true..
> > NK1=X,
> > NK2=Y,
> > NK3=Z
> >
> > into your input file for phonon calculations using
> > matdyn.x
> >
> > Bests,
> >
> > Eyvaz Isaev
> > Theoretical Physics Department,
> > Moscow State Institute of Steel and Alloys
> >
> > --- "Andrey V. Ivanov" <a_ivanov at td.lpi.ru> wrote:
> > > Dear PWSCF users,
> > >
> > > I want to calculate phonon DOS, but I can't compile
> > > PP program .
> > > Please help me.
> > > With best regards,
> > > Andrey
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > >
> >
> > __________________________________________________
> > Do You Yahoo!?
> > Tired of spam? Yahoo! Mail has the best spam protection around
> > http://mail.yahoo.com
> >
> > -- __--__--
> >
> > Message: 6
> > Date: Wed, 20 Apr 2005 23:58:07 -0500
> > From: "Alcantara Ortigoza, Marisol" <alcantar at phys.ksu.edu>
> > To: <pw_forum at pwscf.org>
> > Subject: [Pw_forum] Problems with configuration and compiling of
> > version 2.1.3 Reply-To: pw_forum at pwscf.org
> >
> > Dear all,
> >
> > I was trying to use the new version of the code. After I ran
> > ./configuration (with which I had no problem) I tried to compile all
> > the programs (make all) but just at the end a compiler error appeared:
> >
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D
> > fortcom: Severe: **Internal compiler error: internal abort** Please
> > report this error along with the circumstances in which it occurred
> > in a Software Problem Report. Note: File and line given may not be
> explicit
> > cause of this error.
> > in file (null), line 0, column 0
> >
> > compilation aborted for path_base.f90 (code 3)
> > make[1]: *** [path_base.o] Error 3
> > make[1]: Leaving directory
> > `/home/ac/stolbov/pwscf_2.1.3/espresso-2.1.3/Modules'
> > make: *** [mods] Error 2
> >
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> >
> > Then, I checked the file "config.log" and found several error
> > messages like:
> >
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DONE=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > .
> > .
> > .
> > fortcom: Error: conftest.F, line 3: Syntax error, found END-OF-STATEMENT
> > when expecting one of: ( : % . =3D =3D>
> > choke me
> > ---------------^
> > fortcom: Error: conftest.F, line 3: This statement is positioned
> > incorrectly and/or has syntax errors.
> > choke me
> > ---------------^
> > compilation aborted for conftest.F (code 1)
> > configure:1825: $? =3D 1
> > configure: failed program was:
> > | program main
> > | #ifndef __GNUC__
> > | choke me
> > | #endif
> > |
> > | end
> >
> > .
> > .
> > .
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DTWO=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=20
> >
> > ifort: Command line warning: ignoring unknown option '-fversion'
> > /opt/intel/compiler80/lib/for_main.o(.text+0x42): In function `main':
> > : undefined reference to `MAIN__'
> >
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> >
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DTHREE=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> >
> > fortcom: Error: conftest.F, line 3: Syntax error, found END-OF-STATEMENT
> > when expecting one of: ( : % . =3D =3D>
> > choke me
> > ---------------^
> > fortcom: Error: conftest.F, line 3: This statement is positioned
> > incorrectly and/or has syntax errors.
