Program PWSCF v.5.4.0 starts on 20Mar2017 at 18:18: 1 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 29 8 5171 1463 216 Max 70 30 9 5178 1488 223 Sum 4977 2155 607 372509 106079 15709 bravais-lattice index = 14 lattice parameter (alat) = 10.4698 a.u. unit-cell volume = 1733.8929 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 10.469838 celldm(2)= 1.047000 celldm(3)= 1.442964 celldm(4)= 0.000000 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 1.047000 0.000000 ) a(3) = ( 0.000000 0.000000 1.442964 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.955110 -0.000000 ) b(3) = ( 0.000000 0.000000 0.693018 ) 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 PseudoPot. # 4 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) W 14.00 183.84000 W( 1.00) Ca 10.00 40.07800 Ca( 1.00) Pd 18.00 106.42000 Pd( 1.00) 4 Sym. Ops. (no inversion) found 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 = 2 180 deg rotation - cart. axis [0,1,0] 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 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,1,0] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 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 0.2310059), wk = 0.0416667 k( 3) = ( 0.0000000 0.2387774 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2387774 0.2310059), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4775548 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4775548 0.2310059), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2310059), wk = 0.0833333 k( 9) = ( 0.2500000 0.2387774 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2387774 0.2310059), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4775548 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4775548 0.2310059), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2310059), wk = 0.0416667 k( 15) = ( -0.5000000 0.2387774 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2387774 0.2310059), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4775548 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4775548 0.2310059), 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 = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 372509 G-vectors FFT dimensions: ( 80, 81, 120) Smooth grid: 106079 G-vectors FFT dimensions: ( 54, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.23 Mb ( 380, 212) NL pseudopotentials 1.28 Mb ( 190, 440) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 5173) G-vector shells 0.02 Mb ( 2621) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.92 Mb ( 380, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 2.85 Mb ( 440, 2, 212) Arrays for rho mixing 1.58 Mb ( 12960, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 175.97866, renormalised to 176.00000 Starting wfc are 252 randomized atomic wfcs total cpu time spent up to now is 17.8 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.6 negative rho (up, down): 1.414E-01 0.000E+00 total cpu time spent up to now is 72.0 secs total energy = -1522.06347858 Ry Harris-Foulkes estimate = -1526.94866595 Ry estimated scf accuracy < 6.54754428 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 3.453E+02 0.000E+00 total cpu time spent up to now is 130.4 secs total energy = -1416.33379616 Ry Harris-Foulkes estimate = -1581.78286827 Ry estimated scf accuracy < 391920.55434208 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 2.432E+02 0.000E+00 total cpu time spent up to now is 190.1 secs total energy = -1452.53697057 Ry Harris-Foulkes estimate = -1497.66139595 Ry estimated scf accuracy < 183968.85097722 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.2 negative rho (up, down): 1.961E+02 0.000E+00 total cpu time spent up to now is 249.8 secs total energy = -1506.30072527 Ry Harris-Foulkes estimate = -1514.74013322 Ry estimated scf accuracy < 176447.51447667 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.9 negative rho (up, down): 5.519E+02 0.000E+00 total cpu time spent up to now is 312.0 secs total energy = -1385.00552039 Ry Harris-Foulkes estimate = -1589.31257820 Ry estimated scf accuracy < 614790.18402342 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 5.310E+02 0.000E+00 total cpu time spent up to now is 370.6 secs total energy = -1400.17564459 Ry Harris-Foulkes estimate = -1547.71930997 Ry estimated scf accuracy < 628394.79109026 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.2 negative rho (up, down): 5.548E+02 0.000E+00 total cpu time spent up to now is 429.8 secs total energy = -1240.28678737 Ry Harris-Foulkes estimate = -1564.64456904 Ry estimated scf accuracy < 593742.43538353 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.4 negative rho (up, down): 2.059E+02 0.000E+00 total cpu time spent up to now is 488.9 secs total energy = -1587.36212191 Ry Harris-Foulkes estimate = -1434.17677520 Ry estimated scf accuracy < 218043.68348331 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 6.074E+02 0.000E+00 total cpu time spent up to now is 546.0 secs total energy = -1273.56844109 Ry Harris-Foulkes estimate = -1804.17607508 Ry estimated scf accuracy < 720840.50615619 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 4.7 negative rho (up, down): 4.658E+02 0.000E+00 total cpu time spent up to now is 597.7 secs total energy = -1184.37625665 Ry Harris-Foulkes estimate = -1459.40978414 Ry estimated scf accuracy < 508838.73083558 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.9 negative rho (up, down): 5.053E+02 0.000E+00 total cpu time spent up to now is 657.9 secs total energy = -1363.53435771 Ry Harris-Foulkes estimate = -1709.48961405 Ry estimated scf accuracy < 576889.41053541 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.3 negative rho (up, down): 7.025E+02 0.000E+00 total cpu time spent up to now is 724.6 secs total energy = -1306.96490135 Ry Harris-Foulkes estimate = -1647.81801489 Ry estimated scf accuracy < 846722.34223285 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 5.511E+02 0.000E+00 total cpu time spent up to now is 781.4 secs total energy = -1338.53191431 Ry Harris-Foulkes estimate = -1546.00451913 Ry estimated scf accuracy < 579133.22776325 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 6.309E+02 0.000E+00 total cpu time spent up to now is 840.0 secs total energy = -1321.11361774 Ry Harris-Foulkes estimate = -1495.95049430 Ry estimated scf accuracy < 631559.08183057 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.2 negative rho (up, down): 4.151E+02 0.000E+00 total cpu time spent up to now is 904.1 secs total energy = -1352.84528879 Ry Harris-Foulkes estimate = -1419.11788270 Ry estimated scf accuracy < 348367.68776879 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 4.257E+02 0.000E+00 total cpu time spent up to now is 969.8 secs total energy = -1434.92355391 Ry Harris-Foulkes estimate = -1548.09226780 Ry estimated scf accuracy < 661427.00303596 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 7.2 negative rho (up, down): 4.701E+02 0.000E+00 total cpu time spent up to now is 1035.0 secs total energy = -1352.94751985 Ry Harris-Foulkes estimate = -1483.19807994 Ry estimated scf accuracy < 389439.54563607 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 6.044E+02 0.000E+00 total cpu time spent up to now is 1097.1 secs total energy = -1188.71538020 Ry Harris-Foulkes estimate = -1681.41274700 Ry estimated scf accuracy < 817726.56470897 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 2.181E+02 0.000E+00 total cpu time spent up to now is 1159.7 secs total energy = -1504.48213877 Ry Harris-Foulkes estimate = -1445.77967029 Ry estimated scf accuracy < 233684.02535650 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.4 negative rho (up, down): 6.497E+02 0.000E+00 total cpu time spent up to now is 1218.7 secs total energy = -1297.17532439 Ry Harris-Foulkes estimate = -1650.64478589 Ry estimated scf accuracy < 794659.51901336 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.6 negative rho (up, down): 5.398E+02 0.000E+00 total cpu time spent up to now is 1281.3 secs total energy = -1391.08416668 Ry Harris-Foulkes estimate = -1483.35102536 Ry estimated scf accuracy < 559023.01382372 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 4.852E+02 0.000E+00 total cpu time spent up to now is 1346.5 secs total energy = -1504.49378071 Ry Harris-Foulkes estimate = -1505.01259228 Ry estimated scf accuracy < 461698.86571073 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 6.671E+02 0.000E+00 total cpu time spent up to now is 1406.7 secs total energy = -1438.88684953 Ry Harris-Foulkes estimate = -1572.36971267 