[Pw_forum] Re: **SPAM** Pw_forum digest, Vol 1 #622 - 2 msgs
Andrey V. Ivanov
a_ivanov at td.lpi.ru
Sun Apr 24 19:56:22 CEST 2005
On Thu, 21 Apr 2005 19:44:01 +0200, pw_forum-request wrote
> Send Pw_forum mailing list submissions to
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>
> Today's Topics:
>
> 1. Re: problem in the phonon computation of Ge (Eyvaz Isaev)
>
> 2. Re: **SPAM** Pw_forum digest, Vol 1 #621 - 9 msgs (Andrey V.
> Ivanov)
>
> --__--__--
>
> Message: 1
> Date: Thu, 21 Apr 2005 08:32:53 -0700 (PDT)
> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> Subject: Re: [Pw_forum] problem in the phonon computation of Ge
> To: pw_forum at pwscf.org
> Reply-To: pw_forum at pwscf.org
>
> Dear Shaorui,
>
> The error due to a conflict between epsil=.true. which
> means calculation of splitting of optic modes for
> semiconductors at the \Gamma point, and X point, you
> specified.
> So, you should remove epsil=.true.
>
> Bests,
> Eyvaz.
>
> --- Shaorui Sun <sunsr at ihep.ac.cn> 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
> >
>
> __________________________________________________
> Do You Yahoo!?
> Tired of spam? Yahoo! Mail has the best spam protection around
> http://mail.yahoo.com
>
> --__--__--
>
> Message: 2
> From: "Andrey V. Ivanov" <a_ivanov at td.lpi.ru>
> To: pw_forum at pwscf.org
> Date: Thu, 21 Apr 2005 21:49:36 +0400
> Subject: [Pw_forum] Re: **SPAM** Pw_forum digest, Vol 1 #621 - 9 msgs
> Reply-To: pw_forum at pwscf.org
>
> 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
>
> --__--__--
>
> _______________________________________________
> 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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