<table cellspacing="0" cellpadding="0" border="0"><tr><td valign="top"><p dir="ltr">Dear All,</p>
<p dir="ltr">According to Paolo if ibrav=0, the length of the first lattice vector is the lattice parameter. Thus we may set Celldm(1)=0.</p>
<p dir="ltr">What if I decide not to include the Celldm(1) variable in my input data when I choose to set ibrav=0, will it affect my calculation?</p>
<p dir="ltr">Secondly, I noticed in one of my test calculation that when I set ibrav= 0 and then make Celldm(1) =0 or do not include the Celldm (1) variable in my input data, the total energy in the SCF calculation seem not to change. Pls can anyone explain why? </p>
<p dir="ltr">I will really appreciate any response.</p>
<p dir="ltr">Rita.<br>
University of Benin,<br>
Nigeria. </p>
<p dir="ltr"><a href="https://overview.mail.yahoo.com/mobile/?.src=Android">Sent from Yahoo Mail on Android</a></p>
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<td valign="top">Send Pw_forum mailing list submissions to<BR> <a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a><BR><BR>To subscribe or unsubscribe via the World Wide Web, visit<BR> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target=_blank >http://pwscf.org/mailman/listinfo/pw_forum</a><BR>or, via email, send a message with subject or body 'help' to<BR> <a ymailto="mailto:pw_forum-request@pwscf.org" href="javascript:return">pw_forum-request@pwscf.org</a><BR><BR>You can reach the person managing the list at<BR> <a ymailto="mailto:pw_forum-owner@pwscf.org" href="javascript:return">pw_forum-owner@pwscf.org</a><BR><BR>When replying, please edit your Subject line so it is more specific<BR>than "Re: Contents of Pw_forum digest..."<BR><BR><BR>Today's Topics:<BR><BR> 1. Hands-on Tutorial on Excited
State Spectroscopy: GW and BSE<BR> using the Yambo code (Andrea Ferretti)<BR> 2. Re: Question on SCF (Hadi Arefi)<BR> 3. Re: Question on SCF (Gabriel Greene)<BR> 4. Re: Question on SCF (Paolo Giannozzi)<BR> 5. Undefined reference to gfortran (BENYAHIA NEZHA)<BR> 6. Re: Undefined reference to gfortran (Axel Kohlmeyer)<BR> 7. Re: Undefined reference to gfortran (Fabricio Cannini)<BR> 8. Re: How to set Occupation to Calculate Grapgene DOS? (Li, Run)<BR> 9. Re: Undefined reference to gfortran (Lorenzo Paulatto)<BR> 10. Re: How to set Occupation to Calculate Grapgene DOS?<BR> (Lorenzo Paulatto)<BR> 11. QE-GPU v14.01.0 released! (Filippo Spiga)<BR> 12. Re: SPIN POLARIZATION CALCULATIONS (xirainbow)<BR><BR><BR>----------------------------------------------------------------------<BR><BR>Message: 1<BR>Date: Fri, 24 Jan 2014 14:29:05 +0100
(CET)<BR>From: Andrea Ferretti <<a ymailto="mailto:andrea.ferretti@unimore.it" href="javascript:return">andrea.ferretti@unimore.it</a>><BR>Subject: [Pw_forum] Hands-on Tutorial on Excited State Spectroscopy:<BR> GW and BSE using the Yambo code<BR>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a>><BR>Message-ID: <<a ymailto="mailto:alpine.DEB.2.00.1401241426060.1225@potzie" href="javascript:return">alpine.DEB.2.00.1401241426060.1225@potzie</a>><BR>Content-Type: text/plain; charset="utf-8"<BR><BR><BR><BR>Dear all,<BR><BR>I would like to draw your attention on the following tutorial about the yambo <BR>code:<BR><BR>Hands-on Tutorial on Excited State Spectroscopy:<BR>GW and BSE using the Yambo code to take place in Rome, Italy, 7-9 May 2014<BR><BR>The school is aimed at PhD students, post-docs, and researchers and will <BR>provide training in the calculations of
electronic and optical properties of <BR>materials by means of many body perturbation theory (MBPT).<BR>Topics will cover fundamental concepts of MBPT as well as commonly used <BR>approximations to calculate quasiparticle properties (GW) and optical spectra <BR>(Bethe-Salpeter equation).<BR>Hands-on tutorials using the Yambo code will form an essential part of the <BR>school and will train the attendees step by step from the ground state <BR>calculations to more advanced calculations of electronic and optical properties <BR>of real materials.<BR><BR>Further information, preliminary program, and list of lecturers can be found on <BR>the school website:<BR><a href="http://www.yambo-code.org/events/roma2014/index.php" target=_blank >http://www.yambo-code.org/events/roma2014/index.php</a><BR><BR>The deadline for registration (compulsory) is 16th March 2014.<BR>The number of participants is restricted to about 20 students.<BR>Accepted participants will be
informed by 19th March 2014.<BR>A limited number of fellowships are available to fully cover the accommodation <BR>and food costs for the participants. Fellowship request has to be marked on the <BR>registration form.<BR><BR>For any questions feel free to contact the organizers at <BR><a ymailto="mailto:yambo.school2014@gmail.com" href="javascript:return">yambo.school2014@gmail.com</a><BR><BR>The organizers: ?<BR><BR>Andrea Ferretti???S3 Center, Istituto Nanoscienze, CNR, Modena (Italy).<BR>Conor Hogan???????Istituto di Struttura della Materia (ISM), CNR, Rome. <BR>Andrea Marini?????Istituto di Struttura della Materia (ISM), CNR, Monterotondo.<BR>Maurizia Palummo Dip. di Fisica, Univ, of Rome "Tor Vergata", Rome. <BR>Davide Sangalli???Istituto di Struttura della Materia (ISM), CNR, Monterotondo. <BR>Daniele Varsano???S3 Center, Istituto Nanoscienze, CNR, Modena (Italy).<BR><BR>------------------------------<BR><BR>Message: 2<BR>Date: Fri, 24 Jan
