Dear All <br>the error which i was obtaining was just due to change in code (set_hubbard_l=1, for 'Ga' and 'As' instead of 2) in espresso as i have much discussion about this with Dear Filippo.<br><h1 class="ha">
<font><span id=":70" class="hP"><font>Thanks alot Dear Filippo for your kind help and <font>valuab<font><font>l</font>e time to correct me.</font></font><br></font></span></font></h1><br><br><div class="gmail_quote">On Tue, Oct 30, 2012 at 3:45 AM, Filippo Spiga <span dir="ltr"><<a href="mailto:spiga.filippo@gmail.com" target="_blank">spiga.filippo@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">No inconvenience, just a good practice to follow. Please update your initial message with this important detail.<div>
<br></div><div>Regards,</div><div>Filippo<div><div class="h5"><br><div><br><div><div>On Oct 29, 2012, at 3:23 PM, Bramha Pandey <<a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a>> wrote:</div>
<br><blockquote type="cite">I am extremely Sorry for your inconvience.<br>I have not faced any problem of run in pw.x code by this change. This change is working properly with good results.<br>But got the error in 'cp-vc' calculation, Although you can see specially not in 'cp' run, it will appear in 'cp-vc' run.<br>
I am again sorry and thanks for your patience to hear me.<br><br><div class="gmail_quote">On Mon, Oct 29, 2012 at 7:46 PM, Filippo Spiga <span dir="ltr"><<a href="mailto:spiga.filippo@gmail.com" target="_blank">spiga.filippo@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div style="word-wrap:break-word">Well, the fact that you changed the code deliberately makes all the investigation complicated. You should have mentioned this in your first email. <div>
<br></div><div>I do not have a full view of the code, your change might be not compatible with other part of the code and as a results a bug appears. So it is not a real bug, the bug is your change. Now I am going to try with your change BUT you should report to the mailing-list that you made this modification and ask if this can potentially raise some inconsistency somewhere else in the code. I cannot judge if it has physical sense or not, I am not expert of the field.<div>
<div><br></div><div>Next time please report ALL the information in the first email. Everything.</div><div><br></div><div>Thanks</div><div><br></div><div>F.</div><div><br><div><div><div><div>On Oct 29, 2012, at 3:06 PM, Bramha Pandey <<a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a>> wrote:</div>
<br></div></div><blockquote type="cite"><div><div>Dear Filippo, <br>Actualy i had change the set_hubbard_l and tabd.f90 for the 'Ga', 'In' and 'As' . i set set_hubbard_l =1 deliberately for all above three element and 'make all' the espresso-5.0.1 code .<br>
After that i run that script which i have given to you. The motto of changing the hubbard_l value is to perturb the 'P' states electrons instead of 'd' state electrons which is already fully filled state in 'U' value calculation for all above three element.<br>
Here i am attaching the input and correspondingly it's out by running that script which i have provided you.<br><br><div class="gmail_quote">On Mon, Oct 29, 2012 at 7:21 PM, Filippo Spiga <span dir="ltr"><<a href="mailto:spiga.filippo@gmail.com" target="_blank">spiga.filippo@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Hi,<div><br></div><div>di you send me all the files? I got his error...</div><div><br>
</div><div><br></div><div><div>fspiga@tesla:~/QE/CP-GEMM_BUG$ cat results/ingaas.vc-cp.out </div><div><br></div><div>[…]</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine set_hubbard_l (1):</div><div> pseudopotential not yet inserted</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div>
</div><div><br></div><div><br></div><div>Can you please split the "run_example" into the proper input files and tell me exactly the sequence you need to follow to reproduce the bug?</div><div><br></div><div>Thanks,</div>
<div>Filippo</div><div><br></div><div> <br><div><div><div>On Oct 29, 2012, at 12:12 PM, Bramha Pandey <<a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a>> wrote:</div>
<br></div><blockquote type="cite"><div><br>First of all thank you.<br><div class="gmail_quote">On Mon, Oct 29, 2012 at 3:57 PM, Filippo Spiga <span dir="ltr"><<a href="mailto:spiga.filippo@gmail.com" target="_blank">spiga.filippo@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear Bramha,<div><br></div><div>I am going to try to reproduce your problem on a local workstation I have access. I need the following things:</div>
<div>- the version of the compiler you used ("ifort -V" or "gfortran -V")</div></div></blockquote><div> </div><div>gfortron-4.6, <br><br>sorry for not giving exact -V, i installed ifort with <br>Package ID: l_fcompxe_2013.0.079<br>
This package contains:<br> Intel(R) Fortran Compiler XE 13.0 for Linux*<br> Intel(R) Debugger 13.0 for Linux*<br> Intel(R) Math Kernel Library 11.0 for Linux* OS<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word"><div>- the version of Intel MKL library, if you used it</div><div>- all the instruction you followed to reach the error (so how to run cp.x and then how to run cp.x using 'vc-cp')</div>
</div></blockquote><div>Dear Sir, i am attaching the tar file which contains the information regarding system and pseudopotential.<br>I was running the script only for my system. <br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word">- all the input files and the pseudopotentials you used</div></blockquote><div>Please find the attachment. <br> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word"><div><br></div><div>Regards,</div><div>Filippo</div><div><br><div><div>On Oct 29, 2012, at 4:18 AM, Bramha Pandey <<a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a>> wrote:</div>
