<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br><div id="yiv1384440575"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top"><div id="yiv127137466"><div id="yiv1235426528">Dear all,<br> I am running 'VC-relax calculation of simple si-c infinite wire using espresso-4.0 on Xeon quad core dual CPU (X86_64) workstation with intel mkl -10, lam-mpi -7.1.4. <br>I am getting:&nbsp;<br> (1) &nbsp;&nbsp;' from  pzpotrf  : error #         1<br>&nbsp;       &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;problems computing cholesky decomposition'<br>&nbsp;while using cell-dynamics = 'bfgs'.<br><br>(2) from rdiaghg : error
 &nbsp;# 27<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;info =/= 0<br>when ran the same input with -ndiag 1<br><br>(3) run successfully with cell-dynamics = 'damp-pr' and -ndiag 1 in command line.<br><br>(4) run successfully with cell-dynamics = 'damp-pr' and&nbsp; without -ndiag 1 in command line.<br><br>My input file is :<br>&amp;CONTROL<br>&nbsp;&nbsp; calculation = 'vc-relax'<br>&nbsp;&nbsp;
 restart_mode= 'from_scratch'<br>&nbsp;&nbsp; prefix = 'c-si-inf-vcrlx'<br>&nbsp;&nbsp; pseudo_dir&nbsp; = '/home/phy/espresso-4.0/pseudo/'<br>&nbsp;&nbsp; outdir = '/home/phy/sagar_espresso_tmp/'<br>&nbsp;/<br>&nbsp;&amp;SYSTEM<br>&nbsp;&nbsp; ibrav&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 6,<br>&nbsp;&nbsp; celldm(1)&nbsp;&nbsp; = 25,<br>&nbsp;&nbsp; celldm(3)&nbsp;&nbsp; = 0.241884944,<br>&nbsp;&nbsp; nat&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 2,<br>&nbsp;&nbsp; ntyp&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 2,<br>&nbsp;&nbsp; ecutwfc&nbsp;&nbsp;&nbsp;&nbsp; = 35.0,<br>&nbsp;&nbsp; ecutrho&nbsp;&nbsp;&nbsp;&nbsp; = 150.0,<br>&nbsp;&nbsp; occupations = 'smearing'<br>&nbsp;&nbsp; smearing&nbsp;&nbsp;&nbsp; = 'methfessel-paxton'<br>&nbsp;&nbsp; degauss&nbsp;&nbsp;&nbsp;&nbsp; = 0.01,<br>&nbsp;/<br>&nbsp;&amp;ELECTRONS<br>&nbsp;&nbsp; conv_thr&nbsp;&nbsp;&nbsp; = 1.d-12,<br>&nbsp;&nbsp; mixing_beta =
 0.7,<br>&nbsp;/<br>&nbsp;&amp;IONS<br>&nbsp;&nbsp; ion_dynamics = 'damp'<br>&nbsp;&nbsp; wfc_extrapolation = 'second_order'<br>&nbsp;&nbsp; pot_extrapolation = 'second_order'<br>&nbsp;/<br>&nbsp;&amp;CELL<br>&nbsp;&nbsp; cell_dynamics = 'damp-pr'<br>&nbsp;/<br>&nbsp;ATOMIC_SPECIES<br>&nbsp;C&nbsp;&nbsp; 12.01&nbsp; C.pz-vbc.UPF<br>&nbsp;Si&nbsp; 28.086 Si.vbc.UPF<br>ATOMIC_POSITIONS (angstrom)<br>C&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp; 0.000000000<br>Si&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp; 1.6<br>K_POINTS (gamma)<br><br>**********************************************************************************<br>Thanx.<br><br>Sagar Ambavale<br>Research Student, <br>The M.S. University of Baroda,<br>India<br></div></div></td></tr></tbody></table></div></blockquote></td></tr></table><br>



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