Dear All, <br>I am getting error like below, please help anyone.<br>Sincerely<br>T P Kaloni<br>S N B N C B S, Kolkata<br> Program PWSCF v.4.1.2 starts ...<br> Today is 23Jun2010 at 8:56:40 <br><br> For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW<br>
<br> Current dimensions of program pwscf are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br>
Waiting for input...<br><br><br> bravais-lattice index = 4<br> lattice parameter (a_0) = 4.9000 a.u.<br> unit-cell volume = 277.1327 (a.u.)^3<br> number of atoms/cell = 2<br>
number of atomic types = 1<br> number of electrons = 8.00<br> number of Kohn-Sham states= 4<br> kinetic-energy cutoff = 65.0000 Ry<br> charge density cutoff = 300.0000 Ry<br>
convergence threshold = 1.0E-09<br> mixing beta = 0.7000<br> number of iterations used = 8 plain mixing<br> Exchange-correlation = SLA PW TPSS TPSS (1476)<br>
<br> celldm(1)= 4.900000 celldm(2)= 0.000000 celldm(3)= 2.720000<br> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br><br> crystal axes: (cart. coord. in units of a_0)<br> a(1) = ( 1.000000 0.000000 0.000000 ) <br>
a(2) = ( -0.500000 0.866025 0.000000 ) <br> a(3) = ( 0.000000 0.000000 2.720000 ) <br><br> reciprocal axes: (cart. coord. in units 2 pi/a_0)<br> b(1) = ( 1.000000 0.577350 0.000000 ) <br>
b(2) = ( 0.000000 1.154701 0.000000 ) <br> b(3) = ( 0.000000 0.000000 0.367647 ) <br><br><br> PseudoPot. # 1 for C read from file C.tpss-mt.UPF<br> Pseudo is Norm-conserving, Zval = 4.0<br>
Generated by new atomic code, or converted to UPF format<br> Using radial grid of 1983 points, 1 beta functions with: <br> l(1) = 0<br><br> atomic species valence mass pseudopotential<br>
C 4.00 12.01070 C ( 1.00)<br><br> Starting magnetic structure <br> atomic species magnetization<br> C 0.700<br><br> 24 Sym.Ops. (with inversion)<br><br><br> Cartesian axes<br>
<br> site n. atom positions (a_0 units)<br> 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )<br> 2 C tau( 2) = ( 0.5000000 0.2886751 0.0000000 )<br>
<br> number of k points= 48 gaussian broad. (Ry)= 0.0200 ngauss = 0<br> cart. coord. in units 2pi/a_0<br> k( 1) = ( 0.0833333 0.1443376 0.0459559), wk = 0.0277778<br> k( 2) = ( 0.0833333 0.1443376 0.1378676), wk = 0.0277778<br>
k( 3) = ( 0.0833333 0.3367877 0.0459559), wk = 0.0555556<br> k( 4) = ( 0.0833333 0.3367877 0.1378676), wk = 0.0555556<br> k( 5) = ( 0.0833333 0.5292377 0.0459559), wk = 0.0555556<br>
k( 6) = ( 0.0833333 0.5292377 0.1378676), wk = 0.0555556<br> k( 7) = ( 0.0833333 -0.4330127 0.0459559), wk = 0.0555556<br> k( 8) = ( 0.0833333 -0.4330127 0.1378676), wk = 0.0555556<br>
k( 9) = ( 0.0833333 -0.2405626 0.0459559), wk = 0.0555556<br> k( 10) = ( 0.0833333 -0.2405626 0.1378676), wk = 0.0555556<br> k( 11) = ( 0.0833333 -0.0481125 0.0459559), wk = 0.0277778<br>
k( 12) = ( 0.0833333 -0.0481125 0.1378676), wk = 0.0277778<br> k( 13) = ( 0.2500000 0.4330127 0.0459559), wk = 0.0277778<br> k( 14) = ( 0.2500000 0.4330127 0.1378676), wk = 0.0277778<br>
k( 15) = ( 0.2500000 0.6254628 0.0459559), wk = 0.0555556<br> k( 16) = ( 0.2500000 0.6254628 0.1378676), wk = 0.0555556<br> k( 17) = ( 0.2500000 -0.3367877 0.0459559), wk = 0.0555556<br>
k( 18) = ( 0.2500000 -0.3367877 0.1378676), wk = 0.0555556<br> k( 19) = ( 0.2500000 -0.1443376 0.0459559), wk = 0.0277778<br> k( 20) = ( 0.2500000 -0.1443376 0.1378676), wk = 0.0277778<br>
