[Pw_forum] How to get optimized celldm parameters?

[Yura Vishnevskiy]

Hi all,
I have a general question. Let's suppose I've done cell optimization and 
would like to restart calculation using optimized celldm parameters. 
What is the simplest way to extract them from pw.x log file? In case of 
a triclinic (ibrav=14) cell it does not look simple to convert printed 
in output components of v1, v2 and v3 to celldm parameters.

Sincerely,
Yura V. Vishnevskiy

[Pw_forum] Raman spectra

[Prasenjit Ghosh]

Dear all,

I have obtained the raman cross-section using ph.x

I want to plot the Intensity vs frequency plot of the raman spectrum. Is
there some executable or flag in the input files which calculates the data
or I need to write a small piece of code to do so?

With regards,

Prasenjit

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Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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[Pw_forum] Total DOS and PDOS

[Cao TF]

Dear Guido
 Thank you very much for you kind reply. I have summed the PDOS of all the 
atoms. The additional peaks still exist. I suspect it may be related with the 
way how the PDOS are calculated in the PWSCF. In the Total DOS and PDOS 
calculations the  "smearing = tetrahedra" is used. And the Kponits was set to 8 
 8  1  0  0  0 for the 6X6 supercell of graphene. So are there any other 
parameters may be specially tested in the PDOS calculation. Any suggestions 
will be greatly appreciated !

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[Pw_forum] How to get optimized celldm parameters?

[Alexey Akimov]

p.s. haven't seen this reply

- Original Message -
From: "Stefano de Gironcoli" 
To: "PWSCF Forum" 
Sent: Saturday, October 13, 2012 2:03:22 AM
Subject: Re: [Pw_forum] How to get optimized celldm parameters?

use ibrav=0 and specify the v1,v2,v3 in the CELL_PARAMETER card
stefano

On 10/13/2012 05:29 PM, Yura Vishnevskiy wrote:
> Hi all,
> I have a general question. Let's suppose I've done cell optimization and
> would like to restart calculation using optimized celldm parameters.
> What is the simplest way to extract them from pw.x log file? In case of
> a triclinic (ibrav=14) cell it does not look simple to convert printed
> in output components of v1, v2 and v3 to celldm parameters.
>
> Sincerely,
> Yura V. Vishnevskiy
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Postdoctoral Research Associate
Department of Chemistry
University of Rochester

aakimov at z.rochester.edu 

[Pw_forum] How to get optimized celldm parameters?

[Alexey Akimov]

Dear Yura,

I always use ibrav = 0 in combination with the CELL_PARAMETERS card. When you 
doing a variable-cell optimization, the CELL_PARAMETERS is always printed as 
well as atomic coordinates at each optimization iteration. So you can copy 
these data to you new input file with ibrav = 0 (although the first round of 
optimization could be done with your current input file with ibrav=14)

Good luck,
Alexey

- Original Message -
From: "Yura Vishnevskiy" 
To: "pw forum" 
Sent: Saturday, October 13, 2012 8:29:40 AM
Subject: [Pw_forum] How to get optimized celldm parameters?

Hi all,
I have a general question. Let's suppose I've done cell optimization and 
would like to restart calculation using optimized celldm parameters. 
What is the simplest way to extract them from pw.x log file? In case of 
a triclinic (ibrav=14) cell it does not look simple to convert printed 
in output components of v1, v2 and v3 to celldm parameters.

Sincerely,
Yura V. Vishnevskiy
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-- 
Dr. Alexey V. Akimov

Postdoctoral Research Associate
Department of Chemistry
University of Rochester

aakimov at z.rochester.edu 

[Pw_forum] plot of band structure

[somayeh fotohi]

dear all
i want to run input of band for plot of band structure ?and consider 300 kpoint 
in input file.(kind of crystal).
but why see 100 kpoint in output file of band just??
?
Best Regards.
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No subject

choose the input parameter of 'cmass', no matter what kind of VCSMD you use 
e.g., 'nm','cm' or 'mm'. The values of cmass for these kinds of MD are quite 
different. I can get a good result for geometry minisation using 'cm' method 
(I have shown the input parameters in my last email).  The cmass in 'cm' 
should be the real cell mass from my experience. While cmass in 'mm' could 
be very small(say 0.0001), as I discussed with Guido , but i don't have any 
experience for 'nm' and 'mm' MD. I guess that the reason you can not get a 
good minisation at a give pressure is because you choose a wrong CMASS, also 
it doesn't make sense that "increasing the mass of the unit cell to damp the 
oscillations..". It depends on what kind of MD you use.
So you can try to do geometry minisation using 'cm' and, if possible, let me 
know your results.But sometimes I got error message "cdiaghg: error", I 
haven't figure out yet what is the reason for the error.

Best Wishes

Yanming Ma
Steacie Inst. for Molecular Sciences
Naional Research Council of Canada


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No subject

PWSCF,  say 1.2, came out already. I can not find this new version in the 
PWSCF homepage.
I just wonder that how can I get this new version. 

Best Regards

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6




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No subject

step 40 it continue increasing. It seems that it still hasn't converged. I 
am not clear the principle for this Gaussian broadening procedures. In my 
case, the Fermi energy is around 19.47 eV. I am wondering if it is 
reasonable if I take the positive number (in the final 40 step) as final 
lambda value. But at the step 40, the calculated lambda is at fermi energy 
18.9 eV which is far away from 19.47eV.

Any idea on the principle for Gaussian broadening procedures. Can I take 
the positive lambda after 40 step Gaussian broadening and by 35 step 
negative number?

THanks



Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6

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No subject

the slaves receive by MPI_Recv() with in a loop and again send all data set to 
the master by using MPI_Recv() with in a loop..
The loop is used for how many data they receive and how many data they send 
just keep the track...
 
 
$ time mpirun -np 5 a.out 
0 - MPI_RECV : Message truncated
[0]  Aborting program !
[0] Aborting program!
I am processor 4I am processor 3I am processor 2I am processor 
1/home/software/mpich-1.2.5/bin/mpirun: line 1:  1699 Broken pipe 
/home/st027364/sort/a.out -p4pg /home/st027364/sort/PI1551 -p4wd 
/home/st027364/sort
real0m7.002s
user0m0.100s
sys 0m0.110s

 
Thanks..
Shamim


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Hello,
When I run a MPI program then the following error has shown.I dont 
know why..Some times it shows and sometimes not...sometimes work 
properly
What the problem?
What i have done is here..
From master node i send 55 data set to 5 processors by a 
MPI_SEND()with ina loop...
the slaves receive by MPI_Recv() with in a loop and again send all data 
set to the master by using MPI_Recv() with in a loop..
The loop is used for how many data they receive and how many data they 
send just keep the track...


