<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">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>On Oct 28, 2012, at 5:35 PM, Bramha Pandey <<a href="mailto:pandey.bramha@gmail.com">pandey.bramha@gmail.com</a>> wrote:</div><blockquote type="cite">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>
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-webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">--<br>Mr. Filippo SPIGA, M.Sc.</div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><a href="http://filippospiga.me">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></span></div></span></div></span></div></div></div></div>
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