<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">I have a question on order of total energy. I am getting wiered number!, though SCF is converging!. The energy value looks like it is huge. Here is my input and output file. Any suggestions?</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default"><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â &CONTROL</font></div><div class="gmail_default">
<font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â calculation = 'scf' ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â outdir = '/home/owner/' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â pseudo_dir = '/host/qexpress/espresso-5.0.2/pseudo/' ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â prefix = 'gaoself' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â /</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â &SYSTEM</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â Â ibrav = -12,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â Â Â Â A = 12.34 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â Â Â Â B = 3.08 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â Â Â Â C = 5.87 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â Â cosAB = 0 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â Â cosAC = -0.24 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â Â cosBC = 0 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â Â Â nat = 10,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â Â ntyp = 2,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â ecutwfc = 70 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â ecutrho = 840 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â Â nosym = .true. ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â Â nbnd = 50,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â tot_charge = 0.000000,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â occupations = 'smearing' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â Â degauss = 0.01 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â smearing = 'gaussian' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â exxdiv_treatment = 'gygi-baldereschi' ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â /</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â &ELECTRONS</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â electron_maxstep = 200,</font></div><div class="gmail_default">
<font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â Â conv_thr = 5.D-14 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â startingpot = 'file' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â startingwfc = 'atomic' ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â mixing_mode = 'local-TF' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â mixing_beta = 0.4 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â Â Â mixing_ndim = 10,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â Â Â diagonalization = 'david' ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â /</font></div><div class="gmail_default">
<font face="arial, helvetica, sans-serif">ATOMIC_SPECIES</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">  Ga  31.00000  Ga.pbe-mt_fhi.UPF </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">  O   8.00000  O.pbe-kjpaw.UPF </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">ATOMIC_POSITIONS angstrom </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">  Ga    0.003340000   0.000000000   4.524200000   1  0  1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">  Ga   -0.010300000   0.000000000   4.529900000   1  0  1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">  Ga    3.253000000   0.000000000   3.908800000   1  0  1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">  Ga    3.240700000   0.000000000   3.908800000   1  0  1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">  O    1.857800000   0.000000000   0.621080000   1  0  1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â O Â Â Â 1.918300000 Â Â 0.000000000 Â Â 0.575400000 Â Â 1 Â 0 Â 1Â </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â O Â Â Â 5.746000000 Â Â 0.000000000 Â Â 1.464300000 Â Â 1 Â 0 Â 1Â </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â O Â Â Â 5.761100000 Â Â 0.000000000 Â Â 1.452900000 Â Â 1 Â 0 Â 1Â </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â O Â Â Â 9.578100000 Â Â 0.000000000 Â Â 2.484300000 Â Â 1 Â 0 Â 1Â </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">  O    9.602800000   0.000000000   2.484300000   1  0  1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">K_POINTS automatic </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â 3 3 3 Â 0 0 0Â </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br>
</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">My out file is here..</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default">
<font face="arial, helvetica, sans-serif"><div class="gmail_default"><br></div><div class="gmail_default">Â Â Â Program PWSCF v.5.0.2 (svn rev. 9392) starts on 19Dec2013 at 16:54:47Â </div><div class="gmail_default"><br></div>
<div class="gmail_default">Â Â Â This program is part of the open-source Quantum ESPRESSO suite</div><div class="gmail_default">Â Â Â for quantum simulation of materials; please cite</div><div class="gmail_default">Â Â Â Â Â "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div class="gmail_default">     URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </div><div class="gmail_default">   in publications or presentations arising from this work. More details at</div>
<div class="gmail_default">Â Â Â <a href="http://www.quantum-espresso.org/quote.php">http://www.quantum-espresso.org/quote.php</a></div><div class="gmail_default"><br></div><div class="gmail_default">Â Â Â Serial version</div>
