Good evening/morning everybody!<br><br>Sorry for being incommunicado for so long (midterm exams -&gt; done!).  So, I&#39;ve completed a script to generate all of the files for my ion/metal slab system, but again I&#39;m running into the davcio error.<br>
<br>Based on Linh&#39;s prior suggestions and explanations, I downloaded XCrysDen and checked out my crystal sizes.  Basically, what I came up with was, given the original set with the ion at 10.5 angstroms, the cell dimensions 1&amp;3 were 10.5 and 4.89 respectively, that I should lock the celldm(1) in at 10.5 and decrease the celldm(3) as I bring the ion closer to the surface.  So I measured the ion distance from the top of the cell (in the 10.5 system) and found it to be approx. 12 angstroms, which I keep constant by decreasing the celldm(3) by 0.09 for every ion retraction of .5 angstroms.  Thinking I had solved my issue, I generated all of the input files and submitted them all for running, and the majority of them promptly crashed (but for some reason some of the 10-11 ranged systems are still running...).  I&#39;m sure I&#39;ve missed something in Linh&#39;s initial instructions, so its distinctly possible that I&#39;m making a stupid error.<br>
<br>I&#39;ve uploaded a tarball to - - <a href="http://nd.edu/~pholvey/PWSCF.html">nd.edu/~pholvey/PWSCF.html</a> - - with all of the input/output files that I&#39;ve got right now.  If someone could help me solve this issue, I feel that my calculations are close to being able to run to completion, and I&#39;d love to figure this out so I can start varying ion composition.<br>
<br>Thank you so much for all of your help thus far.  This community is awesome!<br><br>Many Thanks,<br><br>Patrick<br>University of Notre Dame<br><br><div class="gmail_quote">On Sat, Feb 20, 2010 at 9:02 AM, Ngoc Linh Nguyen <span dir="ltr">&lt;<a href="mailto:nnlinh@sissa.it">nnlinh@sissa.it</a>&gt;</span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="im">Patrick Holvey wrote:<br>
&gt; Thanks for all of the assistance everyone.<br>
&gt;<br>
&gt; Linh, I tried out your suggestions and it worked like a charm.  I was<br>
&gt; wondering if you would explain to me how you arrived at those numbers<br>
</div>I  suppose that you have been not familiar with Xcrysen package :D.<br>
<br>
Firstly, you should find the lattice constants of the given slab, then<br>
calculate the positions of atoms  belong to these parameters.<br>
By assuming that the values of the positions of atoms are right and<br>
present in your input file, I visualize the input file by Xcrysden<br>
package .<br>
    - Then, we displayed the Crystal cells  (Display -&gt; Crystal Cells).<br>
Here, you can be seen that, with the celldm(1)=30, the atoms are located<br>
just at the conner of hole supercell.<br>
    - You duplicate the supercell be long to Ox or Oy (Modify -&gt; Number<br>
of unit drawn), you can see that your slab is not continuous belong to<br>
Ox and Oy axis because the supercell sides are to lager. Thus, I should<br>
decrease celldm(1) to keep continuousness of the slab.  Of couse, my<br>
values maybe not precise completely, so you should recalculate so that<br>
the atom positions agree with periodicity.<br>
Moreover, you should also recalculate the Celldm(3) value associate with<br>
the new Celldm(1) one. (I suppose you&#39;ve known how to get a suitable of<br>
Celldm(3))<br>
<div class="im">&gt; and why they worked while the prior ones did not.<br>
</div>You can see that when Celldm(1) is too large and a wrong value, the  G<br>
cutoff , FFT grid values are very larger, and an insufficient virtual<br>
memory could be happened.<br>
<div class="im">&gt;   Further, I&#39;m going to be moving the ion closer to the surface in<br>