k( 21) = ( 0.4166667 0.7216878 0.0459559), wk = 0.0277778<br> k( 22) = ( 0.4166667 0.7216878 0.1378676), wk = 0.0277778<br> k( 23) = ( 0.4166667 -0.2405626 0.0459559), wk = 0.0277778<br>
k( 24) = ( 0.4166667 -0.2405626 0.1378676), wk = 0.0277778<br> k( 25) = ( 0.0833333 0.1443376 0.0459559), wk = 0.0277778<br> k( 26) = ( 0.0833333 0.1443376 0.1378676), wk = 0.0277778<br>
k( 27) = ( 0.0833333 0.3367877 0.0459559), wk = 0.0555556<br> k( 28) = ( 0.0833333 0.3367877 0.1378676), wk = 0.0555556<br> k( 29) = ( 0.0833333 0.5292377 0.0459559), wk = 0.0555556<br>
k( 30) = ( 0.0833333 0.5292377 0.1378676), wk = 0.0555556<br> k( 31) = ( 0.0833333 -0.4330127 0.0459559), wk = 0.0555556<br> k( 32) = ( 0.0833333 -0.4330127 0.1378676), wk = 0.0555556<br>
k( 33) = ( 0.0833333 -0.2405626 0.0459559), wk = 0.0555556<br> k( 34) = ( 0.0833333 -0.2405626 0.1378676), wk = 0.0555556<br> k( 35) = ( 0.0833333 -0.0481125 0.0459559), wk = 0.0277778<br>
k( 36) = ( 0.0833333 -0.0481125 0.1378676), wk = 0.0277778<br> k( 37) = ( 0.2500000 0.4330127 0.0459559), wk = 0.0277778<br> k( 38) = ( 0.2500000 0.4330127 0.1378676), wk = 0.0277778<br>
k( 39) = ( 0.2500000 0.6254628 0.0459559), wk = 0.0555556<br> k( 40) = ( 0.2500000 0.6254628 0.1378676), wk = 0.0555556<br> k( 41) = ( 0.2500000 -0.3367877 0.0459559), wk = 0.0555556<br>
k( 42) = ( 0.2500000 -0.3367877 0.1378676), wk = 0.0555556<br> k( 43) = ( 0.2500000 -0.1443376 0.0459559), wk = 0.0277778<br> k( 44) = ( 0.2500000 -0.1443376 0.1378676), wk = 0.0277778<br>
k( 45) = ( 0.4166667 0.7216878 0.0459559), wk = 0.0277778<br> k( 46) = ( 0.4166667 0.7216878 0.1378676), wk = 0.0277778<br> k( 47) = ( 0.4166667 -0.2405626 0.0459559), wk = 0.0277778<br>
k( 48) = ( 0.4166667 -0.2405626 0.1378676), wk = 0.0277778<br><br> G cutoff = 182.4541 ( 24355 G-vectors) FFT grid: ( 30, 30, 75)<br> G cutoff = 158.1269 ( 19701 G-vectors) smooth grid: ( 25, 25, 72)<br>
<br> Largest allocated arrays est. size (Mb) dimensions<br> Kohn-Sham Wavefunctions 0.15 Mb ( 2467, 4)<br> NL pseudopotentials 0.08 Mb ( 2467, 2)<br> Each V/rho on FFT grid 2.06 Mb ( 67500, 2)<br>
Each G-vector array 0.19 Mb ( 24355)<br> G-vector shells 0.01 Mb ( 1262)<br> Largest temporary arrays est. size (Mb) dimensions<br> Auxiliary wavefunctions 0.60 Mb ( 2467, 16)<br>
Each subspace H/S matrix 0.00 Mb ( 16, 16)<br> Each <psi_i|beta_j> matrix 0.00 Mb ( 2, 4)<br> Arrays for rho mixing 8.24 Mb ( 67500, 8)<br><br> Initial potential from superposition of free atoms<br>
<br> starting charge 7.99991, renormalised to 8.00000<br> Starting wfc are random<br><br> total cpu time spent up to now is 4.96 secs<br><br> per-process dynamical memory: 18.2 Mb<br><br> Self-consistent Calculation<br>
<br> iteration # 1 ecut= 65.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 8.2<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from efermig : error # 1<br> internal error, cannot braket Ef<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br><br><br><br><br><div class="gmail_quote">
On Tue, Jun 22, 2010 at 8:16 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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Today's Topics:<br>
<br>
1. pressure derivative of elastic constant (Bipul Rakshit)<br>
2. Re: pressure derivative of elastic constant (Stefano Baroni)<br>
3. LDA+U Ti (Iris Theophilou)<br>
4. LDA+U Ti (Iris Theophilou)<br>
5. Re: LDA+U Ti (Giuseppe Mattioli)<br>
6. Re: carbon nanotube & copper chain (chengyu yang)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Tue, 22 Jun 2010 15:09:41 +0530<br>
