[Pw_forum] Pw_forum Digest, Vol 36, Issue 63
Thaneshwor Kaloni
tkaloni at gmail.com
Wed Jun 23 05:32:13 CEST 2010
Dear All,
I am getting error like below, please help anyone.
Sincerely
T P Kaloni
S N B N C B S, Kolkata
Program PWSCF v.4.1.2 starts ...
Today is 23Jun2010 at 8:56:40
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
bravais-lattice index = 4
lattice parameter (a_0) = 4.9000 a.u.
unit-cell volume = 277.1327 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 65.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW TPSS TPSS (1476)
celldm(1)= 4.900000 celldm(2)= 0.000000 celldm(3)= 2.720000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 2.720000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.367647 )
PseudoPot. # 1 for C read from file C.tpss-mt.UPF
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1983 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
C 4.00 12.01070 C ( 1.00)
Starting magnetic structure
atomic species magnetization
C 0.700
24 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.5000000 0.2886751 0.0000000 )
number of k points= 48 gaussian broad. (Ry)= 0.0200 ngauss =
0
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0833333 0.1443376 0.0459559), wk = 0.0277778
k( 2) = ( 0.0833333 0.1443376 0.1378676), wk = 0.0277778
k( 3) = ( 0.0833333 0.3367877 0.0459559), wk = 0.0555556
k( 4) = ( 0.0833333 0.3367877 0.1378676), wk = 0.0555556
k( 5) = ( 0.0833333 0.5292377 0.0459559), wk = 0.0555556
k( 6) = ( 0.0833333 0.5292377 0.1378676), wk = 0.0555556
k( 7) = ( 0.0833333 -0.4330127 0.0459559), wk = 0.0555556
k( 8) = ( 0.0833333 -0.4330127 0.1378676), wk = 0.0555556
k( 9) = ( 0.0833333 -0.2405626 0.0459559), wk = 0.0555556
k( 10) = ( 0.0833333 -0.2405626 0.1378676), wk = 0.0555556
k( 11) = ( 0.0833333 -0.0481125 0.0459559), wk = 0.0277778
k( 12) = ( 0.0833333 -0.0481125 0.1378676), wk = 0.0277778
k( 13) = ( 0.2500000 0.4330127 0.0459559), wk = 0.0277778
k( 14) = ( 0.2500000 0.4330127 0.1378676), wk = 0.0277778
k( 15) = ( 0.2500000 0.6254628 0.0459559), wk = 0.0555556
k( 16) = ( 0.2500000 0.6254628 0.1378676), wk = 0.0555556
k( 17) = ( 0.2500000 -0.3367877 0.0459559), wk = 0.0555556
k( 18) = ( 0.2500000 -0.3367877 0.1378676), wk = 0.0555556
k( 19) = ( 0.2500000 -0.1443376 0.0459559), wk = 0.0277778
k( 20) = ( 0.2500000 -0.1443376 0.1378676), wk = 0.0277778
k( 21) = ( 0.4166667 0.7216878 0.0459559), wk = 0.0277778
k( 22) = ( 0.4166667 0.7216878 0.1378676), wk = 0.0277778
k( 23) = ( 0.4166667 -0.2405626 0.0459559), wk = 0.0277778
k( 24) = ( 0.4166667 -0.2405626 0.1378676), wk = 0.0277778
k( 25) = ( 0.0833333 0.1443376 0.0459559), wk = 0.0277778
k( 26) = ( 0.0833333 0.1443376 0.1378676), wk = 0.0277778
k( 27) = ( 0.0833333 0.3367877 0.0459559), wk = 0.0555556
k( 28) = ( 0.0833333 0.3367877 0.1378676), wk = 0.0555556
k( 29) = ( 0.0833333 0.5292377 0.0459559), wk = 0.0555556
k( 30) = ( 0.0833333 0.5292377 0.1378676), wk = 0.0555556
k( 31) = ( 0.0833333 -0.4330127 0.0459559), wk = 0.0555556
k( 32) = ( 0.0833333 -0.4330127 0.1378676), wk = 0.0555556
k( 33) = ( 0.0833333 -0.2405626 0.0459559), wk = 0.0555556
k( 34) = ( 0.0833333 -0.2405626 0.1378676), wk = 0.0555556
k( 35) = ( 0.0833333 -0.0481125 0.0459559), wk = 0.0277778
k( 36) = ( 0.0833333 -0.0481125 0.1378676), wk = 0.0277778
k( 37) = ( 0.2500000 0.4330127 0.0459559), wk = 0.0277778
k( 38) = ( 0.2500000 0.4330127 0.1378676), wk = 0.0277778
k( 39) = ( 0.2500000 0.6254628 0.0459559), wk = 0.0555556
k( 40) = ( 0.2500000 0.6254628 0.1378676), wk = 0.0555556
k( 41) = ( 0.2500000 -0.3367877 0.0459559), wk = 0.0555556
k( 42) = ( 0.2500000 -0.3367877 0.1378676), wk = 0.0555556
k( 43) = ( 0.2500000 -0.1443376 0.0459559), wk = 0.0277778
