<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Please help me solving this issue. Here is both of my input and output files. Please have a look!.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">
<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">My input file,</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"> restart_mode = 'from_scratch' ,</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"> wfcdir = '/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 = 'ga203newscf' ,</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 = 12.23 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> B = 3.040 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> C = 5.807 ,</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 = -0.99 ,</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 = 30,</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 = 800 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> nosym = .false. ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> nosym_evc = .true. ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> noinv = .true. ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> no_t_rev = .true. ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> force_symmorphic = .true. ,</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> use_all_frac = .true. ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> nbnd = 75,</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"> one_atom_occupations = .false. ,</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-8 ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> startingpot = 'atomic' ,</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 = 0.8 ,</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 = 'cg' ,</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> diago_cg_maxiter = 10,</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 0.033521000 0.000000000 4.443286000 1 0 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 0.033521000 3.031000000 4.443286000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 10.819250000 0.000000000 1.145753000 1 1 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 10.819250000 3.031000000 1.145753000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 6.137522000 1.515500000 4.443286000 1 1 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 4.715250000 1.515500000 1.145753000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 3.234596000 0.000000000 3.828492000 1 1 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 3.234596000 3.031000000 3.828492000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 7.618176000 0.000000000 1.760547000 1 0 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 7.618176000 3.031000000 1.760547000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 9.338596000 1.515500000 3.828492000 1 0 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 1.514175000 1.515500000 1.760547000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 1.878808000 0.000000000 0.609205000 1 0 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 1.878808000 3.031000000 0.609205000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 8.973964000 0.000000000 4.979834000 1 0 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 8.973964000 3.031000000 4.979834000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 7.982808000 1.515500000 0.609205000 1 1 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 2.869963000 1.515500000 4.979834000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 5.712295000 0.000000000 1.414027000 1 0 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 5.712295000 3.031000000 1.414027000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 5.140476000 0.000000000 4.175012000 1 0 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 5.140476000 3.031000000 4.175012000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 11.816296000 1.515500000 1.414027000 1 1 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> O -0.963524000 1.515500000 4.175012000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 9.501071000 0.000000000 2.453588000 1 1 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 9.501071000 3.031000000 2.453588000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 1.351701000 0.000000000 3.135451000 1 0 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 1.351701000 3.031000000 3.135451000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 3.397071000 1.515500000 2.453588000 1 0 1 </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 7.455700000 1.515500000 3.135451000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">K_POINTS gamma </font></div><div style="font-family:arial,helvetica,sans-serif"> </div><div style="font-family:arial,helvetica,sans-serif">My output file is giving error</div>
<div style="font-family:arial,helvetica,sans-serif"><br></div><div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> Program PWSCF v.5.0.2 (svn rev. 9392) starts on 17Dec2013 at 14:41:50 </font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> This program is part of the open-source Quantum ESPRESSO suite</font></div><div><font face="arial, helvetica, sans-serif"> for quantum simulation of materials; please cite</font></div>