Ry estimated scf accuracy < 633090.52722241 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 8.4 negative rho (up, down): 6.200E+02 0.000E+00 total cpu time spent up to now is 1453.2 secs total energy = -1306.44716589 Ry Harris-Foulkes estimate = -1474.05946004 Ry estimated scf accuracy < 454411.40441263 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 4.3 negative rho (up, down): 3.231E+02 0.000E+00 total cpu time spent up to now is 1502.7 secs total energy = -1429.41750640 Ry Harris-Foulkes estimate = -1427.34539392 Ry estimated scf accuracy < 253461.85739259 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.4 negative rho (up, down): 3.211E+02 0.000E+00 total cpu time spent up to now is 1569.5 secs total energy = -1427.84638523 Ry Harris-Foulkes estimate = -1543.44696876 Ry estimated scf accuracy < 239695.70539455 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 3.072E+02 0.000E+00 total cpu time spent up to now is 1628.6 secs total energy = -1395.38732206 Ry Harris-Foulkes estimate = -1521.55715053 Ry estimated scf accuracy < 234458.34681297 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 4.091E+02 0.000E+00 total cpu time spent up to now is 1686.7 secs total energy = -1349.21492680 Ry Harris-Foulkes estimate = -1632.90851275 Ry estimated scf accuracy < 522711.71175619 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 4.171E+02 0.000E+00 total cpu time spent up to now is 1745.8 secs total energy = -1385.55615455 Ry Harris-Foulkes estimate = -1590.72385951 Ry estimated scf accuracy < 602555.72457868 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.2 negative rho (up, down): 4.824E+02 0.000E+00 total cpu time spent up to now is 1813.0 secs total energy = -1455.56959718 Ry Harris-Foulkes estimate = -1573.56428089 Ry estimated scf accuracy < 451634.25272510 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 9.4 negative rho (up, down): 4.474E+02 0.000E+00 total cpu time spent up to now is 1882.0 secs total energy = -1354.22418810 Ry Harris-Foulkes estimate = -1690.24756642 Ry estimated scf accuracy < 501670.73843561 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 8.3 negative rho (up, down): 6.312E+02 0.000E+00 total cpu time spent up to now is 1947.0 secs total energy = -1274.32976617 Ry Harris-Foulkes estimate = -1686.23491608 Ry estimated scf accuracy < 792931.85006273 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 6.0 negative rho (up, down): 6.541E+02 0.000E+00 total cpu time spent up to now is 2018.3 secs total energy = -1327.77071845 Ry Harris-Foulkes estimate = -1646.03018959 Ry estimated scf accuracy < 706476.86478726 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 6.452E+02 0.000E+00 total cpu time spent up to now is 2075.9 secs total energy = -1226.84767331 Ry Harris-Foulkes estimate = -1455.96555620 Ry estimated scf accuracy < 604964.30813064 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 4.818E+02 0.000E+00 total cpu time spent up to now is 2135.1 secs total energy = -1560.12447871 Ry Harris-Foulkes estimate = -1507.55016422 Ry estimated scf accuracy < 536459.81123168 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.4 negative rho (up, down): 5.982E+02 0.000E+00 total cpu time spent up to now is 2191.8 secs total energy = -1279.91293163 Ry Harris-Foulkes estimate = -1645.86460204 Ry estimated scf accuracy < 611335.98517483 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 6.636E+02 0.000E+00 total cpu time spent up to now is 2253.6 secs total energy = -1327.25958267 Ry Harris-Foulkes estimate = -1638.22452080 Ry estimated scf accuracy < 787500.25016004 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 5.554E+02 0.000E+00 total cpu time spent up to now is 2312.5 secs total energy = -1467.46400198 Ry Harris-Foulkes estimate = -1382.16543643 Ry estimated scf accuracy < 329386.97542841 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 7.387E+02 0.000E+00 total cpu time spent up to now is 2367.2 secs total energy = -1310.68806173 Ry Harris-Foulkes estimate = -1556.85446373 Ry estimated scf accuracy < 871209.35542595 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 4.451E+02 0.000E+00 total cpu time spent up to now is 2422.8 secs total energy = -1445.45903133 Ry Harris-Foulkes estimate = -1368.39340481 Ry