Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:21: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 85 23 7108 7108 1020 Max 86 86 24 7117 7117 1025 Sum 3085 3085 845 256065 256065 36775 bravais-lattice index = 14 lattice parameter (alat) = 8.8936 a.u. unit-cell volume = 1813.3344 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.893617 celldm(2)= 1.190256 celldm(3)= 2.179589 celldm(4)= 0.112631 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.190256 0.000000 ) a(3) = ( 0.000000 0.245489 2.165720 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.840156 -0.095234 ) b(3) = ( 0.000000 0.000000 0.461740 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1539134), wk = 0.0416667 k( 3) = ( 0.0000000 0.2100389 -0.0238084), wk = 0.0416667 k( 4) = ( 0.0000000 0.2100389 0.1301050), wk = 0.0416667 k( 5) = ( 0.0000000 0.2100389 -0.1777218), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4200778 0.0476168), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4200778 0.2015301), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.1539134), wk = 0.0416667 k( 10) = ( 0.2500000 0.2100389 -0.0238084), wk = 0.0416667 k( 11) = ( 0.2500000 0.2100389 0.1301050), wk = 0.0416667 k( 12) = ( 0.2500000 0.2100389 -0.1777218), wk = 0.0416667 k( 13) = ( 0.2500000 -0.4200778 0.0476168), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4200778 0.2015301), wk = 0.0416667 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.1539134), wk = 0.0416667 k( 17) = ( -0.5000000 0.2100389 -0.0238084), wk = 0.0416667 k( 18) = ( -0.5000000 0.2100389 0.1301050), wk = 0.0416667 k( 19) = ( -0.5000000 0.2100389 -0.1777218), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4200778 0.0476168), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4200778 0.2015301), wk = 0.0416667 k( 22) = ( 0.2500000 -0.0000000 -0.1539134), wk = 0.0416667 k( 23) = ( 0.2500000 -0.2100389 0.0238084), wk = 0.0416667 k( 24) = ( 0.2500000 -0.2100389 -0.1301050), wk = 0.0416667 k( 25) = ( 0.2500000 -0.2100389 0.1777218), wk = 0.0416667 k( 26) = ( 0.2500000 0.4200778 -0.2015301), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 22) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 24) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 26) = ( 0.2500000 0.5000000 -0.3333333), wk = 0.0416667 Dense grid: 256065 G-vectors FFT dimensions: ( 60, 72, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.36 Mb ( 1810, 158) NL pseudopotentials 6.30 Mb ( 905, 456) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.05 Mb ( 7117) G-vector shells 0.05 Mb ( 6718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.45 Mb ( 1810, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 2.20 Mb ( 456, 2, 158) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 131.98726, renormalised to 132.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 19.2 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 62.3 secs total energy = -663.82948798 Ry Harris-Foulkes estimate = -669.73209034 Ry estimated scf accuracy < 7.81696990 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 3.1 total cpu time spent up to now is 120.9 secs total energy = -665.78159049 Ry Harris-Foulkes estimate = -670.58140682 Ry estimated scf accuracy < 10.20592965 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 1.0 negative rho (up, down): 4.976E-05 0.000E+00 total cpu time spent up to now is 155.0 secs total energy = -666.52024014 Ry Harris-Foulkes estimate = -666.89748820 Ry estimated scf accuracy < 1.33988914 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.0 negative rho (up, down): 6.422E-03 0.000E+00 total cpu time spent up to now is 216.4 secs total energy = -667.84220733 Ry Harris-Foulkes estimate = -668.02007075 Ry estimated scf accuracy < 0.39403595 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 1.3 negative rho (up, down): 4.175E-02 0.000E+00 total cpu time spent up to now is 251.0 secs total energy = -667.87572420 Ry Harris-Foulkes estimate = -667.88498182 Ry estimated scf accuracy < 0.04615866 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 5.7 negative rho (up, down): 6.692E-02 0.000E+00 total cpu time spent up to now is 329.8 secs total energy = -667.95369828 Ry Harris-Foulkes estimate = -667.94822560 Ry estimated scf accuracy < 