<div dir="ltr">Hii Apsi<br><div><br>Thank you for answering, all i wanted to say that as i kept initial temperature 1600K for my system, so temperature should reach 1600K at first and then it should come down, as i kept Delta-T= -400.D0 ( for delta-T=50,100 etc system is not converging ),but temperature is shooting up and reaches around 6000K when ion_temperature='Reduce-T' and if I keep ion_temperature='rescale-V' or rescale-T,system doesn't converge, and if i use ion_temperature=berensden or andersen then temperature is reaches 2500K.so my questions are<br>
<br></div><div>1. is it necessary for system to be big enough, to full fill the heating and cooling conditions?<br></div><div>2. How these heating schemes are different as they all have different outcomes ? <br></div><div>
<br><br></div><div>Thanks in advance<br></div><div><br><br><b> </b> <br></div><div><br>
> &control<br>
> calculation='md'<br>
> restart_mode='from_scratch',<br>
> prefix = 'Si'<br>
> pseudo_dir = '/home/metal/Desktop/espresso-<div id=":1zz" class="">5.0.2/pseudo',<br>
> outdir='./',<br>
> dt=10,<br>
> nstep=500,<br>
> disk_io='high'<br>
> /<br>
> &system<br>
> ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1,<br>
> ecutwfc = 35.0, nosym=.true.<br>
> /<br>
> &electrons<br>
> conv_thr = 1.0d-8,<br>
> mixing_beta = 0.7<br>
><br>
> /<br>
> &ions<br>
> ion_dynamics='verlet'<br>
> pot_extrapolation='second-order'<br>
> wfc_extrapolation='second-order'<br>
> ion_temperature='reduce-T'<br>
> tempw=1600.D0<br>
> delta_t=-400.D0<br>
> nraise=20<br>
><br>
> /<br>
> ATOMIC_SPECIES<br>
> Si 28.086 Si.pz-vbc.UPF<br>
><br>
> Si -0.123 -0.123 -0.123<br>
> Si 0.377 0.377 -0.123<br>
> Si 0.377 -0.123 0.377<br>
> Si -0.123 0.377 0.377<br>
> Si 0.123 0.123 0.123<br>
> Si 0.623 0.623 0.123<br>
> Si 0.623 0.123 0.623<br>
> Si 0.123 0.623 0.623<br>
> K_POINTS {automatic}<br>
> 1 1 1 0 0 0<br>
></div><br></div></div><div class="gmail_extra"><br clear="all"><div><div dir="ltr"><div>Anik shrivastava</div>
<div>Senior Research Fellow </div>
<div>Naval Materials Research Lab,DRDO</div>
<div>Mumbai-400085</div>
<div>India</div></div></div>
<br><br><div class="gmail_quote">On Thu, Jun 12, 2014 at 3:30 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Send Pw_forum mailing list submissions to<br>
<a href="mailto:pw_forum@pwscf.org">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 href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br>
<br>
You can reach the person managing the list at<br>
<a href="mailto:pw_forum-owner@pwscf.org">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. Re: Problem in running and saving programmes in pwgui<br>
(siddheshwar chopra)<br>
2. help (Anik Shrivastava)<br>
3. Re: help (Ari P Seitsonen)<br>
4. What is the differences in the three magnetic moments? (Pang Rui)<br>
5. Transmission from PWCOND (Vladislav Borisov)<br>
6. smearing contrib. (-TS) (Uri Argaman)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Wed, 11 Jun 2014 17:16:29 +0530<br>
From: siddheshwar chopra <<a href="mailto:sidhusai@gmail.com">sidhusai@gmail.com</a>><br>
Subject: Re: [Pw_forum] Problem in running and saving programmes in<br>
pwgui<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAMWZ2me69G5AJ3csA7WYxKdvXx2hC7PKmvWukmBw21KsANDFvQ@mail.gmail.com">CAMWZ2me69G5AJ3csA7WYxKdvXx2hC7PKmvWukmBw21KsANDFvQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hello priya,<br>