2014 13:58:54 +0000<BR>From: Hadi Arefi <<a ymailto="mailto:hadi.arefi@tyndall.ie" href="javascript:return">hadi.arefi@tyndall.ie</a>><BR>Subject: Re: [Pw_forum] Question on SCF<BR>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a>><BR>Message-ID:<BR> <<a ymailto="mailto:9B517AB3CFA7E649800F39802E6668C220F83480@MAILBOXSERVER.tyndall.ie" href="javascript:return">9B517AB3CFA7E649800F39802E6668C220F83480@MAILBOXSERVER.tyndall.ie</a>><BR>Content-Type: text/plain; charset="us-ascii"<BR><BR>celldm(1) = 0 ??!! In any choice of ibra, Celldm cannot be zero!<BR><BR><BR>From: <a ymailto="mailto:pw_forum-bounces@pwscf.org" href="javascript:return">pw_forum-bounces@pwscf.org</a> [mailto:<a ymailto="mailto:pw_forum-bounces@pwscf.org" href="javascript:return">pw_forum-bounces@pwscf.org</a>] On Behalf Of Heng Luo<BR>Sent: 23 January 2014
21:05<BR>To: <a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a><BR>Subject: [Pw_forum] Question on SCF<BR><BR>To whom it concerns,<BR><BR>I am trying to use QuantumEspresso to do some geometry optimization calculations. But my self-consistency does not converge. I have tried your ideas in the official site, but it is still not working. Can you give me some suggestion?<BR><BR>Here is my input data:<BR><BR>&control<BR> calculation = 'vc-relax'<BR> pseudo_dir = '/home/frankhen/espresso/pseudo/'<BR> restart_mode = 'from_scratch'<BR> prefix = 'sto',<BR> verbosity = 'high',<BR>/<BR>&system<BR> ibrav = 0<BR> celldm(1) = 0<BR> nat
= 39,<BR> ntyp = 5,<BR> ecutwfc = 25.0,<BR> ecutrho = 250.0,<BR> occupations = 'smearing',<BR> degauss = 0.05,<BR>/<BR>&electrons<BR> conv_thr = 1.D-4,<BR> electron_maxstep = 10000,<BR> mixing_beta = 0.3,<BR> diagonalization = 'cg',<BR>/<BR>&ions<BR>/<BR>&CELL<BR> cell_dynamics = 'damp-w' ,<BR> press = 0.00 ,<BR> wmass = 0.00700000<BR> /<BR>ATOMIC_SPECIES<BR> Fe 55.85 Fe.pbe-sp-van_ak.UPF<BR> Co 58.93 Co.pbe-sp-van.UPF<BR> La 138.91 La.pbe-nsp-van.UPF<BR> Sr
87.62 Sr.pbe-nsp-van.UPF<BR> O 15.9994 O.pbe-van_ak.UPF<BR>ATOMIC_POSITIONS<BR>Fe 0.5 0 0 1 1 1<BR>Fe 0 0.5 0 1 1 1<BR>Fe 0 0 0.5 1 1 1<BR>Fe 0 0.5 0.5 1 1 1<BR>Fe 0.5 0 0.5 1 1 1<BR>Fe 0.5 0.5 0 1 1 1<BR>Co 0 0 0 1 1 1<BR>Co 0.5 0.5 0.5 1 1 1<BR>La 0.25 0.25 0.25 1 1 1<BR>La 0.25 0.75 0.25 1 1 1<BR>La 0.25 0.25 0.75 1 1 1<BR>La 0.75 0.25 0.75 1 1 1<BR>La 0.75 0.75 0.25 1 1 1<BR>La 0.75 0.75 0.75 1 1 1<BR>Sr 0.75 0.25 0.25 1 1 1<BR>Sr 0.25 0.75 0.75 1 1 1<BR>O 0 0.25 0 1 1 1<BR>O 0 0 0.25 1 1 1<BR>O 0.75 0 0 1 1 1<BR>O 0.5 0.25 0 1 1 1<BR>O 0.5 0 0.25 1 1 1<BR>O 0.25 0.5 0 1 1 1<BR>O 0 0.75 0 1 1 1<BR>O 0 0.5 0.25 1 1 1<BR>O 0.25 0 0.5 1 1 1<BR>O 0 0.25 0.5 1 1 1<BR>O 0 0 0.75 1 1 1<BR>O 0.25 0.5 0.5 1 1 1<BR>O 0 0.75 0.5 1 1 1<BR>O 0 0.5 0.75 1 1 1<BR>O 0.75 0 0.5 1 1 1<BR>O 0.5 0.25 0.5 1 1 1<BR>O 0.5 0 0.75 1 1 1<BR>O 0.75 0.5 0 1 1 1<BR>O 0.5 0.75 0 1 1 1<BR>O 0.5 0.5 0.25 1 1
1<BR>O 0.75 0.5 0.5 1 1 1<BR>O 0.5 0.75 0.5 1 1 1<BR>O 0.5 0.5 0.75 1 1 1<BR>K_POINTS {automatic}<BR> 2 2 2 0 0 0<BR>CELL_PARAMETERS {angstrom}<BR>14.74 0.0 0.0<BR>0.0 14.74 0.0<BR>0.0 0.0 14.74<BR><BR>Sincerely,<BR>Heng<BR><BR>--<BR>Heng Luo<BR>Ph.D candidate<BR>Department of Mechanical Engineering<BR>15 Saint Mary's Street, Room 122<BR>Brookline, Ma 02446<BR>Boston University<BR><BR>Office: 617-353-8469<BR>-------------- next part --------------<BR>An HTML attachment was scrubbed...<BR>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20140124/e35b0ab4/attachment-0001.html " target=_blank >http://pwscf.org/pipermail/pw_forum/attachments/20140124/e35b0ab4/attachment-0001.html </a><BR><BR>------------------------------<BR><BR>Message: 3<BR>Date: Fri, 24 Jan 2014 14:37:15 +0000<BR>From: Gabriel Greene <<a ymailto="mailto:gabriel.greene@tyndall.ie" href="javascript:return">gabriel.greene@tyndall.ie</a>><BR>Subject: Re:
[Pw_forum] Question on SCF<BR>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a>><BR>Message-ID:<BR> <<a ymailto="mailto:8C1FBF7B15BF314D9D601DE79E0C46672034BF88@MAILBOXSERVER.tyndall.ie" href="javascript:return">8C1FBF7B15BF314D9D601DE79E0C46672034BF88@MAILBOXSERVER.tyndall.ie</a>><BR>Content-Type: text/plain; charset="iso-8859-1"<BR><BR>>>celldm(1) = 0 ??!! In any choice of ibra, Celldm cannot be zero!<BR><BR>this is a strange choice for celldm, however the units of CELL_PARAMETERS are set to angstroms (as opposed to alat) so it should be OK (i.e. not zero cell size)<BR>________________________________<BR>From: <a ymailto="mailto:pw_forum-bounces@pwscf.org" href="javascript:return">pw_forum-bounces@pwscf.org</a> [<a ymailto="mailto:pw_forum-bounces@pwscf.org" href="javascript:return">pw_forum-bounces@pwscf.org</a>] on behalf of