&gt; future calculations.  Will I have to recalculate those numbers or am I<br>
&gt; ok to keep them as they are now?<br>
</div>The Celldm(1) value should be fixed, because it does not relate to ion<br>
moving, but Celldm(3) maybe changed if you move too far from surface<br>
with respect to the Oz side of supercell.<br>
<br>
Linh<br>
<div class="im">&gt; Many thanks,<br>
&gt;<br>
&gt; Patrick Holvey<br>
&gt; University of Notre Dame<br>
&gt;<br>
&gt; On Thu, Feb 18, 2010 at 12:19 PM, Ngoc Linh Nguyen &lt;<a href="mailto:nnlinh@sissa.it">nnlinh@sissa.it</a><br>
</div><div><div></div><div class="h5">&gt; &lt;mailto:<a href="mailto:nnlinh@sissa.it">nnlinh@sissa.it</a>&gt;&gt; wrote:<br>
&gt;<br>
&gt;     Patrick Holvey wrote:<br>
&gt;     &gt; Good morning everyone!  I&#39;m new at this so I hope this posts<br>
&gt;     properly.<br>
&gt;     &gt;<br>
&gt;     &gt; I&#39;m attempting to perform an SCF calculation on an Au slab with a<br>
&gt;     &gt; single polarized ion above it.  However, every instance crashes with<br>
&gt;     &gt; the error from davcio: error #10.<br>
&gt;     That error is induced by either error in writing or reading to/from<br>
&gt;     output files or corruption of job. It seems to be 2nd case in your<br>
&gt;     problem.<br>
&gt;<br>
&gt;     I have a look on your input file, and find out that the value of<br>
&gt;     celldm(1) is too large. It not only makes that supercell does not<br>
&gt;     present the slab model in the right way but also stops running of pw.x<br>
&gt;     because of needed too much memory of RAM.<br>
&gt;<br>
&gt;     Let recalculate celldm(1) and celldm(3), I assume  celldm(1) = 10.50<br>
&gt;     Bohr and celldm(3) = 4.979, You will have a right slab model and<br>
&gt;     the run<br>
&gt;     will work well.<br>
&gt;<br>
&gt;      Linh<br>
&gt;<br>
&gt;     &gt;   I&#39;ve included both the input and output files below.  This error<br>
&gt;     &gt; results from, according to what I&#39;ve found in this forum results<br>
&gt;     from<br>
&gt;     &gt; corrupted wavefiles?  I have all permissions necessary on this<br>
&gt;     &gt; environment and the disk is not dying, so those options are out.<br>
&gt;      Any<br>
&gt;     &gt; help in the matter would be greatly appreciated.<br>
&gt;<br>
&gt;<br>
&gt;     &gt;<br>
&gt;     &gt; Many Thanks,<br>
&gt;     &gt;<br>
&gt;     &gt; Patrick Holvey<br>
&gt;     &gt; University of Notre Dame<br>
&gt;     &gt;<br>
&gt;     &gt; INPUT:<br>
&gt;     &gt; ----------------------------------------------------------<br>
&gt;     &gt;  &amp;CONTROL<br>
&gt;     &gt;                  calculation = &#39;scf&#39; ,<br>
&gt;     &gt;                 restart_mode = &#39;from_scratch&#39; ,<br>
&gt;     &gt;                       outdir = &#39;/dscratch/pholvey/espresso/tmp3&#39; ,<br>
&gt;     &gt;                   pseudo_dir =<br>
&gt;     &gt; &#39;/afs/<a href="http://crc.nd.edu/group/gezelter/espresso/4.1.2/peudo" target="_blank">crc.nd.edu/group/gezelter/espresso/4.1.2/peudo</a><br>
&gt;     &lt;<a href="http://crc.nd.edu/group/gezelter/espresso/4.1.2/peudo" target="_blank">http://crc.nd.edu/group/gezelter/espresso/4.1.2/peudo</a>&gt;<br>
&gt;     &gt; &lt;<a href="http://crc.nd.edu/group/gezelter/espresso/4.1.2/peudo" target="_blank">http://crc.nd.edu/group/gezelter/espresso/4.1.2/peudo</a>&gt;&#39; ,<br>
&gt;     &gt;                       prefix = &#39;AuSlab-li+-10.5&#39; ,<br>
&gt;     &gt;                        nstep = 200 ,<br>
&gt;     &gt;                      tstress = .true. ,<br>
&gt;     &gt;                      tprnfor = .true. ,<br>
&gt;     &gt;                   wf_collect = .true. ,<br>
&gt;     &gt;  /<br>
&gt;     &gt;  &amp;SYSTEM<br>
&gt;     &gt;                        ibrav = 4,<br>
