Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 5:53 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), running on 72 processors 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 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 68 36 10 4317 1641 240 Max 69 37 11 4326 1662 244 Sum 4961 2617 725 311221 118971 17475 bravais-lattice index = 14 lattice parameter (alat) = 9.7850 a.u. unit-cell volume = 1943.8156 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 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)= 9.785001 celldm(2)= 1.491889 celldm(3)= 1.532445 celldm(4)= 0.352985 celldm(5)= 0.178115 celldm(6)= 0.217973 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.325191 1.456016 0.000000 ) a(3) = ( 0.272952 0.493295 1.424972 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.223343 -0.114232 ) b(2) = ( 0.000000 0.686806 -0.237758 ) b(3) = ( 0.000000 0.000000 0.701768 ) 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 Tc read from file: /users/gautes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tc 15.00 98.00000 Tc( 1.00) Pt 10.00 195.08400 Pt( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with 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 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2339228), wk = 0.0555556 k( 3) = ( 0.0000000 0.2289352 -0.0792526), wk = 0.0555556 k( 4) = ( 0.0000000 0.2289352 0.1546702), wk = 0.0555556 k( 5) = ( 0.0000000 0.2289352 -0.3131753), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0558358 -0.0285581), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0558358 0.2053647), wk = 0.0555556 k( 8) = ( 0.2500000 -0.0558358 -0.2624808), wk = 0.0555556 k( 9) = ( 0.2500000 0.1730994 -0.1078106), wk = 0.0555556 k( 10) = ( 0.2500000 0.1730994 0.1261121), wk = 0.0555556 k( 11) = ( 0.2500000 0.1730994 -0.3417334), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2847710 0.0506945), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2847710 0.2846173), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2847710 -0.1832283), wk = 0.0555556 k( 15) = ( -0.5000000 0.1116716 0.0571161), wk = 0.0277778 k( 16) = ( -0.5000000 0.1116716 0.2910389), wk = 0.0555556 k( 17) = ( -0.5000000 0.3406068 -0.0221365), wk = 0.0555556 k( 18) = ( -0.5000000 0.3406068 0.2117863), wk = 0.0555556 k( 19) = ( -0.5000000 0.3406068 -0.2560592), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 311221 G-vectors FFT dimensions: ( 72, 100, 108) Smooth grid: 118971 G-vectors FFT dimensions: ( 48, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 420, 130) NL pseudopotentials 0.87 Mb ( 210, 270) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 4322) G-vector shells 0.03 Mb ( 4322) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.33 Mb ( 420, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.07 Mb ( 270, 2, 130) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 107.99851, renormalised to 108.00000 Starting wfc are 166 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 74.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 26.3 secs total energy = -721.49090852 Ry Harris-Foulkes estimate = -734.13032987 Ry estimated scf accuracy < 15.13342757 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 1.185E+00 0.000E+00 total cpu time spent up to now is 59.1 secs total energy = -749.94565361 Ry Harris-Foulkes estimate = -772.93109861 Ry estimated scf accuracy < 12156.96155044 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 3.730E+01 0.000E+00 total cpu time spent up to now is 84.5 secs total energy = -740.02972768 Ry Harris-Foulkes estimate = -788.50954667 Ry estimated scf accuracy < 431633.95758539 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 negative rho (up, down): 7.299E+01 0.000E+00 total cpu time spent up to now is 112.5 secs total energy = -762.04461030 Ry Harris-Foulkes estimate = -2244.06198408 Ry estimated scf accuracy < 1410929.33291923 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 negative rho (up, down): 7.551E+01 0.000E+00 total cpu time spent up to now is 137.9 secs total energy = -785.24895849 Ry Harris-Foulkes estimate = -1075.81083356 Ry estimated scf accuracy < 1201874.37373354 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 negative rho (up, down): 7.709E+01 0.000E+00 total cpu time