<div dir="ltr"><div><br></div><div><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">> from cdiaghg : error # 99</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">> 1069 diagonalization (ZHEGV*) failed</span><br style="font-family:arial,sans-serif;font-size:13px"><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">see point 5.6 of the FAQ</span><br style="font-family:arial,sans-serif;font-size:13px"><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">P.</span><br>
</div><div><br></div>Hello,<div><br></div><div>Thank you for the reply. I have actually looked at the FAQ and looked at all possible sources error. But was still unable to figure it out. I will look at it again and let you know.</div>
<div><br></div><div style>Thanks for the reply,</div><div style>kopinjol </div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Jan 4, 2013 at 11:55 AM, <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>
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To subscribe or unsubscribe via the World Wide Web, visit<br>
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or, via email, send a message with subject or body 'help' to<br>
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<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: Titanium Pseudopotential (Paolo Giannozzi)<br>
2. Re: Problems computing Cholesky (Paolo Giannozzi)<br>
3. Re: Error in 'nscf' calculation " from cdiaghg :<br>
diagonalization (ZHEGV*) failed" (Paolo Giannozzi)<br>
4. Re: execution problem when compiling with openmp and ifort<br>
(Paolo Giannozzi)<br>
5. Re: local and global minimums in relaxation (Paolo Giannozzi)<br>
6. Re: svn espresso - segmentation fault in file set_irr.f90<br>
(Paolo Giannozzi)<br>
7. Re: svn espresso - segmentation fault in file set_irr.f90<br>
(Bramha Pandey)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 4 Jan 2013 16:43:08 +0100<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] Titanium Pseudopotential<br>
To: Iwan Darmadi <<a href="mailto:iwan_darmadi@rocketmail.com">iwan_darmadi@rocketmail.com</a>>, PWSCF Forum<br>
<<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:88783F1B-F012-4065-A439-028D1146D4A5@democritos.it">88783F1B-F012-4065-A439-028D1146D4A5@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed<br>
<br>
<br>
On Jan 2, 2013, at 8:06 , Iwan Darmadi wrote:<br>
<br>
> 1) Why occupation of 3d in the UPF is 1, not 2 instead (according<br>
> to Ti electron conf.) ?<br>
<br>
because the ground-state electronic configuration is not the only one<br>
that can<br>
be used to generate a pseudopotential. One can use excited or ionic<br>
configurations<br>
as well.<br>
<br>
> 2) In case I want to insert ion Ti4+ into my crystal system, how<br>
> could I assure<br>
> that the Ti pseudopotential is in 4+ ion state, not 3+ state ?<br>
<br>
you cannot. The Ti pseudoatom will have the electronic configuration<br>
it likes,<br>
which may or may not be the one you like<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of 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>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Fri, 4 Jan 2013 17:08:46 +0100<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] Problems computing Cholesky<br>
To: "Roberto G. A. Veiga" <<a href="mailto:raveiga@yahoo.com">raveiga@yahoo.com</a>>, PWSCF Forum<br>
<<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:C66F5885-C8CF-43DD-B6F6-10132EA58B64@democritos.it">C66F5885-C8CF-43DD-B6F6-10132EA58B64@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; format=flowed<br>
<br>
<br>
On Jan 4, 2013, at 11:15 , Roberto G. A. Veiga wrote:<br>
<br>
> problems computing cholesky<br>
<br>
see point 5.6 of the FAQ<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Fri, 4 Jan 2013 17:09:28 +0100<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] Error in 'nscf' calculation " from cdiaghg :<br>
diagonalization (ZHEGV*) failed"<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:274723CD-6843-4B49-BCB9-DD759AB4B529@democritos.it">274723CD-6843-4B49-BCB9-DD759AB4B529@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; format=flowed<br>
<br>
<br>
On Jan 2, 2013, at 7:11 , Kopinjol Baishya wrote:<br>
<br>
> from cdiaghg : error # 99<br>
> 1069 diagonalization (ZHEGV*) failed<br>
<br>
see point 5.6 of the FAQ<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Fri, 4 Jan 2013 18:32:03 +0100<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] execution problem when compiling with openmp<br>