&gt;     &gt;                    celldm(1) = 30.0,<br>
&gt;     &gt;                    celldm(3) = 2.979,<br>
&gt;     &gt;                          nat = 13,<br>
&gt;     &gt;                         ntyp = 2,<br>
&gt;     &gt;                      ecutwfc = 30 ,<br>
&gt;     &gt;                      ecutrho = 300 ,<br>
&gt;     &gt;                   tot_charge = 1.000000,<br>
&gt;     &gt;                  occupations = &#39;smearing&#39; ,<br>
&gt;     &gt;                      degauss = 0.02 ,<br>
&gt;     &gt;                     smearing = &#39;methfessel-paxton&#39; ,<br>
&gt;     &gt;                        nspin = 2 ,<br>
&gt;     &gt;    starting_magnetization(1) = 0.2,<br>
&gt;     &gt;    starting_magnetization(2) = 0.5,<br>
&gt;     &gt;    starting_magnetization(3) = 1.0,<br>
&gt;     &gt;  /<br>
&gt;     &gt;  &amp;ELECTRONS<br>
&gt;     &gt;                     conv_thr = 1.D-6 ,<br>
&gt;     &gt;                  mixing_beta = 0.4D0 ,<br>
&gt;     &gt;              diagonalization = &#39;david&#39; ,<br>
&gt;     &gt;  /<br>
&gt;     &gt;  &amp;IONS<br>
&gt;     &gt;                 ion_dynamics = &#39;bfgs&#39; ,<br>
&gt;     &gt;  /<br>
&gt;     &gt; ATOMIC_SPECIES<br>
&gt;     &gt;    Au  196.96569  Au.pbe-nd-rrkjus.UPF<br>
&gt;     &gt;    Li  6.941 Li.pbe-s-mt.UPF<br>
&gt;     &gt; ATOMIC_POSITIONS angstrom<br>
&gt;     &gt; Li       2.774511948   0.000118907   15.44640680    1   1   1<br>
&gt;     &gt; Au       2.775000000   1.602000000   0.000000000    0   0   0<br>
&gt;     &gt; Au       0.000000000   3.204000000   2.265000000    0   0   0<br>
&gt;     &gt; Au       0.000095442   0.000159091   4.946851613    0   0   0<br>
&gt;     &gt; Au       1.387000000   4.005000000   0.000000000    0   0   0<br>
&gt;     &gt; Au       1.387000000   0.801000000   2.265000000    0   0   0<br>
&gt;     &gt; Au      -1.387039610   2.402849200   4.946626283    0   0   0<br>
&gt;     &gt; Au      -1.387000000   4.005000000   0.000000000    0   0   0<br>
&gt;     &gt; Au       4.162000000   0.801000000   2.265000000    0   0   0<br>
&gt;     &gt; Au       1.387455156   2.402979759   4.946182797    0   0   0<br>
&gt;     &gt; Au       0.000000000   1.602000000   0.000000000    0   0   0<br>
&gt;     &gt; Au       2.775000000   3.204000000   2.265000000    0   0   0<br>
&gt;     &gt; Au       2.774511948   0.000118907   4.946406801    0   0   0<br>
&gt;     &gt; K_POINTS automatic<br>
&gt;     &gt;   4 4 1   1 1 1<br>
&gt;     &gt;<br>
&gt;     &gt;<br>
&gt;     &gt; OUTPUT:<br>
&gt;     &gt; -------------------------------------------------------------------<br>
&gt;     &gt;      Program PWSCF     v.4.1.2  starts ...<br>
&gt;     &gt;      Today is 15Feb2010 at 23:39:52<br>
&gt;     &gt;<br>
&gt;     &gt;      Parallel version (MPI)<br>
&gt;     &gt;<br>
&gt;     &gt;      Number of processors in use:      16<br>
&gt;     &gt;      R &amp; G space division:  proc/pool =   16<br>
&gt;     &gt;<br>
&gt;     &gt;      For Norm-Conserving or Ultrasoft (Vanderbilt)<br>
&gt;     Pseudopotentials or PAW<br>
&gt;     &gt;<br>
&gt;     &gt;      Current dimensions of program pwscf are:<br>
&gt;     &gt;      Max number of different atomic species (ntypx) = 10<br>
&gt;     &gt;      Max number of k-points (npk) =  40000<br>
&gt;     &gt;      Max angular momentum in pseudopotentials (lmaxx) =  3<br>
&gt;     &gt;      Waiting for input...<br>
&gt;     &gt; Warning: card  &amp;IONS ignored<br>
&gt;     &gt; Warning: card                 ION_DYNAMICS = &#39;BFGS&#39; , ignored<br>
&gt;     &gt; Warning: card  / ignored<br>
&gt;     &gt;<br>
&gt;     &gt;      Subspace diagonalization in iterative solution of the<br>
&gt;     eigenvalue<br>
&gt;     &gt; problem:<br>