It seems like root permission issue. Check the permission status..<br>
<br>
Kind Regards,<br>
On Jun 11, 2014 1:32 PM, "priya kaushik" <<a href="mailto:kaushik.priyadarshni@gmail.com">kaushik.priyadarshni@gmail.com</a>><br>
wrote:<br>
<br>
> Hello QE user,<br>
> I am very new to QuamntumEspresso software.i am not able to save input<br>
> file in pWgui.<br>
> Please tell me the necessary conditions and neccesary environment<br>
> variables required for saving and running input file.<br>
><br>
> Following is the which i am getting when saving the pwgui input file<br>
> couldn't open "/usr/local/share/espresso-4.1.2/PWgui-4.1.1/qq/<a href="http://pp.in" target="_blank">pp.in</a>":<br>
> permission denied<br>
> couldn't open "/usr/local/share/espresso-4.1.2/PWgui-4.1.1/qq/<a href="http://pp.in" target="_blank">pp.in</a>":<br>
> permission denied<br>
> while executing<br>
> "open $filename $flag"<br>
> (procedure "::tclu::writeFile" line 11)<br>
> invoked from within<br>
> "::tclu::writeFile $file $OutputContent w "<br>
> (object "::guib::PWmoduleObj1" method "::guib::moduleObj::save" body<br>
> line 3)<br>
> invoked from within<br>
> "save $sfile"<br>
> (object "::guib::PWmoduleObj1" method "::guib::moduleObj::saveAs" body<br>
> line 15)<br>
> invoked from within<br>
> "::guib::PWmoduleObj1 saveAs {{{PW.X Input Files} {*.<a href="http://pw.in" target="_blank">pw.in</a> *.pw.inp}}<br>
> {{Input Files} {*.in *.inp} }<br>
> {{All Files} * ..."<br>
> (in namespace eval "::guib" script line 1)<br>
> invoked from within<br>
> "namespace eval ::guib [list $moduleObj saveAs $fileTypes]"<br>
> (object "::gUI0" method "::guib::GUI::saveAs" body line 8)<br>
> invoked from within<br>
> "saveAs"<br>
> (object "::gUI0" method "::guib::GUI::save" body line 7)<br>
> invoked from within<br>
> "::gUI0 save"<br>
> (in namespace inscope "::guib::GUI" script line 1)<br>
> invoked from within<br>
> "namespace inscope ::guib::GUI {::gUI0 save}"<br>
> invoked from within<br>
> ".gui0.shellchildsite.menubar.menubar.file.menu invoke active"<br>
> ("uplevel" body line 1)<br>
> invoked from within<br>
> "uplevel #0 [list $w invoke active]"<br>
> (procedure "tk::MenuInvoke" line 50)<br>
> invoked from within<br>
> "tk::MenuInvoke .gui0.shellchildsite.menubar.menubar.file.menu 1"<br>
> (command bound to the event)<br>
><br>
><br>
><br>
> Regards<br>
> Priya<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">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>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20140611/9b978173/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20140611/9b978173/attachment-0001.html</a><br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Wed, 11 Jun 2014 18:58:16 +0530<br>
From: Anik Shrivastava <<a href="mailto:anikshrivastava05@gmail.com">anikshrivastava05@gmail.com</a>><br>
Subject: [Pw_forum] help<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAH_pNQy2aP1zktjiThouRFpRqwufPdA8BWGJCsCoczNkrkw-bw@mail.gmail.com">CAH_pNQy2aP1zktjiThouRFpRqwufPdA8BWGJCsCoczNkrkw-bw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all<br>
The program mentioned below is for heating and quenching of cooling, i have<br>
some question regarding this, please tell me what mistake am i doing.<br>
<br>
1This system doesn't quench and show higher temperature at the end,say<br>
initial temp is 1600K and, End temperature is around 6000K, when is using<br>