and ifort<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:E768D678-6EB0-428D-9C51-FF0C0A03E282@democritos.it">E768D678-6EB0-428D-9C51-FF0C0A03E282@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed<br>
<br>
<br>
On Jan 2, 2013, at 14:39 , eitan eidelstein wrote:<br>
<br>
> If I add --enable-openmp to the configure flags then examples<br>
> 6,7,11 crashes<br>
<br>
it works for me<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Fri, 4 Jan 2013 18:37:40 +0100<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] local and global minimums in relaxation<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:BB6AB833-C2EC-4082-8DF0-F9B00721B82F@democritos.it">BB6AB833-C2EC-4082-8DF0-F9B00721B82F@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed<br>
<br>
<br>
On Dec 27, 2012, at 17:44 , Mike Marchywka wrote:<br>
<br>
> what is neglected by trying to find a static ground state and<br>
> ignoring any fluctuations?<br>
<br>
vibrational entropy ...<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Fri, 4 Jan 2013 18:39:19 +0100<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] svn espresso - segmentation fault in file<br>
set_irr.f90<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:6111D569-1839-4DED-BB32-53825175FD89@democritos.it">6111D569-1839-4DED-BB32-53825175FD89@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; format=flowed<br>
<br>
<br>
On Dec 31, 2012, at 15:39 , Bramha Pandey wrote:<br>
<br>
> Same problem i am facing in latest svn v.5.0.2 (svn rev. 9735).<br>
<br>
funny: the latest revision is 9400 or so, are you 300 revisions ahead?<br>
<br>
> Please Show me the ray of hope to tackle with this problem<br>
<br>
not sure it is a ray of hope or not, but it works for me.<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of 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>
<br>
------------------------------<br>
<br>
Message: 7<br>
Date: Fri, 4 Jan 2013 23:25:54 +0530<br>
From: Bramha Pandey <<a href="mailto:pandey.bramha@gmail.com">pandey.bramha@gmail.com</a>><br>
Subject: Re: [Pw_forum] svn espresso - segmentation fault in file<br>
set_irr.f90<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAC2dNGH5AQreVH8UqWTXTGj86VBxfXZhbzB2TTPWvRGKsQUBqQ@mail.gmail.com">CAC2dNGH5AQreVH8UqWTXTGj86VBxfXZhbzB2TTPWvRGKsQUBqQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear Sir, i am sorry for my funny question but i have written what i<br>
observed in output of phonon code. This is the example01 in phonon code<br>
which is stop by segmentation fault.<br>
<br>
Program PHONON v.5.0.2 (svn rev. 9735) starts on 31Dec2012 at 19:34:44<br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",<br>
in publications or presentations arising from this work. More details<br>
at<br>
<a href="http://www.quantum-espresso.org/quote.php" target="_blank">http://www.quantum-espresso.org/quote.php</a><br>
<br>
Serial version<br>
<br>
Ultrasoft (Vanderbilt) Pseudopotentials<br>
<br>
Info: using nr1, nr2, nr3 values from input<br>
<br>
Info: using nr1s, nr2s, nr3s values from input<br>
<br>
IMPORTANT: XC functional enforced from input :<br>
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)<br>
EXX-fraction = 0.00<br>
Any further DFT definition will be discarded<br>
Please, verify this is what you really want<br>
<br>
<br>
G-vector sticks info<br>
--------------------<br>
sticks: dense smooth PW G-vecs: dense smooth PW<br>
Sum 253 253 85 2733 2733 531<br>
<br>
<br>
Calculation of q = 1.0000000 0.0000000 0.0000000<br>
<br>
G-vector sticks info<br>
--------------------<br>
sticks: dense smooth PW G-vecs: dense smooth PW<br>
Sum 253 253 109 2733 2733 725<br>
<br>
<br>
<br>
bravais-lattice index = 2<br>
lattice parameter (alat) = 10.2000 a.u.<br>
unit-cell volume = 265.3020 (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 = 18.0000 Ry<br>
charge density cutoff = 72.0000 Ry<br>
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)<br>
EXX-fraction = 0.00<br>
<br>
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000<br>
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br>
<br>
crystal axes: (cart. coord. in units of alat)<br>
a(1) = ( -0.500000 0.000000 0.500000 )<br>
a(2) = ( 0.000000 0.500000 0.500000 )<br>
a(3) = ( -0.500000 0.500000 0.000000 )<br>
<br>
reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
b(1) = ( -1.000000 -1.000000 1.000000 )<br>
b(2) = ( 1.000000 1.000000 1.000000 )<br>
b(3) = ( -1.000000 1.000000 -1.000000 )<br>
<br>
<br>
