<br clear="all">~Best Regards<br>...........................................................<br>Sanjay D. Gupta<br>Research Fellow<br>Department of Physics,<br>Bhavnagar University, Bhavnagar-364 022<br>Gujarat, Mobile-9879666643<br>
<a href="mailto:email%3Aguptasanjay_56@yahoo.co.in" target="_blank">email:guptasanjay_56@yahoo.co.in</a><br>...........................................................<br>
<br><br><div class="gmail_quote">On Sun, Sep 4, 2011 at 6:07 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="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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Today's Topics:<br>
<br>
1. Problem while Reading celldm of triclinic structure<br>
(Sanjay D. Gupta)<br>
2. Re: Problem while Reading celldm of triclinic structure<br>
(Paolo Giannozzi)<br>
3. problems with the new Martins-Troullier O pseudo<br>
(<a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</a>)<br>
4. about PWscf PP generation (Robin H)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sun, 4 Sep 2011 14:30:17 +0530<br>
From: "Sanjay D. Gupta" <<a href="mailto:guptasanjay.56@gmail.com">guptasanjay.56@gmail.com</a>><br>
Subject: [Pw_forum] Problem while Reading celldm of triclinic<br>
structure<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAOPqkQZS_iw-0rO1GCMRc1BDeOLoO%2BozW4oJJoXQ2RfA7_Gk3w@mail.gmail.com">CAOPqkQZS_iw-0rO1GCMRc1BDeOLoO+ozW4oJJoXQ2RfA7_Gk3w@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear,<br>
Dear QE professionals,<br>
I am running a scf calcuation for triclinic strcture but while reading<br>
input file it shows<br>
"Bad data for namelist object celldm<br>
Bad data for namelist object celldm"<br>
<br>
But program running without any error and giving output without considering<br>
the celldm(4) and celldm(5) from the input file.<br>
<br>
Here with i am pasting the output portion of reading the name list and<br>
input file.<br>
<br>
**************************************************<br>
Part of out put program<br>
<br>
<br>
Program PWSCF v.4.3 starts on 4Sep2011 at 14:17:47<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/wiki/index.php/Citing_Quantum-ESPRESSO" target="_blank">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br>
Parallel version (MPI), running on 4 processors<br>
R & G space division: proc/pool = 4<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>
Subspace diagonalization in iterative solution of the eigenvalue<br>
problem:<br>
a serial algorithm will be used<br>
<br>
<br>
Stick Mesh<br>
----------<br>
nst = 3101, nstw = 449, nsts = 1537<br>
<a href="http://n.st" target="_blank">n.st</a> n.stw n.sts n.g <a href="http://n.gw" target="_blank">n.gw</a> <a href="http://n.gs" target="_blank">n.gs</a><br>
min 775 112 384 30335 1673 10698<br>
max 776 113 385 30338 1674 10713<br>
3101 449 1537 121343 6695 42829<br>
<br>
<br>
<br>
bravais-lattice index = 14<br>
lattice parameter (a_0) = 8.8896 a.u.<br>
unit-cell volume = 897.7308 (a.u.)^3<br>
number of atoms/cell = 6<br>
number of atomic types = 3<br>
number of electrons = 49.00<br>
number of Kohn-Sham states= 30<br>
kinetic-energy cutoff = 50.0000 Ry<br>
charge density cutoff = 400.0000 Ry<br>
convergence threshold = 1.0E-08<br>
mixing beta = 0.7000<br>
number of iterations used = 8 local-TF mixing<br>
Exchange-correlation = SLA PW PBE PBE (1434)<br>
EXX-fraction = 0.00<br>
<br>
celldm(1)= 8.889603 celldm(2)= 1.241632 celldm(3)= 1.037384<br>
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.125247<br>
<br>
crystal axes: (cart. coord. in units of a_0)<br>
a(1) = ( 1.000000 0.000000 0.000000 )<br>
a(2) = ( 0.155510 1.231855 0.000000 )<br>
a(3) = ( 0.000000 0.000000 1.037384 )<br>
<br>