Hadi Arefi [<a ymailto="mailto:hadi.arefi@tyndall.ie" href="javascript:return">hadi.arefi@tyndall.ie</a>]<BR>Sent: Friday, January 24, 2014 1:58 PM<BR>To: PWSCF Forum<BR>Subject: Re: [Pw_forum] Question on SCF<BR><BR>celldm(1) = 0 ??!! In any choice of ibra, Celldm cannot be zero!<BR><BR><BR>From: <a ymailto="mailto:pw_forum-bounces@pwscf.org" href="javascript:return">pw_forum-bounces@pwscf.org</a> [mailto:<a ymailto="mailto:pw_forum-bounces@pwscf.org" href="javascript:return">pw_forum-bounces@pwscf.org</a>] On Behalf Of Heng Luo<BR>Sent: 23 January 2014 21:05<BR>To: <a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a><BR>Subject: [Pw_forum] Question on SCF<BR><BR>To whom it concerns,<BR><BR>I am trying to use QuantumEspresso to do some geometry optimization calculations. But my self-consistency does not converge. I have tried your ideas in the official site, but it is still not
working. Can you give me some suggestion?<BR><BR>Here is my input data:<BR><BR>&control<BR> calculation = 'vc-relax'<BR> pseudo_dir = '/home/frankhen/espresso/pseudo/'<BR> restart_mode = 'from_scratch'<BR> prefix = 'sto',<BR> verbosity = 'high',<BR>/<BR>&system<BR> ibrav = 0<BR> celldm(1) = 0<BR> nat = 39,<BR> ntyp = 5,<BR> ecutwfc = 25.0,<BR> ecutrho = 250.0,<BR> occupations = 'smearing',<BR> degauss =
0.05,<BR>/<BR>&electrons<BR> conv_thr = 1.D-4,<BR> electron_maxstep = 10000,<BR> mixing_beta = 0.3,<BR> diagonalization = 'cg',<BR>/<BR>&ions<BR>/<BR>&CELL<BR> cell_dynamics = 'damp-w' ,<BR> press = 0.00 ,<BR> wmass = 0.00700000<BR> /<BR>ATOMIC_SPECIES<BR> Fe 55.85 Fe.pbe-sp-van_ak.UPF<BR> Co 58.93 Co.pbe-sp-van.UPF<BR> La 138.91 La.pbe-nsp-van.UPF<BR> Sr 87.62 Sr.pbe-nsp-van.UPF<BR> O 15.9994 O.pbe-van_ak.UPF<BR>ATOMIC_POSITIONS<BR>Fe 0.5 0 0 1 1 1<BR>Fe 0 0.5 0 1 1 1<BR>Fe 0 0 0.5 1 1 1<BR>Fe 0 0.5 0.5 1 1 1<BR>Fe 0.5 0 0.5 1 1 1<BR>Fe 0.5 0.5 0 1 1 1<BR>Co 0 0 0 1 1 1<BR>Co 0.5 0.5 0.5 1 1 1<BR>La 0.25 0.25 0.25 1 1 1<BR>La 0.25 0.75 0.25 1 1
1<BR>La 0.25 0.25 0.75 1 1 1<BR>La 0.75 0.25 0.75 1 1 1<BR>La 0.75 0.75 0.25 1 1 1<BR>La 0.75 0.75 0.75 1 1 1<BR>Sr 0.75 0.25 0.25 1 1 1<BR>Sr 0.25 0.75 0.75 1 1 1<BR>O 0 0.25 0 1 1 1<BR>O 0 0 0.25 1 1 1<BR>O 0.75 0 0 1 1 1<BR>O 0.5 0.25 0 1 1 1<BR>O 0.5 0 0.25 1 1 1<BR>O 0.25 0.5 0 1 1 1<BR>O 0 0.75 0 1 1 1<BR>O 0 0.5 0.25 1 1 1<BR>O 0.25 0 0.5 1 1 1<BR>O 0 0.25 0.5 1 1 1<BR>O 0 0 0.75 1 1 1<BR>O 0.25 0.5 0.5 1 1 1<BR>O 0 0.75 0.5 1 1 1<BR>O 0 0.5 0.75 1 1 1<BR>O 0.75 0 0.5 1 1 1<BR>O 0.5 0.25 0.5 1 1 1<BR>O 0.5 0 0.75 1 1 1<BR>O 0.75 0.5 0 1 1 1<BR>O 0.5 0.75 0 1 1 1<BR>O 0.5 0.5 0.25 1 1 1<BR>O 0.75 0.5 0.5 1 1 1<BR>O 0.5 0.75 0.5 1 1 1<BR>O 0.5 0.5 0.75 1 1 1<BR>K_POINTS {automatic}<BR> 2 2 2 0 0 0<BR>CELL_PARAMETERS {angstrom}<BR>14.74 0.0 0.0<BR>0.0 14.74 0.0<BR>0.0 0.0 14.74<BR><BR>Sincerely,<BR>Heng<BR><BR>--<BR>Heng Luo<BR>Ph.D candidate<BR>Department of Mechanical Engineering<BR>15 Saint Mary's Street, Room 122<BR>Brookline, Ma
02446<BR>Boston University<BR><BR>Office: 617-353-8469<BR>-------------- next part --------------<BR>An HTML attachment was scrubbed...<BR>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20140124/938543b4/attachment-0001.html " target=_blank >http://pwscf.org/pipermail/pw_forum/attachments/20140124/938543b4/attachment-0001.html </a><BR><BR>------------------------------<BR><BR>Message: 4<BR>Date: Fri, 24 Jan 2014 15:48:50 +0100<BR>From: Paolo Giannozzi <<a ymailto="mailto:paolo.giannozzi@uniud.it" href="javascript:return">paolo.giannozzi@uniud.it</a>><BR>Subject: Re: [Pw_forum] Question on SCF<BR>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a>><BR>Message-ID: <<a ymailto="mailto:1390574930.26795.16.camel@fe12lx.fisica.uniud.it" href="javascript:return">1390574930.26795.16.camel@fe12lx.fisica.uniud.it</a>><BR>Content-Type: text/plain; charset="UTF-8"<BR><BR>On Fri,
2014-01-24 at 13:58 +0000, Hadi Arefi wrote:<BR>> celldm(1) = 0 ??!! In any choice of ibra, Celldm cannot be zero!<BR><BR>it can, if ibrav=0. In that case, the length of the first lattice<BR>vector is the lattice parameter.<BR><BR>P.<BR><BR>> <BR>> <BR>> <BR>> <BR>> From: <a ymailto="mailto:pw_forum-bounces@pwscf.org" href="javascript:return">pw_forum-bounces@pwscf.org</a> [mailto:<a ymailto="mailto:pw_forum-bounces@pwscf.org" href="javascript:return">pw_forum-bounces@pwscf.org</a>]<BR>> On Behalf Of Heng Luo<BR>> Sent: 23 January 2014 21:05<BR>> To: <a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a><BR>> Subject: [Pw_forum] Question on SCF<BR>> <BR>> <BR>> <BR>> To whom it concerns,<BR>> <BR>> <BR>> <BR>> <BR>> <BR>> I am trying to use QuantumEspresso to do some geometry optimization<BR>> calculations. But my self-consistency does
not converge. I have tried<BR>> your ideas in the official site, but it is still not working. Can you<BR>> give me some suggestion?<BR>> <BR>> <BR>> <BR>> <BR>> <BR>> Here is my input data:<BR>> <BR>> <BR>> <BR>> <BR>> <BR>> &control<BR>> <BR>> calculation = 'vc-relax'<BR>> <BR>> pseudo_dir = '/home/frankhen/espresso/pseudo/'<BR>> <BR>> restart_mode = 'from_scratch'<BR>> <BR>> prefix = 'sto',<BR>> <BR>> verbosity = 'high',<BR>> <BR>> /<BR>> <BR>> &system<BR>> <BR>> ibrav = 0<BR>> <BR>> celldm(1) = 0<BR>> <BR>> nat