estimated scf accuracy < 194980.24353147 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.3 negative rho (up, down): 5.496E+02 0.000E+00 total cpu time spent up to now is 2485.0 secs total energy = -1208.96373388 Ry Harris-Foulkes estimate = -1671.08496370 Ry estimated scf accuracy < 593146.28064678 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.8 negative rho (up, down): 5.136E+02 0.000E+00 total cpu time spent up to now is 2548.0 secs total energy = -1279.22434276 Ry Harris-Foulkes estimate = -1754.78658899 Ry estimated scf accuracy < 659468.22906265 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 7.9 negative rho (up, down): 3.845E+02 0.000E+00 total cpu time spent up to now is 2621.0 secs total energy = -1252.73481762 Ry Harris-Foulkes estimate = -1488.56769369 Ry estimated scf accuracy < 373884.53491123 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 6.2 negative rho (up, down): 4.996E+02 0.000E+00 total cpu time spent up to now is 2689.5 secs total energy = -553.10921953 Ry Harris-Foulkes estimate = -1721.52257060 Ry estimated scf accuracy < 579922.00256443 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 8.3 negative rho (up, down): 4.889E+02 0.000E+00 total cpu time spent up to now is 2762.1 secs total energy = -1430.42053724 Ry Harris-Foulkes estimate = -2488.22542451 Ry estimated scf accuracy < 709972.50673346 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 8.2 negative rho (up, down): 5.920E+02 0.000E+00 total cpu time spent up to now is 2839.3 secs total energy = -1281.23023535 Ry Harris-Foulkes estimate = -1663.56830643 Ry estimated scf accuracy < 587938.58115412 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 5.449E+02 0.000E+00 total cpu time spent up to now is 2908.4 secs total energy = -1347.17415036 Ry Harris-Foulkes estimate = -1586.61213248 Ry estimated scf accuracy < 608731.91572504 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 6.156E+02 0.000E+00 total cpu time spent up to now is 2974.8 secs total energy = -1347.39454066 Ry Harris-Foulkes estimate = -1573.41098285 Ry estimated scf accuracy < 657366.29203543 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 7.8 negative rho (up, down): 5.252E+02 0.000E+00 total cpu time spent up to now is 3040.9 secs total energy = -1371.16286085 Ry Harris-Foulkes estimate = -1440.65392966 Ry estimated scf accuracy < 460711.99599837 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 4.786E+02 0.000E+00 total cpu time spent up to now is 3098.6 secs total energy = -1553.43591232 Ry Harris-Foulkes estimate = -1459.75501194 Ry estimated scf accuracy < 423010.65678357 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 5.856E+02 0.000E+00 total cpu time spent up to now is 3157.0 secs total energy = -1218.82915058 Ry Harris-Foulkes estimate = -1611.48361280 Ry estimated scf accuracy < 527916.35199233 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 4.124E+02 0.000E+00 total cpu time spent up to now is 3211.0 secs total energy = -1405.53729974 Ry Harris-Foulkes estimate = -1501.23284788 Ry estimated scf accuracy < 410636.07532980 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.3 negative rho (up, down): 5.210E+02 0.000E+00 total cpu time spent up to now is 3262.9 secs total energy = -1420.41676914 Ry Harris-Foulkes estimate = -1541.46032128 Ry estimated scf accuracy < 471979.59597117 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 5.442E+02 0.000E+00 total cpu time spent up to now is 3313.9 secs total energy = -1435.49081144 Ry Harris-Foulkes estimate = -1484.00129902 Ry estimated scf accuracy < 435743.68019446 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 4.8 negative rho (up, down): 6.211E+02 0.000E+00 total cpu time spent up to now is 3365.3 secs total energy = -1255.17860161 Ry Harris-Foulkes estimate = -1460.07329266 Ry estimated scf accuracy < 541957.81294516 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 10.5 negative rho (up, down): 3.492E+02 0.000E+00 total cpu time spent up to now is 3431.1 secs total energy = -1439.69698732 Ry Harris-Foulkes estimate = -1528.55292879 Ry estimated scf accuracy < 532247.45866593 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 5.771E+02 0.000E+00 total cpu time spent up to now is 3483.3 secs total energy = -1239.29564157 Ry