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Raghuvir R. S. Pissurlenkar
raghuvir at bcpindia.org
Mon Mar 4 04:43:38 CET 2013
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Today's Topics:
1. Re: Changing nr3 (Bramha Pandey)
2. Re: Changing nr3 (Paolo Giannozzi)
3. Re: Changing nr3 (Lorenzo Paulatto)
4. Phonon DOS problem (Jiayi Yan)
5. a band-gap problem (Marzieh Salimi)
6. wave function in r mesh and cube format (nazari at iasbs.ac.ir)
----------------------------------------------------------------------
Message: 1
Date: Sat, 2 Mar 2013 17:45:48 +0530
From: Bramha Pandey <pandey.bramha at gmail.com>
Subject: Re: [Pw_forum] Changing nr3
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<CAC2dNGHOP=0Zv9+=WKuq+DqNe=63mwe4xLUM=EtS-XU--ivL6w at mail.gmail.com>
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On Sat, Mar 2, 2013 at 4:01 PM, Varadharajan Srinivasan <
varadharajan.srinivasan at gmail.com> wrote:
> For instance, if I try the following input file :
> &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='si',
> pseudo_dir = '/home/vardha/pseud',
> outdir='/home/vardha/scr/'
> nstep = 2000,
> tprnfor=.true.
> tstress=.true.
> etot_conv_thr = 1.0d-8,
> forc_conv_thr = 1.0d-4
> dt = 60.0
> /
> &system
> ibrav= 2, celldm(1) = 10.35, nat= 2, ntyp= 1,
> ecutwfc= 20.0,
> ecutrho=80.0,
> nr3 = 28
>
nr1, nr2 and nr3 are a three-dimensional FFT mesh and used all at a time.
if you are not much interested in nr1 and nr2 put its default as 24 24 and
set nr3=28.
i.e
nr1=24, nr2=24, nr3=28 ,
> ! occupations='smearing', smearing='marzari-vanderbilt',degauss=0.03
> /
> &electrons
> diagonalization='david'
> mixing_mode = 'plain'
> mixing_beta = 0.7
> conv_thr = 1.0d-10
> electron_maxstep = 300
> /
> ATOMIC_SPECIES
> Si 1.0 Si.pbe-NC_YK.UPF
> ATOMIC_POSITIONS {crystal}
> Si 0.000000000 0.000000000 0.0
> Si 0.250000000 0.250000000 0.25
> K_POINTS {AUTOMATIC}
> 6 6 6 1 1 1
>
>
>
> I get the following in the output (24 instead of the 28 that I ask
> for)
>
> Dense grid: 3383 G-vectors FFT dimensions: ( 24, 24, 24)
>
> Largest allocated arrays est. size (Mb) dimensions
> Kohn-Sham Wavefunctions 0.03 Mb ( 429, 4)
> NL pseudopotentials 0.05 Mb ( 429, 8)
> Each V/rho on FFT grid 0.21 Mb ( 13824)
> Each G-vector array 0.03 Mb ( 3383)
> G-vector shells 0.00 Mb ( 75)
> Largest temporary arrays est. size (Mb) dimensions
> Auxiliary wavefunctions 0.10 Mb ( 429, 16)
> Each subspace H/S matrix 0.00 Mb ( 16, 16)
> Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
> Arrays for rho mixing 1.69 Mb ( 13824, 8)
>
>
> Thanks and best regards,
> Vardha.
>
>
>
> On Fri, Mar 1, 2013 at 9:17 PM, Paolo Giannozzi
> <giannozz at democritos.it>wrote:
>
>> On Fri, 2013-03-01 at 20:18 +0530, Varadharajan Srinivasan wrote:
>> > I am unable to set a value for the FFT grid parameter value nr3 in my
>> > calculations. I am using espresso-5.0.3 (5.0.2 with the patch). The
>> > code seems to ignore my settings given in the input file (in the
>> > &system) section.
>>
>> please provide an example. The simple test I just tried works
>>
>> P.