<div class="gmail_default"><br></div><div class="gmail_default">Â Â Â Current dimensions of program PWSCF are:</div><div class="gmail_default">Â Â Â Max number of different atomic species (ntypx) = 10</div><div class="gmail_default">
   Max number of k-points (npk) =  40000</div><div class="gmail_default">   Max angular momentum in pseudopotentials (lmaxx) =  3</div><div class="gmail_default">   Waiting for input...</div><div class="gmail_default">
   Reading input from standard input</div><div class="gmail_default">        file Ga.pbe-mt_fhi.UPF: wavefunction(s)  4d 4f renormalized</div><div class="gmail_default"><br></div><div class="gmail_default">   G-vector sticks info</div>
<div class="gmail_default">   --------------------</div><div class="gmail_default">   sticks:  dense  smooth   PW   G-vecs:   dense  smooth    PW</div><div class="gmail_default">   Sum     9059   3023   841        600859  115693  16833</div>
<div class="gmail_default"><br></div><div class="gmail_default"><br></div><div class="gmail_default"><br></div><div class="gmail_default">   bravais-lattice index   =      -12</div><div class="gmail_default">   lattice parameter (alat)  =    23.3192  a.u.</div>
<div class="gmail_default">   unit-cell volume      =   1461.5653 (a.u.)^3</div><div class="gmail_default">   number of atoms/cell    =      10</div><div class="gmail_default">   number of atomic types   =       2</div>
<div class="gmail_default">   number of electrons    =     48.00</div><div class="gmail_default">   number of Kohn-Sham states=      50</div><div class="gmail_default">   kinetic-energy cutoff   =    70.0000  Ry</div>
<div class="gmail_default">   charge density cutoff   =   840.0000  Ry</div><div class="gmail_default">   convergence threshold   =    5.0E-14</div><div class="gmail_default">   mixing beta        =    0.4000</div>
<div class="gmail_default">   number of iterations used =      10  local-TF  mixing</div><div class="gmail_default">   Exchange-correlation    =  SLA  PW  PBX  PBC ( 1 4 3 4 0)</div><div class="gmail_default">
   EXX-fraction        =     0.00</div><div class="gmail_default"><br></div><div class="gmail_default">   celldm(1)=  23.319220  celldm(2)=  0.249595  celldm(3)=  0.475689</div><div class="gmail_default">   celldm(4)=  0.000000  celldm(5)=  -0.240000  celldm(6)=  0.000000</div>
<div class="gmail_default"><br></div><div class="gmail_default">Â Â Â crystal axes: (cart. coord. in units of alat)</div><div class="gmail_default">Â Â Â Â Â Â Â Â a(1) = ( Â 1.000000 Â 0.000000 Â 0.000000 ) Â </div><div class="gmail_default">
        a(2) = (  0.000000  0.249595  0.000000 )  </div><div class="gmail_default">        a(3) = (  -0.114165  0.000000  0.461786 )  </div><div class="gmail_default"><br></div><div class="gmail_default">
   reciprocal axes: (cart. coord. in units 2 pi/alat)</div><div class="gmail_default">        b(1) = (  1.000000 -0.000000  0.247226 )  </div><div class="gmail_default">        b(2) = (  0.000000  4.006494 -0.000000 )  </div>
<div class="gmail_default">Â Â Â Â Â Â Â Â b(3) = ( Â 0.000000 Â 0.000000 Â 2.165506 ) Â </div><div class="gmail_default"><br></div><div class="gmail_default"><br></div><div class="gmail_default">Â Â Â PseudoPot. # 1 for Ga read from file:</div>
<div class="gmail_default">Â Â Â /host/qexpress/espresso-5.0.2/pseudo/Ga.pbe-mt_fhi.UPF</div><div class="gmail_default">Â Â Â MD5 check sum: d2addd91d8bcf9a88adfbbdfd2637de8</div><div class="gmail_default">Â Â Â Pseudo is Norm-conserving, Zval = Â 3.0</div>
<div class="gmail_default">   Generated using FHI98PP, converted with fhi2upf.x v.5.0.2</div><div class="gmail_default">   Using radial grid of  529 points,  3 beta functions with: </div><div class="gmail_default">        l(1) =  1</div>
<div class="gmail_default">        l(2) =  2</div><div class="gmail_default">        l(3) =  3</div><div class="gmail_default"><br></div><div class="gmail_default">   PseudoPot. # 2 for  O read from file:</div>
<div class="gmail_default">Â Â Â /host/qexpress/espresso-5.0.2/pseudo/O.pbe-kjpaw.UPF</div><div class="gmail_default">Â Â Â MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a</div><div class="gmail_default">Â Â Â Pseudo is Projector augmented-wave + core cor, Zval = Â 6.0</div>
<div class="gmail_default">Â Â Â Generated using "atomic" code by A. Dal Corso (espresso distribution)</div><div class="gmail_default">Â Â Â Shape of augmentation charge: BESSEL</div><div class="gmail_default">Â Â Â Using radial grid of 1095 points, Â 4 beta functions with:Â </div>
<div class="gmail_default">Â Â Â Â Â Â Â Â l(1) = Â 0</div><div class="gmail_default">Â Â Â Â Â Â Â Â l(2) = Â 0</div><div class="gmail_default">Â Â Â Â Â Â Â Â l(3) = Â 1</div><div class="gmail_default">Â Â Â Â Â Â Â Â l(4) = Â 1</div>
<div class="gmail_default">   Q(r) pseudized with 0 coefficients </div><div class="gmail_default"><br></div><div class="gmail_default"><br></div><div class="gmail_default">   atomic species  valence   mass   pseudopotential</div>
<div class="gmail_default">    Ga       3.00   31.00000   Ga( 1.00)</div><div class="gmail_default">    O        6.00   8.00000    O( 1.00)</div><div class="gmail_default"><br></div><div class="gmail_default">
   No symmetry found</div><div class="gmail_default"><br></div><div class="gmail_default"><br></div><div class="gmail_default"><br></div><div class="gmail_default">  Cartesian axes</div><div class="gmail_default"><br>
</div>
<div class="gmail_default">   site n.   atom          positions (alat units)</div><div class="gmail_default">     1      Ga  tau(  1) = (  0.0002707  0.0000000  0.3666288  )</div><div class="gmail_default">
     2      Ga  tau(  2) = (  -0.0008347  0.0000000  0.3670908  )</div><div class="gmail_default">     3      Ga  tau(  3) = (  0.2636143  0.0000000  0.3167585  )</div><div class="gmail_default">