Harris-Foulkes estimate = -1535.99551295 Ry estimated scf accuracy < 563317.71888152 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 3.204E+02 0.000E+00 total cpu time spent up to now is 3534.7 secs total energy = -1469.47828244 Ry Harris-Foulkes estimate = -1459.55588639 Ry estimated scf accuracy < 287677.56465133 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 5.760E+02 0.000E+00 total cpu time spent up to now is 3583.2 secs total energy = -1340.54384369 Ry Harris-Foulkes estimate = -1633.06961930 Ry estimated scf accuracy < 678074.31097350 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.2 negative rho (up, down): 4.493E+02 0.000E+00 total cpu time spent up to now is 3636.7 secs total energy = -1418.85697975 Ry Harris-Foulkes estimate = -1421.20551427 Ry estimated scf accuracy < 320389.75623691 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 4.432E+02 0.000E+00 total cpu time spent up to now is 3691.4 secs total energy = -1267.86762030 Ry Harris-Foulkes estimate = -1643.98557765 Ry estimated scf accuracy < 457100.29465624 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 7.0 negative rho (up, down): 3.489E+02 0.000E+00 total cpu time spent up to now is 3765.5 secs total energy = -1282.38680836 Ry Harris-Foulkes estimate = -1512.57286512 Ry estimated scf accuracy < 415337.94374960 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 6.6 negative rho (up, down): 5.245E+02 0.000E+00 total cpu time spent up to now is 3838.7 secs total energy = -1331.79220907 Ry Harris-Foulkes estimate = -1717.99175480 Ry estimated scf accuracy < 679384.59583541 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 11.2 negative rho (up, down): 5.188E+02 0.000E+00 total cpu time spent up to now is 3930.5 secs total energy = -1429.49457513 Ry Harris-Foulkes estimate = -1551.89400530 Ry estimated scf accuracy < 580282.70400274 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.2 negative rho (up, down): 5.709E+02 0.000E+00 total cpu time spent up to now is 3989.2 secs total energy = -1370.71567425 Ry Harris-Foulkes estimate = -1536.21105456 Ry estimated scf accuracy < 454564.05551757 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 4.683E+02 0.000E+00 total cpu time spent up to now is 4053.6 secs total energy = -1319.04333104 Ry Harris-Foulkes estimate = -1513.74173841 Ry estimated scf accuracy < 446553.46650427 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.4 negative rho (up, down): 5.784E+02 0.000E+00 total cpu time spent up to now is 4111.0 secs total energy = -1267.15250802 Ry Harris-Foulkes estimate = -1604.87132903 Ry estimated scf accuracy < 736628.37916123 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 4.087E+02 0.000E+00 total cpu time spent up to now is 4169.4 secs total energy = -1434.55272008 Ry Harris-Foulkes estimate = -1453.93509719 Ry estimated scf accuracy < 428636.63842684 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 5.811E+02 0.000E+00 total cpu time spent up to now is 4232.5 secs total energy = -1349.63355872 Ry Harris-Foulkes estimate = -1534.43362816 Ry estimated scf accuracy < 612529.58227720 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 5.634E+02 0.000E+00 total cpu time spent up to now is 4294.0 secs total energy = -1104.87820177 Ry Harris-Foulkes estimate = -1545.88741557 Ry estimated scf accuracy < 626033.20136005 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 3.332E+02 0.000E+00 total cpu time spent up to now is 4353.8 secs total energy = -1153.56652418 Ry Harris-Foulkes estimate = -1605.59692897 Ry estimated scf accuracy < 482879.76024256 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 4.109E+02 0.000E+00 total cpu time spent up to now is 4415.7 secs total energy = -1309.08939824 Ry Harris-Foulkes estimate = -1633.55290168 Ry estimated scf accuracy < 636590.58758896 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 3.037E+02 0.000E+00 total cpu time spent up to now is 4476.5 secs total energy = -1532.30768580 Ry Harris-Foulkes estimate = -1451.69385652 Ry estimated scf accuracy < 299932.66755358 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 5.689E+02 0.000E+00 total cpu time spent up to now is 4529.5 secs total energy = -1319.78719810 Ry Harris-Foulkes estimate = -1582.29404730 Ry estimated scf accuracy < 561632.03279596 