= 39,<BR>> <BR>> ntyp = 5,<BR>> <BR>> ecutwfc = 25.0,<BR>> <BR>> ecutrho = 250.0,<BR>> <BR>> occupations = 'smearing',<BR>> <BR>> degauss = 0.05,<BR>> <BR>> /<BR>> <BR>> &electrons<BR>> <BR>> conv_thr = 1.D-4,<BR>> <BR>> electron_maxstep = 10000,<BR>> <BR>> mixing_beta = 0.3,<BR>> <BR>> diagonalization = 'cg',<BR>> <BR>> /<BR>> <BR>> &ions<BR>> <BR>> /<BR>> <BR>> &CELL<BR>> <BR>> cell_dynamics = 'damp-w' ,<BR>> <BR>> press = 0.00 ,<BR>> <BR>> wmass = 0.00700000<BR>> <BR>>
/<BR>> <BR>> ATOMIC_SPECIES<BR>> <BR>> Fe 55.85 Fe.pbe-sp-van_ak.UPF<BR>> <BR>> Co 58.93 Co.pbe-sp-van.UPF<BR>> <BR>> La 138.91 La.pbe-nsp-van.UPF<BR>> <BR>> Sr 87.62 Sr.pbe-nsp-van.UPF<BR>> <BR>> O 15.9994 O.pbe-van_ak.UPF<BR>> <BR>> ATOMIC_POSITIONS<BR>> <BR>> Fe 0.5 0 0 1 1 1<BR>> <BR>> Fe 0 0.5 0 1 1 1<BR>> <BR>> Fe 0 0 0.5 1 1 1<BR>> <BR>> Fe 0 0.5 0.5 1 1 1<BR>> <BR>> Fe 0.5 0 0.5 1 1 1<BR>> <BR>> Fe 0.5 0.5 0 1 1 1<BR>> <BR>> Co 0 0 0 1 1 1<BR>> <BR>> Co 0.5 0.5 0.5 1 1 1<BR>> <BR>> La 0.25 0.25 0.25 1 1 1<BR>> <BR>> La 0.25 0.75 0.25 1 1 1<BR>> <BR>> La 0.25 0.25 0.75 1 1 1<BR>> <BR>> La 0.75 0.25 0.75 1 1 1<BR>> <BR>> La
0.75 0.75 0.25 1 1 1<BR>> <BR>> La 0.75 0.75 0.75 1 1 1<BR>> <BR>> Sr 0.75 0.25 0.25 1 1 1<BR>> <BR>> Sr 0.25 0.75 0.75 1 1 1<BR>> <BR>> O 0 0.25 0 1 1 1<BR>> <BR>> O 0 0 0.25 1 1 1<BR>> <BR>> O 0.75 0 0 1 1 1<BR>> <BR>> O 0.5 0.25 0 1 1 1<BR>> <BR>> O 0.5 0 0.25 1 1 1<BR>> <BR>> O 0.25 0.5 0 1 1 1<BR>> <BR>> O 0 0.75 0 1 1 1<BR>> <BR>> O 0 0.5 0.25 1 1 1<BR>> <BR>> O 0.25 0 0.5 1 1 1<BR>> <BR>> O 0 0.25 0.5 1 1 1<BR>> <BR>> O 0 0 0.75 1 1 1<BR>> <BR>> O 0.25 0.5 0.5 1 1 1<BR>> <BR>> O 0 0.75 0.5 1 1 1<BR>> <BR>> O 0 0.5 0.75 1 1 1<BR>> <BR>> O 0.75 0 0.5 1 1 1<BR>> <BR>> O 0.5 0.25 0.5 1 1 1<BR>> <BR>> O 0.5 0 0.75 1 1 1<BR>> <BR>> O 0.75 0.5 0 1 1 1<BR>> <BR>> O 0.5 0.75 0 1 1 1<BR>> <BR>> O 0.5 0.5 0.25 1 1 1<BR>> <BR>> O 0.75 0.5 0.5 1 1 1<BR>> <BR>> O 0.5 0.75 0.5 1 1 1<BR>> <BR>> O 0.5 0.5 0.75
1 1 1<BR>> <BR>> K_POINTS {automatic}<BR>> <BR>> 2 2 2 0 0 0<BR>> <BR>> CELL_PARAMETERS {angstrom}<BR>> <BR>> 14.74 0.0 0.0<BR>> <BR>> 0.0 14.74 0.0<BR>> <BR>> 0.0 0.0 14.74<BR>> <BR>> <BR>> <BR>> Sincerely,<BR>> <BR>> Heng<BR>> <BR>> <BR>> <BR>> <BR>> <BR>> -- <BR>> <BR>> Heng Luo<BR>> <BR>> Ph.D candidate<BR>> <BR>> <BR>> Department of Mechanical Engineering<BR>> <BR>> <BR>> 15 Saint Mary's Street, Room 122<BR>> <BR>> <BR>> Brookline, Ma 02446<BR>> <BR>> <BR>> Boston University<BR>> <BR>> <BR>> <BR>> <BR>> <BR>> Office: 617-353-8469<BR>> <BR>> <BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> <a ymailto="mailto:Pw_forum@pwscf.org" href="javascript:return">Pw_forum@pwscf.org</a><BR>> <a
href="http://pwscf.org/mailman/listinfo/pw_forum" target=_blank >http://pwscf.org/mailman/listinfo/pw_forum</a><BR><BR>-- <BR> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, <BR> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<BR> Phone +39-0432-558216, fax +39-0432-558222 <BR><BR><BR><BR>------------------------------<BR><BR>Message: 5<BR>Date: Fri, 24 Jan 2014 16:57:41 +0000<BR>From: BENYAHIA NEZHA <<a ymailto="mailto:benyahia-nezha@hotmail.fr" href="javascript:return">benyahia-nezha@hotmail.fr</a>><BR>Subject: [Pw_forum] Undefined reference to gfortran<BR>To: "<a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a>" <<a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a>><BR>Message-ID: <<a ymailto="mailto:DUB118-W70005BC2BA5FA95E2DEE6FEA10@phx.gbl" href="javascript:return">DUB118-W70005BC2BA5FA95E2DEE6FEA10@phx.gbl</a>><BR>Content-Type: text/plain;
charset="iso-8859-1"<BR><BR><BR><BR><BR> <BR> <BR> <BR> <BR><BR><BR>Hello,<BR> I'am using quantum<BR>espresso in my searches, but i'am still a beginner in this<BR>domain. I have faced a problem in which it prevent me to compile my<BR>program, i have looked all around the internet for the hope of<BR>finding a solution to this issue but unfortunately nothing was<BR>found.<BR> If you have some solution to this problem,<BR>please don't hesitate for helping me, and i you will be so<BR>gratefull. <BR> <BR><BR><BR><BR><BR><BR><BR>Here is<BR>the message that i have received when writing the command "gcc<BR>band-3c.for"<BR><BR><a ymailto="mailto:root@b-HP-Pavilion-Sleekbook-15-PC" href="javascript:return">root@b-HP-Pavilion-Sleekbook-15-PC</a>:/home/band#<BR>gcc band-3c.for<BR>/tmp/ccxmgVZP.o: dans la fonction ? MAIN__<BR>?:<BR>band-3c.for:(.text+0x63): r?f?rence ind?finie vers
?<BR>_gfortran_st_open ?<BR>band-3c.for:(.text+0xaf): r?f?rence<BR>ind?finie vers ? _gfortran_st_read ?<BR>band-3c.for:(.text+0xcc):<BR>r?f?rence ind?finie vers ? _gfortran_transfer_real<BR>?<BR>band-3c.for:(.text+0xe9): r?f?rence ind?finie vers ?<BR>_gfortran_transfer_real ?<BR>band-3c.for:(.text+0x106): r?f?rence<BR>ind?finie vers ? _gfortran_transfer_real<BR>?<BR>band-3c.for:(.text+0x114): r?f?rence ind?finie vers ?<BR>_gfortran_st_read_done ?<BR>band-3c.for:(.text+0x14a): r?f?rence<BR>ind?finie vers ? _gfortran_st_read ?<BR>band-3c.for:(.text+0x167):<BR>r?f?rence ind?finie vers ? _gfortran_transfer_real<BR>?<BR>band-3c.for:(.text+0x184): r?f?rence ind?finie vers ?<BR>_gfortran_transfer_real ?<BR>band-3c.for:(.text+0x1a1): r?f?rence<BR>ind?finie vers ? _gfortran_transfer_real<BR>?<BR>band-3c.for:(.text+0x1be): r?f?rence ind?finie vers ?<BR>_gfortran_transfer_real ?<BR>band-3c.for:(.text+0x1db): r?f?rence<BR>ind?finie vers ?