     4      Ga  tau(  4) = (  0.2626175  0.0000000  0.3167585  )</div>
<div class="gmail_default">Â Â Â Â Â 5 Â Â Â Â Â O Â tau( Â 5) = ( Â 0.1505511 Â 0.0000000 Â 0.0503306 Â )</div><div class="gmail_default">Â Â Â Â Â 6 Â Â Â Â Â O Â tau( Â 6) = ( Â 0.1554538 Â 0.0000000 Â 0.0466288 Â )</div>
<div class="gmail_default">
     7      O  tau(  7) = (  0.4656402  0.0000000  0.1186629  )</div><div class="gmail_default">     8      O  tau(  8) = (  0.4668639  0.0000000  0.1177391  )</div><div class="gmail_default">
     9      O  tau(  9) = (  0.7761831  0.0000000  0.2013209  )</div>
<div class="gmail_default">Â Â Â Â 10 Â Â Â Â Â O Â tau( Â 10) = ( Â 0.7781848 Â 0.0000000 Â 0.2013209 Â )</div><div class="gmail_default"><br></div><div class="gmail_default">Â Â Â number of k points= Â Â 14 Â gaussian smearing, width (Ry)= Â 0.0100</div>
<div class="gmail_default">Â Â Â Â Â Â Â Â Â Â Â Â cart. coord. in units 2pi/alat</div><div class="gmail_default">Â Â Â Â k( Â Â 1) = ( Â 0.0000000 Â 0.0000000 Â 0.0000000), wk = Â 0.0740741</div><div class="gmail_default">
    k(   2) = (  0.0000000  0.0000000  0.7218354), wk =  0.1481481</div><div class="gmail_default">    k(   3) = (  0.0000000  1.3354978  0.0000000), wk =  0.1481481</div><div class="gmail_default">    k(   4) = (  0.0000000  1.3354978  0.7218354), wk =  0.1481481</div>
<div class="gmail_default">Â Â Â Â k( Â Â 5) = ( Â 0.0000000 Â 1.3354978 Â -0.7218354), wk = Â 0.1481481</div><div class="gmail_default">Â Â Â Â k( Â Â 6) = ( Â 0.3333333 Â 0.0000000 Â 0.0824086), wk = Â 0.1481481</div><div class="gmail_default">
    k(   7) = (  0.3333333  0.0000000  0.8042439), wk =  0.1481481</div><div class="gmail_default">    k(   8) = (  0.3333333  0.0000000  -0.6394268), wk =  0.1481481</div><div class="gmail_default">    k(   9) = (  0.3333333  1.3354978  0.0824086), wk =  0.1481481</div>
<div class="gmail_default">Â Â Â Â k( Â 10) = ( Â 0.3333333 Â 1.3354978 Â 0.8042439), wk = Â 0.1481481</div><div class="gmail_default">Â Â Â Â k( Â 11) = ( Â 0.3333333 Â 1.3354978 Â -0.6394268), wk = Â 0.1481481</div><div class="gmail_default">
    k(  12) = (  0.3333333  -1.3354978  0.0824086), wk =  0.1481481</div><div class="gmail_default">    k(  13) = (  0.3333333  -1.3354978  0.8042439), wk =  0.1481481</div><div class="gmail_default">    k(  14) = (  0.3333333  -1.3354978  -0.6394268), wk =  0.1481481</div>
<div class="gmail_default"><br></div><div class="gmail_default">   Dense  grid:  600859 G-vectors   FFT dimensions: ( 216,  54, 108)</div><div class="gmail_default"><br></div><div class="gmail_default">   Smooth grid:  115693 G-vectors   FFT dimensions: ( 125,  32,  60)</div>
<div class="gmail_default"><br></div><div class="gmail_default">   Largest allocated arrays   est. size (Mb)   dimensions</div><div class="gmail_default">    Kohn-Sham Wavefunctions     11.05 Mb   (  14483,  50)</div>
<div class="gmail_default">    NL pseudopotentials       23.87 Mb   (  14483,  108)</div><div class="gmail_default">    Each V/rho on FFT grid     19.22 Mb   (1259712)</div><div class="gmail_default">
    Each G-vector array       4.58 Mb   ( 600859)</div><div class="gmail_default">    G-vector shells         1.18 Mb   ( 154426)</div><div class="gmail_default">   Largest temporary arrays   est. size (Mb)   dimensions</div>
<div class="gmail_default">    Auxiliary wavefunctions     44.20 Mb   (  14483,  200)</div><div class="gmail_default">    Each subspace H/S matrix     0.61 Mb   ( 200, 200)</div><div class="gmail_default">
    Each <psi_i|beta_j> matrix    0.08 Mb   (   108,  50)</div><div class="gmail_default">    Arrays for rho mixing     192.22 Mb   (1259712,  10)</div><div class="gmail_default"><br></div><div class="gmail_default">
   The initial density is read from file :</div><div class="gmail_default">   /home/owner/gaoself.save/charge-density.dat</div><div class="gmail_default"><br></div><div class="gmail_default">   Starting wfc are  88 atomic wfcs</div>
<div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is    111.8 secs</div><div class="gmail_default"><br></div><div class="gmail_default">   per-process dynamical memory:  265.0 Mb</div>
<div class="gmail_default"><br></div><div class="gmail_default">   Self-consistent Calculation</div><div class="gmail_default"><br></div><div class="gmail_default">   iteration #  1   ecut=   70.00 Ry   beta=0.40</div>
<div class="gmail_default">Â Â Â Davidson diagonalization with overlap</div><div class="gmail_default">Â Â Â ethr = Â 1.00E-05, Â avg # of iterations = 16.9</div><div class="gmail_default"><br></div><div class="gmail_default">
   negative rho (up, down):  0.683E-06 0.000E+00</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is    637.4 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4946.78695244 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4944.91791480 Ry</div><div class="gmail_default">   estimated scf accuracy   <    10.69244412 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration #  2   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.00E-02,  avg # of iterations =  1.0</div><div class="gmail_default"><br></div><div class="gmail_default">   negative rho (up, down):  0.161E-02 0.000E+00</div><div class="gmail_default"><br></div><div class="gmail_default">
   total cpu time spent up to now is    740.7 secs</div><div class="gmail_default"><br></div><div class="gmail_default">   total energy        =   4949.30559241 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4946.68129906 Ry</div>
<div class="gmail_default">   estimated scf accuracy   <    6.17867873 Ry</div><div class="gmail_default"><br></div><div class="gmail_default">   iteration #  3   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">
