[Pw_forum] Re: **SPAM** Pw_forum digest, Vol 1 #620 - 7 msgs
Andrey V. Ivanov
a_ivanov at td.lpi.ru
Thu Apr 21 13:17:01 CEST 2005
On Thu, 21 Apr 2005 07:37:47 +0200, pw_forum-request wrote
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>
> 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!?
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>
> --__--__--
>
> 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
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