$ time mpirun -np 5 a.out 0 - MPI_RECV : Message 
truncated[0] Aborting program ![0] Aborting program!I am 
processor 4I am processor 3I am processor 2I am processor 
1/home/software/mpich-1.2.5/bin/mpirun: line 1: 1699 Broken 
pipe 
/home/st027364/sort/a.out -p4pg /home/st027364/sort/PI1551 -p4wd 
/home/st027364/sort
real 0m7.002suser 
0m0.100ssys 0m0.110s

Thanks..
Shamim
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No subject

Hi Timothy,

Just some thoughts on your job... Have you tried a more physical
distance
between the two Si atoms?  It can be very difficult to optimize the
electronic wavefunction when they are almost right on top of each other.

Also from what I understand, the procedure can be to fix the atoms,
optimize the electronic wavefunction (e-kinetic energy goes to
approximately zero) and then begin with moving the ions (in fact this 
becomes more than one input file).
Finally if you can show your output we can more correctly diagnose your 
problem(s).

I hope this helps,

Aaron

 On Tue, 16 Nov 2004, Timothy A.V. 
Teatro wrote:

> Hi. I'm really sorry to ask a question like this. I wrote this input
> file a while ago. I have been fiddling with it for a while now, and I
> can't figure out why I can't get two simple little silicon atoms to
> move! I am accustomed to using PWscf, but I am not trying to switch to
> FPMD for more accurate dynamics. But I cannot get any dynamics out of
> this thing! Even when I try putting the Si atoms very close to each
> other, where the forces should be enormous I can't get them to move.
> 
> Thanks a lot for looking at this. I'm sure I did something very silly,
> which is going to embarrass me later.
> 
> Here is a verbatim listing of the input script:
> 
> #!/bin/sh
> 
> PW_ROOT=$HOME/cpmd/FPMD
> PSEUDO=$HOME/cpmd/pseudo
> TMP_DIR=$HOME/cpmd/tmp0
> 
> if [ ! -d results ]; then 
>mkdir  results
> fi
> cd results
> 
> rm -rf $TMP_DIR/*
> 
> cat > sih.cp1.in << EOF
> 
> 
>   title = ' Silicon ',
>   calculation = 'cp',
>   restart_mode = 'from_scratch',
>   pseudo_dir = '$PSEUDO/',
>   outdir='$TMP_DIR/',
>   ndr = 51,
>   ndw = 51,
>   nstep  = 50,
>   iprint = 10, 
>   isave  = 100,
>   tstress = .TRUE.,
>   tprnfor = .TRUE.,
>   dt= 5.0d0,
>   etot_conv_thr = 1.d-9,
>   ekin_conv_thr = 1.d-4,
>   prefix = 'si'
> /
> 
> 
>   ibrav = 1, 
>   celldm = 10.61,
>   nat  = 2,
>   ntyp = 1,
>   nbnd = 4,
>   nelec = 8,
>   ecutwfc = 8.0,
>   xc_type = 'BLYP'
> /
> 
> 
>   emass = 400.d0,
>   emass_cutoff = 2.5d0,
>   orthogonalization = 'ortho',
>   ortho_eps = 5.d-8,
>   ortho_max = 15,
>   electron_dynamics = 'sd',
>   ! electron_damping = 0.3,
>   electron_velocities = 'zero',
>   electron_temperature = 'not_controlled',
> /
> 
> 
>   ion_dynamics = 'verlet',
>   ion_damping = 0.2,
>   ion_radius(1) = 0.8d0,
>   ion_radius(2) = 0.8d0,
>   ion_velocities = 'zero',
>   ion_temperature = 'nose',
>   tempw = 1000,
>   fnosep = 1.2,
>   tolp=100,
>   ion_nstepe = 10
> /
> 
> 
>   cell_dynamics = 'pr',
>   cell_velocities = 'zero',
>   press = 0.0d0,
> /
> 
> ATOMIC_SPECIES
>  Si  28.086  Si.vbc.UPF 4
> 
> ATOMIC_POSITIONS
> Si 0.00 0.00 0.00
> Si 0.00 0.00 0.10
> 
> K_POINTS
>  1
>  0.0 0.0 0.0 1.0
> EOF
> 
> $PW_ROOT/par2.x < sih.cp1.in > Si.md64H.out
> 
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


--__--__--

Message: 2
From: Paolo Giannozzi 
Organization: Scuola Normale Superiore di Pisa
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] error in phonon calculation
Date: Wed, 17 Nov 2004 18:24:36 +0100
Reply-To: pw_forum at pwscf.org

On Wednesday 17 November 2004 13:34, Jose C. Conesa wrote:

> Concerning the answers by Stefano, Paolo and Eyvaz to my question:
>
> From Stefano:
> > The message you mention should come out when performing a
calculation
> > with lsda flag on and fixed occupation . is this your situation ?
>
> No. The system is indeed spin-polarized (nspin = 2,
> starting_magnetization(1) = 1) and uses lda, but I have
> "occupations = 'tetrahedra' "

are you sure? Phonon calculation in metals with the tetrahedron
method is not implemented: the code stops immediately if you try.
Only smearing is implemented.

> From Paolo:
> >actually this message shows up also in a spin-polarized calculation
> > with free occupations but no smearing or tetrahedron technique.
> > This case used to be forbidden in the self-consistent calculation,
> > but I think it is allowed now, so the message might be obsolete.
>
> Well, then: should I disregard the message, and rely on the
calculation
> (from this point of view) after all?

I am not sure, but it seems to me that in a spin-polarized system the 
number of occupied bands might be incorrectly computed by the
phonon code in that particular case

Please do not post to pw_forum-admin at pwscf.org

Paolo

-- 
Paolo Giannozzi e-mail:  giannozz at nest.sns.it
Scuola Normale SuperiorePhone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7  I-56126 Pisa, Italy


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End of Pw_forum Digest

--=_NextPart_000_0005_01C4CD67.FF6DAD80
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name="Si.md2.out"
Content-Transfer-Encoding: 

No subject

tefieldLOGICAL ( default = .FALSE. )
   If .TRUE. a sawlike potential is added to the
   bare ionic potential.


iedir   INTEGER
   1, 2 or 3. Used only if tefield is .TRUE.. The direction
of the
   electric field is parallel to the bg(:,edir) reciprocal
   lattice vector ( So the potential is constant in planes
   defined by the mesh points )
   
emaxposREAL ( default = 0.5D0 ) 
   Position of the maximum of the sawlike potential within
the
   unit cell ( 0 < emaxpos < 1 )

eopreg REAL( default = 0.1D0 )
   Part of the unit cell where the sawlike potential
decreases.
   ( 0 < eopreg < 1 )
 
eamp   REAL ( default = 0.001 a.u. )
   Amplitude of the electric field (in a.u.) 
   ( 1 a.u. = 51.44 10^10 V/m )

No subject

c epsil   if .true. in a q=0 calculation for a non metal the 
.false.
c macroscopic dielectric constant of the system is 
c computed.
c 


Best Regards,

Andrea 




On Mon, 2004-11-29 at 11:30, xywu wrote:
> For the encode is unshown, i send it again.
> 
> Dear all PWscf users,
> 
>  I want to investigate the electric field effect by  pwscf . How to use
> pwscf by density-functional perturbation theory or self-consistent finite
> electric field. I did not find those from the manual.
> 
>  Thank you in advance!
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso Tel.:   0039-040-3787428
SISSA, Via Beirut 2/4Fax :   0039-040-3787528
34014 Trieste (Italy)e-mail: dalcorso at sissa.it

No subject

  If [...] the code stops at the first namelist (``control'') and you are
  running on a PC cluster:
  your communication library (MPI) might not be properly configured
  to allow input redirection (so that you are effectively reading an
  empty file). See section "Running on parallel machines'', or inquire
  with your local computer wizard (if any).