k( 44) = ( 0.2500000 -0.1443376 0.1378676), wk = 0.0277778
k( 45) = ( 0.4166667 0.7216878 0.0459559), wk = 0.0277778
k( 46) = ( 0.4166667 0.7216878 0.1378676), wk = 0.0277778
k( 47) = ( 0.4166667 -0.2405626 0.0459559), wk = 0.0277778
k( 48) = ( 0.4166667 -0.2405626 0.1378676), wk = 0.0277778
G cutoff = 182.4541 ( 24355 G-vectors) FFT grid: ( 30, 30, 75)
G cutoff = 158.1269 ( 19701 G-vectors) smooth grid: ( 25, 25, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.15 Mb ( 2467, 4)
NL pseudopotentials 0.08 Mb ( 2467, 2)
Each V/rho on FFT grid 2.06 Mb ( 67500, 2)
Each G-vector array 0.19 Mb ( 24355)
G-vector shells 0.01 Mb ( 1262)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.60 Mb ( 2467, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 2, 4)
Arrays for rho mixing 8.24 Mb ( 67500, 8)
Initial potential from superposition of free atoms
starting charge 7.99991, renormalised to 8.00000
Starting wfc are random
total cpu time spent up to now is 4.96 secs
per-process dynamical memory: 18.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 65.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.2
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from efermig : error # 1
internal error, cannot braket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
On Tue, Jun 22, 2010 at 8:16 PM, <pw_forum-request at pwscf.org> wrote:
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>
> Today's Topics:
>
> 1. pressure derivative of elastic constant (Bipul Rakshit)
> 2. Re: pressure derivative of elastic constant (Stefano Baroni)
> 3. LDA+U Ti (Iris Theophilou)
> 4. LDA+U Ti (Iris Theophilou)
> 5. Re: LDA+U Ti (Giuseppe Mattioli)
> 6. Re: carbon nanotube & copper chain (chengyu yang)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 22 Jun 2010 15:09:41 +0530
> From: Bipul Rakshit <bipulrr at gmail.com>
> Subject: [Pw_forum] pressure derivative of elastic constant
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <AANLkTikjDZ7WV3QvqKW0_Iojn8vbLe1tNjUM840GFMqi at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear PWSCF user,
> I want to calculate the pressure derivative of elastic constant for some of
> my cubic materials (ScP, ScN in NaCl phase). Please anybody tell me the
> procedure or refer any paper, where i get the method of calculating the
> pressure derivative of elastic constants (C11, C12, C44)
>
>
> regards
>
> --
> Bipul Rakshit
> Research Fellow,
> S N Bose Centre for Basic Sciences,
> Salt Lake,
> Kolkata 700 098
> India
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> ------------------------------
>
> Message: 2
> Date: Tue, 22 Jun 2010 13:02:31 +0200
> From: Stefano Baroni <baroni at sissa.it>
> Subject: Re: [Pw_forum] pressure derivative of elastic constant
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <164AB2EC-A8CE-48E9-9C04-F3ED5E211BB3 at sissa.it>
> Content-Type: text/plain; charset="iso-8859-1"
>
> 1) Calculate C11, C12, and C44 for different volumes
> 2) Calculate numerically their volume derivatives
> 3) Use the chain rule to express the pressure derivatives in terms of the
> volume derivatives
> hope this helps - Stefano B
>
> On Jun 22, 2010, at 11:39 AM, Bipul Rakshit wrote:
>
> > Dear PWSCF user,
> > I want to calculate the pressure derivative of elastic constant for some
> of my cubic materials (ScP, ScN in NaCl phase). Please anybody tell me the
> procedure or refer any paper, where i get the method of calculating the
> pressure derivative of elastic constants (C11, C12, C44)
> >
> >
> > regards
> >
> > --
> > Bipul Rakshit
> > Research Fellow,
> > S N Bose Centre for Basic Sciences,
> > Salt Lake,
> > Kolkata 700 098
> > India
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> ---
> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une morale de la
> pens?e - Jean Piaget
>
> Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
>
>
>
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> ------------------------------
>
> Message: 3
> Date: Tue, 22 Jun 2010 13:41:10 +0300
> From: "Iris Theophilou" <irida at ims.demokritos.gr>
> Subject: [Pw_forum] LDA+U Ti
> To: pw_forum at pwscf.org
> Message-ID: <201006221041.o5MAfAHJ005905 at mail.ims.demokritos.gr>
> Content-Type: text/plain; charset=iso-8859-1
>
> Dear users,
> I would like to perform a scf calulation for TiO2 with LDA+U and I get
> the following error message:
> psd = Ti
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from set_hubbard_l : error # 1
> pseudopotential not yet inserted
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
> I added to set_hubbard_l.f90 subroutine
> "CASE( 'Ti' )
> !
> hubbard_l = 2 "
>
> but nothing changed. Can anyone help me with this?
> Thank you in advance.
> Iris Theophilou
> PhD Student
> National Center for Scientific Research "Demokritos"
> Theoretical Physics of Multielectron and Magnetic Systems Group
> Athens,
> Greece
>
>
> ------------------------------
>
> Message: 4
> Date: Tue, 22 Jun 2010 13:42:14 +0300
> From: "Iris Theophilou" <irida at ims.demokritos.gr>
> Subject: [Pw_forum] LDA+U Ti
> To: pw_forum at pwscf.org
> Message-ID: <201006221042.o5MAgEn1006149 at mail.ims.demokritos.gr>
> Content-Type: text/plain; charset=iso-8859-1
>
> Dear users,
> I would like to perform a scf calulation for TiO2 with LDA+U and I get
> the following error message:
> psd = Ti
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from set_hubbard_l : error # 1
> pseudopotential not yet inserted
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
> I added to set_hubbard_l.f90 subroutine
> "CASE( 'Ti' )
> !
> hubbard_l = 2 "
>
> but nothing changed. Can anyone help me with this?
> Thank you in advance.
> Iris Theophilou
> PhD Student
> National Center for Scientific Research "Demokritos"
> Theoretical Physics of Multielectron and Magnetic Systems Group
> Athens,
> Greece
>
>
> ------------------------------
>
> Message: 5
> Date: Tue, 22 Jun 2010 13:28:38 +0200
> From: Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it>
> Subject: Re: [Pw_forum] LDA+U Ti
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <201006221328.38584.giuseppe.mattioli at mlib.ism.cnr.it>
> Content-Type: text/plain; charset="iso-8859-1"
>
> You must insert by hand the 'Ti' label in two files:
>
> yourespresso/PW/tabd.f90
> yourespresso/PW/set_hubbard_l.f90
>
> and recompile the code
>
> Giuseppe
>
> On Tuesday 22 June 2010 12:42:14 Iris Theophilou wrote:
> > Dear users,
> > I would like to perform a scf calulation for TiO2 with LDA+U and I get
> > the following error message:
> > psd = Ti
> >
> >
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >%%% from set_hubbard_l : error # 1
> > pseudopotential not yet inserted
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >%%%
> >
> > stopping ...
> > I added to set_hubbard_l.f90 subroutine
> > "CASE( 'Ti' )
> > !
> > hubbard_l = 2 "
> >
> > but nothing changed. Can anyone help me with this?
> > Thank you in advance.
> > Iris Theophilou
> > PhD Student
> > National Center for Scientific Research "Demokritos"
> > Theoretical Physics of Multielectron and Magnetic Systems Group
> > Athens,
> > Greece
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> --
> ********************************************************
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> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> ********************************************************
>
> ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ?
> ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ?
> ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ?
> ? ?I 00016 - Monterotondo Stazione (RM) ? ? ? ? ?
> ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ?
> ? ?E-mail: <giuseppe.mattioli at ism.cnr.it>
>
>
> ------------------------------
>
> Message: 6
> Date: Tue, 22 Jun 2010 10:30:59 -0400
> From: chengyu yang <chengyu.young at gmail.com>
> Subject: Re: [Pw_forum] carbon nanotube & copper chain
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <AANLkTilAcDIcuGaXExEIZCn17H5UAOs4jrflbqjLPr6F at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Well, Dear Mighfar,
> What I am talking about is the new script, there are only one Cu
> atom in it, while the only one didn't show up under scf.in file.
> Thanks all the same.
>
>
>
> 2010/6/22 Mighfar Imam <mighfar at jncasr.ac.in>
>
> > Dear Chengyu,
> > your Cu atom is quite showing up in xcrysden! It
> > is a Cu chain along the axis of your cnt.
> >
> >
> >
> >
> > > Dear Professor and everyone,
> > > I have successfully run the scf
> > > calculation for a (6,6) cnt, and get
> > > converged. Thanks for all your advice. Now my
> > > boss want me to add a copper
> > > atom in it, and do more calculations. I added
> > > one, but the copper atom
> > > cannot show in xcrysden, although again show in
> > > .xyz files. I don't know
> > > what the problem is , and I don't know if my
> > > script is right for a cnt+
> > > copper calculation, may anyone have a look at
> > > it?At least I need to find the
> > > copper atom out first.
> > >
> > > &CONTROL
> > > calculation = 'scf' ,
> > > restart_mode = 'from_scratch' ,
> > > prefix = 'cnt' ,
> > > /
> > > &SYSTEM
> > > ibrav = 6,
> > > celldm(1) =
> > > 21.764541128,celldm(3)=0.213765379
> > > nat = 25,
> > > ntyp = 2,
> > > ecutwfc = 75 ,
> > > /
> > > &ELECTRONS
> > > conv_thr = 1.0d-8 ,
> > > mixing_beta = 0.7 ,
> > > /
> > > ATOMIC_SPECIES
> > > C 12.01100 C.pz-vbc.UPF
> > > Cu 63.55 Cu.pz-d-rrkjus.UPF
> > >
> > > ATOMIC_POSITIONS angstrom
> > > C 4.085165 -0.000000 -1.231010
> > > C 3.838021 1.399343 -1.231010
> > > C 3.537856 2.042582 0.000000
> > > C 2.624152 3.130877 0.000000
> > > C 2.042582 3.537856 -1.231010
> > > C 0.707144 4.023496 -1.231010
> > > C 0.000000 4.085165 0.000000
> > > C -1.399343 3.838021 0.000000
> > > C -2.042582 3.537856 -1.231010
> > > C -3.130877 2.624152 -1.231010
> > > C -3.537856 2.042582 0.000000
> > > C -4.023496 0.707144 0.000000
> > > C -4.085165 0.000000 -1.231010
> > > C -3.838021 -1.399343 -1.231010
> > > C -3.537856 -2.042582 0.000000
> > > C -2.624152 -3.130877 0.000000
> > > C -2.042582 -3.537856 -1.231010
> > > C -0.707144 -4.023496 -1.231010
> > > C -0.000000 -4.085165 0.000000
> > > C 1.399343 -3.838021 0.000000
> > > C 2.042582 -3.537856 -1.231010
> > > C 3.130877 -2.624152 -1.231010
> > > C 3.537856 -2.042582 0.000000
> > > C 4.023496 -0.707144 0.000000
> > > Cu 0 0 0
> > >
> > > K_POINTS automatic
> > > 1 1 5 0 0 0
> > >
> > >
> > > Best regards.
> > >
> > > Sincerely,
> > > Chengyu Yang
> > > _______________________________________________
> > > 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
> >
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>
> End of Pw_forum Digest, Vol 36, Issue 63
> ****************************************
>
--
###################################
******************************************
Thaneshwor Prashad Kaloni
TWAS-BOSE FELLOW /JRF
S N Bose national Centre for Basic Sciences
Kolkata 700098,
INDIA
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