   Davidson diagonalization with overlap</div><div class="gmail_default">   ethr =  1.00E-02,  avg # of iterations =  1.4</div><div class="gmail_default"><br></div><div class="gmail_default">   negative rho (up, down):  0.215E-03 0.000E+00</div>
<div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is    844.3 secs</div><div class="gmail_default"><br></div><div class="gmail_default">   total energy        =   4948.57343128 Ry</div>
<div class="gmail_default">   Harris-Foulkes estimate  =   4948.44450193 Ry</div><div class="gmail_default">   estimated scf accuracy   <    0.95276848 Ry</div><div class="gmail_default"><br></div><div class="gmail_default">
   iteration #  4   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">   ethr =  1.98E-03,  avg # of iterations =  5.0</div><div class="gmail_default">
<br></div><div class="gmail_default">   negative rho (up, down):  0.105E-05 0.000E+00</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is    961.0 secs</div><div class="gmail_default">
<br></div><div class="gmail_default">   total energy        =   4948.63966786 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.52408429 Ry</div><div class="gmail_default">   estimated scf accuracy   <    0.37290920 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration #  5   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  7.77E-04,  avg # of iterations =  3.9</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   1090.0 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.69182809 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.60699121 Ry</div><div class="gmail_default">   estimated scf accuracy   <    0.28554286 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration #  6   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  5.95E-04,  avg # of iterations =  1.1</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   1193.1 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.68116852 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67276687 Ry</div><div class="gmail_default">   estimated scf accuracy   <    0.01879843 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration #  7   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  3.92E-05,  avg # of iterations =  7.4</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   1416.1 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67659939 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67623945 Ry</div><div class="gmail_default">   estimated scf accuracy   <    0.00538817 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration #  8   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.12E-05,  avg # of iterations =  2.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   1523.6 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67664412 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67647246 Ry</div><div class="gmail_default">   estimated scf accuracy   <    0.00075900 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration #  9   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.58E-06,  avg # of iterations =  5.6</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   1641.2 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67660970 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67651596 Ry</div><div class="gmail_default">   estimated scf accuracy   <    0.00079315 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 10   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.58E-06,  avg # of iterations =  1.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   1744.6 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67656635 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653403 Ry</div><div class="gmail_default">   estimated scf accuracy   <    0.00039428 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 11   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  8.21E-07,  avg # of iterations =  1.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   1849.5 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67654647 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653752 Ry</div><div class="gmail_default">   estimated scf accuracy   <    0.00014788 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 12   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  3.08E-07,  avg # of iterations =  1.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   1955.2 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653912 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653842 Ry</div><div class="gmail_default">   estimated scf accuracy   <    0.00001989 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 13   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  4.14E-08,  avg # of iterations =  2.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   2061.8 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653724 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653742 Ry</div><div class="gmail_default">   estimated scf accuracy   <    0.00000033 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 14   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  6.98E-10,  avg # of iterations =  4.3</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   2213.5 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653671 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653668 Ry</div><div class="gmail_default">   estimated scf accuracy   <    0.00000100 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 15   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  6.98E-10,  avg # of iterations =  2.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   2325.0 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653662 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653664 Ry</div><div class="gmail_default">   estimated scf accuracy   <    0.00000018 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 16   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  3.83E-10,  avg # of iterations =  1.