&gt;     &gt;      a parallel distributed memory algorithm will be used,<br>
&gt;     &gt;      eigenstates matrixes will be distributed block like on<br>
&gt;     &gt;      ortho sub-group =    4*   4 procs<br>
&gt;     &gt;<br>
&gt;     &gt;<br>
&gt;     &gt;      Planes per process (thick) : nr3 =500 npp =  32 ncplane =32400<br>
&gt;     &gt;      Planes per process (smooth): nr3s=320 npps=  20 ncplanes=11664<br>
&gt;     &gt;<br>
&gt;     &gt;      Proc/  planes cols     G    planes cols    G      columns  G<br>
&gt;     &gt;      Pool       (dense grid)       (smooth grid)      (wavefct grid)<br>
&gt;     &gt;         1    32   1162   382028   20    465    96661    123    13177<br>
&gt;     &gt;         2    32   1163   382035   20    465    96645    123    13177<br>
&gt;     &gt;         3    32   1163   382035   20    465    96625    122    13172<br>
&gt;     &gt;         4    32   1163   382037   20    465    96639    122    13172<br>
&gt;     &gt;         5    31   1162   382022   20    465    96633    122    13172<br>
&gt;     &gt;         6    31   1162   382022   20    465    96641    122    13172<br>
&gt;     &gt;         7    31   1162   382022   20    465    96633    124    13176<br>
&gt;     &gt;         8    31   1162   382022   20    465    96643    124    13176<br>
&gt;     &gt;         9    31   1162   382022   20    465    96623    124    13176<br>
&gt;     &gt;        10    31   1162   382022   20    466    96666    123    13173<br>
&gt;     &gt;        11    31   1163   382035   20    466    96688    123    13173<br>
&gt;     &gt;        12    31   1163   382035   20    466    96694    123    13175<br>
&gt;     &gt;        13    31   1163   382035   20    466    96680    123    13175<br>
&gt;     &gt;        14    31   1163   382035   20    466    96662    124    13172<br>
&gt;     &gt;        15    31   1163   382035   20    466    96688    124    13172<br>
&gt;     &gt;        16    31   1163   382035   20    466    96684    123    13175<br>
&gt;     &gt;      tot    500  18601  6112477  320   7447  1546505   1969   210785<br>
&gt;     &gt;<br>
&gt;     &gt;<br>
&gt;     &gt;<br>
&gt;     &gt;      bravais-lattice index     =            4<br>
&gt;     &gt;      lattice parameter (a_0)   =      30.0000  a.u.<br>
&gt;     &gt;      unit-cell volume          =   69657.0213 (a.u.)^3<br>
&gt;     &gt;      number of atoms/cell      =           13<br>
&gt;     &gt;      number of atomic types    =            2<br>
&gt;     &gt;      number of electrons       =       134.00<br>
&gt;     &gt;      number of Kohn-Sham states=           80<br>
&gt;     &gt;      kinetic-energy cutoff     =      30.0000  Ry<br>
&gt;     &gt;      charge density cutoff     =     300.0000  Ry<br>
&gt;     &gt;      convergence threshold     =      1.0E-06<br>
&gt;     &gt;      mixing beta               =       0.4000<br>
&gt;     &gt;      number of iterations used =            8  plain     mixing<br>
&gt;     &gt;      Exchange-correlation      = SLA  PW   PBE  PBE (1434)<br>
&gt;     &gt;<br>
&gt;     &gt;      celldm(1)=  30.000000  celldm(2)=   0.000000  celldm(3)=<br>
&gt;     2.979000<br>
&gt;     &gt;      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=<br>
&gt;     0.000000<br>
&gt;     &gt;<br>
&gt;     &gt;      crystal axes: (cart. coord. in units of a_0)<br>
&gt;     &gt;                a(1) = (  1.000000  0.000000  0.000000 )<br>
&gt;     &gt;                a(2) = ( -0.500000  0.866025  0.000000 )<br>
&gt;     &gt;                a(3) = (  0.000000  0.000000  2.979000 )<br>
&gt;     &gt;<br>
&gt;     &gt;      reciprocal axes: (cart. coord. in units 2 pi/a_0)<br>
&gt;     &gt;                b(1) = (  1.000000  0.577350  0.000000 )<br>