From: Bipul Rakshit <<a href="mailto:bipulrr@gmail.com">bipulrr@gmail.com</a>><br>
Subject: [Pw_forum] pressure derivative of elastic constant<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:AANLkTikjDZ7WV3QvqKW0_Iojn8vbLe1tNjUM840GFMqi@mail.gmail.com">AANLkTikjDZ7WV3QvqKW0_Iojn8vbLe1tNjUM840GFMqi@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear PWSCF user,<br>
I want to calculate the pressure derivative of elastic constant for some of<br>
my cubic materials (ScP, ScN in NaCl phase). Please anybody tell me the<br>
procedure or refer any paper, where i get the method of calculating the<br>
pressure derivative of elastic constants (C11, C12, C44)<br>
<br>
<br>
regards<br>
<br>
--<br>
Bipul Rakshit<br>
Research Fellow,<br>
S N Bose Centre for Basic Sciences,<br>
Salt Lake,<br>
Kolkata 700 098<br>
India<br>
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<br>
Message: 2<br>
Date: Tue, 22 Jun 2010 13:02:31 +0200<br>
From: Stefano Baroni <<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>><br>
Subject: Re: [Pw_forum] pressure derivative of elastic constant<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:164AB2EC-A8CE-48E9-9C04-F3ED5E211BB3@sissa.it">164AB2EC-A8CE-48E9-9C04-F3ED5E211BB3@sissa.it</a>><br>
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<br>
1) Calculate C11, C12, and C44 for different volumes<br>
2) Calculate numerically their volume derivatives<br>
3) Use the chain rule to express the pressure derivatives in terms of the volume derivatives<br>
hope this helps - Stefano B<br>
<br>
On Jun 22, 2010, at 11:39 AM, Bipul Rakshit wrote:<br>
<br>
> Dear PWSCF user,<br>
> 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)<br>
><br>
><br>
> regards<br>
><br>
> --<br>
> Bipul Rakshit<br>
> Research Fellow,<br>
> S N Bose Centre for Basic Sciences,<br>
> Salt Lake,<br>
> Kolkata 700 098<br>
> India<br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br>
---<br>
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste<br>
<a href="http://stefano.baroni.me" target="_blank">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)<br>
<br>
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Message: 3<br>
Date: Tue, 22 Jun 2010 13:41:10 +0300<br>
From: "Iris Theophilou" <<a href="mailto:irida@ims.demokritos.gr">irida@ims.demokritos.gr</a>><br>
Subject: [Pw_forum] LDA+U Ti<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:201006221041.o5MAfAHJ005905@mail.ims.demokritos.gr">201006221041.o5MAfAHJ005905@mail.ims.demokritos.gr</a>><br>
Content-Type: text/plain; charset=iso-8859-1<br>
<br>
Dear users,<br>
I would like to perform a scf calulation for TiO2 with LDA+U and I get<br>
the following error message:<br>
psd = Ti<br>
<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from set_hubbard_l : error # 1<br>
pseudopotential not yet inserted<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
I added to set_hubbard_l.f90 subroutine<br>
"CASE( 'Ti' )<br>
!<br>
hubbard_l = 2 "<br>
<br>
but nothing changed. Can anyone help me with this?<br>
Thank you in advance.<br>
Iris Theophilou<br>
PhD Student<br>
National Center for Scientific Research "Demokritos"<br>
Theoretical Physics of Multielectron and Magnetic Systems Group<br>
Athens,<br>
Greece<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Tue, 22 Jun 2010 13:42:14 +0300<br>