PseudoPot. # 1 for Si read from file:<br>
/home/bramha/espresso/pseudo/Si.pz-vbc.UPF<br>
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78<br>
Pseudo is Norm-conserving, Zval = 4.0<br>
Generated by new atomic code, or converted to UPF format<br>
Using radial grid of 431 points, 2 beta functions with:<br>
l(1) = 0<br>
l(2) = 1<br>
<br>
atomic species valence mass pseudopotential<br>
Si 4.00 28.08000 Si( 1.00)<br>
<br>
48 Sym. Ops., with inversion, found<br>
<br>
<br>
<br>
Cartesian axes<br>
<br>
site n. atom positions (alat units)<br>
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000<br>
)<br>
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000<br>
)<br>
<br>
number of k points= 40<br>
cart. coord. in units 2pi/alat<br>
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000<br>
k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000<br>
k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000<br>
k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000<br>
k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000<br>
k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000<br>
k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000<br>
k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000<br>
k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000<br>
k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000<br>
k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000<br>
k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000<br>
k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000<br>
k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000<br>
k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000<br>
k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000<br>
k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000<br>
k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000<br>
k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000<br>
k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000<br>
k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000<br>
k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000<br>
k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000<br>
k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000<br>
k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000<br>
k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000<br>
k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000<br>
k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000<br>
k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000<br>
k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000<br>
k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000<br>
k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000<br>
k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000<br>
k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000<br>
k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000<br>
k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000<br>
k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000<br>
k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000<br>
k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000<br>
k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000<br>
<br>
Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)<br>
<br>
Largest allocated arrays est. size (Mb) dimensions<br>
Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4)<br>
NL pseudopotentials 0.04 Mb ( 350, 8)<br>
Each V/rho on FFT grid 0.12 Mb ( 8000)<br>
Each G-vector array 0.02 Mb ( 2733)<br>
G-vector shells 0.00 Mb ( 65)<br>
Largest temporary arrays est. size (Mb) dimensions<br>
Auxiliary wavefunctions 0.09 Mb ( 350, 16)<br>
Each subspace H/S matrix 0.00 Mb ( 16, 16)<br>
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)<br>
<br>
The potential is recalculated from file :<br>
/home/bramha/tmp/_ph0/si.save/charge-density.dat<br>
<br>
Starting wfc are 8 atomic wfcs<br>
<br>
total cpu time spent up to now is 0.0 secs<br>
<br>
per-process dynamical memory: 1.6 Mb<br>
<br>
Band Structure Calculation<br>
Davidson diagonalization with overlap<br>
<br>
ethr = 1.25E-10, avg # of iterations = 11.6<br>
<br>
total cpu time spent up to now is 1.7 secs<br>
<br>
End of band structure calculation<br>
<br>
k = 0.1250 0.1250 0.1250 band energies (ev):<br>
<br>
-5.6039 4.6468 5.9568 5.9568<br>
<br>
k = 1.1250 0.1250 0.1250 band energies (ev):<br>
<br>
-2.4615 -0.5936 2.7226 3.5069<br>
<br>
k = 0.1250 0.1250 0.3750 band energies (ev):<br>