In the section "Running on parallel machines'' you find:
  Some implementations of the MPI library may have problems with input
  redirection in parallel. If this happens, use the option -in (or
  -inp or -input), followed by the input file name. Example:
   pw.x -in input -npool 4 > output.

Paolo
-- 
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Scuola Normale SuperiorePhone:   +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7  I-56126 Pisa, Italy
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ds REAL ( default = 1.5D0 )
   optimization step length ( Hartree atomic units )

my ds is now:

ds  = 0.5D0,

I was previously using the default and getting the error below.

Thanks for your help,

Aaron

On Mon, 21 Feb 2005, Paolo Giannozzi wrote:

> On Sunday 20 February 2005 21:15, aaron at chips.ncsu.edu wrote:
> 
> > DPOTRF : 2538-2148
> > The matrix (ARG NO. 3) is not positive definite.
> > The leading minor of order (205) has a nonpositive determinant.
> 
> 
> 

No subject

INPUT_PH:

 alpha_mix(niter) mixing factor (for each iteration) for alpha_mix(1)=0.7
  vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in)


more info can be found using: 

grep -i alpha_mix $PW_HOME/*/*.f90
and 
grep -i alphamix $PW_HOME/*/*.f90

the integer in parentheses is the iteration number for which you wish to 
set the alpha_mix.

Also once the alpha_mix is set, each consecutive iteration takes on the 
value of the last one if it is not specified.


On Thu, 24 Feb 2005, Aritz Leonardo wrote:

> Hi,
> 
> I was having some trouble with a phonon calculation because of the 
> converging criteria could not be reached.
> 
> Changing the default value of alphamix to 0.2 seems to work... but does 
> anybody know what am I really changing? and what is the integer inside 
> brackets?
> 
> thanks a lot.
> ___
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> 

No subject

DGETRF subroutine which calls the XERBLA error handler (in lapack.f).

I ran example24 without problem. So  the error might be due to my
system or the pseudo-potential, but with so many parameters, for me it's
hard to see what went wrong. I am ignorant to programming, so digging
into the source code is not a good cnoice. I ask for your hints and
suggestions. here are some further information and questions.

1) the error appears after printing out the ionic contribution. So it's
somewhere in calculating efg_corr.

2) Could it be something related to metallic phase? I used band
smearing.

3) Does the recon file have more restriction than being norm-conserving?
I noticed that in atomic_doc/pseudo-gen directory, two files were used
to generate Si pseudopotential and reconstruction file. In si_nc_paw.in,
there's a line file_pseudopw='SiPBE_nc.bad'. Why does one need separate
files for generating pseudopoetial and reconstruction file? 

4) Is it related to symmetry? I am calculating a bulk system with no
symmtry except 3 translational vectors. I used ibrav=14.

I appreciate your help and suggestions!

Lilong

No subject

Best regards

Xiyong Wu(X.Y.Wu) 
E_mail:xywu at imr.ac.cn

No subject

"IBM with ESSL ? ESSL contains a version of ZHPEV that is incompatible=20
with ZHPEV provided by LAPACK. If __AIX is defined, the former is used.
Load ESSL before LAPACK.
Paolo
"

I am very confused, that means I have to install a liblapack.a
separately together with essl?=20
=20

Thanks and regards,

LIU, LEI


-Original Message-
From: pw_forum-admin at pwscf.org [mailto:pw_forum-ad...@pwscf.org] On
Behalf Of Gerardo Ballabio
Sent: Friday, May 06, 2005 3:57 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] compiling problems of espresso-2.1.3
onIBM-rs6000???

On 05/06/05 05:08:11, Liu Lei wrote:
> Yes, but essl is supposed to have all the math lib functions.
> LIBS=3D"-lessl  -L/usr/lib -llapack" does not work on our machine, as
> there is no liblapack.a file in the folder.
>=20
> Is there any way to solve this problem?

Yes, if lapack library is not installed on your machine, you can set =20
"MYLIB =3D lapack" in the make.sys file after configuration (configure =20
will probably set "MYLIB =3D blas_and_lapack", but if you do have essl,  =

you don't need blas).

Gerardo

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No subject

DOS of the Fermi energy. 
I wanted do some research on  the DOS of Ef with the increasing 
pressures.
what should I do?
Best regards

Paolo Giannozzi  ??
On Friday 03 June 2005 02:03, Lijun Zhang wrote:

> I wanted to calculate the accurate DOS at Fermi energy 
> of some metal, how to do it?

the DOS at Fermi energy is not printed (except in the calculation 
of electron-phonon coefficients) but the DOS at any energy can be 
printed using postprocessing code "dos.x". The dos are calculated 
in PP/dosg.f90 and flib/dost.f90, respectively for gaussian broadening 
and tetrahedra

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
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-
Lijun Zhang 
National Lab of Superhard Materials,
Jilin University, 
ChangChun 130012,
P.R.China

-
DO YOU YAHOO!?
  G?? 
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Hi Paolo,
Thanks for your helps.
InfactI have calculated the DOS with tetrahedra method,
but I meet a problem.In scf step there is a Ef,and I integrate
the total DOS,I also get a "fermi energy" at which the integrated 
DOS is equal to the number of total electrons in cell.
But there is discrepancies between the two energy,
and there is also discrepancies(sometimes very notable) 
between the two "DOS at Fermi energy".
Is this due to the calculation uncertainty?
From this point I don't know how to determine the accurate 
DOS of the Fermi energy. 
I wanted do some research on the DOS of Ef with the increasing 
pressures.
what should I do?
Best regardsPaolo Giannozzi giannozz at 
nest.sns.it ??
On Friday 03 June 2005 02:03, Lijun Zhang 
wrote: I wanted to calculate the accurate DOS at Fermi energy 
 of some metal, how to do it?the DOS at Fermi energy is not 
printed (except in the calculation of electron-phonon coefficients) but the 
DOS at any energy can be printed using postprocessing code "dos.x". The dos 
are calculated in PP/dosg.f90 and flib/dost.f90, respectively for gaussian 
broadening and tetrahedraPaolo-- Paolo Giannozzi 
e-mail: giannozz at nest.sns.itScuola Normale Superiore Phone: 
+39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, 
Italy___Pw_forum mailing 
listPw_forum at 
pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum-Lijun
 Zhang National
 Lab of Superhard Materials,Jilin University, ChangChun 
130012,P.R.China
DO YOU YAHOO!? 
http://cn.mail.yahoo.com/?id=77071; target=blank> 
G?? 
--0-245608481-1117853416=:54864--

No subject

PP for Ti, and only two PBE and PW91 GGA PPs of Ba.