_gfortran_transfer_real<BR>?<BR>/tmp/ccxmgVZP.o:band-3c.for:(.text+0x1f8): encore plus de<BR>r?f?rences ind?finies suivent vers ? _gfortran_transfer_real<BR>?<BR>/tmp/ccxmgVZP.o: dans la fonction ? MAIN__<BR>?:<BR>band-3c.for:(.text+0x240): r?f?rence ind?finie vers ?<BR>_gfortran_st_read_done ?<BR>band-3c.for:(.text+0x28a): r?f?rence<BR>ind?finie vers ? _gfortran_st_write ?<BR>band-3c.for:(.text+0x2a7):<BR>r?f?rence ind?finie vers ? _gfortran_transfer_integer_write<BR>?<BR>band-3c.for:(.text+0x2c4): r?f?rence ind?finie vers ?<BR>_gfortran_transfer_real_write ?<BR>band-3c.for:(.text+0x2e1):<BR>r?f?rence ind?finie vers ? _gfortran_transfer_real_write<BR>?<BR>band-3c.for:(.text+0x2fe): r?f?rence ind?finie vers ?<BR>_gfortran_transfer_real_write ?<BR>band-3c.for:(.text+0x31b):<BR>r?f?rence ind?finie vers ? _gfortran_transfer_real_write<BR>?<BR>band-3c.for:(.text+0x338): r?f?rence ind?finie vers
?<BR>_gfortran_transfer_real_write<BR>?<BR>/tmp/ccxmgVZP.o:band-3c.for:(.text+0x355): encore plus de<BR>r?f?rences ind?finies suivent vers ?<BR>_gfortran_transfer_real_write ?<BR>/tmp/ccxmgVZP.o: dans la fonction<BR>? MAIN__ ?:<BR>band-3c.for:(.text+0x39d): r?f?rence ind?finie<BR>vers ? _gfortran_st_write_done ?<BR>/tmp/ccxmgVZP.o: dans la<BR>fonction ? main ?:<BR>band-3c.for:(.text+0x3d7): r?f?rence<BR>ind?finie vers ? _gfortran_set_args ?<BR>band-3c.for:(.text+0x3eb):<BR>r?f?rence ind?finie vers ? _gfortran_set_options ?<BR>collect2:<BR>erreur: ld a retourn? 1 code d'?tat d'ex?cution<BR><BR> The<BR>file "band-3c.for": <BR><BR>c <BR>plot structure de bande<BR>c point du klist<BR>a,b,c<BR>c les energies <BR>d,e,f,g,h,p,q,r,s,t....(nombre de bande)<BR> <BR>real*8 a,b,c,d,e,f,g,h,i,j,k<BR> <BR>real*8
l,m,n,o,p,q,r,s<BR> <BR>real*8 t,u,v,w,x,y,z,aa<BR> <BR>real*8 bb,cc<BR> <BR>integer iii<BR>c Lire les energies apartir du<BR>fichier out ZnSbands.dat<BR> <BR>open(unit=2,status='unknown', file='GaAs-band')<BR><BR>c <BR>i est le nonbre de point dans le klist<BR> <BR>do iii=1,91<BR> <BR>read(2,*) a,b,c<BR> <BR>read(2,*) d,e,f,g,h,i,j,k<BR> <BR>write(3,10) iii,d,e,f,g,h,i,j,k<BR>10 <BR>format(3x,I3,3x,120(f12.4,4x))<BR> <BR>end do<BR>
<BR>end<BR><BR><BR><BR><BR> <BR>-------------- next part --------------<BR>An HTML attachment was scrubbed...<BR>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20140124/da37b47c/attachment-0001.html " target=_blank >http://pwscf.org/pipermail/pw_forum/attachments/20140124/da37b47c/attachment-0001.html </a><BR><BR>------------------------------<BR><BR>Message: 6<BR>Date: Fri, 24 Jan 2014 12:02:01 -0500<BR>From: Axel Kohlmeyer <<a ymailto="mailto:akohlmey@gmail.com" href="javascript:return">akohlmey@gmail.com</a>><BR>Subject: Re: [Pw_forum] Undefined reference to gfortran<BR>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a>><BR>Message-ID:<BR> <<a
ymailto="mailto:CADTmJ6GAOEQ1OzrqT2yAayhmeJFxjX84xRAngwVXUbUyCiRtTw@mail.gmail.com" href="javascript:return">CADTmJ6GAOEQ1OzrqT2yAayhmeJFxjX84xRAngwVXUbUyCiRtTw@mail.gmail.com</a>><BR>Content-Type: text/plain; charset=ISO-8859-1<BR><BR>On Fri, Jan 24, 2014 at 11:57 AM, BENYAHIA NEZHA<BR><<a ymailto="mailto:benyahia-nezha@hotmail.fr" href="javascript:return">benyahia-nezha@hotmail.fr</a>> wrote:<BR>> Hello,<BR>> I'am using quantum espresso in my searches, but i'am still a beginner in<BR>> this domain. I have faced a problem in which it prevent me to compile my<BR>> program, i have looked all around the internet for the hope of finding a<BR>> solution to this issue but unfortunately nothing was found.<BR><BR>that is probably because the solution is *too* obvious. you need to<BR>use a Fortran compiler to compile fortran code.<BR><BR>where did you learn programming???<BR><BR>> If you have some solution to this
problem, please don't hesitate for<BR>> helping me, and i you will be so gratefull.<BR><BR><BR>> Here is the message that i have received when writing the command "gcc<BR>> band-3c.for"<BR>><BR>> <a ymailto="mailto:root@b-HP-Pavilion-Sleekbook-15-PC" href="javascript:return">root@b-HP-Pavilion-Sleekbook-15-PC</a>:/home/band# gcc band-3c.for<BR>> /tmp/ccxmgVZP.o: dans la fonction ? MAIN__ ?:<BR>> band-3c.for:(.text+0x63): r?f?rence ind?finie vers ? _gfortran_st_open ?<BR>> band-3c.for:(.text+0xaf): r?f?rence ind?finie vers ? _gfortran_st_read ?<BR>> band-3c.for:(.text+0xcc): r?f?rence ind?finie vers ? _gfortran_transfer_real<BR>> ?<BR>> band-3c.for:(.text+0xe9): r?f?rence ind?finie vers ? _gfortran_transfer_real<BR>> ?<BR>> band-3c.for:(.text+0x106): r?f?rence ind?finie vers ?<BR>> _gfortran_transfer_real ?<BR>> band-3c.for:(.text+0x114): r?f?rence ind?finie vers ? _gfortran_st_read_done<BR>>