<br>
-5.0584 3.0175 4.9012 4.9910<br>
<br>
k = 1.1250 0.1250 0.3750 band energies (ev):<br>
<br>
-2.2719 -0.7033 2.0784 3.2106<br>
<br>
k = 0.1250 0.1250 0.6250 band energies (ev):<br>
<br>
-3.9883 1.3106 3.5165 3.9919<br>
<br>
k = 1.1250 0.1250 0.6250 band energies (ev):<br>
<br>
-2.2719 -0.7033 2.0784 3.2106<br>
<br>
k = 0.1250 0.1250 0.8750 band energies (ev):<br>
<br>
-2.4615 -0.5936 2.7226 3.5069<br>
<br>
k = 1.1250 0.1250 0.8750 band energies (ev):<br>
<br>
-2.4615 -0.5936 2.7226 3.5069<br>
<br>
k = 0.1250 0.3750 0.3750 band energies (ev):<br>
<br>
-4.5395 1.5909 3.8905 5.4637<br>
<br>
k = 1.1250 0.3750 0.3750 band energies (ev):<br>
<br>
-2.8220 -0.4390 2.1614 4.3230<br>
<br>
k = 0.1250 0.3750 0.6250 band energies (ev):<br>
<br>
-3.5490 0.3751 2.8565 4.2745<br>
<br>
k = 1.1250 0.3750 0.6250 band energies (ev):<br>
<br>
-3.5490 0.3751 2.8565 4.2745<br>
<br>
k = 0.1250 0.3750 0.8750 band energies (ev):<br>
<br>
-2.2719 -0.7033 2.0784 3.2106<br>
<br>
k = 1.1250 0.3750 0.8750 band energies (ev):<br>
<br>
-3.9883 1.3106 3.5165 3.9919<br>
<br>
k = 0.1250 0.6250 0.6250 band energies (ev):<br>
<br>
-2.8220 -0.4390 2.1614 4.3230<br>
<br>
k = 1.1250 0.6250 0.6250 band energies (ev):<br>
<br>
-4.5395 1.5909 3.8905 5.4637<br>
<br>
k = 0.3750 0.3750 0.3750 band energies (ev):<br>
<br>
-4.0849 0.2304 5.1432 5.1432<br>
<br>
k = 1.3750 0.3750 0.3750 band energies (ev):<br>
<br>
-3.3346 -0.5842 3.9340 4.6556<br>
<br>
k = 0.3750 0.3750 0.6250 band energies (ev):<br>
<br>
-3.3346 -0.5842 3.9340 4.6556<br>
<br>
k = 1.3750 0.3750 0.6250 band energies (ev):<br>
<br>
-3.3346 -0.5842 3.9340 4.6556<br>
<br>
k = 0.3750 0.1250 0.1250 band energies (ev):<br>
<br>
-5.0584 3.0175 4.9012 4.9910<br>
<br>
k = 1.3750 0.1250 0.1250 band energies (ev):<br>
<br>
-3.9883 1.3106 3.5165 3.9919<br>
<br>
k = 0.6250 0.1250 0.1250 band energies (ev):<br>
<br>
-3.9883 1.3106 3.5165 3.9919<br>
<br>
k = 1.6250 0.1250 0.1250 band energies (ev):<br>
<br>
-5.0584 3.0175 4.9012 4.9910<br>
<br>
k = 0.8750 0.1250 0.1250 band energies (ev):<br>
<br>
-2.4615 -0.5936 2.7226 3.5069<br>
<br>
k = 1.8750 0.1250 0.1250 band energies (ev):<br>
<br>
-5.6039 4.6468 5.9568 5.9568<br>
<br>
k = 0.3750 0.3750 0.1250 band energies (ev):<br>
<br>
-4.5395 1.5909 3.8905 5.4637<br>
<br>
k = 1.3750 0.3750 0.1250 band energies (ev):<br>
<br>
-3.5490 0.3751 2.8565 4.2745<br>
<br>
k = 0.3750 0.6250 0.1250 band energies (ev):<br>
<br>
-3.5490 0.3751 2.8565 4.2745<br>
<br>
k = 1.3750 0.6250 0.1250 band energies (ev):<br>
<br>
-2.8220 -0.4390 2.1614 4.3230<br>
<br>
k = 0.6250 0.1250 0.3750 band energies (ev):<br>
<br>
-3.5490 0.3751 2.8565 4.2745<br>
<br>
k = 1.6250 0.1250 0.3750 band energies (ev):<br>
<br>
-4.5395 1.5909 3.8905 5.4637<br>
<br>
k = 0.3750 0.8750 0.1250 band energies (ev):<br>
<br>
-2.2719 -0.7033 2.0784 3.2106<br>
<br>
k = 1.3750 0.8750 0.1250 band energies (ev):<br>
<br>
-2.2719 -0.7033 2.0784 3.2106<br>
<br>
k = 0.8750 0.1250 0.3750 band energies (ev):<br>
<br>
-2.2719 -0.7033 2.0784 3.2106<br>
<br>
k = 1.8750 0.1250 0.3750 band energies (ev):<br>
<br>
-5.0584 3.0175 4.9012 4.9910<br>
<br>
k = 0.6250 0.6250 0.1250 band energies (ev):<br>
<br>
-2.8220 -0.4390 2.1614 4.3230<br>
<br>
k = 1.6250 0.6250 0.1250 band energies (ev):<br>
<br>
-3.5490 0.3751 2.8565 4.2745<br>
<br>
k = 0.6250 0.3750 0.3750 band energies (ev):<br>
<br>
-3.3346 -0.5842 3.9340 4.6556<br>
<br>
k = 1.6250 0.3750 0.3750 band energies (ev):<br>
<br>
-4.0849 0.2304 5.1432 5.1432<br>
<br>
Writing output data file si.save<br>
<br>
<br>
<br>
<br>
bravais-lattice index = 2<br>
lattice parameter (alat) = 10.2000 a.u.<br>
unit-cell volume = 265.3020 (a.u.)^3<br>
number of atoms/cell = 2<br>
number of atomic types = 1<br>
kinetic-energy cut-off = 18.0000 Ry<br>
charge density cut-off = 72.0000 Ry<br>
convergence threshold = 1.0E-14<br>
beta = 0.7000<br>
number of iterations used = 4<br>
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)<br>
EXX-fraction = 0.00<br>
<br>
<br>
celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000<br>
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000<br>
<br>
crystal axes: (cart. coord. in units of alat)<br>
a(1) = ( -0.5000 0.0000 0.5000 )<br>
a(2) = ( 0.0000 0.5000 0.5000 )<br>
a(3) = ( -0.5000 0.5000 0.0000 )<br>
<br>
reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
b(1) = ( -1.0000 -1.0000 1.0000 )<br>
b(2) = ( 1.0000 1.0000 1.0000 )<br>
b(3) = ( -1.0000 1.0000 -1.0000 )<br>
<br>
<br>
Atoms inside the unit cell:<br>
<br>
Cartesian axes<br>