<br><blockquote type="cite">Dear Filippo, thanks for your reply.<br>Actually i am using the serial basis calculation and no MPI processor is there.<br>i am using Intel core 2 duo (3 GB ram, 320 HD) with ubuntu-12.04 and the espresso version is 5.0.1 with single system.<br>
<br><div class="gmail_quote">On Mon, Oct 29, 2012 at 2:51 AM, Filippo Spiga <span dir="ltr"><<a href="mailto:spiga.filippo@gmail.com" target="_blank">spiga.filippo@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
<div style="word-wrap:break-word">Dear Bramha,<div><br></div><div>can you tell us how did you run the calculation? Serial or parallel? With or without OpenMP? How many MPI processes? How many OpenMP threads?</div><div><br>
</div><div>Cheers,</div><div>Filippo</div><div><br><div><div><div>On Oct 28, 2012, at 5:35 PM, Bramha Pandey <<a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a>> wrote:</div>
</div><blockquote type="cite"><div>Dear All,<br>I was running a 'vc-cp' calculation and got the following error:::<br><br>>>> ** On entry to DGEMM parameter number 13 had an illegal value <<<<<br>
<br>for your kind attention, i am giving my input for 'vc-cp' run.<br>
&control<br> calculation='vc-cp',<br> restart_mode='reset_counters',<br> nstep=100, iprint=50, isave=100,<br> dt=8.0,<br> ndr=92, ndw=93, >>>>>>>>>>>>>>>>>>>>>>>> ndr=92 is the previous relax temp output by cp code sucessfully.<br>
tprnfor=.true.,tabps=.true.,<br> pseudo_dir='./pseudo/',<br> outdir='./temp/',<br> /<br> &system<br> ibrav= 0, nat= 8, ntyp= 3,<br> ecutwfc = 60, <br>lda_plus_u = .true., Hubbard_U(2) = 0.92616, Hubbard_U(3) = 3.020318,<br>
nr1b=16, nr2b=16, nr3b=16,<br> <br> /<br> &electrons<br> electron_dynamics='verlet', ortho_max=30,<br> emass=700., emass_cutoff=3.,<br> /<br> &ions<br> ion_dynamics='verlet', ion_temperature='nose',<br>
tempw=300, fnosep=6.6666,<br> ion_radius(1)=1.0, ion_radius(2)=1.0,<br> /<br> &cell<br> CELL_PARAMETERS='from_input' ,<br> cell_dynamics='pr', cell_temperature='nose',<br> temph=300., fnoseh=8.6071, press=1.0,<br>
/<br>&PRESS_AI<br>pvar=.true., P_in=0, P_fin=200,<br>/<br><br>ATOMIC_SPECIES<br>In 114.82 In.pz-bhs.UPF<br> Ga 69.723 Ga.pz-bhs.UPF<br> As 74.922 As.pz-bhs.UPF<br>ATOMIC_POSITIONS crystal<br> Ga 0.00 0.00 0.00 <br>
Ga 0.5 0 0.5 <br> Ga 0 0.5 0.5 <br> Ga 0.5 0.5 0 <br> As 0.25 0.25 0.25 <br> As 0.75 0.25 0.75 <br> As 0.25 0.75 0.75 <br> As 0.75 0.75 0.25 <br>CELL_PARAMETERS {bohr}<br>10.48 0.0000000 0.00000000<br>0.0000000 10.48 0.00000000<br>
0.0000000 0.0000000 10.48<br clear="all"><br>Any comments are appreciable .<br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br><br></div>
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<span style="border-collapse:separate;text-indent:0px;border-spacing:0px"><div style="word-wrap:break-word">--<br>Mr. Filippo SPIGA, M.Sc.</div><div style="word-wrap:break-word"><a href="http://filippospiga.me/" target="_blank">http://filippospiga.me</a> ~ skype: filippo.spiga<br>
<br>«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert</div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>
Dhanbad, INDIA.<br><br>
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<span style="border-collapse:separate;text-indent:0px;border-spacing:0px"><div style="word-wrap:break-word">--<br>Mr. Filippo SPIGA, M.Sc.</div><div style="word-wrap:break-word"><a href="http://filippospiga.me/" target="_blank">http://filippospiga.me</a> ~ skype: filippo.spiga<br>
<br>«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert</div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div>
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<br></div></div></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br><br>
</div><span><cp_ingaas.tar.gz></span></blockquote></div><div><br><div>
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<span style="border-collapse:separate;text-indent:0px;border-spacing:0px"><div style="word-wrap:break-word">--<br>Mr. Filippo SPIGA, M.Sc.</div><div style="word-wrap:break-word"><a href="http://filippospiga.me/" target="_blank">http://filippospiga.me</a> ~ skype: filippo.spiga<br>
<br>«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert</div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div>
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<br></div></div></div></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br><br>
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<span style="border-collapse:separate;text-indent:0px;border-spacing:0px"><div style="word-wrap:break-word">--<br>Mr. Filippo SPIGA, M.Sc.</div><div style="word-wrap:break-word"><a href="http://filippospiga.me/" target="_blank">http://filippospiga.me</a> ~ skype: filippo.spiga<br>
<br>«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert</div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div>
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<br></div></div></div></div></div></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br><br>
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<span style="border-collapse:separate;text-indent:0px;border-spacing:0px"><div style="word-wrap:break-word">--<br>Mr. Filippo SPIGA, M.Sc.</div><div style="word-wrap:break-word"><a href="http://filippospiga.me" target="_blank">http://filippospiga.me</a> ~ skype: filippo.spiga<br>
<br>«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert</div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div>
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<br></div></div></div></div></div></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br><br>