&gt;     &gt;                b(2) = (  0.000000  1.154701  0.000000 )<br>
&gt;     &gt;                b(3) = (  0.000000  0.000000  0.335683 )<br>
&gt;     &gt;<br>
&gt;     &gt;<br>
&gt;     &gt;      PseudoPot. # 1 for Au read from file Au.pbe-nd-rrkjus.UPF<br>
&gt;     &gt;      Pseudo is Ultrasoft + core correction, Zval = 11.0<br>
&gt;     &gt;      Generated by new atomic code, or converted to UPF format<br>
&gt;     &gt;      Using radial grid of 1279 points,  3 beta functions with:<br>
&gt;     &gt;                 l(1) =   2<br>
&gt;     &gt;                 l(2) =   2<br>
&gt;     &gt;                 l(3) =   1<br>
&gt;     &gt;      Q(r) pseudized with 0 coefficients<br>
&gt;     &gt;<br>
&gt;     &gt;<br>
&gt;     &gt;      PseudoPot. # 2 for Li read from file Li.pbe-s-mt.UPF<br>
&gt;     &gt;      Pseudo is Norm-conserving, Zval =  3.0<br>
&gt;     &gt;      Generated by new atomic code, or converted to UPF format<br>
&gt;     &gt;      Using radial grid of  881 points,  1 beta functions with:<br>
&gt;     &gt;                 l(1) =   0<br>
&gt;     &gt;<br>
&gt;     &gt;      atomic species   valence    mass     pseudopotential<br>
&gt;     &gt;         Au            11.00   196.96569     Au( 1.00)<br>
&gt;     &gt;         Li             3.00     6.94100     Li( 1.00)<br>
&gt;     &gt;<br>
&gt;     &gt;      Starting magnetic structure<br>
&gt;     &gt;      atomic species   magnetization<br>
&gt;     &gt;         Au           0.200<br>
&gt;     &gt;         Li           0.500<br>
&gt;     &gt;<br>
&gt;     &gt;      No symmetry!<br>
&gt;     &gt;<br>
&gt;     &gt;    Cartesian axes<br>
&gt;     &gt;<br>
&gt;     &gt;      site n.     atom                  positions (a_0 units)<br>
&gt;     &gt;          1           Li  tau(  1) = (   0.1747689   0.0000075<br>
&gt;     &gt; 0.9729826  )<br>
&gt;     &gt;          2           Au  tau(  2) = (   0.1747997   0.1009114<br>
&gt;     &gt; 0.0000000  )<br>
&gt;     &gt;          3           Au  tau(  3) = (   0.0000000   0.2018228<br>
&gt;     &gt; 0.1426743  )<br>
&gt;     &gt;          4           Au  tau(  4) = (   0.0000060   0.0000100<br>
&gt;     &gt; 0.3116065  )<br>
&gt;     &gt;          5           Au  tau(  5) = (   0.0873683   0.2522784<br>
&gt;     &gt; 0.0000000  )<br>
&gt;     &gt;          6           Au  tau(  6) = (   0.0873683   0.0504557<br>
&gt;     &gt; 0.1426743  )<br>
&gt;     &gt;          7           Au  tau(  7) = (  -0.0873708   0.1513576<br>
&gt;     &gt; 0.3115923  )<br>
&gt;     &gt;          8           Au  tau(  8) = (  -0.0873683   0.2522784<br>
&gt;     &gt; 0.0000000  )<br>
&gt;     &gt;          9           Au  tau(  9) = (   0.2621680   0.0504557<br>
&gt;     &gt; 0.1426743  )<br>
&gt;     &gt;         10           Au  tau( 10) = (   0.0873970   0.1513658<br>
&gt;     &gt; 0.3115644  )<br>
&gt;     &gt;         11           Au  tau( 11) = (   0.0000000   0.1009114<br>
&gt;     &gt; 0.0000000  )<br>
&gt;     &gt;         12           Au  tau( 12) = (   0.1747997   0.2018228<br>
&gt;     &gt; 0.1426743  )<br>
&gt;     &gt;         13           Au  tau( 13) = (   0.1747689   0.0000075<br>
&gt;     &gt; 0.3115785  )<br>
&gt;     &gt;<br>
&gt;     &gt;      number of k points=   48  gaussian broad. (Ry)=  0.0200<br>
&gt;     &gt; ngauss =   1<br>
&gt;     &gt;                        cart. coord. in units 2pi/a_0<br>