> > choke me
> > ---------------^
> > compilation aborted for conftest.F (code 1)
> > configure:2182: $? =3D 1
> > configure: failed program was:
> > | program main
> > | #ifndef __GNUC__
> > | choke me
> > | #endif
> > |
> > | end
> >
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> >
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DFOUR=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> >
> > conftest.c(2): error: identifier "choke" is undefined
> > choke me
> > ^
> >
> > conftest.c(3): error: expected a ";"
> >
> > compilation aborted for conftest.c (code 2)
> >
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3DFIVE
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > configure: failed program was:
> > | #ifndef __cplusplus
> > | choke me
> > | #endif
> >
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DSIX=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> >
> > conftest.c(9): catastrophic error: could not open source file
> > "ac_nonexistent.h"
> > #include <ac_nonexistent.h>
> > ^
> >
> > configure:3175: $? =3D 4
> > configure: failed program was:
> > | /* confdefs.h. */
> > |
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> >
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DSEVEN=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > configure: failed program was:
> > | /* confdefs.h. */
> > |
> > | #define PACKAGE_NAME "ESPRESSO"
> > | #define PACKAGE_TARNAME "espresso"
> > | #define PACKAGE_VERSION "2.1"
> > | #define PACKAGE_STRING "ESPRESSO 2.1"
> > | #define PACKAGE_BUGREPORT ""
> > | /* end confdefs.h. */
> > |
> > | /* Override any gcc2 internal prototype to avoid an error. */
> > | #ifdef __cplusplus
> > | extern "C"
> > | #endif
> > | /* We use char because int might match the return type of a gcc2
> > | builtin and then its argument prototype would still apply. */
> > | char fftwnd ();
> > | int
> > | main ()
> > | {
> > | fftwnd ();
> > | ;
> > | return 0;
> > | }
> >
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> >
=3D=3D=3D=3DEIGHT=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> >
> > configure: failed program was:
> > | /* confdefs.h. */
> > |
> > | #define PACKAGE_NAME "ESPRESSO"
> > | #define PACKAGE_TARNAME "espresso"
> > | #define PACKAGE_VERSION "2.1"
> > | #define PACKAGE_STRING "ESPRESSO 2.1"
> > | #define PACKAGE_BUGREPORT ""
> > | /* end confdefs.h. */
> > |
> > | /* Override any gcc2 internal prototype to avoid an error. */
> > | #ifdef __cplusplus
> > | extern "C"
> > | #endif
> > | /* We use char because int might match the return type of a gcc2
> > | builtin and then its argument prototype would still apply. */
> > | char fftwnd ();
> > | int
> > | main ()
> > | {
> > | fftwnd ();
> > | ;
> > | return 0;
> > | }
> >
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> >
>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=3D
> >
> > Do you know what happened?
> >
> > Thank you very much.
> >
> > Best regrads,
> > Marisol
> >
> > -- __--__--
> >
> > Message: 7
> > From: Jaita Paul <jaita at jncasr.ac.in>
> > Date: Thu, 21 Apr 2005 10:44:49 +0530 (IST)
> > To: pw_forum at pwscf.org
> > Subject: [Pw_forum] Pw_forum: memory
> > Reply-To: pw_forum at pwscf.org
> >
> > Dear all,
> >
> > When i change the total number of atoms in my unit cell from 91 to
> > 159, the memory(estimated) changes from 5.2GB to 15 GB! the number
> > of plane waves changes from 15,000 to 28,000. so the memory shud
> > actually get doubled(roughly)..
> >
> > then why is the memory changing by almost 3 times?
> >
> > Best regards,
> > Jaita.
> >
> > -- __--__--
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> > End of Pw_forum Digest
>
> --__--__--
>
> Message: 6
> Date: Thu, 21 Apr 2005 23:26:27 +0800
> From: Shaorui Sun <sunsr at ihep.ac.cn>
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Subject: [Pw_forum] problem in the phonon computation of Ge
> Reply-To: pw_forum at pwscf.org
>
> Dear all:
> When I calculate the phonon of Ge at X point, the ph.x stopped
> with the follow information:
> ------------------------------------------------------------
>
> Program PHONON v.2.0.4 starts ...
> Today is 2Apr2005 at 23:23:23
>
> Ultrasoft (Vanderbilt) Pseudopotentials
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%
> from phq_readin : error # 1
> gamma is needed for elec.field
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%
> stopping ...