So, where I can download a GGA PP of Ti, or a LDA PP of Ba?

BTW, since the BaTiO3 sometimes is a tetragonal structure. What is the
difference between the choice ibrav=3D6 or ibrav=3D7?

Thank you very much.

Jian

No subject

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Dear all,

I am going to do something with the surface phonons of metals,
especially for a surface with an absorbate. But I have no idea how can
I fulfil this.
I have read and tried the example02, but I am not sure if I should do the s=
ame way as it?
For a surface simulated by a slab supercell, there would be two
surfaces, actually, how can I mimic the bulk like substrate? By
including thicker slab or just fixed one side as is done in a surface
relaxation? 

If anyone can share the script to do so, it will be highly appreciate.

Thank you.

Konzern

No subject

--=_Part_29619_18213343.1132067736716--

No subject

(actually,
if you have the entire pdf, I am interested for a personal copy...)

Thank you very much
Regards
Jean-Yves Raty

-=
---
---
FNRS-Universite de Liege
Tel : + 32-4-3663747
Institut de Physique B5
Fax : + 32-4-3662990
B4000 Sart-Tilman
Email : jyraty at ulg.ac.be
Belgique
 =20

-Original Message-
From: pw_forum-admin at pwscf.org [mailto:pw_forum-ad...@pwscf.org] On =
Behalf
Of Paolo Giannozzi
Sent: Wednesday, May 10, 2006 3:11 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Using another basis set


On Wednesday 10 May 2006 10:01, Diep Quang Vinh wrote:

> In the code pw, I know that we use plane wave as the basis set,
> is it possible for us to import different set and run the code?=20

"to import results obtained from different basis sets" is in principle
possible, even if not trivial. To use a different basis set, you may =
want to
use a different code.

> do you have an idea on how one calculates the KB projector within the=20
> code?

see attached, eq. 41 . Integrals are performed numerically=20
on a radial grid.

P.
--=20
Paolo Giannozzi e-mail:  giannozz at nest.sns.it
Scuola Normale SuperiorePhone:   +39/050-509876, Fax:-563513=20
Piazza dei Cavalieri 7  I-56126 Pisa, Italy

No subject

 "configure ARCH=3Dcygwin F77=3Dg95 F90=3Dg95 CC=3Dgcc"
This all runs fine as does the "make all" command (although a few warnings=

about REAL(8)/COMPLEX(8) inconsistencies are issued by the compiler)=2E

When I try running a few examples they fail as follows



$ run=5Fexample

/c/users/oeffner/tmp/espresso-3=2E1/examples/example04 : starting

This example shows how to use pw=2Ex to perform molecular dynamics for
2- and 8-atom cells of Si starting with compressed bonds along (111)=2E

  executables directory: /c/Users/Oeffner/Tmp/espresso-3=2E1/bin
  pseudo directory:  /c/Users/Oeffner/Tmp/espresso-3=2E1/pseudo
  temporary directory:   C:/Users/Oeffner/tmp/espresso-3=2E1/tmp
  checking that needed directories and files exist=2E=2E=2E done

  running pw=2Ex as:  /c/Users/Oeffner/Tmp/espresso-3=2E1/bin/pw=2Ex=20

  cleaning C:/Users/Oeffner/tmp/espresso-3=2E1/tmp=2E=2E=2E done
  running the MD calculation for Si in a 2 atom cell=2E G-point=2E=2E=2EAt=
 line 103
of file error=2Ef90
Traceback: not available, compile with -ftrace=3Dframe or -ftrace=3Dfull
STOP 2
 done
  cleaning C:/Users/Oeffner/tmp/espresso-3=2E1/tmp=2E=2E=2E done
  running the MD calculation for Si in a 8 atom cell=2E G-point=2E=2E=2EAt=
 line 103
of file error=2Ef90
Traceback: not available, compile with -ftrace=3Dframe or -ftrace=3Dfull
STOP 2
 done
  cleaning C:/Users/Oeffner/tmp/espresso-3=2E1/tmp=2E=2E=2E done
  running the MD calculation for Si in a 2 atom cell=2E G3X-points=2E=2E=2E=
At line
103 of file error=2Ef90
Traceback: not available, compile with -ftrace=3Dframe or -ftrace=3Dfull
STOP 2
 done

/c/users/oeffner/tmp/espresso-3=2E1/examples/example04: done


One of the output files, si=2Emd8=2Eout, then reads as follows
---
 Program PWSCF v=2E3=2E1starts =2E=2E=2E
 Today is 19Jun2006 at 14: 3: 6=20

 Ultrasoft (Vanderbilt) Pseudopotentials

 Current dimensions of program pwscf are:

 ntypx =3D 10   npk =3D 4  lmax =3D  3
 nchix =3D  6  ndmx =3D  2000  nbrx =3D 14  nqfx =3D  8

 %=
%%
%%%
 from readpp : error # 3
 file /c/Users/Oeffner/Tmp/espresso-3=2E1/pseudo/Si=2Evbc=2EUPF not fo=
und
 %=
%%
%%%

 stopping =2E=2E=2E
---

But on my system the Si=2Evbc=2EUPF is present as evident from the followi=
ng
command:

---
$ ls $PSEUDO=5FDIR/Si=2Evbc=2EUPF
/c/Users/Oeffner/Tmp/espresso-3=2E1/pseudo/Si=2Evbc=2EUPF
---


Does anyone know what could be wrong=3F This is the first time ever I've
worked with espresso so any advice would be welcome=2E

Thanks,

Rob


mail2web - Check your email from the web at
http://mail2web=2Ecom/ =2E

No subject

pw.x determines first the symmetry operations
(rotations) of the Bravais lattice; then checks which
of these are symmetry operations of the system
(including if needed fractional translations).
This is done by rotating (and translating if needed)
the atoms in the unit cell and verifying if the
rotated unit cell coincides with the original one.

If a symmetry operation contains a fractional
translation that is incompatible with the FFT grid,
it is discarded in order to prevent problems with
symmetrization. Typical fractional translations are
1/2 or 1/3 of a lattice vector. If the FFT grid
dimension along that direction is not divisible
respectively by 2 or by 3, the symmetry operation will
not transform the FFT grid into itself.