<br>
site n. atom mass positions (alat units)<br>
1 Si 28.0800 tau( 1) = ( 0.00000 0.00000<br>
0.00000 )<br>
2 Si 28.0800 tau( 2) = ( 0.25000 0.25000<br>
0.25000 )<br>
<br>
Computing dynamical matrix for<br>
q = ( 1.0000000 0.0000000 0.0000000 )<br>
<br>
17 Sym.Ops. (with q -> -q+G )<br>
<br>
<br>
G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)<br>
number of k points= 40<br>
cart. coord. in units 2pi/alat<br>
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000<br>
k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000<br>
k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000<br>
k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000<br>
k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000<br>
k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000<br>
k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000<br>
k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000<br>
k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000<br>
k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000<br>
k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000<br>
k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000<br>
k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000<br>
k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000<br>
k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000<br>
k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000<br>
k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000<br>
k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000<br>
k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000<br>
k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000<br>
k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000<br>
k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000<br>
k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000<br>
k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000<br>
k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000<br>
k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000<br>
k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000<br>
k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000<br>
k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000<br>
k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000<br>
k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000<br>
k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000<br>
k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000<br>
k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000<br>
k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000<br>
k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000<br>
k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000<br>
k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000<br>
k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000<br>
k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000<br>
<br>
PseudoPot. # 1 for Si read from file:<br>
/home/bramha/espresso/pseudo/Si.pz-vbc.UPF<br>
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78<br>
Pseudo is Norm-conserving, Zval = 4.0<br>
Generated by new atomic code, or converted to UPF format<br>
Using radial grid of 431 points, 2 beta functions with:<br>
l(1) = 0<br>
l(2) = 1<br>
<br>
<br>
Atomic displacements:<br>
There are 3 irreducible representations<br>
<br>
Representation 1 2 modes - To be done<br>
<br>
Representation 2 2 modes - To be done<br>
<br>
Representation 3 2 modes - To be done<br>
<br>
<br>
<br>
Alpha used in Ewald sum = 0.7000<br>
PHONON : 2.32s CPU 2.43s WALL<br>
<br>
<br>
<br>
Representation # 1 modes # 1 2<br>
<br>
Self-consistent Calculation<br>
<br>
On Fri, Jan 4, 2013 at 11:09 PM, Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>>wrote:<br>
<br>
><br>
> On Dec 31, 2012, at 15:39 , Bramha Pandey wrote:<br>
><br>
> > Same problem i am facing in latest svn v.5.0.2 (svn rev. 9735).<br>
><br>
> funny: the latest revision is 9400 or so, are you 300 revisions ahead?<br>
><br>
> > Please Show me the ray of hope to tackle with this problem<br>
><br>
> not sure it is a ray of hope or not, but it works for me.<br>
><br>
> P.<br>
> ---<br>
> Paolo Giannozzi, Dept of 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>
> 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>
<br>
<br>
<br>
--<br>
Thanks and Regards<br>
Bramha Prasad Pandey<br>
Indian School of Mines(ISM)<br>
Dhanbad, INDIA.<br>
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</blockquote></div><br></div>