reciprocal axes: (cart. coord. in units 2 pi/a_0)<br>
b(1) = ( 1.000000 -0.126241 0.000000 )<br>
b(2) = ( 0.000000 0.811784 0.000000 )<br>
b(3) = ( 0.000000 0.000000 0.963964 )<br>
*********************************************************************<br>
<br>
<br>
here with i am also pasting the input file for further details.<br>
<br>
&control<br>
calculation = 'scf',<br>
prefix='CuWO4',<br>
restart_mode='from_scratch',<br>
outdir='./'<br>
pseudo_dir = '/PWSCF/pseudo/',<br>
tstress = .true.<br>
tprnfor = .true.<br>
wf_collect = .true.<br>
etot_conv_thr = 1.0d-5,<br>
forc_conv_thr = 1.0d-4,<br>
/<br>
&system<br>
ibrav= 14,<br>
celldm(1) = 8.889603025,<br>
celldm(2) = 1.241632288,<br>
celldm(3) = 1.037383575,<br>
celldm(4) = -0.029264993,<br>
celldm(5) = -0.043078844,<br>
celldm(6) = 0.1252466553,<br>
nosym = .true.,<br>
nat= 6,<br>
ntyp= 3,<br>
ecutwfc = 50,<br>
ecutrho= 400,<br>
occupations= 'smearing',<br>
smearing= 'm-p',<br>
degauss= 0.05,<br>
/<br>
&electrons<br>
mixing_mode = "local-TF",<br>
mixing_beta = 0.700000,<br>
conv_thr = 1.0d-08,<br>
/<br>
ATOMIC_SPECIES<br>
Cu 63.546 Cu.pbe-n-van_ak.UPF<br>
W 183.84 W.pbe-nsp-van.UPF<br>
O 15.9994 O.pbe-van_ak.UPF<br>
ATOMIC_POSITIONS (crystal)<br>
Cu 0.4953300000E+00 0.6597600000E+00 0.2448100000E+00<br>
W 0.2106000000E-01 0.1734800000E+00 0.2542900000E+00<br>
O 0.2491000000E+00 0.3535000000E+00 0.4245000000E+00<br>
O 0.2145000000E+00 0.8812000000E+00 0.4309000000E+00<br>
O 0.7353000000E+00 0.3803000000E+00 0.9810000000E-01<br>
O 0.7826000000E+00 0.9079000000E+00 0.5330000000E-01<br>
K_POINTS automatic<br>
6 6 6 0 0 0<br>
<br>
Please suggest me more.<br>
<br>
Waiting for positive reply.<br>
<br>
<br>
<br>
<br>
~Best Regards<br>
...........................................................<br>
Sanjay D. Gupta<br>
Research Fellow<br>
Department of Physics,<br>
Bhavnagar University, Bhavnagar-364 022<br>
Gujarat, Mobile-9879666643<br>
<a href="mailto:email%3Aguptasanjay_56@yahoo.co.in">email:guptasanjay_56@yahoo.co.in</a><br>
...........................................................<br>
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<br>
Message: 2<br>
Date: Sun, 4 Sep 2011 11:19:24 +0200<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] Problem while Reading celldm of triclinic<br>
structure<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:65A2705B-9FDC-47DE-B6D9-E1BC630CA25A@democritos.it">65A2705B-9FDC-47DE-B6D9-E1BC630CA25A@democritos.it</a>><br>
Content-Type: text/plain; charset=UTF-8; format=flowed<br>
<br>
<br>
On Sep 4, 2011, at 11:00 , Sanjay D. Gupta wrote:<br>
<br>
> celldm(4) = ?0.029264993,<br>
> celldm(5) = ?0.043078844,<br>
<br>
the "minus" sign in front of the numbers is not a minus,<br>
it is a dash. Compare with the correct character: </blockquote><div>Dear Sir,<br></div><div>Thank you very much <br>This was my silly mistake now its working fine.<br>Thanks once again for quick reply.<br>With kind Regards<br>
Sanjay D Gupta<br><br> <br></div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
> celldm(4) = -0.029264993,<br>
> celldm(5) = -0.043078844,<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: 3<br>
Date: Sun, 4 Sep 2011 13:37:49 +0200<br>
From: <a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</a><br>
Subject: [Pw_forum] problems with the new Martins-Troullier O pseudo<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:20110904133749.3x4zy8ri84c8www0@webmail.sic.rm.cnr.it">20110904133749.3x4zy8ri84c8www0@webmail.sic.rm.cnr.it</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes";<br>
format="flowed"<br>
<br>
<br>
Dear all<br>
<br>
My 4.3.2 QE version (but I tried also with older ones) crashes when<br>
