Dear all pwscf users,<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; I am running a calculation for an isolated Mn(IV)-Mn(IV) bimettalic system, using the pseudopotential for Mn (from <a href="http://pwscf.org">pwscf.org</a> website)<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Mn.pbe-sp-van.UPF&nbsp;&nbsp; <br>
&nbsp;&nbsp;&nbsp; &nbsp;Perdew-Burke-Ernzerhof (PBE) exch-corr<br>&nbsp;&nbsp;&nbsp; &nbsp;semicore state s in valence<br>&nbsp;&nbsp;&nbsp; &nbsp;semicore state p in valence<br>&nbsp;&nbsp;&nbsp; &nbsp;Vanderbilt ultrasoft<br>all other pseudopotential is also taken from pwscf library, this system has +4 charge the detailed input is given below,This calculation is terminating by showing <b>the eroor message</b><br>
<br>&nbsp;&nbsp;&nbsp;&nbsp; Self-consistent Calculation<br><br>&nbsp;&nbsp;&nbsp;&nbsp; iteration #&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp; ecut=&nbsp;&nbsp;&nbsp; 40.00 Ry&nbsp;&nbsp;&nbsp;&nbsp; beta=0.70<br>&nbsp;&nbsp;&nbsp;&nbsp; Davidson diagonalization with overlap<br><br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
&nbsp;&nbsp;&nbsp;&nbsp; from&nbsp; pzpotrf&nbsp; : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 358<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; problems computing cholesky decomposition<br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>when I was checking the forum for similar error I saw Dr Giannozzis mail, according to that I am providing the details, I am sorry if I have missed any<br>
<br><b>Details of machine</b> where I ran the calculation ( i also have checked the disk spaces)<br><br>CPU -Intel Xeon<br>OS- Platform 4 / Redhat<br>MPI- mpich2-1.0.5p4<br>I am using 16 processors <br>npool=4<br><br><b>INPUT</b><br>
<br>&amp;CONTROL<br>&nbsp; calculation = &#39;scf&#39;,<br>&nbsp; restart_mode = &#39;from_scratch&#39;,<br>&nbsp; tprnfor = .TRUE.,<br>&nbsp; prefix = &#39;<br>&nbsp; pseudo_dir = &#39;<br>&nbsp; outdir=&#39;<br><br>/<br><br>&amp;SYSTEM<br>&nbsp; ibrav = 1,<br>
&nbsp; celldm(1) = 32.00<br>&nbsp; nat&nbsp; =92,<br>&nbsp; ntyp =5,<br>&nbsp; nelec=302<br>&nbsp; ecutwfc = 40,<br>&nbsp; ecutrho = 360,<br>&nbsp; nspin=2,<br>&nbsp; multiplicity=7,<br>&nbsp; occupations = &#39;smearing&#39;,<br>&nbsp; smearing =&#39;gaussian&#39;,<br>&nbsp; degauss=0.03,<br>
<br>/<br>&amp;ELECTRONS<br>&nbsp; electron_maxstep =200,<br>&nbsp; startingwfc =&#39;atomic&#39;,<br>/<br><br>ATOMIC_SPECIES<br>&nbsp;Mn&nbsp; 54.93&nbsp;&nbsp;&nbsp; Mn.pbe-sp-van.UPF<br>&nbsp;C&nbsp;&nbsp;&nbsp;&nbsp; 12.00&nbsp; C.pbe-van_ak.UPF<br>&nbsp;N&nbsp;&nbsp;&nbsp;&nbsp; 15.00&nbsp; N.pbe-van_bm.UPF <br>
&nbsp;O&nbsp;&nbsp;&nbsp; 16.00&nbsp;&nbsp; O.pbe-van-bm.UPF<br>&nbsp;H&nbsp;&nbsp;&nbsp;&nbsp; 1.00&nbsp;&nbsp; H.pbe-van_bm.UPF<br>ATOMIC_POSITIONS (angstrom)<br>............................<br>&nbsp;N&nbsp;&nbsp;&nbsp;&nbsp; 2.569522&nbsp;&nbsp;&nbsp; -0.039142&nbsp;&nbsp;&nbsp;&nbsp; 3.993887<br>&nbsp;C&nbsp;&nbsp;&nbsp;&nbsp; 2.720000&nbsp;&nbsp;&nbsp; -0.192415&nbsp;&nbsp;&nbsp;&nbsp; 5.309385<br>
&nbsp;C&nbsp;&nbsp;&nbsp;&nbsp; 1.616406&nbsp;&nbsp;&nbsp; -0.338367&nbsp;&nbsp;&nbsp;&nbsp; 6.145259<br>&nbsp;C&nbsp;&nbsp;&nbsp;&nbsp; 0.352491&nbsp;&nbsp;&nbsp; -0.290342&nbsp;&nbsp;&nbsp;&nbsp; 5.628298<br>&nbsp;Mn&nbsp;&nbsp;&nbsp;&nbsp; 3.984087&nbsp;&nbsp;&nbsp;&nbsp; 0.453313&nbsp;&nbsp;&nbsp;&nbsp; 2.673149<br>&nbsp;O&nbsp;&nbsp;&nbsp;&nbsp; 3.623204&nbsp;&nbsp;&nbsp;&nbsp; 2.216950&nbsp;&nbsp;&nbsp;&nbsp; 2.565823<br>&nbsp;Mn&nbsp;&nbsp;&nbsp;&nbsp; 4.611705&nbsp;&nbsp;&nbsp;&nbsp; 2.802338&nbsp;&nbsp;&nbsp;&nbsp; 3.947754<br>
&nbsp;N&nbsp;&nbsp;&nbsp;&nbsp; 5.447377&nbsp;&nbsp;&nbsp;&nbsp; 3.027934&nbsp;&nbsp;&nbsp;&nbsp; 5.827957<br>........................<br>K_POINTS {automatic}<br>&nbsp; 4 4 4 0 0 0<br><br>Sorry for this too long mail, but I prefer to give as much detail as I can.<br>Thanks again for your time&nbsp; and help<br>
Regards <br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Shruba Gangopadhyay<br clear="all"><br>-- <br>Shruba Gangopadhyay<br>Graduate Student<br>Department of Chemistry, Nanoscience Technology Center<br>University of Central Florida<br>Orlando, FL-32826<br>
&#39;friendship doubles joys and reduces sorrows by half&#39; (Francis Bacon).