Dear all pwscf users,<br>               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>      Mn.pbe-sp-van.UPF   <br>
     Perdew-Burke-Ernzerhof (PBE) exch-corr<br>     semicore state s in valence<br>     semicore state p in valence<br>     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>     Self-consistent Calculation<br><br>     iteration #  1     ecut=    40.00 Ry     beta=0.70<br>     Davidson diagonalization with overlap<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     from  pzpotrf  : error #       358<br>      problems computing cholesky decomposition<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<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>&CONTROL<br>  calculation = 'scf',<br>  restart_mode = 'from_scratch',<br>  tprnfor = .TRUE.,<br>  prefix = '<br>  pseudo_dir = '<br>  outdir='<br><br>/<br><br>&SYSTEM<br>  ibrav = 1,<br>
  celldm(1) = 32.00<br>  nat  =92,<br>  ntyp =5,<br>  nelec=302<br>  ecutwfc = 40,<br>  ecutrho = 360,<br>  nspin=2,<br>  multiplicity=7,<br>  occupations = 'smearing',<br>  smearing ='gaussian',<br>  degauss=0.03,<br>
<br>/<br>&ELECTRONS<br>  electron_maxstep =200,<br>  startingwfc ='atomic',<br>/<br><br>ATOMIC_SPECIES<br> Mn  54.93    Mn.pbe-sp-van.UPF<br> C     12.00  C.pbe-van_ak.UPF<br> N     15.00  N.pbe-van_bm.UPF <br>
 O    16.00   O.pbe-van-bm.UPF<br> H     1.00   H.pbe-van_bm.UPF<br>ATOMIC_POSITIONS (angstrom)<br>............................<br> N     2.569522    -0.039142     3.993887<br> C     2.720000    -0.192415     5.309385<br>
 C     1.616406    -0.338367     6.145259<br> C     0.352491    -0.290342     5.628298<br> Mn     3.984087     0.453313     2.673149<br> O     3.623204     2.216950     2.565823<br> Mn     4.611705     2.802338     3.947754<br>
 N     5.447377     3.027934     5.827957<br>........................<br>K_POINTS {automatic}<br>  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  and help<br>
Regards <br>                   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>
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).