Bests,
Eyvaz.

--- lan haiping  wrote:

> Thank you  , Eyvaz.
>  I still have a confusion : why does the modified
> ecutrho  affect the
> system's symmetry ?
> 
> Regards
> 
> Hai-Ping
> 
> On 8/20/06, Eyvaz Isaev 
> wrote:
> >
> > OK, let me hint more.
> >
> > Anatase has a Pearson symbol tI12 or space group
> > I4_1/amd. So, ibrav should be 7, but you have
> chosen a
> > monoclinic lattice, i.e. ibrav=14. The space group
> has
> > 16 symmetry elements, but your choice after
> correcting
> > ecutrho gives only 4 symmetry elements .
> >
> > Imagine  FCC lattice and its conventional basis
> > vectors now. According to you now we have to put
> > ibrav=4 or 5. But ibrav=2 for FCC lattice.
> >
> > In addition, I also checked your input file via
> > XCrysDen before I replied previously. Yes, there
> is no
> > problem with it, but a figure does not look like
> > anatase though  you used  nonzero ibrav. XcrysDen
> > usually replicates atomic positions  if 
> ibrav.neq.0.
> > For example, if you put ibrav=0  for  FCC cell and
> > specify conventional CELL_PARAMETERS you will find
>  a
> > rhombohedron, but using ibrav=2 and  default basis
> > vectors you find a cubic cell.
> >
> > Bests,
> > Eyvaz.
> >
> >
> > --- lan haiping  wrote:
> >
> > > Dear Eyvaz,
> > > Thank you.
> > > I checked the strcuture again using XCRYSDEN,
> > > and found no problems related to the  lattices.
> > >
> > > Regards,
> > >
> > > Hai-Ping
> > >
> > >
> > >
> > > On 8/20/06, Eyvaz Isaev 
> > > wrote:
> > > >
> > > > Hi,
> > > >
> > > > It seems your lattice choice is not correct.
> > > Please
> > > > have a look at
> > > >
> http://cst-www.nrl.navy.mil/lattice/struk/c5.html
> > > >
> > > > Bests,
> > > > Eyvaz.
> > > >
> > > > --- lan haiping  wrote:
> > > >
> > > > > Dear All,
> > > > > I also have calculated gamma phonon
> frequencies
> > > of
> > > > > anatase TiO2 .
> > > > > I run ph.x caculation after relaxing the
> > > structure,
> > > > > but  9 of 18 frequencies
> > > > > are minus.
> > > > >
> > > > > Would you please give me some hints and
> help?
> > > > >
> > > > > input settings are below, thank you in
> advance !
> > > > >
> > > > > *phonons of TiO2 at Gamma
> > > > >  
> > > > >   tr2_ph=1.0d-14,
> > > > >   recover=.true.,
> > > > >   epsil=.true.,
> > > > >   prefix='tio2',
> > > > >   fildyn='TiO2-gamma.dyn',
> > > > >   outdir='/home/haiping/tmp/'
> > > > >  /
> > > > > 0.0 0.0 0.0*
> > > > > **
> > > > > *Relaxing calculation input :*
> > > > > *
> > > > >  title = 'TiO2' ,
> > > > >calculation = 'relax',
> > > > >  verbosity = 'default',
> > > > >tprnfor = .true.,
> > > > > outdir = '/home/haiping/tmp/',
> > > > > prefix = 'tio2',
> > > > >disk_io = 'default',
> > > > >  nstep = 200,
> > > > > pseudo_dir =
> > > > > '/home/haiping/espresso/pseudo/',
> > > > > /
> > > > > 
> > > > > ibrav= 14,
> > > > >
> > > > >
> celldm(1)=10.2856,celldm(2)=1.0,celldm(3)=1.0,
> > > > >
> > > > > celldm(4)=-0.759357,celldm(5)=-0.759357,
> > > > >celldm(6)=0.518714
> > > > >nat = 6 ,
> > > > >   ntyp = 2 ,
> > > > >   nbnd = 30 ,
> > > > >ecutwfc = 30.00,
> > > > >ecutrho = 160.000,
> > > > >occupations = 'fixed' ,
> > > > > /
> > > > >
> > > > >
> > > > > 
> > > > >   electron_maxstep = 100,
> > > > >   conv_thr = 1.0e-07,
> > > > >mixing_mode = 'plain' ,
> > > > >startingpot = 'atomic' ,
> > > > >startingwfc = 'atomic' ,
> > > > >mixing_beta = 0.3,
> > > > >mixing_ndim = 8,
> > > > >diagonalization = 'david_overlap' ,
> > > > >   diago_david_ndim = 8,
> > > > > /
> > > > >
> > > > > 
> > > > >  ion_dynamics = 'bfgs',
> > > > >  pot_extrapolation =
> 'first_order',
> > > > >  wfc_extrapolation =
> 'first_order',
> > > > >
> > > > > /
> > > > >
> > > > > ATOMIC_SPECIES
> > > > > O  15.999 O.pw91-van_ak.UPF
> > > > > Ti 47.867  Ti.pw91-nsp-van.UPF
> > > > > ATOMIC_POSITIONS crystal
> > > > > Ti0.0   0.0   0.0
> > > > > Ti0.75000   0.25000   0.5
> > > > > O 0.20800   0.20800  

No subject

questions...the answers they seek are clearly present in the current 
available resources.   It just takes a little elbow grease to find them.  
It's much easier to simply post a question to the forum.  I don't support 
this...researching one's own problem is far more educational than having 
someone answer it for you.  We all learned this in the 8th grade.  That 
said, I feel that these wiki ideas are great, as they would make it easier 
to find answers.  I don't know if this is planned but the wikis should also 
contain the reference papers which disuss the thoery that goes into pwscf.

As far as the developers are concerned, I am truly impressed with their 
patience and competence.  It is intimidating enough for a graduate student 
and pwscf beginner to post to the forum, it would be much worse if those 
answering the questions were condescending.  Instead, they treat every 
question more or less equally, and for that I applaud them.

Thank you for all of your hard work and patience.

Eric Abel
Ph.D. Student, M.I.T.