0.04569956 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 1.9 negative rho (up, down): 9.991E-04 0.000E+00 total cpu time spent up to now is 366.3 secs total energy = -667.88106072 Ry Harris-Foulkes estimate = -667.95564665 Ry estimated scf accuracy < 0.04358587 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-05, avg # of iterations = 2.0 negative rho (up, down): 2.657E-03 0.000E+00 total cpu time spent up to now is 414.4 secs total energy = -667.92005327 Ry Harris-Foulkes estimate = -667.92330188 Ry estimated scf accuracy < 0.01882764 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 2.0 negative rho (up, down): 2.236E-04 0.000E+00 total cpu time spent up to now is 453.0 secs total energy = -667.91531604 Ry Harris-Foulkes estimate = -667.92224089 Ry estimated scf accuracy < 0.00913706 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-06, avg # of iterations = 2.0 negative rho (up, down): 8.143E-05 0.000E+00 total cpu time spent up to now is 496.9 secs total energy = -667.91321500 Ry Harris-Foulkes estimate = -667.91821002 Ry estimated scf accuracy < 0.00532786 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-06, avg # of iterations = 3.0 negative rho (up, down): 4.229E-04 0.000E+00 total cpu time spent up to now is 553.5 secs total energy = -667.91575555 Ry Harris-Foulkes estimate = -667.91597237 Ry estimated scf accuracy < 0.00073155 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-07, avg # of iterations = 3.0 negative rho (up, down): 2.217E-04 0.000E+00 total cpu time spent up to now is 609.1 secs total energy = -667.91600506 Ry Harris-Foulkes estimate = -667.91621576 Ry estimated scf accuracy < 0.00049595 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 2.0 total cpu time spent up to now is 647.6 secs total energy = -667.91473947 Ry Harris-Foulkes estimate = -667.91604533 Ry estimated scf accuracy < 0.00055053 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 3.0 total cpu time spent up to now is 699.8 secs total energy = -667.91506169 Ry Harris-Foulkes estimate = -667.91558654 Ry estimated scf accuracy < 0.00085941 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 3.0 total cpu time spent up to now is 756.2 secs total energy = -667.91540256 Ry Harris-Foulkes estimate = -667.91540245 Ry estimated scf accuracy < 0.00010167 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 1.3 total cpu time spent up to now is 790.9 secs total energy = -667.91546326 Ry Harris-Foulkes estimate = -667.91540438 Ry estimated scf accuracy < 0.00011041 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 835.0 secs total energy = -667.91538912 Ry Harris-Foulkes estimate = -667.91549480 Ry estimated scf accuracy < 0.00013641 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 877.6 secs total energy = -667.91535798 Ry Harris-Foulkes estimate = -667.91540883 Ry estimated scf accuracy < 0.00012873 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 929.3 secs total energy = -667.91549334 Ry Harris-Foulkes estimate = -667.91548752 Ry estimated scf accuracy < 0.00014582 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 971.9 secs total energy = -667.91550317 Ry Harris-Foulkes estimate = -667.91550802 Ry estimated scf accuracy < 0.00015567 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 1.9 total cpu time spent up to now is 1007.4 secs total energy = -667.91555075 Ry Harris-Foulkes estimate = -667.91550604 Ry estimated scf accuracy < 0.00015558 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1052.8 secs total energy = -667.91555359 Ry Harris-Foulkes estimate = -667.91560221 Ry estimated scf accuracy < 0.00020178 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1094.4 secs total energy = -667.91535739 Ry Harris-Foulkes estimate = -667.91556823 Ry estimated scf accuracy < 0.00019919 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 2.1 negative rho (up, down): 1.673E-04 0.000E+00 total cpu time spent up to now is 1141.1 secs total energy = -667.91567782 Ry Harris-Foulkes estimate = -667.91550472 Ry estimated scf accuracy < 0.00014419 Ry iteration # 25 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 2.5 total cpu time spent up to now is 1188.9 secs total energy = -667.91540247 Ry Harris-Foulkes estimate = -667.91582811 Ry estimated scf accuracy < 0.00024058 Ry iteration # 26 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 2.4 total cpu time spent up to now is 1236.4 secs total energy = -667.91456481 Ry Harris-Foulkes estimate = -667.91553829 Ry estimated scf accuracy < 0.00022554 Ry iteration # 27 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1294.1 secs total energy = -667.91509782 Ry Harris-Foulkes estimate = -667.91516467 Ry estimated scf accuracy < 0.00003850 Ry iteration # 28 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 2.2 total cpu time spent up to now is 1341.3 secs total energy = -667.91514573 Ry Harris-Foulkes estimate = -667.91516871 Ry estimated scf accuracy < 0.00003170 Ry iteration # 29 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1384.4 secs total energy = -667.91507508 Ry Harris-Foulkes estimate = -667.91515232 Ry estimated scf accuracy < 0.00002790 Ry iteration # 30 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1431.3 secs total energy = -667.91512263 Ry Harris-Foulkes estimate = -667.91511767 Ry estimated scf accuracy < 0.00001204 Ry iteration # 31 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1486.2 secs total energy = -667.91514349 Ry Harris-Foulkes estimate = -667.91513923 Ry estimated scf accuracy < 0.00002300 Ry iteration # 32 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1528.0 secs total energy = -667.91510189 Ry Harris-Foulkes estimate = -667.91514509 Ry estimated scf accuracy < 0.00002274 Ry iteration # 33 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 2.2 total cpu time spent up to now is 1576.5 secs total energy = -667.91514082 Ry Harris-Foulkes estimate = -667.91512922 Ry estimated scf accuracy < 0.00002012 Ry iteration # 34 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1628.8 secs total energy = -667.91514677 Ry Harris-Foulkes estimate = -667.91516013 Ry estimated scf accuracy < 0.00002969 Ry iteration # 35 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1671.7 secs total energy = -667.91509889 Ry Harris-Foulkes estimate = -667.91514934 Ry estimated scf accuracy < 0.00002742 Ry iteration # 36 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1722.0 secs total energy = -667.91512482 Ry Harris-Foulkes estimate = -667.91512513 Ry estimated scf accuracy < 0.00001390 Ry iteration # 37 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1767.9 secs total energy = -667.91508791 Ry Harris-Foulkes estimate = -667.91513063 Ry estimated scf accuracy < 0.00001344 Ry iteration # 38 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 2.5 total cpu time spent up to now is 1814.9 secs total energy = -667.91510584 Ry Harris-Foulkes estimate = -667.91510943 Ry estimated scf accuracy < 0.00000780 Ry iteration # 39 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1861.9 secs total energy = -667.91511706 Ry Harris-Foulkes estimate = -667.91511025 Ry estimated scf accuracy < 0.00000602 Ry iteration # 40 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1914.6 secs total energy = -667.91512651 Ry Harris-Foulkes estimate = -667.91512703 Ry estimated scf accuracy < 0.00001507 Ry iteration # 41 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1950.8 secs total energy = -667.91512410 Ry Harris-Foulkes estimate = -667.91512671 Ry estimated scf accuracy < 0.00001491 Ry iteration # 42 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1994.9 secs total energy = -667.91512267 Ry Harris-Foulkes estimate = -667.91512580 Ry estimated scf accuracy < 0.00001387 Ry iteration # 43 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.2 total cpu time spent up to now is 2041.9 secs total energy = -667.91509791 Ry Harris-Foulkes estimate = -667.91513747 Ry estimated scf accuracy < 0.00001687 Ry iteration # 44 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2093.6 secs total energy = -667.91511761 Ry Harris-Foulkes estimate = -667.91512138 Ry estimated scf accuracy < 0.00001347 Ry iteration # 45 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.8 total cpu time spent up to now is 2140.7 secs total energy = -667.91512045 Ry Harris-Foulkes estimate = -667.91512040 Ry estimated scf accuracy < 0.00001148 Ry iteration # 46 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2180.7 secs total energy = -667.91511480 Ry Harris-Foulkes estimate = -667.91512099 Ry estimated scf accuracy < 0.00001142 Ry iteration # 47 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.4 total cpu time spent up to now is 2228.5 secs total energy = -667.91512273 Ry Harris-Foulkes estimate = -667.91512458 Ry estimated scf accuracy < 0.00001401 Ry iteration # 48 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 1.8 total cpu time spent up to now is 2264.2 secs total energy = -667.91512990 Ry Harris-Foulkes estimate = -667.91512288 Ry estimated scf accuracy < 0.00001356 Ry iteration # 49 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2322.9 secs total energy = -667.91516919 Ry Harris-Foulkes estimate = -667.91516403 Ry estimated scf accuracy < 0.00003209 Ry iteration # 50 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2368.9 secs total energy = -667.91515524 Ry Harris-Foulkes estimate = -667.91517329 Ry estimated scf accuracy < 0.00003165 Ry iteration # 51 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2419.3 secs total energy = -667.91517332 Ry Harris-Foulkes estimate = -667.91517484 Ry estimated scf accuracy < 0.00003612 Ry iteration # 52 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2465.8 secs total energy = -667.91517790 Ry Harris-Foulkes estimate = -667.91517731 Ry estimated scf accuracy < 0.00003835 Ry iteration # 53 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2507.5 secs total energy = -667.91517193 Ry Harris-Foulkes estimate = -667.91517868 Ry estimated scf accuracy < 0.00003855 Ry iteration # 54 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2553.4 secs total energy = -667.91516562 Ry Harris-Foulkes estimate = -667.91517540 Ry estimated scf accuracy < 0.00003795 Ry iteration # 55 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2598.9 secs total energy = -667.91515168 Ry Harris-Foulkes estimate = -667.91516818 Ry estimated scf accuracy < 0.00003550 Ry iteration # 56 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2654.9 secs total energy = -667.91517050 Ry Harris-Foulkes estimate = -667.91517452 Ry estimated scf accuracy < 0.00003878 Ry iteration # 57 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2700.9 secs total energy = -667.91520941 Ry Harris-Foulkes estimate = -667.91517593 Ry estimated scf accuracy < 0.00004050 Ry iteration # 58 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2761.3 secs total energy = -667.91523979 Ry Harris-Foulkes estimate = -667.91523833 Ry estimated scf accuracy < 0.00007333 Ry iteration # 59 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2795.8 secs total energy = -667.91515744 Ry Harris-Foulkes estimate = -667.91523984 Ry estimated scf accuracy < 0.00007365 Ry iteration # 60 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2850.7 secs total energy = -667.91519343 Ry Harris-Foulkes estimate = -667.91519517 Ry estimated scf accuracy < 0.00005479 Ry iteration # 61 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2900.4 secs total energy = -667.91519688 Ry Harris-Foulkes estimate = -667.91520779 Ry estimated scf accuracy < 0.00005607 Ry iteration # 62 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2961.5 secs total energy = -667.91505622 Ry Harris-Foulkes estimate = -667.91531438 Ry estimated scf accuracy < 0.00009890 Ry iteration # 63 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3021.3 secs total energy = -667.91503869 Ry Harris-Foulkes estimate = -667.91518853 Ry estimated scf accuracy < 0.00006091 Ry iteration # 64 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3082.9 secs total energy = -667.91513267 Ry Harris-Foulkes estimate = -667.91512929 Ry estimated scf accuracy < 0.00001865 Ry iteration # 65 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3122.2 secs total energy = -667.91506961 Ry Harris-Foulkes estimate = -667.91513326 Ry estimated scf accuracy < 0.00001840 Ry iteration # 66 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3173.3 secs total energy = -667.91510801 Ry Harris-Foulkes estimate = -667.91510577 Ry estimated scf accuracy < 0.00000800 Ry iteration # 67 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3229.4 secs total energy = -667.91511893 Ry Harris-Foulkes estimate = -667.91511367 Ry estimated scf accuracy < 0.00000856 Ry iteration # 68 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3275.2 