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 6.3 negative rho (up, down): 4.109E+02 0.000E+00 total cpu time spent up to now is 4591.6 secs total energy = -1369.35683363 Ry Harris-Foulkes estimate = -1588.89578431 Ry estimated scf accuracy < 547652.71037660 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 10.7 negative rho (up, down): 4.533E+02 0.000E+00 total cpu time spent up to now is 4692.1 secs total energy = -1431.32687560 Ry Harris-Foulkes estimate = -1532.06215450 Ry estimated scf accuracy < 421434.79115317 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 9.0 negative rho (up, down): 7.030E+02 0.000E+00 total cpu time spent up to now is 4762.7 secs total energy = -1313.95017281 Ry Harris-Foulkes estimate = -1618.86531947 Ry estimated scf accuracy < 755911.12754291 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 4.900E+02 0.000E+00 total cpu time spent up to now is 4826.9 secs total energy = -1525.16690504 Ry Harris-Foulkes estimate = -1429.21112017 Ry estimated scf accuracy < 411180.75441958 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 6.723E+02 0.000E+00 total cpu time spent up to now is 4885.0 secs total energy = -1074.47406934 Ry Harris-Foulkes estimate = -1559.54121462 Ry estimated scf accuracy < 719205.88498981 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 6.2 negative rho (up, down): 4.266E+02 0.000E+00 total cpu time spent up to now is 4951.0 secs total energy = -1366.02383997 Ry Harris-Foulkes estimate = -1646.94611103 Ry estimated scf accuracy < 633421.03155424 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 12.9 negative rho (up, down): 3.345E+02 0.000E+00 total cpu time spent up to now is 5042.6 secs total energy = -1337.01356384 Ry Harris-Foulkes estimate = -1480.53139726 Ry estimated scf accuracy < 224430.89286217 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.8 negative rho (up, down): 4.854E+02 0.000E+00 total cpu time spent up to now is 5106.5 secs total energy = -1422.99687044 Ry Harris-Foulkes estimate = -1644.88632186 Ry estimated scf accuracy < 680371.80934432 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 3.501E+02 0.000E+00 total cpu time spent up to now is 5167.6 secs total energy = -1510.81686750 Ry Harris-Foulkes estimate = -1517.39171034 Ry estimated scf accuracy < 242304.89831340 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 6.390E+02 0.000E+00 total cpu time spent up to now is 5224.8 secs total energy = -1362.90776983 Ry Harris-Foulkes estimate = -1649.30515818 Ry estimated scf accuracy < 702312.15602635 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 5.678E+02 0.000E+00 total cpu time spent up to now is 5284.6 secs total energy = -1387.16285965 Ry Harris-Foulkes estimate = -1438.48740761 Ry estimated scf accuracy < 493838.77782658 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.6 negative rho (up, down): 5.925E+02 0.000E+00 total cpu time spent up to now is 5352.4 secs total energy = -1306.84685769 Ry Harris-Foulkes estimate = -1552.58069860 Ry estimated scf accuracy < 644943.09364834 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 2.817E+02 0.000E+00 total cpu time spent up to now is 5403.1 secs total energy = -1495.26558823 Ry Harris-Foulkes estimate = -1384.13042071 Ry estimated scf accuracy < 73107.45691865 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 6.642E+02 0.000E+00 total cpu time spent up to now is 5453.3 secs total energy = -1243.14754101 Ry Harris-Foulkes estimate = -1785.37873253 Ry estimated scf accuracy < 774635.04234999 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.7 negative rho (up, down): 1.811E+02 0.000E+00 total cpu time spent up to now is 5516.4 secs total energy = -1466.35052370 Ry Harris-Foulkes estimate = -1362.97781093 Ry estimated scf accuracy < 86722.55108482 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 5.639E+02 0.000E+00 total cpu time spent up to now is 5576.9 secs total energy = -1267.28439998 Ry Harris-Foulkes estimate = -1603.43667464 Ry estimated scf accuracy < 640617.09058497 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 3.740E+02 0.000E+00 total cpu time spent up to now is 5636.3 secs total energy = -1423.88745207 Ry Harris-Foulkes estimate = -1464.92014043 Ry estimated scf accuracy < 405557.20246009 