<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"> &CONTROL</font></div><div class="gmail_default">
<font face="arial, helvetica, sans-serif"> calculation = 'scf' ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> outdir = '/home/owner/' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> pseudo_dir = '/host/qexpress/espresso-5.0.2/pseudo/' ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> prefix = 'gaoself' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> /</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> &SYSTEM</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> ibrav = -12,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> A = 12.34 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> B = 3.08 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> C = 5.87 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> cosAB = 0 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> cosAC = -0.24 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> cosBC = 0 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> nat = 10,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> ntyp = 2,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> ecutwfc = 70 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> ecutrho = 840 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> nosym = .true. ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> nbnd = 50,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> tot_charge = 0.000000,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> occupations = 'smearing' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> degauss = 0.01 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> smearing = 'gaussian' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> exxdiv_treatment = 'gygi-baldereschi' ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> /</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> &ELECTRONS</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> electron_maxstep = 200,</font></div><div class="gmail_default">
<font face="arial, helvetica, sans-serif"> conv_thr = 5.D-14 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> startingpot = 'file' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> startingwfc = 'atomic' ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> mixing_mode = 'local-TF' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> mixing_beta = 0.4 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> mixing_ndim = 10,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> diagonalization = 'david' ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> /</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"> O 1.918300000 0.000000000 0.575400000 1 0 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 5.746000000 0.000000000 1.464300000 1 0 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 5.761100000 0.000000000 1.452900000 1 0 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 9.578100000 0.000000000 2.484300000 1 0 1 </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"> 3 3 3 0 0 0 </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"> Program PWSCF v.5.0.2 (svn rev. 9392) starts on 19Dec2013 at 16:54:47 </div><div class="gmail_default"><br></div>
<div class="gmail_default"> This program is part of the open-source Quantum ESPRESSO suite</div><div class="gmail_default"> for quantum simulation of materials; please cite</div><div class="gmail_default"> "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"> <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"> Serial version</div>
<div class="gmail_default"><br></div><div class="gmail_default"> Current dimensions of program PWSCF are:</div><div class="gmail_default"> 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"> crystal axes: (cart. coord. in units of alat)</div><div class="gmail_default"> a(1) = ( 1.000000 0.000000 0.000000 ) </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"> b(3) = ( 0.000000 0.000000 2.165506 ) </div><div class="gmail_default"><br></div><div class="gmail_default"><br></div><div class="gmail_default"> PseudoPot. # 1 for Ga read from file:</div>
<div class="gmail_default"> /host/qexpress/espresso-5.0.2/pseudo/Ga.pbe-mt_fhi.UPF</div><div class="gmail_default"> MD5 check sum: d2addd91d8bcf9a88adfbbdfd2637de8</div><div class="gmail_default"> Pseudo is Norm-conserving, Zval = 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"> /host/qexpress/espresso-5.0.2/pseudo/O.pbe-kjpaw.UPF</div><div class="gmail_default"> MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a</div><div class="gmail_default"> Pseudo is Projector augmented-wave + core cor, Zval = 6.0</div>
<div class="gmail_default"> Generated using "atomic" code by A. Dal Corso (espresso distribution)</div><div class="gmail_default"> Shape of augmentation charge: BESSEL</div><div class="gmail_default"> Using radial grid of 1095 points, 4 beta functions with: </div>