?<BR>> band-3c.for:(.text+0x14a): r?f?rence ind?finie vers ? _gfortran_st_read ?<BR>> band-3c.for:(.text+0x167): r?f?rence ind?finie vers ?<BR>> _gfortran_transfer_real ?<BR>> band-3c.for:(.text+0x184): r?f?rence ind?finie vers ?<BR>> _gfortran_transfer_real ?<BR>> band-3c.for:(.text+0x1a1): r?f?rence ind?finie vers ?<BR>> _gfortran_transfer_real ?<BR>> band-3c.for:(.text+0x1be): r?f?rence ind?finie vers ?<BR>> _gfortran_transfer_real ?<BR>> band-3c.for:(.text+0x1db): r?f?rence ind?finie vers ?<BR>> _gfortran_transfer_real ?<BR>> /tmp/ccxmgVZP.o:band-3c.for:(.text+0x1f8): encore plus de r?f?rences<BR>> ind?finies suivent vers ? _gfortran_transfer_real ?<BR>> /tmp/ccxmgVZP.o: dans la fonction ? MAIN__ ?:<BR>> band-3c.for:(.text+0x240): r?f?rence ind?finie vers ? _gfortran_st_read_done<BR>> ?<BR>> band-3c.for:(.text+0x28a): r?f?rence ind?finie vers ? _gfortran_st_write ?<BR>> band-3c.for:(.text+0x2a7):
r?f?rence ind?finie vers ?<BR>> _gfortran_transfer_integer_write ?<BR>> band-3c.for:(.text+0x2c4): r?f?rence ind?finie vers ?<BR>> _gfortran_transfer_real_write ?<BR>> band-3c.for:(.text+0x2e1): r?f?rence ind?finie vers ?<BR>> _gfortran_transfer_real_write ?<BR>> band-3c.for:(.text+0x2fe): r?f?rence ind?finie vers ?<BR>> _gfortran_transfer_real_write ?<BR>> band-3c.for:(.text+0x31b): r?f?rence ind?finie vers ?<BR>> _gfortran_transfer_real_write ?<BR>> band-3c.for:(.text+0x338): r?f?rence ind?finie vers ?<BR>> _gfortran_transfer_real_write ?<BR>> /tmp/ccxmgVZP.o:band-3c.for:(.text+0x355): encore plus de r?f?rences<BR>> ind?finies suivent vers ? _gfortran_transfer_real_write ?<BR>> /tmp/ccxmgVZP.o: dans la fonction ? MAIN__ ?:<BR>> band-3c.for:(.text+0x39d): r?f?rence ind?finie vers ?<BR>> _gfortran_st_write_done ?<BR>> /tmp/ccxmgVZP.o: dans la fonction ? main ?:<BR>> band-3c.for:(.text+0x3d7):
r?f?rence ind?finie vers ? _gfortran_set_args ?<BR>> band-3c.for:(.text+0x3eb): r?f?rence ind?finie vers ? _gfortran_set_options<BR>> ?<BR>> collect2: erreur: ld a retourn? 1 code d'?tat d'ex?cution<BR>><BR>> The file "band-3c.for":<BR>><BR>> c plot structure de bande<BR>> c point du klist a,b,c<BR>> c les energies d,e,f,g,h,p,q,r,s,t....(nombre de bande)<BR>> real*8 a,b,c,d,e,f,g,h,i,j,k<BR>> real*8 l,m,n,o,p,q,r,s<BR>> real*8 t,u,v,w,x,y,z,aa<BR>> real*8 bb,cc<BR>> integer iii<BR>> c Lire les energies apartir du fichier out ZnSbands.dat<BR>>
open(unit=2,status='unknown', file='GaAs-band')<BR>><BR>> c i est le nonbre de point dans le klist<BR>> do iii=1,91<BR>> read(2,*) a,b,c<BR>> read(2,*) d,e,f,g,h,i,j,k<BR>> write(3,10) iii,d,e,f,g,h,i,j,k<BR>> 10 format(3x,I3,3x,120(f12.4,4x))<BR>> end do<BR>> end<BR>><BR>><BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> <a ymailto="mailto:Pw_forum@pwscf.org" href="javascript:return">Pw_forum@pwscf.org</a><BR>> <a
href="http://pwscf.org/mailman/listinfo/pw_forum" target=_blank >http://pwscf.org/mailman/listinfo/pw_forum</a><BR><BR><BR><BR>-- <BR>Dr. Axel Kohlmeyer <a ymailto="mailto:akohlmey@gmail.com" href="javascript:return">akohlmey@gmail.com</a> <a href="http://goo.gl/1wk0" target=_blank >http://goo.gl/1wk0</a><BR>College of Science & Technology, Temple University, Philadelphia PA, USA<BR>International Centre for Theoretical Physics, Trieste. Italy.<BR><BR><BR><BR>------------------------------<BR><BR>Message: 7<BR>Date: Fri, 24 Jan 2014 16:04:02 -0200<BR>From: Fabricio Cannini <<a ymailto="mailto:fcannini@gmail.com" href="javascript:return">fcannini@gmail.com</a>><BR>Subject: Re: [Pw_forum] Undefined reference to gfortran<BR>To: <a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a><BR>Message-ID: <<a ymailto="mailto:52E2AB12.9090108@gmail.com"
href="javascript:return">52E2AB12.9090108@gmail.com</a>><BR>Content-Type: text/plain; charset=ISO-8859-1; format=flowed<BR><BR>Em 24-01-2014 15:02, Axel Kohlmeyer escreveu:<BR>> On Fri, Jan 24, 2014 at 11:57 AM, BENYAHIA NEZHA<BR>> <<a ymailto="mailto:benyahia-nezha@hotmail.fr" href="javascript:return">benyahia-nezha@hotmail.fr</a>> wrote:<BR>>> Hello,<BR>>> I'am using quantum espresso in my searches, but i'am still a beginner in<BR>>> this domain. I have faced a problem in which it prevent me to compile my<BR>>> program, i have looked all around the internet for the hope of finding a<BR>>> solution to this issue but unfortunately nothing was found.<BR>><BR>> that is probably because the solution is *too* obvious. you need to<BR>> use a Fortran compiler to compile fortran code.<BR><BR>Axel, what is obvious to me and you may not be to others. Please calm down.<BR><BR>> where did you
learn programming???<BR><BR>Perhaps he/she ( i'm sorry, i cannot tell from your name ) have not <BR>learned programming. I would expect this kind of mistake in such case.<BR><BR><BR>[ ]'s<BR><BR><BR>------------------------------<BR><BR>Message: 8<BR>Date: Fri, 24 Jan 2014 19:33:26 +0000<BR>From: "Li, Run" <<a ymailto="mailto:run.li@my.und.edu" href="javascript:return">run.li@my.und.edu</a>><BR>Subject: Re: [Pw_forum] How to set Occupation to Calculate Grapgene<BR> DOS?<BR>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a>><BR>Message-ID:<BR> <<a ymailto="mailto:3acbd3abc53d41c0ad4ac74f4b4ae2d1@BN1PR02MB088.namprd02.prod.outlook.com" href="javascript:return">3acbd3abc53d41c0ad4ac74f4b4ae2d1@BN1PR02MB088.namprd02.prod.outlook.com</a>><BR> <BR>Content-Type: text/plain; charset="utf-8"<BR><BR>I used the Fermi Energy in NSCF