spent up to now is 159.5 secs total energy = -678.02132306 Ry Harris-Foulkes estimate = -808.17717995 Ry estimated scf accuracy < 925066.92227480 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 negative rho (up, down): 5.577E+01 0.000E+00 total cpu time spent up to now is 186.1 secs total energy = -851.30827847 Ry Harris-Foulkes estimate = -783.10570892 Ry estimated scf accuracy < 559155.60862208 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 7.953E+01 0.000E+00 total cpu time spent up to now is 211.2 secs total energy = -943.78106952 Ry Harris-Foulkes estimate = -922.49026129 Ry estimated scf accuracy < 1143646.87319699 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 negative rho (up, down): 8.717E+01 0.000E+00 total cpu time spent up to now is 230.8 secs total energy = -932.77678539 Ry Harris-Foulkes estimate = -992.06213417 Ry estimated scf accuracy < 1175634.81686508 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 negative rho (up, down): 8.730E+01 0.000E+00 total cpu time spent up to now is 250.1 secs total energy = 573.42621642 Ry Harris-Foulkes estimate = -968.52790574 Ry estimated scf accuracy < 1165093.18426124 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 5.243E+01 0.000E+00 total cpu time spent up to now is 281.1 secs total energy = -2542.93551176 Ry Harris-Foulkes estimate = -2631.05220658 Ry estimated scf accuracy < 1407608.00279517 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 8.443E+01 0.000E+00 total cpu time spent up to now is 311.6 secs total energy = -2273.78994625 Ry Harris-Foulkes estimate = -2743.06054834 Ry estimated scf accuracy < 1415919.41033172 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 9.929E+01 0.000E+00 total cpu time spent up to now is 339.9 secs total energy = -1772.16795725 Ry Harris-Foulkes estimate = -2295.39738890 Ry estimated scf accuracy < 1402260.11933760 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 1.025E+02 0.000E+00 total cpu time spent up to now is 368.9 secs total energy = -1519.88822733 Ry Harris-Foulkes estimate = -1801.46194818 Ry estimated scf accuracy < 1363808.00024333 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 1.004E+02 0.000E+00 total cpu time spent up to now is 395.9 secs total energy = -1170.13994518 Ry Harris-Foulkes estimate = -1555.85850444 Ry estimated scf accuracy < 1325587.82727331 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 9.788E+01 0.000E+00 total cpu time spent up to now is 419.1 secs total energy = -896.99209964 Ry Harris-Foulkes estimate = -1202.89710628 Ry estimated scf accuracy < 1241954.83389997 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 9.404E+01 0.000E+00 total cpu time spent up to now is 444.1 secs total energy = -1822.11778428 Ry Harris-Foulkes estimate = -963.86712674 Ry estimated scf accuracy < 1140762.31346753 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 9.595E+01 0.000E+00 total cpu time spent up to now is 471.9 secs total energy = -1580.69703245 Ry Harris-Foulkes estimate = -2204.85968701 Ry estimated scf accuracy < 1387098.90376859 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 1.461E+02 0.000E+00 total cpu time spent up to now is 500.3 secs total energy = 12183.45082761 Ry Harris-Foulkes estimate = -1675.89270857 Ry estimated scf accuracy < 1334168.38272529 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.5 negative rho (up, down): 4.376E+01 0.000E+00 total cpu time spent up to now is 579.1 secs total energy = -7563.53638865 Ry Harris-Foulkes estimate = -17556.79021601 Ry estimated scf accuracy < 1454340.20397494 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 negative rho (up, down): 8.850E+01 0.000E+00 total cpu time spent up to now is 630.4 secs total energy = -5840.10801193 Ry Harris-Foulkes estimate = -8106.58014886 Ry estimated scf accuracy < 1444427.77032739 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 9.983E+01 0.000E+00 total cpu time spent up to now is 662.3 secs total energy = -3540.71358228 Ry Harris-Foulkes estimate = -6053.24579239 Ry estimated scf accuracy < 1439114.88158811 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 1.050E+02 0.000E+00 total cpu time spent up to now is 692.5 secs total energy = -2119.28591992 Ry Harris-Foulkes estimate = -3563.60683081 Ry estimated scf accuracy < 1427773.16610155 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 negative rho (up, down): 1.044E+02 0.000E+00 total cpu time spent up to now is 723.5 secs total energy = -1817.05446149 Ry Harris-Foulkes estimate = -2158.13189872 Ry estimated scf accuracy < 1396511.16596566 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 1.042E+02 0.000E+00 total cpu time spent up to now is 750.4 secs total energy = -613.10095283 Ry Harris-Foulkes estimate = -1833.00987613 Ry estimated scf accuracy < 1371160.46011956 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 7.336E+01 0.000E+00 total cpu time spent up to now is 782.4 secs total energy = 123.08949627 Ry Harris-Foulkes estimate = -906.58849644 Ry estimated scf accuracy < 909840.23147982 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.3 negative rho (up, down): 5.401E+01 0.000E+00 total cpu time spent up to now is 822.8 secs total energy = -1160.91230184 Ry Harris-Foulkes estimate = -3705.07646553 Ry estimated scf accuracy < 1428417.52686859 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 negative rho (up, down): 9.130E+01 0.000E+00 total cpu time spent up to now is 877.2 secs total energy = -770.48187134 Ry Harris-Foulkes estimate = -1444.77025514 Ry estimated scf accuracy < 1297158.75126935 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.4 negative rho (up, down): 7.164E+01 0.000E+00 total cpu time spent up to now is 926.2 secs total energy = -1321.12924240 Ry Harris-Foulkes estimate = -4584.78491075 Ry estimated scf accuracy < 1431352.76201432 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 negative rho (up, down): 9.089E+01 0.000E+00 total cpu time spent up to now is 973.8 secs total energy = -804.95236767 Ry Harris-Foulkes estimate = -1542.52089145 Ry estimated scf accuracy < 1324050.09529144 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 8.056E+01 0.000E+00 total cpu time spent up to now is 1002.1 secs total energy = -991.99927880 Ry Harris-Foulkes estimate = -1050.97450242 Ry estimated scf accuracy < 1187876.06211473 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 8.847E+01 0.000E+00 total cpu time spent up to now is 1025.3 secs total energy = -1017.92057144 Ry Harris-Foulkes estimate = -1111.25058722 Ry estimated scf accuracy < 1208221.95826664 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 9.212E+01 0.000E+00 total cpu time spent up to now is 1046.6 secs total energy = -953.58962970 Ry Harris-Foulkes estimate = -1055.95966450 Ry estimated scf accuracy < 1170535.99978805 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 8.928E+01 0.000E+00 total cpu time spent up to now is 1070.3 secs total energy = -659.61208044 Ry Harris-Foulkes estimate = -1034.43761211 Ry estimated scf accuracy < 1167464.47691916 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 7.675E+01 0.000E+00 total cpu time spent up to now is 1099.5 secs total energy = -222.21353855 Ry Harris-Foulkes estimate = -901.43674401 Ry estimated scf accuracy < 977915.64893590 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 negative rho (up, down): 5.055E+01 0.000E+00 total cpu time spent up to now is 1149.6 secs total energy = -1251.92453914 Ry Harris-Foulkes estimate = -1417.23656902 Ry estimated scf accuracy < 847477.87736608 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 negative rho (up, down): 8.431E+01 0.000E+00 total cpu time spent up to now is 1192.6 secs total energy = -664.10815638 Ry Harris-Foulkes estimate = -1485.97860796 Ry estimated scf accuracy < 1308676.72696115 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 negative rho (up, down): 7.225E+01 0.000E+00 total cpu time spent up to now is 1226.9 secs total energy = -997.70483567 Ry Harris-Foulkes estimate = -1268.33282133 Ry estimated scf accuracy < 1256796.35755612 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 8.319E+01 0.000E+00 total cpu time spent up to now is 1259.2 secs total energy = -900.36074467 Ry Harris-Foulkes estimate = -1073.90297859 Ry estimated scf accuracy < 1197854.95280635 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 8.851E+01 0.000E+00 total cpu time spent up to now is 1285.5 secs total energy = -1064.01927590 Ry Harris-Foulkes estimate = -949.26532846 Ry estimated scf accuracy < 1094592.63378885 