<div><font face="arial, helvetica, sans-serif"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</font></div><div><font face="arial, helvetica, sans-serif"> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </font></div>
<div><font face="arial, helvetica, sans-serif"> in publications or presentations arising from this work. More details at</font></div><div><font face="arial, helvetica, sans-serif"> <a href="http://www.quantum-espresso.org/quote.php">http://www.quantum-espresso.org/quote.php</a></font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> Serial version</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> Current dimensions of program PWSCF are:</font></div>
<div><font face="arial, helvetica, sans-serif"> Max number of different atomic species (ntypx) = 10</font></div><div><font face="arial, helvetica, sans-serif"> Max number of k-points (npk) = 40000</font></div><div>
<font face="arial, helvetica, sans-serif"> Max angular momentum in pseudopotentials (lmaxx) = 3</font></div><div><font face="arial, helvetica, sans-serif"> Waiting for input...</font></div><div><font face="arial, helvetica, sans-serif"> Reading input from standard input</font></div>
<div><font face="arial, helvetica, sans-serif"> file Ga.pbe-mt_fhi.UPF: wavefunction(s) 4d 4f renormalized</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> gamma-point specific algorithms are used</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> G-vector sticks info</font></div><div><font face="arial, helvetica, sans-serif"> --------------------</font></div>
<div><font face="arial, helvetica, sans-serif"> sticks: dense smooth PW G-vecs: dense smooth PW</font></div><div><font face="arial, helvetica, sans-serif"> Sum 8427 2961 735 78445 16247 2039</font></div>
<div><font face="arial, helvetica, sans-serif"> Tot 4214 1481 368</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"><br></font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> bravais-lattice index = -12</font></div><div><font face="arial, helvetica, sans-serif"> lattice parameter (alat) = 23.1114 a.u.</font></div>
<div><font face="arial, helvetica, sans-serif"> unit-cell volume = 205.5299 (a.u.)^3</font></div><div><font face="arial, helvetica, sans-serif"> number of atoms/cell = 30</font></div><div>
<font face="arial, helvetica, sans-serif"> number of atomic types = 2</font></div><div><font face="arial, helvetica, sans-serif"> number of electrons = 144.00</font></div><div><font face="arial, helvetica, sans-serif"> number of Kohn-Sham states= 75</font></div>
<div><font face="arial, helvetica, sans-serif"> kinetic-energy cutoff = 70.0000 Ry</font></div><div><font face="arial, helvetica, sans-serif"> charge density cutoff = 800.0000 Ry</font></div><div>
<font face="arial, helvetica, sans-serif"> convergence threshold = 5.0E-08</font></div><div><font face="arial, helvetica, sans-serif"> mixing beta = 0.8000</font></div><div><font face="arial, helvetica, sans-serif"> number of iterations used = 10 local-TF mixing</font></div>
<div><font face="arial, helvetica, sans-serif"> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0)</font></div><div><font face="arial, helvetica, sans-serif"> EXX-fraction = 0.00</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> celldm(1)= 23.111351 celldm(2)= 0.248569 celldm(3)= 0.474816</font></div><div><font face="arial, helvetica, sans-serif"> celldm(4)= 0.000000 celldm(5)= -0.990000 celldm(6)= 0.000000</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> crystal axes: (cart. coord. in units of alat)</font></div><div><font face="arial, helvetica, sans-serif"> a(1) = ( 1.000000 0.000000 0.000000 ) </font></div>
<div><font face="arial, helvetica, sans-serif"> a(2) = ( 0.000000 0.248569 0.000000 ) </font></div><div><font face="arial, helvetica, sans-serif"> a(3) = ( -0.470068 0.000000 0.066981 ) </font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> reciprocal axes: (cart. coord. in units 2 pi/alat)</font></div><div><font face="arial, helvetica, sans-serif"> b(1) = ( 1.000000 -0.000000 7.017924 ) </font></div>
<div><font face="arial, helvetica, sans-serif"> b(2) = ( 0.000000 4.023026 -0.000000 ) </font></div><div><font face="arial, helvetica, sans-serif"> b(3) = ( 0.000000 0.000000 14.929597 ) </font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> PseudoPot. # 1 for Ga read from file:</font></div>
<div><font face="arial, helvetica, sans-serif"> /host/qexpress/espresso-5.0.2/pseudo/Ga.pbe-mt_fhi.UPF</font></div><div><font face="arial, helvetica, sans-serif"> MD5 check sum: d2addd91d8bcf9a88adfbbdfd2637de8</font></div>
<div><font face="arial, helvetica, sans-serif"> Pseudo is Norm-conserving, Zval = 3.0</font></div><div><font face="arial, helvetica, sans-serif"> Generated using FHI98PP, converted with fhi2upf.x v.5.0.2</font></div>
<div><font face="arial, helvetica, sans-serif"> Using radial grid of 529 points, 3 beta functions with: </font></div><div><font face="arial, helvetica, sans-serif"> l(1) = 1</font></div><div><font face="arial, helvetica, sans-serif"> l(2) = 2</font></div>