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   2430.0 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653659 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653661 Ry</div><div class="gmail_default">   estimated scf accuracy   <      6.8E-09 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 17   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.42E-11,  avg # of iterations =  3.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   2550.5 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653659 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653659 Ry</div><div class="gmail_default">   estimated scf accuracy   <      4.9E-10 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 18   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.02E-12,  avg # of iterations =  3.1</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   2671.1 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653658 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653659 Ry</div><div class="gmail_default">   estimated scf accuracy   <      2.2E-10 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 19   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  4.57E-13,  avg # of iterations =  4.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   2826.5 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653659 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653658 Ry</div><div class="gmail_default">   estimated scf accuracy   <    0.00000001 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 20   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  4.57E-13,  avg # of iterations =  4.3</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   2985.4 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653659 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653658 Ry</div><div class="gmail_default">   estimated scf accuracy   <      1.3E-09 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 21   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  4.57E-13,  avg # of iterations =  2.9</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   3112.1 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653659 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653659 Ry</div><div class="gmail_default">   estimated scf accuracy   <      1.1E-11 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 22   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.00E-13,  avg # of iterations =  2.9</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   3222.0 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653658 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653659 Ry</div><div class="gmail_default">   estimated scf accuracy   <      3.7E-12 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 23   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.00E-13,  avg # of iterations =  4.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   3365.7 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653658 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653658 Ry</div><div class="gmail_default">   estimated scf accuracy   <      7.8E-11 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 24   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.00E-13,  avg # of iterations =  2.3</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   3486.4 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653659 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653658 Ry</div><div class="gmail_default">   estimated scf accuracy   <      2.6E-10 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 25   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.00E-13,  avg # of iterations =  4.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   3650.6 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653659 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653659 Ry</div><div class="gmail_default">   estimated scf accuracy   <      1.4E-10 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 26   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.00E-13,  avg # of iterations =  3.9</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   3790.5 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653659 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653659 Ry</div><div class="gmail_default">   estimated scf accuracy   <      8.7E-13 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 27   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.00E-13,  avg # of iterations =  1.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   3893.7 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653659 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653659 Ry</div><div class="gmail_default">   estimated scf accuracy   <      2.9E-13 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 28   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.00E-13,  avg # of iterations =  1.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   3998.8 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653659 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653659 Ry</div><div class="gmail_default">   estimated scf accuracy   <      6.0E-13 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 29   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.00E-13,  avg # of iterations =  1.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   4104.0 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653659 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653659 Ry</div><div class="gmail_default">   estimated scf accuracy   <      3.1E-13 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 30   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.00E-13,  avg # of iterations =  1.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   4206.8 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   total energy        =   4948.67653659 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653659 Ry</div><div class="gmail_default">   estimated scf accuracy   <      1.5E-13 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   iteration # 31   ecut=   70.00 Ry   beta=0.40</div><div class="gmail_default">   Davidson diagonalization with overlap</div><div class="gmail_default">