> -------------------------------------------------------------
> the input file of the pw.x is shown as follows:
> ----------------------------------------------------------
> &control
> calculation='phonon',
> restart_mode='from_scratch',
> prefix='Ge-dia'
> pseudo_dir = '/home/wien2k/pw/pseudo/',
> outdir='/biology/wien2k/pwwork/Ge/v0/X/'
> /
> &system
> ibrav = 2, celldm(1) =10.691886, nat= 2, ntyp= 1,
> ecutwfc = 40.0
> /
> &electrons
> mixing_beta = 0.7
> conv_thr = 1.0d-8
> /
> &phonon
> xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
> /
>
> ATOMIC_SPECIES
> Ge 72.61 Ge.pw91-n-van.UPF
> ATOMIC_POSITIONS
> Ge 0.00 0.00 0.00
> Ge 0.25 0.25 0.25
> K_POINTS automatic
> 12 12 12 1 1 1
> --------------------------------------------------
> and the input file of the ph.x is shown as follows:
> -------------------------------------------------------
> phnons of Ge at Gamma
> &inputph
> tr2_ph=1.0d-14,
> prefix='Ge-dia',
> epsil=.true.,
> amass(1)=72.61,
> outdir='/biology/wien2k/pwwork/Ge/v0/X/',
> fildyn='Ge-dia.dynG',
> /
> 1.0 0.0 0.0
> ----------------------------------------------
> Who know what is the matter, and how to resolve it?
>
> Best Regards!
> S. R. Sun
> ---------------------------------------------
> Beijing Synchrotron Radiation Facility
> Institute of High Energy Physics
> Chinese Academy of Sciences
> P. O. Box 918, 100049 Beijing
> P. R. China
> Tel: 0086+10 88236710
> email:sunsr at ihep.ac.cn
>
> --__--__--
>
> Message: 7
> Date: Thu, 21 Apr 2005 17:20:35 +0200
> From: Stefano de Gironcoli <degironc at sissa.it>
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] problem in the phonon computation of Ge
> Reply-To: pw_forum at pwscf.org
>
> epsil=.true. means you want to compute dielectric tensor.
> this is only possible if q=(0,0,0).
> remove that line in inputph
>
> Stefano de Gironcoli
>
> Shaorui Sun wrote:
>
> >Dear all:
> > When I calculate the phonon of Ge at X point, the ph.x stopped with
the follow information:
> >------------------------------------------------------------
> >
> > Program PHONON v.2.0.4 starts ...
> > Today is 2Apr2005 at 23:23:23
> >
> > Ultrasoft (Vanderbilt) Pseudopotentials
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%
> > from phq_readin : error # 1
> > gamma is needed for elec.field
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%
> > stopping ...
> >-------------------------------------------------------------
> > the input file of the pw.x is shown as follows:
> >----------------------------------------------------------
> >&control
> > calculation='phonon',
> > restart_mode='from_scratch',
> > prefix='Ge-dia'
> > pseudo_dir = '/home/wien2k/pw/pseudo/',
> > outdir='/biology/wien2k/pwwork/Ge/v0/X/'
> > /
> > &system
> > ibrav = 2, celldm(1) =10.691886, nat= 2, ntyp= 1,
> > ecutwfc = 40.0
> > /
> > &electrons
> > mixing_beta = 0.7
> > conv_thr = 1.0d-8
> > /
> > &phonon
> > xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
> > /
> >
> >ATOMIC_SPECIES
> > Ge 72.61 Ge.pw91-n-van.UPF
> >ATOMIC_POSITIONS
> > Ge 0.00 0.00 0.00
> > Ge 0.25 0.25 0.25
> >K_POINTS automatic
> > 12 12 12 1 1 1
> >--------------------------------------------------
> >and the input file of the ph.x is shown as follows:
> >-------------------------------------------------------
> >phnons of Ge at Gamma
> > &inputph
> > tr2_ph=1.0d-14,
> > prefix='Ge-dia',
> > epsil=.true.,
> > amass(1)=72.61,
> > outdir='/biology/wien2k/pwwork/Ge/v0/X/',
> > fildyn='Ge-dia.dynG',
> > /
> >1.0 0.0 0.0
> >----------------------------------------------
> > Who know what is the matter, and how to resolve it?
> >
> >
> >Best Regards!
> > S. R. Sun
> >---------------------------------------------
> >Beijing Synchrotron Radiation Facility
> >Institute of High Energy Physics
> >Chinese Academy of Sciences
> >P. O. Box 918, 100049 Beijing
> >P. R. China
> >Tel: 0086+10 88236710
> >email:sunsr at ihep.ac.cn
> >
> >_______________________________________________
> >Pw_forum mailing list
> >Pw_forum at pwscf.org
> >http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
> --__--__--
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest
More information about the users
mailing list