>From: "Axel Kohlmeyer" 
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] Answers and Questions
>Date: Thu, 31 Aug 2006 10:33:14 -0400
>
>On 8/31/06, Fernando A Reboredo  wrote:
>>Dear All,
>
>dear fernando,
>
>thanks for sharing your thoughts with us.
>
>>I feel compelled to write because I am always amazed by the degree of
>>patience that the developers of these ESPRESO package show towards the
>>questions in this mailing list. I also confess that I feel embarrassed to
>>ask my own questions since I know that I will be stealing research time of
>>colleagues.  I thank the developers for making this package available.
>
>you may be 'stealing' some research time, but you also have to realize
>that even trivial beginner's questions occasionally point out flaws in 
>either
>the implementation or the documentation. furthermore, even if you may
>not be the most qualified person to respond, you may still have encountered
>a similar problem, so you would actually be giving back some of the 
>'stolen'
>time by responding and reporting your own experiences. this is how 
>communities
>do work: if everybody contributes, everybody benefits.
>
>>However, there are two types of questions 1) the ones that refer to the
>>inner reason of the error messages (that I am not qualified to answer) 2)
>
>well, in my personal experience, trying to figure out what error messages
>in a code mean (by looking at the sources), has helped me a lot to 
>understand
>how program packages work and trying to figure out whether this is a
>legitimate problem, a bug in the code or just a flaw in the input file,
>is a good training to avoid problems for the next input you may need to
>write and may make you more qualified.
>
>>the ones that refer to a chapter of "Introduction to Solid State Theory" 
>>or
>>"Quantum Mechanics". Since I feel I am not better teacher that Aschoft or
>>Kohen I also remain quiet there.
>
>see above. even when you may not be the better teacher right now,
>responding to the best of your knowledge may actually _make_ you
>a better teacher. a lot of it is just a matter of practice. you can always
>start small and only provide answers to problems where you feel confident
>and refer to the literature for the rest.
>
>on top of that, a good way to contribute (and that applies to everybody)
>would be to collect frequently asked questions and their answers from the
>mailing list archives and integrate them into the quantum-espresso wiki
>pages. i've done something similar for a different project a couple of 
>years
>back and it was _extremely_ helpful in getting a better understanding,
>while at the same time the works was more that of an editor, i.e., you
>didn't have to be an expert, but just take the available answers and edit
>them into one more consistent text. this is somewhat time consuming,
>but given the large number of people in this forum, it should not be
>so much if this is shared amongst them. as i wrote before: everybody
>contributes, everybody benefits.
>
>>I interrupt my silence to suggest to askers to think whether a question is
>>type 1 or 2.
>
>part of the problem of a beginner in using tools like quantum espresso
>is, that you frequently cannot tell, where this problem originates from.
>many people answering here realize this fact (everybody has been through
>that in some way at some point in time) and are willing to give people
>some leeway at the beginning (there is no real gain from being rude
>over e-mail regardless) and only get increasingly irritated when people
>start taking advantage of that.
>
>ok. i guess this is enough 'preaching' for me for today. please everybody
>give this some thought and (hopefully) help us to make the QE project
>even better and even more fun than it is already right now.
>
>thanks for reading and ciao,
>   axel.
>>
>>
>>Thanks again for the hard work and patience.
>>
>>
>>
>>I am Fernando A. Reboredo ORNL (and I 

No subject

which is only exhibited by a substance in the presence
of an externally applied magnetic field.

Similar definition is done in Kittel's textbook.
Hopefully, now you can draw a conclusion.

Bests,
Eyvaz.

--- Lijun Zhang  wrote:

> Dear all,
>
>   I want to perform the phonon calculations of 
> ZnF2, which is diamagnetic.
>   Should I think of  spin polarization?
>
>   Best regards
>
>   Lijun Zhang
>   National Lab of Superhard Materials
> Jilin University
> Changchun,130012
> P.R.China
> Email: lijun_physics at yahoo.com.cn
> 
>   
> -
>  Mp3??-??   


__
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 

No subject

Gamma (0,0,0)
N (0, 1/2, 0)
X (0,0,1/2)
P (1/4,1/4,1/4)
Z (1/2,1/2,-1/2)

I don't recall getting any errors or strange results when choosing paths bet=
ween these points.  You should search for this thesis as a good reference fo=
r titania.

Luke
  - Original Message -=20
  From: lan haiping=20
  To: pw_forum at pwscf.org=20
  Sent: Monday, October 23, 2006 12:38 AM
  Subject: Re: [Pw_forum] question about bands calculation


  Dear Luke,
  thanks for your reply. my structure is anatase titania.
  Actually, i set the k-point paths according to high symmetry lines such as=
 \Gamma[0,0,0] to Z [0,0,0.5] , Z to Q[0,0.5,0.5]  etc.
  Is it right ?

  Regards,
  hai-ping

  =20
  On 10/22/06, lukethulin at netscape.net  wrote:=20
Hai-ping,

I don't think you're going about a band structure calculation correctly.=
  The scf calculation should only use automatic k-point selection of (4,4,4)=
 or something like that.  The following nscf calculation needs you to input=20=
k-paths along high symmetry lines that vary by crystal structure.  What form=
 of titania are you modeling, anatase, rutile?=20

Luke
  - Original Message -=20
  From: lan haiping=20
  To: pw_forum=20
  Sent: Saturday, October 21, 2006 2:31 PM
  Subject: [Pw_forum] question about bands calculation

  =20
  Hi!

i have a question about bands calculation .
   Just after finished a 'scf' calculation for tio2, i performed a serie=
s (about 5)  'nscf' calculations with  different k-grid paths. Except k-grid=
 path, all settings are the same for these series ' nscf '  calculation.  =20
  In some nscf-output,  the values of "Highest occupied level and lowest=
 unoccuped level"  are  found. But  these values are not found in the other=20=
nscf-output . I donot know what the reasons are related to . Morever, i also=
 came to a calculation failed with complains "Too many eigenvalues are not c=
onverged". =20

  Regards,
  hai-ping



--=_NextPart_000_0037_01C6F67B.A6EF51B0
Content-Type: text/html;
charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable








hai-ping,

From a 2003 thesis by Giovanni Cangiani, bu=
t=20
obviously there are other sources:

Gamma (0,0,0)
N (0, 1/2, 0)
X (0,0,1/2)
P (1/4,1/4,1/4)
Z (1/2,1/2,-1/2)

I don't recall getting any errors or strang=
e=20
results when choosing paths between these points. You should search fo=
r=20
this thesis as a good reference for titania.

Luke

  - Original Message - 
  mailto:lanhaiping at 
gmail.com">lan=20
  haiping 
  To: mailto:pw_forum at pwscf.org">pw_forum at pwscf.org 
  Sent: Monday, October 23, 2006 12:3=
8=20
  AM
  Subject: Re: [Pw_forum] question ab=
out=20
  bands calculation
  
  Dear Luke,
  thanks for your reply. my structure is anatase titania.
  Actually, i set the k-point paths according to high symmetry lines su=
ch=20
  as \Gamma[0,0,0] to Z [0,0,0.5] , Z to Q[0,0.5,0.5] etc.
  Is it right ?
  
  Regards,
  hai-ping
  On 10/22/06, 

No subject

the selfconsistent threshold (conv_thr=1.d-6 in the  namelist).
This is usually fine for total energy which is variational, but already 
for structural relaxation it is often reduced so as to get more accurate 
forces.