&gt;     &gt;         k(    1) = (   0.1250000   0.2165064  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(    2) = (   0.1250000   0.5051815  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(    3) = (   0.1250000  -0.3608439  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(    4) = (   0.1250000  -0.0721688  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(    5) = (   0.3750000   0.6495191  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(    6) = (   0.3750000  -0.2165064  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(    7) = (  -0.1250000   0.2165064   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(    8) = (   0.2500000   0.0000000  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(    9) = (  -0.1250000   0.5051815   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   10) = (  -0.3750000   0.3608439  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   11) = (   0.5000000   0.1443376  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   12) = (  -0.3750000  -0.3608439   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   13) = (   0.5000000  -0.1443376   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   14) = (  -0.1250000  -0.3608439   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   15) = (   0.3750000  -0.0721688  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   16) = (  -0.2500000  -0.2886751  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   17) = (   0.3750000   0.0721688   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   18) = (  -0.2500000   0.2886751   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   19) = (  -0.1250000  -0.0721688   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   20) = (   0.0000000  -0.1443376  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   21) = (  -0.3750000   0.6495191   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   22) = (   0.7500000   0.0000000  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   23) = (  -0.3750000  -0.2165064   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   24) = (   0.0000000  -0.4330127  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   25) = (   0.1250000   0.2165064  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   26) = (   0.1250000   0.5051815  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   27) = (   0.1250000  -0.3608439  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   28) = (   0.1250000  -0.0721688  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   29) = (   0.3750000   0.6495191  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   30) = (   0.3750000  -0.2165064  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   31) = (  -0.1250000   0.2165064   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   32) = (   0.2500000   0.0000000  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   33) = (  -0.1250000   0.5051815   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   34) = (  -0.3750000   0.3608439  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   35) = (   0.5000000   0.1443376  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   36) = (  -0.3750000  -0.3608439   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   37) = (   0.5000000  -0.1443376   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   38) = (  -0.1250000  -0.3608439   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   39) = (   0.3750000  -0.0721688  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   40) = (  -0.2500000  -0.2886751  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   41) = (   0.3750000   0.0721688   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   42) = (  -0.2500000   0.2886751   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   43) = (  -0.1250000  -0.0721688   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   44) = (   0.0000000  -0.1443376  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   45) = (  -0.3750000   0.6495191   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   46) = (   0.7500000   0.0000000  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   47) = (  -0.3750000  -0.2165064   0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;         k(   48) = (   0.0000000  -0.4330127  -0.1678416), wk =<br>