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 negative rho (up, down): 9.331E+01 0.000E+00 total cpu time spent up to now is 1312.9 secs total energy = -996.33799094 Ry Harris-Foulkes estimate = -1126.49751278 Ry estimated scf accuracy < 1220201.41794742 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 9.287E+01 0.000E+00 total cpu time spent up to now is 1342.3 secs total energy = -1094.78118042 Ry Harris-Foulkes estimate = -1038.62951803 Ry estimated scf accuracy < 1162090.89816708 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 negative rho (up, down): 9.867E+01 0.000E+00 total cpu time spent up to now is 1367.7 secs total energy = -350.74044638 Ry Harris-Foulkes estimate = -1190.74421223 Ry estimated scf accuracy < 1236095.27445715 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 negative rho (up, down): 2.973E+01 0.000E+00 total cpu time spent up to now is 1405.3 secs total energy = -1112.02730851 Ry Harris-Foulkes estimate = -959.69729760 Ry estimated scf accuracy < 744969.50180520 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 negative rho (up, down): 7.497E+01 0.000E+00 total cpu time spent up to now is 1439.3 secs total energy = -1028.48981895 Ry Harris-Foulkes estimate = -1263.88972542 Ry estimated scf accuracy < 1253883.64951249 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 9.028E+01 0.000E+00 total cpu time spent up to now is 1469.4 secs total energy = -994.33646986 Ry Harris-Foulkes estimate = -1080.36305808 Ry estimated scf accuracy < 1209590.88293094 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 9.286E+01 0.000E+00 total cpu time spent up to now is 1487.8 secs total energy = -1061.90444474 Ry Harris-Foulkes estimate = -1006.36829864 Ry estimated scf accuracy < 1170329.17475704 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 9.406E+01 0.000E+00 total cpu time spent up to now is 1502.8 secs total energy = -1073.97517579 Ry Harris-Foulkes estimate = -1065.33397997 Ry estimated scf accuracy < 1189930.56044173 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 9.540E+01 0.000E+00 total cpu time spent up to now is 1529.9 secs total energy = -880.62048869 Ry Harris-Foulkes estimate = -1153.40602118 Ry estimated scf accuracy < 1225633.71675619 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 9.231E+01 0.000E+00 total cpu time spent up to now is 1557.0 secs total energy = -1072.74370374 Ry Harris-Foulkes estimate = -985.62046644 Ry estimated scf accuracy < 1152345.50408738 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 9.558E+01 0.000E+00 total cpu time spent up to now is 1581.5 secs total energy = -1070.26743680 Ry Harris-Foulkes estimate = -1148.35944891 Ry estimated scf accuracy < 1230752.97265053 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 negative rho (up, down): 1.534E+02 0.000E+00 total cpu time spent up to now is 1600.7 secs total energy = 317.57623210 Ry Harris-Foulkes estimate = -1103.45062322 Ry estimated scf accuracy < 1217906.60506099 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.1 negative rho (up, down): 7.784E+01 0.000E+00 total cpu time spent up to now is 1650.2 secs total energy = -1007.93627752 Ry Harris-Foulkes estimate = -3695.21777534 Ry estimated scf accuracy < 1031112.56524905 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 negative rho (up, down): 8.565E+01 0.000E+00 total cpu time spent up to now is 1704.0 secs total energy = -1085.97772883 Ry Harris-Foulkes estimate = -1914.98490393 Ry estimated scf accuracy < 1147605.18008586 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 negative rho (up, down): 9.491E+01 0.000E+00 total cpu time spent up to now is 1740.5 secs total energy = -1026.09048717 Ry Harris-Foulkes estimate = -1243.26857838 Ry estimated scf accuracy < 1185048.38356661 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 9.179E+01 0.000E+00 total cpu time spent up to now is 1770.3 secs total energy = -755.16489664 Ry Harris-Foulkes estimate = -1131.58641864 Ry estimated scf accuracy < 1189457.70298464 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 8.261E+01 0.000E+00 total cpu time spent up to now is 1801.0 secs total energy = -705.21531178 Ry Harris-Foulkes estimate = -997.54955123 Ry estimated scf accuracy < 1149613.64612899 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 