Phonon calculations are even more sensitive to the quality of 
self-consistency of your unperturbed system. Try to reduce conv_thr to 
1.d-8 in the scf (and nscf) steps and see if this improves things.

InN is a (wide band gap) semiconductor: there is no real need to use a 
metallic setup which, by the way, is incompatible with the calculation
of dielectric constant and effective charges, that you will probably need
to get correct phonons frequencies at gamma.
I would expect that 2 or 10 Chadi-Cohen points should be enough for this 
system (automatic grids 2 2 2 1 1 1 and 4 4 4 1 1 1, respectively).

hope this helps,

stefano

On Sun, 10 Dec 2006, e kb wrote:

> Dear Stefano , QE users,
>  Thank you for your interest,
>
>  Here are the scf, nscf and ph.x input files respectively, for X(0,0,1).
>  For X(0,1,1) the scf file is the same, in nscf input I just changed the 
> phonon namelist to (0.00 1.00 1.00) so not to make the mail longer and 
> unreadable, I am skipping it and just adding ph.X input for X(0,1,1).
>
>  I should note that this was a part of test calculations for the new pseudo 
> for Indium that I recently generated using the 'atomic' code. The cut off 
> energy that I used for these calculations (34 Ryd) is chosen to be enough to 
> represent correct lattice constants, but still the pseudo and the value of 
> cut off energy needs further examination. That is why I would not be 
> surprised to see any discrepiencies in the frequencies.  But again, I could 
> not understand the differences that occured for the same point.
>  With a verbose output I checked the phonon polarization vectors,
>  As far as I understand, the calculation is done for the same modes for the 
> two points.
>
>  I do not want to bother you with the whole output files,
>  if this is a very simple problem that an experienced/careful user can notice 
> from the inputs,
>  otherwise I can attach the output files.
>
>  Buona domenica,
>  Emine Kucukbenli
>  
>   
>calculation = 'scf'
>restart_mode='from_scratch',
>prefix='34_vib',
>tprnfor = .true.
>pseudo_dir = '$PSEUDO_DIR' ,
>etot_conv_thr = 1.0D-5
> /
> 
>ibrav=  2,
>  celldm(1)=9.59314
>nat=  2,
>ntyp= 2,
>ecutwfc =34.0,
>ecutrho =272.0,
>occupations = 'smearing'
>smearing = 'gaussian'
>degauss = 0.004,
> /
> 
>mixing_mode = 'plain'
>mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> In  114.818  In_us_2.upf
> N14.0067 N.pbe-van_ak.UPF
> ATOMIC_POSITIONS { crystal }
> In 0.000  0.000   0.0
> N  0.250  0.250   0.25000
> K_POINTS { automatic }
> 8 8 8 0 0 0
> 
>   
>calculation = 'phonon'
>restart_mode='from_scratch',
>prefix='34_vib',
>tprnfor = .true.
>pseudo_dir = '$PSEUDO_DIR' ,
>etot_conv_thr = 1.0D-5
> /
> 
>ibrav=  2,
>  celldm(1)=9.59314
>nat=  2,
>ntyp= 2,
>ecutwfc =34.0,
>ecutrho =272.0,
>occupations = 'smearing'
>smearing = 'gaussian'
>degauss = 0.004,
> /
> 
>mixing_mode = 'plain'
>mixing_beta = 0.7
> /
> 
>  xqq(1) = .00, xqq(2) = .00, xqq(3) = 1.00
> /
> ATOMIC_SPECIES
> In  114.818  In_us_2.upf
> N14.0067 N.pbe-van_ak.UPF
> ATOMIC_POSITIONS { crystal }
> In 0.000  0.000   0.0
> N  0.250  0.250   0.25000
> K_POINTS { automatic }
> 8 8 8 0 0 0
> -
>
> 
>  tr2_ph=1.0d-14,
>  amass(1)=114.818,
>  amass(2)=14.0067,
>  prefix='34_vib',
>  fildyn='34_vib.dyn',
> /
> 0.00 0.00 1.00
> 
>
>
>   
>  tr2_ph=1.0d-14,
>  amass(1)=114.818,
>  amass(2)=14.0067,
>  prefix='34_vib',
>  fildyn='34_vib.dyn',
> /
> 0.00 1.00 1.00
> --
>  X(0,0,1)
>   omega( 1) =   3.163928 [THz] = 105.537987 [cm-1]
> omega( 2) =   3.163928 [THz] = 105.537987 [cm-1]
> omega( 3) =   6.030058 [THz] = 201.142433 [cm-1]
> omega( 4) =  14.775784 [THz] = 492.870383 [cm-1]
> omega( 5) =  14.775784 [THz] = 492.870383 [cm-1]
> omega( 6) =  16.372030 [THz] = 546.115769 [cm-1]
> X(0,1,1)
>   omega( 1) =   2.153190 [THz] =  71.823161 [cm-1]
> omega( 2) =   2.153190 [THz] =  71.823161 [cm-1]
> omega( 3) =   6.239891 [THz] = 208.141736 [cm-1]
> omega( 4) =  14.879198 [THz] = 496.319913 [cm-1]
> omega( 5) =  14.879198 [THz] = 496.319913 [cm-1]
> omega( 6) =  16.354833 [THz] = 545.542147 [cm-1]
> --
>
>  Stefano Baroni  wrote:
>  Dear Emin, dear all: all my apologies!
>
>  Nicola was of course right, and I was WRONG! (011) IS indeed equivalent to 
> (001), because the 

No subject

the selfconsistent threshold (conv_thr=1.d-6 in the  namelist).
This is usually fine for total energy which is variational, but already 
for structural relaxation it is often reduced so as to get more accurate 
forces.

Phonon calculations are even more sensitive to the quality of 
self-consistency of your unperturbed system. Try to reduce conv_thr to 
1.d-8 in the scf (and nscf) steps and see if this improves things.