'reduced-T' ,and around 2500K when berendsen is used, except these two, if<br>
i use any different way i.e rescaling etc. then system would not be<br>
converge,<br>
<br>
*why?*<br>
2.If i choose deltaT and nraise less than 400 and 20 respectively then<br>
system doesn't converge ????<br>
<br>
<br>
Thanks in advance<br>
<br>
<br>
<br>
&control<br>
calculation='md'<br>
restart_mode='from_scratch',<br>
prefix = 'Si'<br>
pseudo_dir = '/home/metal/Desktop/espresso-5.0.2/pseudo',<br>
outdir='./',<br>
dt=10,<br>
nstep=500,<br>
disk_io='high'<br>
/<br>
&system<br>
ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1,<br>
ecutwfc = 35.0, nosym=.true.<br>
/<br>
&electrons<br>
conv_thr = 1.0d-8,<br>
mixing_beta = 0.7<br>
<br>
/<br>
&ions<br>
ion_dynamics='verlet'<br>
pot_extrapolation='second-order'<br>
wfc_extrapolation='second-order'<br>
ion_temperature='reduce-T'<br>
tempw=1600.D0<br>
delta_t=-400.D0<br>
nraise=20<br>
<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.086 Si.pz-vbc.UPF<br>
<br>
Si -0.123 -0.123 -0.123<br>
Si 0.377 0.377 -0.123<br>
Si 0.377 -0.123 0.377<br>
Si -0.123 0.377 0.377<br>
Si 0.123 0.123 0.123<br>
Si 0.623 0.623 0.123<br>
Si 0.623 0.123 0.623<br>
Si 0.123 0.623 0.623<br>
K_POINTS {automatic}<br>
1 1 1 0 0 0<br>
<br>
<br>
<br>
Anik shrivastava<br>
Senior Research Fellow<br>
Naval Materials Research Lab,DRDO<br>
Mumbai-400085<br>
India<br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20140611/d30b249b/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20140611/d30b249b/attachment-0001.html</a><br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Wed, 11 Jun 2014 19:15:42 +0200 (CEST)<br>
From: Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a>><br>
Subject: Re: [Pw_forum] help<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:alpine.LSU.2.00.1406111908460.57549@pcihserv.uzh.ch">alpine.LSU.2.00.1406111908460.57549@pcihserv.uzh.ch</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
<br>
Dear Anik shrivastava,<br>
<br>
I do not fully understand your questions, but small comments: So far as<br>
I remember the system of eight atoms of silicon is not stable in the<br>
diaomd structure if using only the Gamma point; this might thus lead to<br>
an increase of the ionic temperature. If the ionic temperature is very<br>
high, like 6000 K, the system is probably metallic and a fractional<br>
occupation should be used (and possibly a smaller 'mixing_beta').<br>
<br>
I would start by trying to increase the size of the system or the number<br>
of k points - preferably the former, as that would lead to a bit more<br>
physical dynamics. I would also try reducing the value of 'delta_t', as<br>
400 K sounds quite a lot to me.<br>
<br>
Greetings from Zurich,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich<br>
Tel: <a href="tel:%2B41%2044%2063%2054%20497" value="+41446354497">+41 44 63 54 497</a> / Mobile: <a href="tel:%2B41%2079%2071%2090%20935" value="+41797190935">+41 79 71 90 935</a><br>
<br>
<br>
On Wed, 11 Jun 2014, Anik Shrivastava wrote:<br>
<br>
> Dear all<br>
> The program mentioned below is for heating and quenching of cooling, i have<br>
> some question regarding this, please tell me what mistake am i doing.<br>
><br>
> 1This system doesn't quench and show higher temperature at the end,say<br>
> initial temp is 1600K and, End temperature is around 6000K, when is using<br>