secs total energy = -667.91511411 Ry Harris-Foulkes estimate = -667.91512223 Ry estimated scf accuracy < 0.00001152 Ry iteration # 69 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.4 total cpu time spent up to now is 3323.0 secs total energy = -667.91511680 Ry Harris-Foulkes estimate = -667.91512110 Ry estimated scf accuracy < 0.00001224 Ry iteration # 70 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3369.1 secs total energy = -667.91511203 Ry Harris-Foulkes estimate = -667.91511946 Ry estimated scf accuracy < 0.00000996 Ry iteration # 71 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3413.5 secs total energy = -667.91509718 Ry Harris-Foulkes estimate = -667.91511456 Ry estimated scf accuracy < 0.00000948 Ry iteration # 72 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3463.1 secs total energy = -667.91511058 Ry Harris-Foulkes estimate = -667.91511027 Ry estimated scf accuracy < 0.00000621 Ry iteration # 73 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3509.7 secs total energy = -667.91511328 Ry Harris-Foulkes estimate = -667.91511761 Ry estimated scf accuracy < 0.00000987 Ry iteration # 74 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3552.8 secs total energy = -667.91509912 Ry Harris-Foulkes estimate = -667.91511444 Ry estimated scf accuracy < 0.00000981 Ry iteration # 75 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.1 total cpu time spent up to now is 3599.5 secs total energy = -667.91511268 Ry Harris-Foulkes estimate = -667.91510676 Ry estimated scf accuracy < 0.00000564 Ry iteration # 76 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3657.7 secs total energy = -667.91513174 Ry Harris-Foulkes estimate = -667.91512640 Ry estimated scf accuracy < 0.00001444 Ry iteration # 77 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-09, avg # of iterations = 2.1 total cpu time spent up to now is 3703.9 secs total energy = -667.91513177 Ry Harris-Foulkes estimate = -667.91513475 Ry estimated scf accuracy < 0.00001694 Ry iteration # 78 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3740.8 secs total energy = -667.91507549 Ry Harris-Foulkes estimate = -667.91513203 Ry estimated scf accuracy < 0.00001618 Ry iteration # 79 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3794.3 secs total energy = -667.91509487 Ry Harris-Foulkes estimate = -667.91511371 Ry estimated scf accuracy < 0.00000739 Ry iteration # 80 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3841.1 secs total energy = -667.91509636 Ry Harris-Foulkes estimate = -667.91510300 Ry estimated scf accuracy < 0.00000534 Ry iteration # 81 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3887.8 secs total energy = -667.91510479 Ry Harris-Foulkes estimate = -667.91510137 Ry estimated scf accuracy < 0.00000337 Ry iteration # 82 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3942.5 secs total energy = -667.91510936 Ry Harris-Foulkes estimate = -667.91511341 Ry estimated scf accuracy < 0.00000890 Ry iteration # 83 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3986.8 secs total energy = -667.91508268 Ry Harris-Foulkes estimate = -667.91511016 Ry estimated scf accuracy < 0.00000840 Ry iteration # 84 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4041.1 secs total energy = -667.91510099 Ry Harris-Foulkes estimate = -667.91509973 Ry estimated scf accuracy < 0.00000185 Ry iteration # 85 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4092.7 secs total energy = -667.91509953 Ry Harris-Foulkes estimate = -667.91510492 Ry estimated scf accuracy < 0.00000366 Ry iteration # 86 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 4138.5 secs total energy = -667.91509149 Ry Harris-Foulkes estimate = -667.91510154 Ry estimated scf accuracy < 0.00000316 Ry iteration # 87 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4190.9 secs total energy = -667.91509503 Ry Harris-Foulkes estimate = -667.91509920 Ry estimated scf accuracy < 0.00000161 Ry iteration # 88 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 4237.7 secs total energy = -667.91509438 Ry Harris-Foulkes estimate = -667.91509667 Ry estimated scf accuracy < 0.00000084 Ry iteration # 89 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4288.2 secs total energy = -667.91509582 Ry Harris-Foulkes