   ethr =  1.00E-13,  avg # of iterations =  1.0</div><div class="gmail_default"><br></div><div class="gmail_default">   total cpu time spent up to now is   4308.1 secs</div><div class="gmail_default"><br></div><div class="gmail_default">
   End of self-consistent calculation</div><div class="gmail_default"><br></div><div class="gmail_default">     k = 0.0000 0.0000 0.0000 ( 14483 PWs)  bands (ev):</div><div class="gmail_default"><br></div><div class="gmail_default">
  -89.6706 -89.6234 -89.5349 -89.3444 -89.3035 -89.2157 -85.8633 -85.6315</div><div class="gmail_default">  -85.6233 -39.7102 -39.5198 -39.2495  -9.4270  -8.1362  -2.0012  -1.2305</div><div class="gmail_default">  -0.2583  0.7355  0.8580  1.6233  1.9001  2.5396  2.9760  3.0213</div>
<div class="gmail_default">Â Â Â 3.2705 Â 3.4595 Â 3.8248 Â 4.9809 Â 5.4236 Â 5.6166 Â 6.0868 Â 6.0909</div><div class="gmail_default">Â Â Â 6.3638 Â 6.5802 Â 7.2603 Â 7.6113 Â 8.4522 Â 8.6319 Â 8.9447 Â 9.0384</div><div class="gmail_default">
   9.1007  9.1402  9.3259  9.4740  9.8839  9.9973  10.6056  11.4244</div><div class="gmail_default">  11.5616  11.6672</div><div class="gmail_default"><br></div><div class="gmail_default">     k = 0.0000 0.0000 0.7218 ( 14417 PWs)  bands (ev):</div>
<div class="gmail_default"><br></div><div class="gmail_default">Â Â -89.6705 -89.6234 -89.5348 -89.3444 -89.3035 -89.2156 -85.8633 -85.6315</div><div class="gmail_default">Â Â -85.6232 -39.7102 -39.5198 -39.2494 Â -9.4644 Â -8.0971 Â -2.0763 Â -1.1269</div>
<div class="gmail_default">Â Â -0.6082 Â 0.5827 Â 1.0293 Â 1.6847 Â 2.2727 Â 2.7029 Â 3.0208 Â 3.0540</div><div class="gmail_default">Â Â Â 3.4174 Â 3.4939 Â 4.1789 Â 4.9469 Â 5.2031 Â 5.6369 Â 6.1062 Â 6.1239</div><div class="gmail_default">
   6.3651  6.6371  6.8889  7.5932  8.0571  8.6355  8.9284  9.0183</div><div class="gmail_default">   9.0967  9.1155  9.3179  9.4791  9.6537  9.8763  10.5017  11.1351</div><div class="gmail_default">  11.3980  11.8489</div>
<div class="gmail_default"><br></div><div class="gmail_default">Â Â Â Â Â k = 0.0000 1.3355 0.0000 ( 14442 PWs) Â bands (ev):</div><div class="gmail_default"><br></div><div class="gmail_default">Â Â -89.6704 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314</div>
<div class="gmail_default">Â Â -85.6251 -39.6478 -39.4581 -39.1836 Â -8.2182 Â -6.8068 Â -2.1649 Â -0.9944</div><div class="gmail_default">Â Â -0.1906 Â 0.1351 Â 0.6409 Â 0.9040 Â 1.0095 Â 2.0041 Â 2.1538 Â 2.7111</div><div class="gmail_default">
   3.1294  3.6315  3.9640  4.3825  5.1784  5.8075  5.9843  6.1886</div><div class="gmail_default">   6.3284  6.4950  6.7634  6.7804  7.0175  7.1173  7.3726  7.5464</div><div class="gmail_default">   7.9592  8.2775  9.0427  9.9991  10.7824  10.9872  11.1863  11.8125</div>
<div class="gmail_default">Â Â 12.0242 Â 12.1396</div><div class="gmail_default"><br></div><div class="gmail_default">Â Â Â Â Â k = 0.0000 1.3355 0.7218 ( 14458 PWs) Â bands (ev):</div><div class="gmail_default"><br></div>
<div class="gmail_default">Â Â -89.6705 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314</div><div class="gmail_default">Â Â -85.6252 -39.6478 -39.4581 -39.1836 Â -8.2528 Â -6.7709 Â -2.1365 Â -1.0472</div><div class="gmail_default">
  -0.0923  0.1519  0.5307  0.6930  1.0792  1.7799  2.3658  2.7308</div><div class="gmail_default">   2.9863  3.8313  4.0202  4.8467  5.3126  5.7522  5.9086  6.0861</div><div class="gmail_default">   6.4005  6.5023  6.6857  6.9104  6.9271  7.2107  7.3396  7.5544</div>
<div class="gmail_default">Â Â Â 7.8730 Â 8.3504 Â 8.7514 Â 10.1731 Â 10.7338 Â 10.9416 Â 11.1357 Â 11.8178</div><div class="gmail_default">Â Â 12.1608 Â 12.2637</div><div class="gmail_default"><br></div><div class="gmail_default">
     k = 0.0000 1.3355-0.7218 ( 14458 PWs)  bands (ev):</div><div class="gmail_default"><br></div><div class="gmail_default">  -89.6705 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314</div><div class="gmail_default">
  -85.6252 -39.6478 -39.4581 -39.1836  -8.2528  -6.7709  -2.1365  -1.0472</div><div class="gmail_default">  -0.0923  0.1519  0.5307  0.6930  1.0792  1.7799  2.3658  2.7308</div><div class="gmail_default">   2.9863  3.8313  4.0202  4.8467  5.3126  5.7522  5.9086  6.0861</div>
<div class="gmail_default">Â Â Â 6.4005 Â 6.5023 Â 6.6857 Â 6.9104 Â 6.9271 Â 7.2107 Â 7.3396 Â 7.5544</div><div class="gmail_default">Â Â Â 7.8730 Â 8.3504 Â 8.7514 Â 10.1731 Â 10.7338 Â 10.9416 Â 11.1357 Â 11.8178</div><div class="gmail_default">
  12.1608  12.2637</div><div class="gmail_default"><br></div><div class="gmail_default">     k = 0.3333 0.0000 0.0824 ( 14479 PWs)  bands (ev):</div><div class="gmail_default"><br></div><div class="gmail_default">
  -89.6706 -89.6234 -89.5349 -89.3444 -89.3035 -89.2156 -85.8633 -85.6315</div><div class="gmail_default">  -85.6233 -39.7102 -39.5198 -39.2495  -9.4270  -8.1362  -2.0020  -1.2268</div><div class="gmail_default">  -0.2599  0.7470  0.8144  1.6859  1.9313  2.4629  3.0136  3.0213</div>
<div class="gmail_default">Â Â Â 3.1241 Â 3.5234 Â 3.9124 Â 5.0386 Â 5.3204 Â 5.5838 Â 6.0909 Â 6.1770</div><div class="gmail_default">Â Â Â 6.2988 Â 6.5743 Â 7.2691 Â 7.7612 Â 8.2943 Â 8.6320 Â 8.9449 Â 9.0386</div><div class="gmail_default">
   9.1008  9.1400  9.3256  9.4747  9.8840  9.9243  10.6799  11.4245</div><div class="gmail_default">  11.4653  11.8955</div><div class="gmail_default"><br></div><div class="gmail_default">     k = 0.3333 0.0000 0.8042 ( 14442 PWs)  bands (ev):</div>