&gt;     &gt; 0.0416667<br>
&gt;     &gt;<br>
&gt;     &gt;      G cutoff = 6839.1799  (6112477 G-vectors)     FFT grid:<br>
&gt;     (180,180,500)<br>
&gt;     &gt;      G cutoff = 2735.6720  (1546505 G-vectors)  smooth grid:<br>
&gt;     (108,108,320)<br>
&gt;     &gt;<br>
&gt;     &gt;      Largest allocated arrays     est. size (Mb)     dimensions<br>
&gt;     &gt;         Kohn-Sham Wavefunctions        14.81 Mb     (  12134,  80)<br>
&gt;     &gt;         NL pseudopotentials            29.07 Mb     (  12134, 157)<br>
&gt;     &gt;         Each V/rho on FFT grid         31.64 Mb     (1036800,   2)<br>
&gt;     &gt;         Each G-vector array             2.91 Mb     ( 382028)<br>
&gt;     &gt;         G-vector shells                 1.02 Mb     ( 133817)<br>
&gt;     &gt;      Largest temporary arrays     est. size (Mb)     dimensions<br>
&gt;     &gt;         Auxiliary wavefunctions        59.25 Mb     (  12134, 320)<br>
&gt;     &gt;         Each subspace H/S matrix        1.56 Mb     (    320, 320)<br>
&gt;     &gt;         Each &lt;psi_i|beta_j&gt; matrix      0.19 Mb     (    157,  80)<br>
&gt;     &gt;         Arrays for rho mixing         126.56 Mb     (1036800,   8)<br>
&gt;     &gt;<br>
&gt;     &gt;      Check: negative/imaginary core charge=   -0.000006    0.000000<br>
&gt;     &gt;<br>
&gt;     &gt;      Initial potential from superposition of free atoms<br>
&gt;     &gt;      Check: negative starting charge=(component1):   -0.017143<br>
&gt;     &gt;      Check: negative starting charge=(component2):   -0.005642<br>
&gt;     &gt;<br>
&gt;     &gt;      starting charge  134.96666, renormalised to  134.00000<br>
&gt;     &gt;<br>
&gt;     &gt;      negative rho (up, down):  0.170E-01 0.560E-02<br>
&gt;     &gt;      Starting wfc are  113 atomic wfcs<br>
&gt;     &gt;<br>
&gt;     &gt;      total cpu time spent up to now is    273.74 secs<br>
&gt;     &gt;<br>
&gt;     &gt;      Self-consistent Calculation<br>
&gt;     &gt;<br>
&gt;     &gt;      iteration #  1     ecut=    30.00 Ry     beta=0.40<br>
&gt;     &gt;      Davidson diagonalization with overlap<br>
&gt;     &gt;<br>
&gt;     &gt;<br>
&gt;      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
&gt;     &gt;      from davcio : error #        10<br>
&gt;     &gt;      error while writing to file<br>
&gt;     &gt;<br>
&gt;      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
&gt;     &gt;<br>
&gt;     &gt;      stopping ...<br>
&gt;     &gt;<br>
&gt;     ------------------------------------------------------------------------<br>
&gt;     &gt;<br>
&gt;     &gt; _______________________________________________<br>
&gt;     &gt; Pw_forum mailing list<br>
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&gt;     &gt;<br>
&gt;<br>
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&gt;<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt; --<br>
&gt; Patrick Holvey<br>
</div>&gt; <a href="mailto:pholvey@nd.edu">pholvey@nd.edu</a> &lt;mailto:<a href="mailto:pholvey@nd.edu">pholvey@nd.edu</a>&gt;<br>
<div class="im">&gt; 442 Siegfried Hall<br>
&gt; Notre Dame, IN 46556<br>
&gt; Cell: (865)-659-9908<br>
</div><div><div></div><div class="h5">&gt; ------------------------------------------------------------------------<br>
&gt;<br>
&gt; _______________________________________________<br>
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&gt;<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Patrick Holvey<br><a href="mailto:pholvey@nd.edu">pholvey@nd.edu</a><br>442 Siegfried Hall<br>Notre Dame, IN 46556<br>Cell: (865)-659-9908<br>