>> --
>> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
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>>
>
>
> _______________________________________________
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--
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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Message: 2
Date: Sat, 2 Mar 2013 12:42:32 +0100
From: Paolo Giannozzi <giannozz at democritos.it>
Subject: Re: [Pw_forum] Changing nr3
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <201303021242.32583.giannozz at democritos.it>
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On Saturday 02 March 2013 11:31, Varadharajan Srinivasan wrote:
> For instance, if I try the following input file :
> [...] &system
> ibrav= 2, celldm(1) = 10.35, nat= 2, ntyp= 1,
> ecutwfc= 20.0,
> ecutrho=80.0,
> nr3 = 28 [...]
> I get the following in the output (24 instead of the 28 that I ask
> for)
>
> Dense grid: 3383 G-vectors FFT dimensions: ( 24, 24, 24)
you have to set all three FFT dimensions, not just one.
See Modules/griddim.f90, subroutine realspace_grids_init.
By the way, in your case the system has three crystal axis
of the same length. You shouldn't set them to different FFT
dimensions. While the main code should still work, there
will be at least some cases in which symmetrization will not
work if the FFT grid breaks the symmetry of the crystal.
P.
---
Paolo Giannozzi, IOM-Democritos and DCFA, Univ. Udine
------------------------------
Message: 3
Date: Sat, 2 Mar 2013 14:08:53 +0100
From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
Subject: Re: [Pw_forum] Changing nr3
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<CAG+GtJfXpTo_1gHYdpcd-fmZ2eaGcN7SdFd_gk=fq3tBkzXfpA at mail.gmail.com>
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You must set all the three dimensions: nr1, nr2 and nr3 for your
setting to be taken in account. In the most recent versions of the
code there is a warning in the output if you specify only one of the
dimensions, I'll add a comment in the manual too.
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
------------------------------
Message: 4
Date: Sat, 2 Mar 2013 20:10:45 -0600
From: Jiayi Yan <jiayi.yan05 at gmail.com>
Subject: [Pw_forum] Phonon DOS problem
To: pw_forum at pwscf.org
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<CALsg_2UHuHDBfnH-r96+9CkcprG3xtTTcRBBwwFVhtCJp5OQTA at mail.gmail.com>
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Dear all,
I was calculating the phonon DOS of a 4-atom triclinic cell. I got the
force constant file (nb222.fc) from q2r.x, as attached. But when I was
trying to use matdyn.x to get phonon DOS, an error message showed up:
forrtl: severe (64): input conversion error, unit 1, file (...my
filepath...)/nb222.fc
This didn't happen for my 1-atom BCC cell calculations. Does this problem
have to do with number of atoms or cell shape? Your ideas are appreciated.
Thank you.
Sincerely,
Jiayi Yan
--
Jiayi Yan
Graduate student, Dept. of Materials Science & Engineering
Northwestern University
2220 Campus Dr, Cook Hall 2032
Evanston, Illinois 60208-3108, U.S.A
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Message: 5
Date: Sun, 3 Mar 2013 07:01:23 +0000 (GMT)
From: Marzieh Salimi <salimimarzieh at yahoo.com>
Subject: [Pw_forum] a band-gap problem
To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
Message-ID:
<1362294083.6877.YahooMailNeo at web171903.mail.ir2.yahoo.com>
Content-Type: text/plain; charset="utf-8"
Hello
I am investigating structural and electronic properties of AgSbTe2.
AgSbTe2 is a narrow-gap semiconductor. But LDA calculations show that it is
a semimetal and there is no gap in band structure. So that, I used LDA+u
calculation but the band-gap problem was not solved and again there was no
band gap.
In a paper, the problem was corrected by sx-LDA.
Can I use sx-LDA by quantum espresso? And if not, how can I correct band gap
problem using quantum espresso?
thank you
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Message: 6
Date: Sun, 3 Mar 2013 12:12:34 +0330
From: nazari at iasbs.ac.ir
Subject: [Pw_forum] wave function in r mesh and cube format
To: "PWSCF Forum" <pw_forum at pwscf.org>
Message-ID:
<85df279d43b0fb4b83a1076f160a21c5.squirrel at mail.iasbs.ac.ir>
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Dear All,
?I nead wave function in r mesh and cube
format.?Where can I start for obtaining it?
?Regards
Fariba Nazari
IASBS
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