<div class="gmail_default"><br></div><div class="gmail_default">Â Â -89.6705 -89.6234 -89.5348 -89.3444 -89.3035 -89.2156 -85.8633 -85.6315</div><div class="gmail_default">Â Â -85.6232 -39.7102 -39.5198 -39.2494 Â -9.4644 Â -8.0971 Â -2.0749 Â -1.1218</div>
<div class="gmail_default">Â Â -0.6220 Â 0.5597 Â 1.0564 Â 1.7916 Â 2.1815 Â 2.6640 Â 3.0208 Â 3.0758</div><div class="gmail_default">Â Â Â 3.3746 Â 3.4926 Â 4.1596 Â 5.1334 Â 5.2422 Â 5.5971 Â 5.9371 Â 6.1238</div><div class="gmail_default">
   6.2946  6.6891  6.9956  7.5387  8.0777  8.6355  8.9282  9.0182</div><div class="gmail_default">   9.0962  9.1162  9.3174  9.4795  9.6616  9.8764  10.2975  11.3980</div><div class="gmail_default">  11.4970  11.9018</div>
<div class="gmail_default"><br></div><div class="gmail_default">Â Â Â Â Â k = 0.3333 0.0000-0.6394 ( 14424 PWs) Â bands (ev):</div><div class="gmail_default"><br></div><div class="gmail_default">Â Â -89.6705 -89.6234 -89.5348 -89.3444 -89.3035 -89.2156 -85.8633 -85.6315</div>
<div class="gmail_default">Â Â -85.6232 -39.7102 -39.5198 -39.2494 Â -9.4644 Â -8.0971 Â -2.0733 Â -1.1326</div><div class="gmail_default">Â Â -0.6074 Â 0.5592 Â 1.0394 Â 1.7323 Â 2.2611 Â 2.7127 Â 3.0208 Â 3.0908</div><div class="gmail_default">
   3.4018  3.5169  3.9684  4.9735  5.2496  5.8686  6.0635  6.1238</div><div class="gmail_default">   6.3526  6.5809  6.8430  7.4068  8.2587  8.6356  8.9281  9.0186</div><div class="gmail_default">   9.0967  9.1157  9.3175  9.4792  9.7409  9.8763  10.2501  11.3979</div>
<div class="gmail_default">Â Â 11.4369 Â 11.9129</div><div class="gmail_default"><br></div><div class="gmail_default">Â Â Â Â Â k = 0.3333 1.3355 0.0824 ( 14451 PWs) Â bands (ev):</div><div class="gmail_default"><br></div>
<div class="gmail_default">Â Â -89.6704 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314</div><div class="gmail_default">Â Â -85.6252 -39.6478 -39.4581 -39.1836 Â -8.2182 Â -6.8068 Â -2.1648 Â -0.9942</div><div class="gmail_default">
  -0.1935  0.1304  0.6777  0.8471  1.0461  2.0153  2.1213  2.7385</div><div class="gmail_default">   3.1469  3.5092  3.9319  4.5839  5.2094  5.7463  5.9105  6.1809</div><div class="gmail_default">   6.3530  6.4851  6.7372  6.8246  6.9693  7.1321  7.2771  7.6326</div>
<div class="gmail_default">Â Â Â 7.9353 Â 8.4540 Â 8.9161 Â 10.0437 Â 10.7264 Â 10.8954 Â 11.3140 Â 11.8460</div><div class="gmail_default">Â Â 11.8877 Â 12.1819</div><div class="gmail_default"><br></div><div class="gmail_default">
     k = 0.3333 1.3355 0.8042 ( 14460 PWs)  bands (ev):</div><div class="gmail_default"><br></div><div class="gmail_default">  -89.6705 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314</div><div class="gmail_default">
  -85.6252 -39.6478 -39.4581 -39.1836  -8.2528  -6.7709  -2.1364  -1.0461</div><div class="gmail_default">  -0.0871  0.1315  0.5375  0.7582  0.9957  1.7809  2.3803  2.7455</div><div class="gmail_default">   3.0812  3.7781  3.9276  4.7180  5.5768  5.7462  5.9282  6.1177</div>
<div class="gmail_default">Â Â Â 6.3835 Â 6.4538 Â 6.7270 Â 6.7520 Â 6.9115 Â 7.1903 Â 7.4088 Â 7.5623</div><div class="gmail_default">Â Â Â 7.8930 Â 8.3122 Â 8.7789 Â 10.2185 Â 10.5950 Â 11.0069 Â 11.1725 Â 11.8332</div><div class="gmail_default">
  11.9983  12.2502</div><div class="gmail_default"><br></div><div class="gmail_default">     k = 0.3333 1.3355-0.6394 ( 14453 PWs)  bands (ev):</div><div class="gmail_default"><br></div><div class="gmail_default">
  -89.6705 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314</div><div class="gmail_default">  -85.6252 -39.6478 -39.4581 -39.1836  -8.2528  -6.7709  -2.1365  -1.0452</div><div class="gmail_default">  -0.0951  0.1552  0.5255  0.6982  1.0687  1.7614  2.3669  2.7398</div>
<div class="gmail_default">Â Â Â 3.0646 Â 3.8214 Â 4.1779 Â 4.4070 Â 5.4976 Â 5.7899 Â 5.9075 Â 6.0626</div><div class="gmail_default">Â Â Â 6.4624 Â 6.4902 Â 6.7192 Â 6.8904 Â 6.9691 Â 7.2517 Â 7.4115 Â 7.4750</div><div class="gmail_default">
   7.8092  8.1593  8.9048  10.1758  10.6618  11.0410  11.1572  11.8151</div><div class="gmail_default">  12.0531  12.2283</div><div class="gmail_default"><br></div><div class="gmail_default">     k = 0.3333-1.3355 0.0824 ( 14451 PWs)  bands (ev):</div>
<div class="gmail_default"><br></div><div class="gmail_default">Â Â -89.6704 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314</div><div class="gmail_default">Â Â -85.6252 -39.6478 -39.4581 -39.1836 Â -8.2182 Â -6.8068 Â -2.1648 Â -0.9942</div>
<div class="gmail_default">Â Â -0.1935 Â 0.1304 Â 0.6777 Â 0.8471 Â 1.0461 Â 2.0153 Â 2.1213 Â 2.7385</div><div class="gmail_default">Â Â Â 3.1469 Â 3.5092 Â 3.9319 Â 4.5839 Â 5.2094 Â 5.7463 Â 5.9105 Â 6.1809</div><div class="gmail_default">
   6.3530  6.4851  6.7372  6.8246  6.9693  7.1321  7.2771  7.6326</div><div class="gmail_default">   7.9353  8.4540  8.9161  10.0437  10.7264  10.8954  11.3140  11.8460</div><div class="gmail_default">  11.8877  12.1819</div>
<div class="gmail_default"><br></div><div class="gmail_default">Â Â Â Â Â k = 0.3333-1.3355 0.8042 ( 14460 PWs) Â bands (ev):</div><div class="gmail_default"><br></div><div class="gmail_default">Â Â -89.6705 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314</div>
<div class="gmail_default">Â Â -85.6252 -39.6478 -39.4581 -39.1836 Â -8.2528 Â -6.7709 Â -2.1364 Â -1.0461</div><div class="gmail_default">Â Â -0.0871 Â 0.1315 Â 0.5375 Â 0.7582 Â 0.9957 Â 1.7809 Â 2.3803 Â 2.7455</div><div class="gmail_default">
   3.0812  3.7781  3.9276  4.7180  5.5768  5.7462  5.9282  6.1177</div><div class="gmail_default">   6.3835  6.4538  6.7270  6.7520  6.9115  7.1903  7.4088  7.5623</div><div class="gmail_default">   7.8930  8.3122  8.7789  10.2185  10.5950  11.0069  11.1725  11.8332</div>