> 'reduced-T' ,and around 2500K when berendsen is used, except these two, if i<br>
> use any different way i.e rescaling etc. then system would not be converge,<br>
> why?<br>
><br>
> 2.If i choose deltaT and nraise less than 400 and 20 respectively then<br>
> system doesn't converge ????<br>
><br>
><br>
> Thanks in advance<br>
><br>
> &control<br>
> calculation='md'<br>
> restart_mode='from_scratch',<br>
> prefix = 'Si'<br>
> pseudo_dir = '/home/metal/Desktop/espresso-5.0.2/pseudo',<br>
> outdir='./',<br>
> dt=10,<br>
> nstep=500,<br>
> disk_io='high'<br>
> /<br>
> &system<br>
> ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1,<br>
> ecutwfc = 35.0, nosym=.true.<br>
> /<br>
> &electrons<br>
> conv_thr = 1.0d-8,<br>
> mixing_beta = 0.7<br>
><br>
> /<br>
> &ions<br>
> ion_dynamics='verlet'<br>
> pot_extrapolation='second-order'<br>
> wfc_extrapolation='second-order'<br>
> ion_temperature='reduce-T'<br>
> tempw=1600.D0<br>
> delta_t=-400.D0<br>
> nraise=20<br>
><br>
> /<br>
> ATOMIC_SPECIES<br>
> Si 28.086 Si.pz-vbc.UPF<br>
><br>
> Si -0.123 -0.123 -0.123<br>
> Si 0.377 0.377 -0.123<br>
> Si 0.377 -0.123 0.377<br>
> Si -0.123 0.377 0.377<br>
> Si 0.123 0.123 0.123<br>
> Si 0.623 0.623 0.123<br>
> Si 0.623 0.123 0.623<br>
> Si 0.123 0.623 0.623<br>
> K_POINTS {automatic}<br>
> 1 1 1 0 0 0<br>
><br>
><br>
><br>
> Anik shrivastava<br>
> Senior Research Fellow<br>
> Naval Materials Research Lab,DRDO<br>
> Mumbai-400085<br>
> India<br>
><br>
><br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Thu, 12 Jun 2014 02:54:18 +0800<br>
From: Pang Rui <<a href="mailto:pang.r@sustc.edu.cn">pang.r@sustc.edu.cn</a>><br>
Subject: [Pw_forum] What is the differences in the three magnetic<br>
moments?<br>
To: <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:179225815c50107e2577a4be294658f8@127.0.0.1">179225815c50107e2577a4be294658f8@127.0.0.1</a>><br>
Content-Type: text/plain; charset=UTF-8<br>
<br>
Dear all<br>
I found if the Hubbard term was swiched on, there would be data of atomic<br>
magnetic moments in the *.out file. So does the noncolinear term. And as<br>
the userguide suggests, the magnetic moments can be calculated with<br>
projwfc.x. after a spin polarized calculation.<br>
So What is the difference in these three magnetic moments? Which one<br>
should be used?<br>
<br>
Best wishes<br>
Pang Rui<br>
<br>
--<br>
Department of Physics, South University of Science and Technology of China<br>
<br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Thu, 12 Jun 2014 08:38:31 +0200<br>
From: Vladislav Borisov <<a href="mailto:vborisov@mpi-halle.mpg.de">vborisov@mpi-halle.mpg.de</a>><br>
Subject: [Pw_forum] Transmission from PWCOND<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:e99409ee66e329da56c59effeb2a7df3@mpi-halle.mpg.de">e99409ee66e329da56c59effeb2a7df3@mpi-halle.mpg.de</a>><br>
Content-Type: text/plain; charset=UTF-8; format=flowed<br>
<br>
Dear all,<br>
<br>
I calculate the spin-polarized transmission for a tunnel junction<br>
using the PWCOND code. The calculation is performed for each k-point<br>
in the irreducible part of the Brillouin Zone separately.<br>
At the end of each output file one sees the contributions to the<br>
transmission from different propagating states (an example is shown<br>
below for the 5.0.1 version of the code).<br>
<br>
************************************************************<br>
The input for PWCOND:<br>
<br>