calculation preceding the DOS calculation as the Fermi Energy for DOS, and recalibrated the DOS E=0 to it. I also used the nscf Fermi energy (mp smearing with degauss=0.02) preceding bands calculation as the Fermi Energy for Bands. Is that acceptable?<BR><BR>Run Li<BR>Department of Chemistry<BR>University of North Dakota<BR><BR>-----Original Message-----<BR>From: <a ymailto="mailto:pw_forum-bounces@pwscf.org" href="javascript:return">pw_forum-bounces@pwscf.org</a> [mailto:<a ymailto="mailto:pw_forum-bounces@pwscf.org" href="javascript:return">pw_forum-bounces@pwscf.org</a>] On Behalf Of Paolo Giannozzi<BR>Sent: Friday, January 24, 2014 4:02 AM<BR>To: PWSCF Forum<BR>Subject: Re: [Pw_forum] How to set Occupation to Calculate Grapgene DOS?<BR><BR>On Thu, 2014-01-23 at 19:09 +0000, Li, Run wrote:<BR><BR>> I?m trying to calculate the DOS of graphene, but no matter what <BR>> functional and pseudopotential I use, I keep getting DOS=0 about
<BR>> 1.4eV around Fermi level , even though the bands calculation can get <BR>> the Dirac point at K point, showing the conduction band is touching <BR>> the valence bands, so graphene is a semi-metal.<BR><BR>what is your definition of "Fermi energy"? note that E=0 is neither the Fermi energy nor the vacuum level: it means nothing. See items<BR>6.8 and 6.9, <a href="http://www.quantum-espresso.org/faq/self-consistency" target=_blank >http://www.quantum-espresso.org/faq/self-consistency</a><BR><BR>P.<BR>--<BR> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 <BR><BR>_______________________________________________<BR>Pw_forum mailing list<BR><a ymailto="mailto:Pw_forum@pwscf.org" href="javascript:return">Pw_forum@pwscf.org</a><BR><a href="http://pwscf.org/mailman/listinfo/pw_forum" target=_blank
>http://pwscf.org/mailman/listinfo/pw_forum</a><BR><BR><BR><BR>------------------------------<BR><BR>Message: 9<BR>Date: Fri, 24 Jan 2014 21:00:22 +0100<BR>From: Lorenzo Paulatto <<a ymailto="mailto:lorenzo.paulatto@impmc.upmc.fr" href="javascript:return">lorenzo.paulatto@impmc.upmc.fr</a>><BR>Subject: Re: [Pw_forum] Undefined reference to gfortran<BR>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a>><BR>Message-ID: <<a ymailto="mailto:52E2C656.1040309@impmc.upmc.fr" href="javascript:return">52E2C656.1040309@impmc.upmc.fr</a>><BR>Content-Type: text/plain; charset=ISO-8859-1<BR><BR>On 01/24/2014 05:57 PM, BENYAHIA NEZHA wrote:<BR>> band-3c.for<BR><BR>Dear Nezha,<BR>There is no such file in the Quantum-ESPRESSO distribution. I would<BR>recommend you ask whomever provided it to you.<BR><BR>kind regards<BR><BR>-- <BR>Dr. Lorenzo Paulatto<BR>IdR @ IMPMC -- CNRS & Universit? Paris
6<BR>phone:+33 (0)1 44275 084 / skype: paulatz<BR>www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target=_blank >http://www-int.impmc.upmc.fr/~paulatto/</a><BR>mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5<BR><BR><BR>------------------------------<BR><BR>Message: 10<BR>Date: Fri, 24 Jan 2014 21:06:38 +0100<BR>From: Lorenzo Paulatto <<a ymailto="mailto:lorenzo.paulatto@impmc.upmc.fr" href="javascript:return">lorenzo.paulatto@impmc.upmc.fr</a>><BR>Subject: Re: [Pw_forum] How to set Occupation to Calculate Grapgene<BR> DOS?<BR>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a>><BR>Message-ID: <<a ymailto="mailto:52E2C7CE.8010807@impmc.upmc.fr" href="javascript:return">52E2C7CE.8010807@impmc.upmc.fr</a>><BR>Content-Type: text/plain; charset=UTF-8<BR><BR>On 01/24/2014 08:33 PM, Li, Run wrote:<BR>> I used the Fermi Energy in NSCF
calculation preceding the DOS calculation as the Fermi Energy for DOS, and recalibrated the DOS E=0 to it. I also used the nscf Fermi energy (mp smearing with degauss=0.02) preceding bands calculation as the Fermi Energy for Bands. Is that acceptable?<BR>> <BR>Yes, you did everything correctly. Then I think the only problem is not<BR>enough k-points. If there is no k-point close enough to the Dirac point,<BR>the DOS calculation cannot invent it: there will be a hole in the DOS.<BR>You normally need at least 32x32x1 k-points for an accurate calculation<BR>in graphene.<BR><BR><BR>p.s. what is Grapgene?<BR><BR><BR><BR>-- <BR>Dr. Lorenzo Paulatto<BR>IdR @ IMPMC -- CNRS & Universit? Paris 6<BR>phone:+33 (0)1 44275 084 / skype: paulatz<BR>www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target=_blank >http://www-int.impmc.upmc.fr/~paulatto/</a><BR>mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex
5<BR><BR><BR>------------------------------<BR><BR>Message: 11<BR>Date: Sat, 25 Jan 2014 11:19:43 +0800<BR>From: Filippo Spiga <<a ymailto="mailto:spiga.filippo@gmail.com" href="javascript:return">spiga.filippo@gmail.com</a>><BR>Subject: [Pw_forum] QE-GPU v14.01.0 released!<BR>To: <a ymailto="mailto:q-e-gpgpu@qe-forge.org" href="javascript:return">q-e-gpgpu@qe-forge.org</a><BR>Cc: PWSCF Forum <<a ymailto="mailto:Pw_forum@pwscf.org" href="javascript:return">Pw_forum@pwscf.org</a>><BR>Message-ID: <<a ymailto="mailto:EA82B158-E318-4683-8765-2BD6255C9289@gmail.com" href="javascript:return">EA82B158-E318-4683-8765-2BD6255C9289@gmail.com</a>><BR>Content-Type: text/plain; charset="iso-8859-1"<BR><BR>Dear everybody,<BR><BR>after long time a new release is out! <BR><BR>You can download QE-GPU v14.01.0 here: <a href="http://qe-forge.org/gf/project/q-e-gpu/frs/?action=FrsReleaseView&release_id=148" target=_blank
>http://qe-forge.org/gf/project/q-e-gpu/frs/?action=FrsReleaseView&release_id=148</a><BR><BR>For instructions please refer to the README file.<BR><BR><BR>There are few major important news:<BR>- QE-GPU repository has moved to GIT, currently hosted by GitHub (see <a href="http://goo.gl/e8BIld" target=_blank >http://goo.gl/e8BIld</a>)<BR>- new releases (hopefully more often new releases!) will have YY.MM.X versioning number (Ubuntu style, 14.01 means the release of January 2014). A third number X is simply an incrementing minor version number starting from 0.<BR>- the public GitHub repository will contain only released tested code, new developments will occour on another private git repository<BR><BR>Who wants to collaborate in the active development please get in contact with me directly. More information about the process will be provided soon.<BR><BR><BR>Happy computing!<BR><BR>Best Regards,<BR>Filippo<BR><BR>--<BR>Mr. Filippo SPIGA,
M.Sc.<BR>Quantum ESPRESSO Foundation<BR><a href="http://www.linkedin.com/in/filippospiga " target=_blank >http://www.linkedin.com/in/filippospiga </a>~ skype: filippo.spiga<BR><BR>?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert<BR><BR>*****<BR>Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission."<BR><BR>-------------- next part --------------<BR>An HTML attachment was scrubbed...<BR>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20140125/6eb0ee49/attachment-0001.html " target=_blank >http://pwscf.org/pipermail/pw_forum/attachments/20140125/6eb0ee49/attachment-0001.html </a><BR><BR>------------------------------<BR><BR>Message:
12<BR>Date: Sat, 25 Jan 2014 11:45:05 +0800<BR>From: xirainbow <<a ymailto="mailto:nkxirainbow@gmail.com" href="javascript:return">nkxirainbow@gmail.com</a>><BR>Subject: Re: [Pw_forum] SPIN POLARIZATION CALCULATIONS<BR>To: MISSAOUI Jamil <<a ymailto="mailto:missaouijamil@yahoo.co.uk" href="javascript:return">missaouijamil@yahoo.co.uk</a>>, PWSCF Forum<BR> <<a ymailto="mailto:pw_forum@pwscf.org" href="javascript:return">pw_forum@pwscf.org</a>><BR>Message-ID:<BR> <CABBv2WLB3kTFh15x4ukWLVS+v7e+aUjd5AgQ42HPyD==<a ymailto="mailto:vi19UQ@mail.gmail.com" href="javascript:return">vi19UQ@mail.gmail.com</a>><BR>Content-Type: text/plain; charset=ISO-8859-1<BR><BR>Dear Jamil,<BR><BR>> For a spin polarization calculations, for a molecular system,is that we must take into account all the atoms considered in our system with starting_magnetization or just take only one? In the second case,
which atom we must choose with starting_magnetization?<BR><BR> It is up to you. If you do not know, no one else know the answer.<BR> In my experience in crystal calculations, the final<BR>magnetization depends on the initial value. Starting with different<BR>starting_magnetization, I can get para, ferro, or<BR>antiferro-magnetization after scf calculations.<BR><BR>On Fri, Jan 24, 2014 at 5:49 PM, MISSAOUI Jamil<BR><<a ymailto="mailto:missaouijamil@yahoo.co.uk" href="javascript:return">missaouijamil@yahoo.co.uk</a>> wrote:<BR>> Hi,<BR>> I found problems with starting_magnetization, PLEASE, I want answers for<BR>> these questions.<BR>> 1 / For a spin polarization calculations, for a molecular system, is that we<BR>> must take into account all the atoms considered in our system with<BR>> starting_magnetization or just take only one? In the second case, which
atom<BR>> we must choose with starting_magnetization?<BR>> 2 /Which value of starting_magnetization we fix (between -1 and 1) in the<BR>> case of spin polarization calculations, or we need a convergence<BR>> calculations to fix it.?<BR>> Thanks.<BR>> Jamil.<BR>><BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> <a ymailto="mailto:Pw_forum@pwscf.org" href="javascript:return">Pw_forum@pwscf.org</a><BR>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target=_blank >http://pwscf.org/mailman/listinfo/pw_forum</a><BR><BR><BR><BR>-- <BR>____________________________________<BR>Hui Wang<BR>School of physics, Henan University of Science and Technology, Henan, China<BR><BR><BR><BR>------------------------------<BR><BR>_______________________________________________<BR>Pw_forum mailing list<BR><a ymailto="mailto:Pw_forum@pwscf.org" href="javascript:return">Pw_forum@pwscf.org</a><BR><a
href="http://pwscf.org/mailman/listinfo/pw_forum" target=_blank >http://pwscf.org/mailman/listinfo/pw_forum</a><BR><BR>End of Pw_forum Digest, Vol 78, Issue 25<BR>****************************************<BR></td>
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