<div><font face="arial, helvetica, sans-serif"> l(3) = 3</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> PseudoPot. # 2 for O read from file:</font></div>
<div><font face="arial, helvetica, sans-serif"> /host/qexpress/espresso-5.0.2/pseudo/O.pbe-kjpaw.UPF</font></div><div><font face="arial, helvetica, sans-serif"> MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a</font></div>
<div><font face="arial, helvetica, sans-serif"> Pseudo is Projector augmented-wave + core cor, Zval = 6.0</font></div><div><font face="arial, helvetica, sans-serif"> Generated using "atomic" code by A. Dal Corso (espresso distribution)</font></div>
<div><font face="arial, helvetica, sans-serif"> Shape of augmentation charge: BESSEL</font></div><div><font face="arial, helvetica, sans-serif"> Using radial grid of 1095 points, 4 beta functions with: </font></div>
<div><font face="arial, helvetica, sans-serif"> l(1) = 0</font></div><div><font face="arial, helvetica, sans-serif"> l(2) = 0</font></div><div><font face="arial, helvetica, sans-serif"> l(3) = 1</font></div>
<div><font face="arial, helvetica, sans-serif"> l(4) = 1</font></div><div><font face="arial, helvetica, sans-serif"> Q(r) pseudized with 0 coefficients </font></div><div><font face="arial, helvetica, sans-serif"><br>
</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> atomic species valence mass pseudopotential</font></div><div><font face="arial, helvetica, sans-serif"> Ga 3.00 31.00000 Ga( 1.00)</font></div>
<div><font face="arial, helvetica, sans-serif"> O 6.00 8.00000 O( 1.00)</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> No symmetry found</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> Cartesian axes</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> site n. atom positions (alat units)</font></div><div><font face="arial, helvetica, sans-serif"> 1 Ga tau( 1) = ( 0.0027409 0.0000000 0.3633104 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 2 Ga tau( 2) = ( 0.0027409 0.2478332 0.3633104 )</font></div><div><font face="arial, helvetica, sans-serif"> 3 Ga tau( 3) = ( 0.8846484 0.0000000 0.0936838 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 4 Ga tau( 4) = ( 0.8846484 0.2478332 0.0936838 )</font></div><div><font face="arial, helvetica, sans-serif"> 5 Ga tau( 5) = ( 0.5018415 0.1239166 0.3633104 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 6 Ga tau( 6) = ( 0.3855478 0.1239166 0.0936838 )</font></div><div><font face="arial, helvetica, sans-serif"> 7 Ga tau( 7) = ( 0.2644805 0.0000000 0.3130410 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 8 Ga tau( 8) = ( 0.2644805 0.2478332 0.3130410 )</font></div><div><font face="arial, helvetica, sans-serif"> 9 Ga tau( 9) = ( 0.6229089 0.0000000 0.1439531 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 10 Ga tau( 10) = ( 0.6229089 0.2478332 0.1439531 )</font></div><div><font face="arial, helvetica, sans-serif"> 11 Ga tau( 11) = ( 0.7635810 0.1239166 0.3130410 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 12 Ga tau( 12) = ( 0.1238083 0.1239166 0.1439531 )</font></div><div><font face="arial, helvetica, sans-serif"> 13 O tau( 13) = ( 0.1536229 0.0000000 0.0498123 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 14 O tau( 14) = ( 0.1536229 0.2478332 0.0498123 )</font></div><div><font face="arial, helvetica, sans-serif"> 15 O tau( 15) = ( 0.7337665 0.0000000 0.4071818 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 16 O tau( 16) = ( 0.7337665 0.2478332 0.4071818 )</font></div><div><font face="arial, helvetica, sans-serif"> 17 O tau( 17) = ( 0.6527235 0.1239166 0.0498123 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 18 O tau( 18) = ( 0.2346658 0.1239166 0.4071818 )</font></div><div><font face="arial, helvetica, sans-serif"> 19 O tau( 19) = ( 0.4670724 0.0000000 0.1156195 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 20 O tau( 20) = ( 0.4670724 0.2478332 0.1156195 )</font></div><div><font face="arial, helvetica, sans-serif"> 21 O tau( 21) = ( 0.4203169 0.0000000 0.3413747 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 22 O tau( 22) = ( 0.4203169 0.2478332 0.3413747 )</font></div><div><font face="arial, helvetica, sans-serif"> 23 O tau( 23) = ( 0.9661730 0.1239166 0.1156195 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 24 O tau( 24) = ( -0.0787836 0.1239166 0.3413747 )</font></div><div><font face="arial, helvetica, sans-serif"> 25 O tau( 25) = ( 0.7768660 0.0000000 0.2006204 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 26 O tau( 26) = ( 0.7768660 0.2478332 0.2006204 )</font></div><div><font face="arial, helvetica, sans-serif"> 27 O tau( 27) = ( 0.1105234 0.0000000 0.2563738 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 28 O tau( 28) = ( 0.1105234 0.2478332 0.2563738 )</font></div><div><font face="arial, helvetica, sans-serif"> 29 O tau( 29) = ( 0.2777654 0.1239166 0.2006204 )</font></div>
<div><font face="arial, helvetica, sans-serif"> 30 O tau( 30) = ( 0.6096239 0.1239166 0.2563738 )</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> number of k points= 1 gaussian smearing, width (Ry)= 0.0100</font></div>