5.984E+01 0.000E+00 total cpu time spent up to now is 1828.6 secs total energy = -687.25486090 Ry Harris-Foulkes estimate = -779.00123398 Ry estimated scf accuracy < 459324.94651022 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 negative rho (up, down): 6.950E+01 0.000E+00 total cpu time spent up to now is 1857.6 secs total energy = -1038.42382870 Ry Harris-Foulkes estimate = -1005.58845783 Ry estimated scf accuracy < 1142604.91841999 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 8.793E+01 0.000E+00 total cpu time spent up to now is 1885.7 secs total energy = -742.62388375 Ry Harris-Foulkes estimate = -1103.20222133 Ry estimated scf accuracy < 1214326.90894705 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 negative rho (up, down): 6.961E+01 0.000E+00 total cpu time spent up to now is 1915.5 secs total energy = -537.30608117 Ry Harris-Foulkes estimate = -829.27595777 Ry estimated scf accuracy < 336890.58275606 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 negative rho (up, down): 5.422E+01 0.000E+00 total cpu time spent up to now is 1968.9 secs total energy = -640.69375916 Ry Harris-Foulkes estimate = -1117.84132227 Ry estimated scf accuracy < 960269.35846507 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 negative rho (up, down): 6.544E+01 0.000E+00 total cpu time spent up to now is 2012.8 secs total energy = -833.63674014 Ry Harris-Foulkes estimate = -856.71251579 Ry estimated scf accuracy < 1035382.55397591 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 negative rho (up, down): 8.234E+01 0.000E+00 total cpu time spent up to now is 2041.1 secs total energy = -766.62336962 Ry Harris-Foulkes estimate = -869.32088075 Ry estimated scf accuracy < 1096986.73695035 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 7.779E+01 0.000E+00 total cpu time spent up to now is 2069.7 secs total energy = -731.55412488 Ry Harris-Foulkes estimate = -885.07937208 Ry estimated scf accuracy < 1024024.80021319 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 7.815E+01 0.000E+00 total cpu time spent up to now is 2096.5 secs total energy = -916.58645867 Ry Harris-Foulkes estimate = -908.37457076 Ry estimated scf accuracy < 1119527.00764971 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 negative rho (up, down): 9.042E+01 0.000E+00 total cpu time spent up to now is 2123.0 secs total energy = -957.16758339 Ry Harris-Foulkes estimate = -942.87895307 Ry estimated scf accuracy < 1124198.11819413 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 negative rho (up, down): 9.516E+01 0.000E+00 total cpu time spent up to now is 2146.7 secs total energy = -871.84274801 Ry Harris-Foulkes estimate = -975.02698697 Ry estimated scf accuracy < 1095423.27935028 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 8.532E+01 0.000E+00 total cpu time spent up to now is 2174.5 secs total energy = -602.23011610 Ry Harris-Foulkes estimate = -1145.68750805 Ry estimated scf accuracy < 1139603.24092306 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 negative rho (up, down): 6.970E+01 0.000E+00 total cpu time spent up to now is 2203.3 secs total energy = -407.56233295 Ry Harris-Foulkes estimate = -958.34268797 Ry estimated scf accuracy < 51717.78087622 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 negative rho (up, down): 5.146E+01 0.000E+00 total cpu time spent up to now is 2244.2 secs total energy = -824.54654204 Ry Harris-Foulkes estimate = -1275.45271271 Ry estimated scf accuracy < 607745.28892272 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 negative rho (up, down): 7.512E+01 0.000E+00 total cpu time spent up to now is 2275.6 secs total energy = -896.99364354 Ry Harris-Foulkes estimate = -994.67466744 Ry estimated scf accuracy < 1166081.94306324 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 negative rho (up, down): 8.610E+01 0.000E+00 total cpu time spent up to now is 2302.4 secs total energy = -867.45691884 Ry Harris-Foulkes estimate = -943.43995313 Ry estimated scf accuracy < 1103563.05570043 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 8.366E+01 0.000E+00 total cpu time spent up to now is 2328.4 secs total energy = -568.17340146 Ry Harris-Foulkes estimate = -972.93196584 Ry estimated scf accuracy < 929402.48655304 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 