<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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x; widows: 2; border-spacing: 0px; "><div style="word-wrap: break-word; -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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