estimate = -667.91509579 Ry estimated scf accuracy < 0.00000012 Ry iteration # 90 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 4330.8 secs total energy = -667.91509580 Ry Harris-Foulkes estimate = -667.91509584 Ry estimated scf accuracy < 0.00000013 Ry iteration # 91 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4381.4 secs total energy = -667.91509601 Ry Harris-Foulkes estimate = -667.91509598 Ry estimated scf accuracy < 0.00000023 Ry iteration # 92 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 4424.3 secs total energy = -667.91509576 Ry Harris-Foulkes estimate = -667.91509604 Ry estimated scf accuracy < 0.00000023 Ry iteration # 93 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 4470.7 secs total energy = -667.91509607 Ry Harris-Foulkes estimate = -667.91509594 Ry estimated scf accuracy < 0.00000019 Ry iteration # 94 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-11, avg # of iterations = 2.5 total cpu time spent up to now is 4518.9 secs total energy = -667.91509589 Ry Harris-Foulkes estimate = -667.91509625 Ry estimated scf accuracy < 0.00000033 Ry iteration # 95 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 4566.0 secs total energy = -667.91509551 Ry Harris-Foulkes estimate = -667.91509600 Ry estimated scf accuracy < 0.00000024 Ry iteration # 96 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4618.2 secs total energy = -667.91509566 Ry Harris-Foulkes estimate = -667.91509592 Ry estimated scf accuracy < 0.00000015 Ry iteration # 97 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 4664.9 secs total energy = -667.91509558 Ry Harris-Foulkes estimate = -667.91509577 Ry estimated scf accuracy < 0.00000011 Ry iteration # 98 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-11, avg # of iterations = 2.0 total cpu time spent up to now is 4711.3 secs total energy = -667.91509572 Ry Harris-Foulkes estimate = -667.91509570 Ry estimated scf accuracy < 0.00000006 Ry iteration # 99 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 4757.6 secs total energy = -667.91509573 Ry Harris-Foulkes estimate = -667.91509577 Ry estimated scf accuracy < 0.00000008 Ry iteration #100 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4814.1 secs total energy = -667.91509590 Ry Harris-Foulkes estimate = -667.91509590 Ry estimated scf accuracy < 0.00000016 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file LiSb3O8.save init_run : 25.76s CPU 17.31s WALL ( 1 calls) electrons : 6719.02s CPU 4796.56s WALL ( 1 calls) Called by init_run: wfcinit : 23.54s CPU 15.74s WALL ( 1 calls) potinit : 0.33s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 5421.92s CPU 4118.84s WALL ( 100 calls) sum_band : 1235.67s CPU 640.69s WALL ( 100 calls) v_of_rho : 2.84s CPU 1.45s WALL ( 101 calls) v_h : 0.20s CPU 0.08s WALL ( 101 calls) v_xc : 2.64s CPU 1.36s WALL ( 101 calls) newd : 53.09s CPU 31.15s WALL ( 101 calls) mix_rho : 4.83s CPU 2.51s WALL ( 100 calls) Called by c_bands: init_us_2 : 42.35s CPU 21.90s WALL ( 5226 calls) cegterg : 4979.18s CPU 3888.34s WALL ( 2600 calls) Called by sum_band: sum_band:bec : 83.89s CPU 42.64s WALL ( 2600 calls) addusdens : 32.49s CPU 22.08s WALL ( 100 calls) Called by *egterg: h_psi : 3320.30s CPU 2298.92s WALL ( 8912 calls) s_psi : 327.70s CPU 326.58s WALL ( 8912 calls) g_psi : 11.23s CPU 11.77s WALL ( 6286 calls) cdiaghg : 373.82s CPU 378.89s WALL ( 8886 calls) cegterg:over : 321.21s CPU 320.65s WALL ( 6286 calls) cegterg:upda : 269.57s CPU 269.88s WALL ( 6286 calls) cegterg:last : 98.48s CPU 98.13s WALL ( 2600 calls) cdiaghg:chol : 22.92s CPU 24.34s WALL ( 8886 calls) cdiaghg:inve : 18.26s CPU 18.52s WALL ( 8886 calls) cdiaghg:para : 32.69s CPU 33.32s WALL ( 17772 calls) Called by h_psi: h_psi:vloc : 2652.09s CPU 1640.67s WALL ( 8912 calls) h_psi:vnl : 636.56s CPU 632.53s WALL ( 8912 calls) add_vuspsi : 309.00s CPU 309.15s WALL ( 8912 calls) General routines calbec : 658.52s CPU 491.78s WALL ( 11512 calls) fft : 6.25s CPU 3.17s WALL ( 1919 calls) fftw : 3160.14s CPU 1862.06s WALL ( 5422724 calls) davcio : 0.10s CPU 4.55s WALL ( 44 calls) Parallel routines fft_scatter : 1074.96s CPU 755.30s WALL ( 5424643 calls) PWSCF : 1h53m CPU 1h21m WALL This run was terminated on: 2:42:42 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=