negative rho (up, down): 6.572E+01 0.000E+00 total cpu time spent up to now is 2362.7 secs total energy = -633.43413439 Ry Harris-Foulkes estimate = -886.62403215 Ry estimated scf accuracy < 153479.44341473 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 4.390E+01 0.000E+00 total cpu time spent up to now is 2388.0 secs total energy = -722.22242815 Ry Harris-Foulkes estimate = -808.48420339 Ry estimated scf accuracy < 275192.97155274 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 negative rho (up, down): 6.194E+01 0.000E+00 total cpu time spent up to now is 2422.9 secs total energy = -771.23381588 Ry Harris-Foulkes estimate = -840.02379026 Ry estimated scf accuracy < 585136.25297596 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 7.634E+01 0.000E+00 total cpu time spent up to now is 2452.1 secs total energy = -541.11883959 Ry Harris-Foulkes estimate = -905.43015662 Ry estimated scf accuracy < 1007968.09398711 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 4.860E+01 0.000E+00 total cpu time spent up to now is 2482.2 secs total energy = -366.06592138 Ry Harris-Foulkes estimate = -1068.78652441 Ry estimated scf accuracy < 818539.40493823 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 negative rho (up, down): 6.571E+01 0.000E+00 total cpu time spent up to now is 2520.9 secs total energy = -801.71115894 Ry Harris-Foulkes estimate = -1218.18585553 Ry estimated scf accuracy < 613740.75113116 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 negative rho (up, down): 7.871E+01 0.000E+00 total cpu time spent up to now is 2550.4 secs total energy = -997.17283948 Ry Harris-Foulkes estimate = -1019.14720738 Ry estimated scf accuracy < 1187001.88750236 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 negative rho (up, down): 9.282E+01 0.000E+00 total cpu time spent up to now is 2568.9 secs total energy = -1110.48612050 Ry Harris-Foulkes estimate = -1043.39266191 Ry estimated scf accuracy < 1199850.40240690 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 9.355E+01 0.000E+00 total cpu time spent up to now is 2598.6 secs total energy = -856.86529636 Ry Harris-Foulkes estimate = -1277.12674539 Ry estimated scf accuracy < 1210044.55090318 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 9.154E+01 0.000E+00 total cpu time spent up to now is 2633.4 secs total energy = -933.20696534 Ry Harris-Foulkes estimate = -985.68509135 Ry estimated scf accuracy < 1172232.64037139 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 8.607E+01 0.000E+00 total cpu time spent up to now is 2662.3 secs total energy = -820.30562004 Ry Harris-Foulkes estimate = -1061.84816988 Ry estimated scf accuracy < 986361.22619401 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 8.518E+01 0.000E+00 total cpu time spent up to now is 2690.0 secs total energy = -563.19899347 Ry Harris-Foulkes estimate = -899.71584905 Ry estimated scf accuracy < 980373.29581952 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 negative rho (up, down): 4.105E+01 0.000E+00 total cpu time spent up to now is 2718.3 secs total energy = -561.02856220 Ry Harris-Foulkes estimate = -921.82332560 Ry estimated scf accuracy < 220464.68483117 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 negative rho (up, down): 6.324E+01 0.000E+00 total cpu time spent up to now is 2769.2 secs total energy = -748.16827993 Ry Harris-Foulkes estimate = -1116.34544828 Ry estimated scf accuracy < 555624.02262310 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 negative rho (up, down): 7.269E+01 0.000E+00 total cpu time spent up to now is 2797.4 secs total energy = -1052.97109140 Ry Harris-Foulkes estimate = -976.33370817 Ry estimated scf accuracy < 989187.87706285 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 negative rho (up, down): 8.765E+01 0.000E+00 total cpu time spent up to now is 2828.5 secs total energy = -1025.35910920 Ry Harris-Foulkes estimate = -1117.99510495 Ry estimated scf accuracy < 1219187.90548911 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 negative rho (up, down): 9.081E+01 0.000E+00 total cpu time spent up to now is 2847.0 secs total energy = -940.74259960 Ry Harris-Foulkes estimate = -1089.05592814 Ry estimated scf accuracy < 1218048.01776823 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 