From: "Iris Theophilou" <<a href="mailto:irida@ims.demokritos.gr">irida@ims.demokritos.gr</a>><br>
Subject: [Pw_forum] LDA+U Ti<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:201006221042.o5MAgEn1006149@mail.ims.demokritos.gr">201006221042.o5MAgEn1006149@mail.ims.demokritos.gr</a>><br>
Content-Type: text/plain; charset=iso-8859-1<br>
<br>
Dear users,<br>
I would like to perform a scf calulation for TiO2 with LDA+U and I get<br>
the following error message:<br>
psd = Ti<br>
<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from set_hubbard_l : error # 1<br>
pseudopotential not yet inserted<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
I added to set_hubbard_l.f90 subroutine<br>
"CASE( 'Ti' )<br>
!<br>
hubbard_l = 2 "<br>
<br>
but nothing changed. Can anyone help me with this?<br>
Thank you in advance.<br>
Iris Theophilou<br>
PhD Student<br>
National Center for Scientific Research "Demokritos"<br>
Theoretical Physics of Multielectron and Magnetic Systems Group<br>
Athens,<br>
Greece<br>
<br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Tue, 22 Jun 2010 13:28:38 +0200<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</a>><br>
Subject: Re: [Pw_forum] LDA+U Ti<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:201006221328.38584.giuseppe.mattioli@mlib.ism.cnr.it">201006221328.38584.giuseppe.mattioli@mlib.ism.cnr.it</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
You must insert by hand the 'Ti' label in two files:<br>
<br>
yourespresso/PW/tabd.f90<br>
yourespresso/PW/set_hubbard_l.f90<br>
<br>
and recompile the code<br>
<br>
Giuseppe<br>
<br>
On Tuesday 22 June 2010 12:42:14 Iris Theophilou wrote:<br>
> Dear users,<br>
> I would like to perform a scf calulation for TiO2 with LDA+U and I get<br>
> the following error message:<br>
> psd = Ti<br>
><br>
><br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>%%% from set_hubbard_l : error # 1<br>
> pseudopotential not yet inserted<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>%%%<br>
><br>
> stopping ...<br>
> I added to set_hubbard_l.f90 subroutine<br>
> "CASE( 'Ti' )<br>
> !<br>
> hubbard_l = 2 "<br>
><br>
> but nothing changed. Can anyone help me with this?<br>
> Thank you in advance.<br>
> Iris Theophilou<br>
> PhD Student<br>
> National Center for Scientific Research "Demokritos"<br>
> Theoretical Physics of Multielectron and Magnetic Systems Group<br>
> Athens,<br>
> Greece<br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br>
<br>
<br>
--<br>
********************************************************<br>
- Article premier - Les hommes naissent et demeurent<br>
libres et ?gaux en droits. Les distinctions sociales<br>
ne peuvent ?tre fond?es que sur l'utilit? commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et<br>
imprescriptibles de l'homme. Ces droits sont la libert?,<br>
la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>
********************************************************<br>
<br>
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? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ?<br>
? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ?<br>
? ?I 00016 - Monterotondo Stazione (RM) ? ? ? ? ?<br>
? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ?<br>
? ?E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Tue, 22 Jun 2010 10:30:59 -0400<br>
From: chengyu yang <<a href="mailto:chengyu.young@gmail.com">chengyu.young@gmail.com</a>><br>