InN is a (wide band gap) semiconductor: there is no real need to use a 
metallic setup which, by the way, is incompatible with the calculation
of dielectric constant and effective charges, that you will probably need
to get correct phonons frequencies at gamma.
I would expect that 2 or 10 Chadi-Cohen points should be enough for this 
system (automatic grids 2 2 2 1 1 1 and 4 4 4 1 1 1, respectively).

hope this helps,

stefano

On Sun, 10 Dec 2006, e kb wrote:

> Dear Stefano , QE users,
> Thank you for your interest,
>
> Here are the scf, nscf and ph.x input files respectively, for X(0,0,1).
> For X(0,1,1) the scf file is the same, in nscf input I just changed the 
> phonon namelist to (0.00 1.00 1.00) so not to make the mail longer and 
> unreadable, I am skipping it and just adding ph.X input for X(0,1,1).
>
> I should note that this was a part of test calculations for the new pseudo 
> for Indium that I recently generated using the 'atomic' code. The cut off 
> energy that I used for these calculations (34 Ryd) is chosen to be enough to 
> represent correct lattice constants, but still the pseudo and the value of 
> cut off energy needs further examination. That is why I would not be 
> surprised to see any discrepiencies in the frequencies. But again, I could 
> not understand the differences that occured for the same point.
> With a verbose output I checked the phonon polarization vectors,
> As far as I understand, the calculation is done for the same modes for the 
> two points.
>
> I do not want to bother you with the whole output files,
> if this is a very simple problem that an experienced/careful user can notice 
> from the inputs,
> otherwise I can attach the output files.
>
> Buona domenica,
> Emine Kucukbenli
> 
> 
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='34_vib',
> tprnfor = .true.
> pseudo_dir = '$PSEUDO_DIR' ,
> etot_conv_thr = 1.0D-5
> /
> 
> ibrav= 2,
> celldm(1)=9.59314
> nat= 2,
> ntyp= 2,
> ecutwfc =34.0,
> ecutrho =272.0,
> occupations = 'smearing'
> smearing = 'gaussian'
> degauss = 0.004,
> /
> 
> mixing_mode = 'plain'
> mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> In 114.818 In_us_2.upf
> N 14.0067 N.pbe-van_ak.UPF
> ATOMIC_POSITIONS { crystal }
> In 0.000 0.000 0.0
> N 0.250 0.250 0.25000
> K_POINTS { automatic }
> 8 8 8 0 0 0
> 
> 
> calculation = 'phonon'
> restart_mode='from_scratch',
> prefix='34_vib',
> tprnfor = .true.
> pseudo_dir = '$PSEUDO_DIR' ,
> etot_conv_thr = 1.0D-5
> /
> 
> ibrav= 2,
> celldm(1)=9.59314
> nat= 2,
> ntyp= 2,
> ecutwfc =34.0,
> ecutrho =272.0,
> occupations = 'smearing'
> smearing = 'gaussian'
> degauss = 0.004,
> /
> 
> mixing_mode = 'plain'
> mixing_beta = 0.7
> /
> 
> xqq(1) = .00, xqq(2) = .00, xqq(3) = 1.00
> /
> ATOMIC_SPECIES
> In 114.818 In_us_2.upf
> N 14.0067 N.pbe-van_ak.UPF
> ATOMIC_POSITIONS { crystal }
> In 0.000 0.000 0.0
> N 0.250 0.250 0.25000
> K_POINTS { automatic }
> 8 8 8 0 0 0
> -
>
> 
> tr2_ph=1.0d-14,
> amass(1)=114.818,
> amass(2)=14.0067,
> prefix='34_vib',
> fildyn='34_vib.dyn',
> /
> 0.00 0.00 1.00
> 
>
>
> 
> tr2_ph=1.0d-14,
> amass(1)=114.818,
> amass(2)=14.0067,
> prefix='34_vib',
> fildyn='34_vib.dyn',
> /
> 0.00 1.00 1.00
> --
> X(0,0,1)
> omega( 1) = 3.163928 [THz] = 105.537987 [cm-1]
> omega( 2) = 3.163928 [THz] = 105.537987 [cm-1]
> omega( 3) = 6.030058 [THz] = 201.142433 [cm-1]
> omega( 4) = 14.775784 [THz] = 492.870383 [cm-1]
> omega( 5) = 14.775784 [THz] = 492.870383 [cm-1]
> omega( 6) = 16.372030 [THz] = 546.115769 [cm-1]
> X(0,1,1)
> omega( 1) = 2.153190 [THz] = 71.823161 [cm-1]
> omega( 2) = 2.153190 [THz] = 71.823161 [cm-1]
> omega( 3) = 6.239891 [THz] = 208.141736 [cm-1]
> omega( 4) = 14.879198 [THz] = 496.319913 [cm-1]
> omega( 5) = 14.879198 [THz] = 496.319913 [cm-1]
> omega( 6) = 16.354833 [THz] = 545.542147 [cm-1]
> --
>
> Stefano Baroni wrote:
> Dear Emin, dear all: all my apologies!
>
> Nicola was of course right, and I was WRONG! (011) IS indeed equivalent to 
> (001), because the latter is equivalent to (-1,0,0) and the difference 
> between (011) and (-100) is (111) which IS an FCC reciprocal-lattice vector. 
> The coordinates of the K point are (3/4,3/4,0). With reference to the figure 
> mentioned in the link below, K is the intersection among the planes 
> x+y+z=3/2, z=0, and x=y, hence the above coordinates.
>

No subject

fixed_magnetization(3)  REAL (default 0.d0)
   value of the total magnetization to be maintained fixed when
   constrained_magnetization='total'

Hopefully this is the one you need.
 
Bests,
Eyvaz.


Regards
Waheed
 
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No subject

save some data from the self-consistent calculations. Is this
data-saving flag equivalent to the previous way of computing the el-ph
coupling with a second very dense non self-consistent mesh? In the case
of not being equivalent, how small are the differences?

On another ground, are displaced Monkhorst-Pack grids compatible with
electron phonon calculations? I'd say no, since the displacement is grid
dependent, and this wouldn't assure that k+q falls in a point in fine k.
Any comments?

Thanks in advance,

Miguel


Miguel Mart=EDnez Canales
Dto. F=EDsica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog=EDa
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437



"If you're a mad scientist, you can use
GPLv2'd software for your evil plans to
take over the world"

Linus Torvalds

No subject

be included before -llapack for this application.  Which
is a little unusual.

# For IBM machines with essl: load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order

They have a macro called __ESSL below which probably
alters the calling convention for the calls in ESSL that
are different than LAPACK, so it would probably be bad
to put -llapack first in this case.


Also, to help with debugging, are you willing to send us a link to where
you obtained your
source code or the location of the tar file on iceberg?

Thank you,
**

Any comments would be helpful.

Thank you,
Vivek

No subject

be included before -llapack for this application.  Which
is a little unusual.

# For IBM machines with essl: load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order

They have a macro called __ESSL below which probably
alters the calling convention for the calls in ESSL that
are different than LAPACK, so it would probably be bad
to put -llapack first in this case.


Also, to help with debugging, are you willing to send us a link to where
you obtained your
source code or the location of the tar file on iceberg?

Thank you,
**

Any comments would be helpful.

Thank you,
Vivek

No subject

(swap space is on).

Has anyone had a similar problem?

Cheers,

Vivian

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Hi,I can successfully run all the examples provided with espresso using 
mpirun, however, when I attempt to run my own calculations the program crashes 
with a memory allocation failure. This occurs when real memory is 
exhausted. From examining top output, I can see that no 
virtual memory gets allocated (swap space is on).
Has anyone had a similar problem?Cheers,Vivian

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