&inputcond<br>
outdir = '/scratch/vborisov/tmp/test/',<br>
prefixl = 'lead',<br>
prefixs = 'scat',<br>
tran_file = 'T-k1.Ef'<br>
ikind = 1,<br>
iofspin = 1,<br>
energy0 = 0.00d0,<br>
denergy = -0.01d0,<br>
ewind = 2.d0,<br>
epsproj = 1.d-7,<br>
delgep = 1.d-7,<br>
cutplot = 3.d0,<br>
nz1 = 22,<br>
bds = 9.667070904<br>
/<br>
1<br>
0.00347222 0.00694445 1<br>
1<br>
<br>
<br>
A part of the output:<br>
<br>
--- E-Ef = 0.0000000 k = 0.0034722 0.0069444<br>
--- ie = 1 ik = 1<br>
Nchannels of the left tip = 1<br>
Right moving states:<br>
k1(2pi/a) k2(2pi/a) E-Ef (eV)<br>
-0.3924556 0.0000000 0.0000000<br>
Left moving states:<br>
k1(2pi/a) k2(2pi/a) E-Ef (eV)<br>
0.3924556 0.0000000 0.0000000<br>
<br>
to transmit<br>
Band j to band i transmissions and reflections:<br>
j i |T_ij|^2 |R_ij|^2<br>
<br>
1 --> 1 0.00014 0.99986<br>
Total T_j, R_j = 0.00014 0.99986<br>
<br>
E-Ef(ev), T = 0.0000000 0.0001402<br>
Eigenchannel decomposition:<br>
# 1 0.00000 0.00014<br>
1.00000<br>
T_tot 0.00000 0.28041E-03<br>
<br>
************************************************************<br>
<br>
From this output, one would conclude that the transmission for<br>
this k-point equals 0.1402E-03. However, after this result comes<br>
also the eigenchannel decomposition and the T_tot value, which<br>
is twice as large and equals 0.28041E-03. The same behavior is<br>
observed for every other k-point. However, this discrepancy<br>
does not appear for the CVS version of the code.<br>
<br>
Where does this factor of 2 come from in the older version?<br>
Do the values of T_tot in these two versions always differ<br>
by the same factor of 2?<br>
<br>
I would very much appreciate any assistance with this problem.<br>
<br>
<br>
With kind regards,<br>
Vladislav Borisov<br>
<br>
Max Planck Institute of Microstructure Physics<br>
Weinberg 2, 06120, Halle (Saale), Germany<br>
Tel No: +49 345 5525448<br>
Fax No: +49 345 5525446<br>
Email: <a href="mailto:vborisov@mpi-halle.mpg.de">vborisov@mpi-halle.mpg.de</a><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Thu, 12 Jun 2014 11:37:04 +0300<br>
From: Uri Argaman <<a href="mailto:argamanu@post.bgu.ac.il">argamanu@post.bgu.ac.il</a>><br>
Subject: [Pw_forum] smearing contrib. (-TS)<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CA+6Rk3xHUpJvEWTK1-0vxptUJ-TQ9t=YJhwG=<a href="mailto:c3sbRAqhnyJjg@mail.gmail.com">c3sbRAqhnyJjg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear QE users and developers<br>
I am doing calculations with QE of omega phase of titanium (hexagonal phase<br>
with 3 atoms per primitive unit cell). I am doing this calculations with<br>
both Methfessel-Paxton and Fermi-Dirac smearing. In both calculations I<br>
have got negative entropy (from PW output):<br>
with Methfessel-Paxton Smearing:<br>
smearing contrib. (-TS) = 0.00007877 Ry<br>
and with Fermi-Dirac smearing:<br>
smearing contrib. (-TS) = 0.00000254 Ry<br>
why does it happen?<br>
<br>
best regards<br>
Uri Argaman<br>
Ben-Gurion University<br>
Israel<br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20140612/d778b35c/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20140612/d778b35c/attachment-0001.html</a><br>
<br>
------------------------------<br>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">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 83, Issue 12<br>
****************************************<br>
</blockquote></div><br></div>