negative rho (up, down): 9.180E+01 0.000E+00 total cpu time spent up to now is 2865.6 secs total energy = -933.89799497 Ry Harris-Foulkes estimate = -980.66816799 Ry estimated scf accuracy < 1176782.75462522 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 negative rho (up, down): 9.245E+01 0.000E+00 total cpu time spent up to now is 2883.4 secs total energy = -1059.48716935 Ry Harris-Foulkes estimate = -954.65515116 Ry estimated scf accuracy < 1157210.05752225 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 9.514E+01 0.000E+00 total cpu time spent up to now is 2901.3 secs total energy = -973.97944233 Ry Harris-Foulkes estimate = -1071.51220498 Ry estimated scf accuracy < 1208292.19540335 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 1.176E+02 0.000E+00 total cpu time spent up to now is 2919.2 secs total energy = -165.11670550 Ry Harris-Foulkes estimate = -984.88574665 Ry estimated scf accuracy < 1162939.63347189 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 negative rho (up, down): 5.006E+01 0.000E+00 total cpu time spent up to now is 2951.1 secs total energy = -911.29695584 Ry Harris-Foulkes estimate = -1858.53250626 Ry estimated scf accuracy < 573908.73822943 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.4 negative rho (up, down): 7.168E+01 0.000E+00 total cpu time spent up to now is 2993.6 secs total energy = -1362.85817750 Ry Harris-Foulkes estimate = -1822.40010104 Ry estimated scf accuracy < 1239436.38883472 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 negative rho (up, down): 9.079E+01 0.000E+00 total cpu time spent up to now is 3046.2 secs total energy = -1341.89969360 Ry Harris-Foulkes estimate = -1587.67852152 Ry estimated scf accuracy < 1331500.03010409 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 9.716E+01 0.000E+00 total cpu time spent up to now is 3074.2 secs total energy = -1355.47178512 Ry Harris-Foulkes estimate = -1385.15284658 Ry estimated scf accuracy < 1292732.61269620 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 negative rho (up, down): 9.960E+01 0.000E+00 total cpu time spent up to now is 3091.1 secs total energy = -1034.33220297 Ry Harris-Foulkes estimate = -1367.72229019 Ry estimated scf accuracy < 1290943.80075677 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tc2PtxNO2x4.save init_run : 6.68s CPU 6.87s WALL ( 1 calls) electrons : 3042.71s CPU 3080.26s WALL ( 1 calls) Called by init_run: wfcinit : 5.80s CPU 5.87s WALL ( 1 calls) potinit : 0.19s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 2788.78s CPU 2809.40s WALL ( 100 calls) sum_band : 233.45s CPU 242.39s WALL ( 100 calls) v_of_rho : 1.65s CPU 1.69s WALL ( 101 calls) v_h : 0.17s CPU 0.16s WALL ( 101 calls) v_xc : 1.48s CPU 1.53s WALL ( 101 calls) newd : 16.12s CPU 24.16s WALL ( 101 calls) mix_rho : 1.65s CPU 1.64s WALL ( 100 calls) Called by c_bands: init_us_2 : 1.94s CPU 2.12s WALL ( 3819 calls) cegterg : 2766.02s CPU 2785.66s WALL ( 1900 calls) Called by sum_band: sum_band:bec : 10.11s CPU 10.16s WALL ( 1900 calls) addusdens : 13.31s CPU 20.20s WALL ( 100 calls) Called by *egterg: h_psi : 1753.62s CPU 1771.70s WALL ( 12321 calls) s_psi : 63.92s CPU 63.86s WALL ( 12321 calls) g_psi : 2.34s CPU 2.32s WALL ( 10402 calls) cdiaghg : 635.37s CPU 637.18s WALL ( 12302 calls) cegterg:over : 132.24s CPU 132.33s WALL ( 10402 calls) cegterg:upda : 84.42s CPU 84.24s WALL ( 10402 calls) cegterg:last : 56.64s CPU 56.50s WALL ( 3232 calls) cdiaghg:chol : 24.04s CPU 24.47s WALL ( 12302 calls) cdiaghg:inve : 18.52s CPU 18.73s WALL ( 12302 calls) cdiaghg:para : 45.38s CPU 45.68s WALL ( 24604 calls) Called by h_psi: h_psi:vloc : 1600.64s CPU 1618.27s WALL ( 12321 calls) h_psi:vnl : 150.09s CPU 150.49s WALL ( 12321 calls) add_vuspsi : 69.06s CPU 69.38s WALL ( 12321 calls) General routines calbec : 99.11s CPU 99.25s WALL ( 14221 calls) fft : 4.96s CPU 5.18s WALL ( 3123 calls) ffts : 0.71s CPU 0.65s WALL ( 804 calls) fftw : 1718.36s CPU 1737.85s WALL ( 4872296 calls) interpolate : 1.79s CPU 1.80s WALL ( 804 calls) davcio : 0.00s CPU 0.04s WALL ( 37 calls) Parallel routines fft_scatter : 1209.33s CPU 1223.12s WALL ( 4876223 calls) PWSCF : 50m52.28s CPU 51m33.89s WALL This run was terminated on: 7:57:27 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=