<div class="gmail_default">Â Â 11.9983 Â 12.2502</div><div class="gmail_default"><br></div><div class="gmail_default">Â Â Â Â Â k = 0.3333-1.3355-0.6394 ( 14453 PWs) Â bands (ev):</div><div class="gmail_default"><br></div>
<div class="gmail_default">Â Â -89.6705 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314</div><div class="gmail_default">Â Â -85.6252 -39.6478 -39.4581 -39.1836 Â -8.2528 Â -6.7709 Â -2.1365 Â -1.0452</div><div class="gmail_default">
  -0.0951  0.1552  0.5255  0.6982  1.0687  1.7614  2.3669  2.7398</div><div class="gmail_default">   3.0646  3.8214  4.1779  4.4070  5.4976  5.7899  5.9075  6.0626</div><div class="gmail_default">   6.4624  6.4902  6.7192  6.8904  6.9691  7.2517  7.4115  7.4750</div>
<div class="gmail_default">Â Â Â 7.8092 Â 8.1593 Â 8.9048 Â 10.1758 Â 10.6618 Â 11.0410 Â 11.1572 Â 11.8151</div><div class="gmail_default">Â Â 12.0531 Â 12.2283</div><div class="gmail_default"><br></div><div class="gmail_default">
   the Fermi energy is   3.0516 ev</div><div class="gmail_default"><br></div><div class="gmail_default">!   total energy        =   4948.67653659 Ry</div><div class="gmail_default">   Harris-Foulkes estimate  =   4948.67653659 Ry</div>
<div class="gmail_default">   estimated scf accuracy   <      2.7E-14 Ry</div><div class="gmail_default"><br></div><div class="gmail_default">   The total energy is the sum of the following terms:</div><div class="gmail_default">
<br></div><div class="gmail_default">   one-electron contribution =   -418.28824981 Ry</div><div class="gmail_default">   hartree contribution    =   172.04233534 Ry</div><div class="gmail_default">   xc contribution      =   -53.20237765 Ry</div>
<div class="gmail_default">   ewald contribution     =   5304.14344253 Ry</div><div class="gmail_default">   one-center paw contrib.  =   -56.01162391 Ry</div><div class="gmail_default">   smearing contrib. (-TS)  =    -0.00698992 Ry</div>
<div class="gmail_default"><br></div><div class="gmail_default">   convergence has been achieved in  31 iterations</div><div class="gmail_default"><br></div><div class="gmail_default">   Writing output data file gaoself.save</div>
<div class="gmail_default"><br></div><div class="gmail_default">   init_run   :   110.77s CPU   111.46s WALL (    1 calls)</div><div class="gmail_default">   electrons   :  4133.19s CPU  4196.29s WALL (    1 calls)</div>
<div class="gmail_default"><br></div><div class="gmail_default">   Called by init_run:</div><div class="gmail_default">   wfcinit    :   61.09s CPU   61.41s WALL (    1 calls)</div><div class="gmail_default">
   potinit    :    2.61s CPU    2.71s WALL (    1 calls)</div><div class="gmail_default"><br></div><div class="gmail_default">   Called by electrons:</div><div class="gmail_default">   c_bands    :  3276.22s CPU  3322.64s WALL (    31 calls)</div>
<div class="gmail_default">   sum_band   :   555.02s CPU   563.02s WALL (    31 calls)</div><div class="gmail_default">   v_of_rho   :   59.86s CPU   61.53s WALL (    32 calls)</div><div class="gmail_default">
   newd     :   175.34s CPU   181.22s WALL (    32 calls)</div><div class="gmail_default">   mix_rho    :   52.21s CPU   52.50s WALL (    31 calls)</div><div class="gmail_default"><br></div><div class="gmail_default">
   Called by c_bands:</div><div class="gmail_default">   init_us_2   :   31.55s CPU   32.50s WALL (   882 calls)</div><div class="gmail_default">   cegterg    :  3208.49s CPU  3247.06s WALL (   434 calls)</div>
<div class="gmail_default"><br></div><div class="gmail_default">   Called by *egterg:</div><div class="gmail_default">   h_psi     :  1792.26s CPU  1796.64s WALL (   1789 calls)</div><div class="gmail_default">
   s_psi     :   204.21s CPU   204.56s WALL (   1789 calls)</div>
<div class="gmail_default">   g_psi     :    9.55s CPU    9.56s WALL (   1341 calls)</div><div class="gmail_default">   cdiaghg    :   35.02s CPU   35.06s WALL (   1775 calls)</div><div class="gmail_default">
<br></div><div class="gmail_default">   Called by h_psi:</div><div class="gmail_default">   add_vuspsi  :   459.63s CPU   460.47s WALL (   1789 calls)</div><div class="gmail_default"><br></div><div class="gmail_default">
   General routines</div><div class="gmail_default">   calbec    :   481.56s CPU   482.35s WALL (   2223 calls)</div><div class="gmail_default">   fft      :   33.55s CPU   33.61s WALL (   507 calls)</div>
<div class="gmail_default">   ffts     :   13.09s CPU   13.14s WALL (   1425 calls)</div><div class="gmail_default">   fftw     :   795.41s CPU   797.70s WALL (  136112 calls)</div><div class="gmail_default">
   interpolate  :    5.42s CPU    5.43s WALL (    63 calls)</div><div class="gmail_default">   davcio    :    0.41s CPU    8.88s WALL (   1316 calls)</div><div class="gmail_default"><br></div><div class="gmail_default">
<br></div><div class="gmail_default">   PAW routines</div><div class="gmail_default">   PAW_pot    :   17.22s CPU   17.24s WALL (    32 calls)</div><div class="gmail_default">   PAW_ddot   :   12.26s CPU   12.29s WALL (   1541 calls)</div>
<div class="gmail_default"><br></div><div class="gmail_default">Â Â Â PWSCF Â Â Â Â : Â Â 1h10m CPU Â Â Â Â 1h11m WALL</div><div class="gmail_default"><br></div><div class="gmail_default"><br></div><div class="gmail_default">
  This run was terminated on:  18: 6:35  19Dec2013       </div><div class="gmail_default"><br></div><div class="gmail_default">=------------------------------------------------------------------------------=</div><div class="gmail_default">
  JOB DONE.</div><div class="gmail_default">=------------------------------------------------------------------------------=</div><div class="gmail_default"><br></div><div class="gmail_default"><br></div></font></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">
<br></div></div></div>