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 4.088E+02 0.000E+00 total cpu time spent up to now is 5698.0 secs total energy = -1461.57739224 Ry Harris-Foulkes estimate = -1500.04200769 Ry estimated scf accuracy < 333298.09478205 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 6.1 negative rho (up, down): 3.561E+02 0.000E+00 total cpu time spent up to now is 5767.3 secs total energy = -1355.22983022 Ry Harris-Foulkes estimate = -1511.32239597 Ry estimated scf accuracy < 228914.85251548 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 2.974E+02 0.000E+00 total cpu time spent up to now is 5831.2 secs total energy = -1466.10593578 Ry Harris-Foulkes estimate = -1504.13890940 Ry estimated scf accuracy < 384174.48777252 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 4.080E+02 0.000E+00 total cpu time spent up to now is 5891.1 secs total energy = -1465.46893347 Ry Harris-Foulkes estimate = -1554.26603541 Ry estimated scf accuracy < 450216.25604483 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.9 negative rho (up, down): 6.039E+02 0.000E+00 total cpu time spent up to now is 5952.5 secs total energy = -1344.71378870 Ry Harris-Foulkes estimate = -1594.37527082 Ry estimated scf accuracy < 729596.62597814 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 4.990E+02 0.000E+00 total cpu time spent up to now is 6017.1 secs total energy = -1395.88484183 Ry Harris-Foulkes estimate = -1466.40982619 Ry estimated scf accuracy < 439463.83394317 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 4.3 negative rho (up, down): 5.061E+02 0.000E+00 total cpu time spent up to now is 6070.8 secs total energy = -1427.17435536 Ry Harris-Foulkes estimate = -1493.23743485 Ry estimated scf accuracy < 531656.12190701 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 5.982E+02 0.000E+00 total cpu time spent up to now is 6126.8 secs total energy = -1209.68224214 Ry Harris-Foulkes estimate = -1525.22851527 Ry estimated scf accuracy < 620861.50607255 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.0 negative rho (up, down): 1.620E+02 0.000E+00 total cpu time spent up to now is 6191.7 secs total energy = -1502.32241884 Ry Harris-Foulkes estimate = -1420.53366903 Ry estimated scf accuracy < 319503.67755635 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Ca2PdWO6.save init_run : 19.30s CPU 12.88s WALL ( 1 calls) electrons : 7592.31s CPU 6174.15s WALL ( 1 calls) Called by init_run: wfcinit : 16.40s CPU 11.00s WALL ( 1 calls) potinit : 0.42s CPU 0.34s WALL ( 1 calls) Called by electrons: c_bands : 6532.40s CPU 5617.85s WALL ( 100 calls) sum_band : 961.51s CPU 499.83s WALL ( 100 calls) v_of_rho : 8.39s CPU 4.37s WALL ( 101 calls) v_h : 1.73s CPU 0.91s WALL ( 101 calls) v_xc : 6.66s CPU 3.46s WALL ( 101 calls) newd : 81.26s CPU 47.42s WALL ( 101 calls) mix_rho : 6.31s CPU 3.29s WALL ( 100 calls) Called by c_bands: init_us_2 : 5.69s CPU 3.04s WALL ( 3618 calls) cegterg : 6454.72s CPU 5577.18s WALL ( 1800 calls) Called by sum_band: sum_band:bec : 73.70s CPU 37.40s WALL ( 1800 calls) addusdens : 46.53s CPU 28.27s WALL ( 100 calls) Called by *egterg: h_psi : 3908.45s CPU 3036.72s WALL ( 12250 calls) s_psi : 218.69s CPU 217.79s WALL ( 12250 calls) g_psi : 2.92s CPU 3.13s WALL ( 10432 calls) cdiaghg : 1675.82s CPU 1681.59s WALL ( 12232 calls) cegterg:over : 274.51s CPU 274.25s WALL ( 10432 calls) cegterg:upda : 164.39s CPU 164.17s WALL ( 10432 calls) cegterg:last : 122.04s CPU 122.22s WALL ( 3192 calls) cdiaghg:chol : 66.78s CPU 67.89s WALL ( 12232 calls) cdiaghg:inve : 60.32s CPU 60.25s WALL ( 12232 calls) cdiaghg:para : 123.71s CPU 125.27s WALL ( 24464 calls) Called by h_psi: h_psi:vloc : 3523.22s CPU 2656.69s WALL ( 12250 calls) h_psi:vnl : 379.36s CPU 375.10s WALL ( 12250 calls) add_vuspsi : 179.76s CPU 179.56s WALL ( 12250 calls) General routines calbec : 309.52s CPU 251.60s WALL ( 14050 calls) fft : 22.33s CPU 11.85s WALL ( 3123 calls) ffts : 2.16s CPU 1.12s WALL ( 804 calls) fftw : 4102.71s CPU 2924.04s WALL ( 7413200 calls) interpolate : 5.12s CPU 2.67s WALL ( 804 calls) davcio : 0.02s CPU 0.25s WALL ( 36 calls) Parallel routines fft_scatter : 2686.23s CPU 2155.58s WALL ( 7417127 calls) PWSCF : 2h 6m CPU 1h43m WALL This run was terminated on: 20: 1:14 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=