Subject: Re: [Pw_forum] carbon nanotube & copper chain<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:AANLkTilAcDIcuGaXExEIZCn17H5UAOs4jrflbqjLPr6F@mail.gmail.com">AANLkTilAcDIcuGaXExEIZCn17H5UAOs4jrflbqjLPr6F@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Well, Dear Mighfar,<br>
What I am talking about is the new script, there are only one Cu<br>
atom in it, while the only one didn't show up under <a href="http://scf.in" target="_blank">scf.in</a> file.<br>
Thanks all the same.<br>
<br>
<br>
<br>
2010/6/22 Mighfar Imam <<a href="mailto:mighfar@jncasr.ac.in">mighfar@jncasr.ac.in</a>><br>
<br>
> Dear Chengyu,<br>
> your Cu atom is quite showing up in xcrysden! It<br>
> is a Cu chain along the axis of your cnt.<br>
><br>
><br>
><br>
><br>
> > Dear Professor and everyone,<br>
> > I have successfully run the scf<br>
> > calculation for a (6,6) cnt, and get<br>
> > converged. Thanks for all your advice. Now my<br>
> > boss want me to add a copper<br>
> > atom in it, and do more calculations. I added<br>
> > one, but the copper atom<br>
> > cannot show in xcrysden, although again show in<br>
> > .xyz files. I don't know<br>
> > what the problem is , and I don't know if my<br>
> > script is right for a cnt+<br>
> > copper calculation, may anyone have a look at<br>
> > it?At least I need to find the<br>
> > copper atom out first.<br>
> ><br>
> > &CONTROL<br>
> > calculation = 'scf' ,<br>
> > restart_mode = 'from_scratch' ,<br>
> > prefix = 'cnt' ,<br>
> > /<br>
> > &SYSTEM<br>
> > ibrav = 6,<br>
> > celldm(1) =<br>
> > 21.764541128,celldm(3)=0.213765379<br>
> > nat = 25,<br>
> > ntyp = 2,<br>
> > ecutwfc = 75 ,<br>
> > /<br>
> > &ELECTRONS<br>
> > conv_thr = 1.0d-8 ,<br>
> > mixing_beta = 0.7 ,<br>
> > /<br>
> > ATOMIC_SPECIES<br>
> > C 12.01100 C.pz-vbc.UPF<br>
> > Cu 63.55 Cu.pz-d-rrkjus.UPF<br>
> ><br>
> > ATOMIC_POSITIONS angstrom<br>
> > C 4.085165 -0.000000 -1.231010<br>
> > C 3.838021 1.399343 -1.231010<br>
> > C 3.537856 2.042582 0.000000<br>
> > C 2.624152 3.130877 0.000000<br>
> > C 2.042582 3.537856 -1.231010<br>
> > C 0.707144 4.023496 -1.231010<br>
> > C 0.000000 4.085165 0.000000<br>
> > C -1.399343 3.838021 0.000000<br>
> > C -2.042582 3.537856 -1.231010<br>
> > C -3.130877 2.624152 -1.231010<br>
> > C -3.537856 2.042582 0.000000<br>
> > C -4.023496 0.707144 0.000000<br>
> > C -4.085165 0.000000 -1.231010<br>
> > C -3.838021 -1.399343 -1.231010<br>
> > C -3.537856 -2.042582 0.000000<br>
> > C -2.624152 -3.130877 0.000000<br>
> > C -2.042582 -3.537856 -1.231010<br>
> > C -0.707144 -4.023496 -1.231010<br>
> > C -0.000000 -4.085165 0.000000<br>
> > C 1.399343 -3.838021 0.000000<br>
> > C 2.042582 -3.537856 -1.231010<br>
> > C 3.130877 -2.624152 -1.231010<br>
> > C 3.537856 -2.042582 0.000000<br>
> > C 4.023496 -0.707144 0.000000<br>
> > Cu 0 0 0<br>
> ><br>
> > K_POINTS automatic<br>
> > 1 1 5 0 0 0<br>
> ><br>
> ><br>
> > Best regards.<br>
> ><br>
> > Sincerely,<br>
> > Chengyu Yang<br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
> ><br>
><br>
><br>
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End of Pw_forum Digest, Vol 36, Issue 63<br>
****************************************<br>
</blockquote></div><br><br clear="all"><br>-- <br>###################################<br>******************************************<br>Thaneshwor Prashad Kaloni<br>TWAS-BOSE FELLOW /JRF<br>S N Bose national Centre for Basic Sciences<br>
Kolkata 700098,<br>INDIA<br>