used with the new O.pbe-mt.UPF pseudopotential. No problems with other<br>
ones, so the error should depend on the new PP file.<br>
The output stops at<br>
<br>
Program PWSCF v.4.3.2 starts on 4Sep2011 at 13:25:53<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 at<br>
<a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO" target="_blank">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br>
Parallel version (MPI), running on 4 processors<br>
R & G space division: proc/pool = 4<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>
Reading input from stdin<br>
rank 0 in job 17 debian_53881 caused collective abort of all ranks<br>
exit status of rank 0: killed by signal 9<br>
<br>
and my nohup.out file contains<br>
<br>
##################################################################<br>
# FROM IOTK LIBRARY, VERSION 1.2.0<br>
# UNRECOVERABLE ERROR (ierr=1)<br>
# ERROR IN: iotk_scan_attr (iotk_attr+CHARACTER1_0.f90:207)<br>
# CVS Revision: 1.21<br>
#################################################################<br>
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0<br>
<br>
What's wrong?<br>
<br>
Yours<br>
<br>
Giuseppe<br>
<br>
<br>
Giuseppe Mattioli<br>
ISM-CNR<br>
Italy<br>
<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Sun, 4 Sep 2011 20:37:09 +0800<br>
From: Robin H <<a href="mailto:robinshy@gmail.com">robinshy@gmail.com</a>><br>
Subject: [Pw_forum] about PWscf PP generation<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CALd2EARMm3Sk6hLhviY2mx-m6rZFS6KetYAyzfZp36cyQmQ2Bw@mail.gmail.com">CALd2EARMm3Sk6hLhviY2mx-m6rZFS6KetYAyzfZp36cyQmQ2Bw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hello everyone, I used revisedPBE to generate PWscf PP of La atom.But for<br>
the first time I met a mistake like this<br>
Program LD1 v.4.3.1 starts on 4Sep2011 at 19:53:36<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/wiki/index.php/Citing_Quantum-ESPRESSO" target="_blank">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
Parallel version (MPI), running on 1 processors<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from el_config : error # 12<br>
wavefunction 5S found too many times<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
stopping ...<br>
[unset]: aborting job:<br>
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0<br>
since the input is like this<br>
&input<br>
title='La'<br>
zed=57.<br>
rel=1,<br>
config='[Xe] 5s2.00 5p6.00 6s2.00 5d1.00',<br>
iswitch=3,<br>
dft='revPBE'<br>
/<br>
&inputp<br>
lloc=1,<br>
pseudotype=3,<br>
nlcc=.true.,<br>
tm=.true.,<br>
file_pseudopw='La.revPBE.UPF',<br>
/<br>
5<br>
5D 3 2 1.00 0.00 2.20 2.20<br>
5D 3 2 0.00 0.05 2.20 2.20<br>
6S 1 0 2.00 0.00 2.20 2.20<br>
6S 1 0 0.00 0.05 2.20 2.20<br>
5P 2 1 6.00 0.00 2.20 2.00<br>
Is there anything wrong in my electric configuration of La?<br>
as I changed like this :<br>
&input<br>
title='La'<br>
zed=57.<br>
rel=1,<br>
config='[Xe] 5s2.00 5p6.00 6s1.50 5d1.00 6p0.50',<br>
iswitch=3,<br>
dft='revPBE'<br>
/<br>
&inputp<br>
lloc=1,<br>
pseudotype=3,<br>
nlcc=.true.,<br>
tm=.true.,<br>
file_pseudopw='La.revPBE.UPF',<br>
/<br>
5<br>
5S 1 0 2.00 0.00 2.20 2.20<br>
5P 2 1 6.00 0.00 2.20 2.20<br>
5D 3 2 1.00 0.00 2.20 2.20<br>
6S 1 0 1.50 0.00 2.20 2.20<br>
6P 2 1 0.50 0.00 2.20 2.00<br>
the error is still exist like the fomer.what's the error suggest ?I'm<br>
wondered that how to write the list of states following the namelist of<br>
&inputp.I tried to find some information in the reference of PWscf to make<br>
me clear,but this part seemed hard to understand,hope everyone who is<br>
sophisticated at PP generation to give me some tips, I'm appreciated.<br>
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</blockquote></div><br>