<div class="gmail_default"> l(1) = 0</div><div class="gmail_default"> l(2) = 0</div><div class="gmail_default"> l(3) = 1</div><div class="gmail_default"> l(4) = 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"> 5 O tau( 5) = ( 0.1505511 0.0000000 0.0503306 )</div><div class="gmail_default"> 6 O tau( 6) = ( 0.1554538 0.0000000 0.0466288 )</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"> 10 O tau( 10) = ( 0.7781848 0.0000000 0.2013209 )</div><div class="gmail_default"><br></div><div class="gmail_default"> number of k points= 14 gaussian smearing, width (Ry)= 0.0100</div>
<div class="gmail_default"> cart. coord. in units 2pi/alat</div><div class="gmail_default"> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 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"> k( 5) = ( 0.0000000 1.3354978 -0.7218354), wk = 0.1481481</div><div class="gmail_default"> k( 6) = ( 0.3333333 0.0000000 0.0824086), wk = 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"> k( 10) = ( 0.3333333 1.3354978 0.8042439), wk = 0.1481481</div><div class="gmail_default"> k( 11) = ( 0.3333333 1.3354978 -0.6394268), wk = 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"> Davidson diagonalization with overlap</div><div class="gmail_default"> ethr = 1.00E-05, 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"> 3.2705 3.4595 3.8248 4.9809 5.4236 5.6166 6.0868 6.0909</div><div class="gmail_default"> 6.3638 6.5802 7.2603 7.6113 8.4522 8.6319 8.9447 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"> -89.6705 -89.6234 -89.5348 -89.3444 -89.3035 -89.2156 -85.8633 -85.6315</div><div class="gmail_default"> -85.6232 -39.7102 -39.5198 -39.2494 -9.4644 -8.0971 -2.0763 -1.1269</div>
<div class="gmail_default"> -0.6082 0.5827 1.0293 1.6847 2.2727 2.7029 3.0208 3.0540</div><div class="gmail_default"> 3.4174 3.4939 4.1789 4.9469 5.2031 5.6369 6.1062 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"> k = 0.0000 1.3355 0.0000 ( 14442 PWs) bands (ev):</div><div class="gmail_default"><br></div><div class="gmail_default"> -89.6704 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314</div>
<div class="gmail_default"> -85.6251 -39.6478 -39.4581 -39.1836 -8.2182 -6.8068 -2.1649 -0.9944</div><div class="gmail_default"> -0.1906 0.1351 0.6409 0.9040 1.0095 2.0041 2.1538 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"> 12.0242 12.1396</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"> 6.4005 6.5023 6.6857 6.9104 6.9271 7.2107 7.3396 7.5544</div>
<div class="gmail_default"> 7.8730 8.3504 8.7514 10.1731 10.7338 10.9416 11.1357 11.8178</div><div class="gmail_default"> 12.1608 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"> 6.4005 6.5023 6.6857 6.9104 6.9271 7.2107 7.3396 7.5544</div><div class="gmail_default"> 7.8730 8.3504 8.7514 10.1731 10.7338 10.9416 11.1357 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"> 3.1241 3.5234 3.9124 5.0386 5.3204 5.5838 6.0909 6.1770</div><div class="gmail_default"> 6.2988 6.5743 7.2691 7.7612 8.2943 8.6320 8.9449 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"> -89.6705 -89.6234 -89.5348 -89.3444 -89.3035 -89.2156 -85.8633 -85.6315</div><div class="gmail_default"> -85.6232 -39.7102 -39.5198 -39.2494 -9.4644 -8.0971 -2.0749 -1.1218</div>
<div class="gmail_default"> -0.6220 0.5597 1.0564 1.7916 2.1815 2.6640 3.0208 3.0758</div><div class="gmail_default"> 3.3746 3.4926 4.1596 5.1334 5.2422 5.5971 5.9371 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"> k = 0.3333 0.0000-0.6394 ( 14424 PWs) bands (ev):</div><div class="gmail_default"><br></div><div class="gmail_default"> -89.6705 -89.6234 -89.5348 -89.3444 -89.3035 -89.2156 -85.8633 -85.6315</div>
<div class="gmail_default"> -85.6232 -39.7102 -39.5198 -39.2494 -9.4644 -8.0971 -2.0733 -1.1326</div><div class="gmail_default"> -0.6074 0.5592 1.0394 1.7323 2.2611 2.7127 3.0208 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"> 11.4369 11.9129</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"> -89.6704 -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 -8.2182 -6.8068 -2.1648 -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"> 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">
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"> 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">
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"> 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">
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"> -89.6704 -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 -8.2182 -6.8068 -2.1648 -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"> 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"> 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"> 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"> 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"> 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"> 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">
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"> PWSCF : 1h10m CPU 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">
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