<div><font face="arial, helvetica, sans-serif"> cart. coord. in units 2pi/alat</font></div><div><font face="arial, helvetica, sans-serif"> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> Dense grid: 39223 G-vectors FFT dimensions: ( 216, 54, 100)</font></div><div><font face="arial, helvetica, sans-serif"><br>
</font></div><div><font face="arial, helvetica, sans-serif"> Smooth grid: 8124 G-vectors FFT dimensions: ( 125, 32, 60)</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> Largest allocated arrays est. size (Mb) dimensions</font></div>
<div><font face="arial, helvetica, sans-serif"> Kohn-Sham Wavefunctions 1.17 Mb ( 1020, 75)</font></div><div><font face="arial, helvetica, sans-serif"> NL pseudopotentials 5.04 Mb ( 1020, 324)</font></div>
<div><font face="arial, helvetica, sans-serif"> Each V/rho on FFT grid 17.80 Mb (1166400)</font></div><div><font face="arial, helvetica, sans-serif"> Each G-vector array 0.30 Mb ( 39223)</font></div>
<div><font face="arial, helvetica, sans-serif"> G-vector shells 0.15 Mb ( 20196)</font></div><div><font face="arial, helvetica, sans-serif"> Largest temporary arrays est. size (Mb) dimensions</font></div>
<div><font face="arial, helvetica, sans-serif"> Each subspace H/S matrix 0.04 Mb ( 75, 75)</font></div><div><font face="arial, helvetica, sans-serif"> Each <psi_i|beta_j> matrix 0.19 Mb ( 324, 75)</font></div>
<div><font face="arial, helvetica, sans-serif"> Arrays for rho mixing 177.98 Mb (1166400, 10)</font></div><div><font face="arial, helvetica, sans-serif"> writing wfc files to a dedicated directory</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> Initial potential from superposition of free atoms</font></div><div><font face="arial, helvetica, sans-serif"><br>
</font></div><div><font face="arial, helvetica, sans-serif"> starting charge 143.97359, renormalised to 144.00000</font></div><div><font face="arial, helvetica, sans-serif"> Starting wfc are 264 atomic wfcs</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> total cpu time spent up to now is 21.7 secs</font></div><div><font face="arial, helvetica, sans-serif"><br>
</font></div><div><font face="arial, helvetica, sans-serif"> per-process dynamical memory: 132.0 Mb</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> Self-consistent Calculation</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> iteration # 1 ecut= 70.00 Ry beta=0.80</font></div><div><font face="arial, helvetica, sans-serif"> CG style diagonalization</font></div>
<div><font face="arial, helvetica, sans-serif"> c_bands: 1 eigenvalues not converged</font></div><div><font face="arial, helvetica, sans-serif"> ethr = 1.00E-02, avg # of iterations = 20.8</font></div><div><font face="arial, helvetica, sans-serif"><br>
</font></div><div><font face="arial, helvetica, sans-serif"> total cpu time spent up to now is 65.9 secs</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> total energy = 31516.38208631 Ry</font></div>
<div><font face="arial, helvetica, sans-serif"> Harris-Foulkes estimate = 31476.13294564 Ry</font></div><div><font face="arial, helvetica, sans-serif"> estimated scf accuracy < 114.99297619 Ry</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> iteration # 2 ecut= 70.00 Ry beta=0.80</font></div><div><font face="arial, helvetica, sans-serif"> CG style diagonalization</font></div>
<div><font face="arial, helvetica, sans-serif"> c_bands: 1 eigenvalues not converged</font></div><div><font face="arial, helvetica, sans-serif"> ethr = 1.00E-02, avg # of iterations = 3.5</font></div><div><font face="arial, helvetica, sans-serif"><br>
</font></div><div><font face="arial, helvetica, sans-serif"> negative rho (up, down): 0.100E+00 0.000E+00</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> total cpu time spent up to now is 78.7 secs</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> total energy = 31524.18543841 Ry</font></div><div><font face="arial, helvetica, sans-serif"> Harris-Foulkes estimate = 31510.98770742 Ry</font></div>
<div><font face="arial, helvetica, sans-serif"> estimated scf accuracy < 26.19835839 Ry</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> iteration # 3 ecut= 70.00 Ry beta=0.80</font></div>
<div><font face="arial, helvetica, sans-serif"> CG style diagonalization</font></div><div><font face="arial, helvetica, sans-serif"> c_bands: 2 eigenvalues not converged</font></div><div><font face="arial, helvetica, sans-serif"> ethr = 1.00E-02, avg # of iterations = 4.7</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div><div><font face="arial, helvetica, sans-serif"> Error in routine efermig (1):</font></div>
<div><font face="arial, helvetica, sans-serif"> internal error, cannot bracket Ef</font></div><div><font face="arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> stopping ...</font></div><div style="font-family:arial,helvetica,sans-serif"><br></div></div><div style="font-family:arial,helvetica,sans-serif">
Regards,</div><div style="font-family:arial,helvetica,sans-serif">Manu</div></div></div>