Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:41:35 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 34 9 2309 2259 323 Max 36 35 10 2320 2286 334 Sum 2527 2493 679 166647 163651 23561 bravais-lattice index = 14 lattice parameter (alat) = 9.3371 a.u. unit-cell volume = 1692.7623 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 9.337136 celldm(2)= 1.124064 celldm(3)= 1.863793 celldm(4)= -0.121523 celldm(5)= -0.000873 celldm(6)= -0.003491 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.003924 1.124057 0.000000 ) a(3) = ( -0.001626 -0.226501 1.849978 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.003491 0.001307 ) b(2) = ( 0.000000 0.889635 0.108922 ) b(3) = ( 0.000000 0.000000 0.540547 ) 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-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 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) W 28.00 183.84000 W ( 1.00) Sb 5.00 121.76000 Sb( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 46 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1801823), wk = 0.0222222 k( 3) = ( 0.0000000 0.1779269 0.0217843), wk = 0.0222222 k( 4) = ( 0.0000000 0.1779269 0.2019667), wk = 0.0222222 k( 5) = ( 0.0000000 0.1779269 -0.1583980), wk = 0.0222222 k( 6) = ( 0.0000000 0.3558538 0.0435687), wk = 0.0222222 k( 7) = ( 0.0000000 0.3558538 0.2237510), wk = 0.0222222 k( 8) = ( 0.0000000 0.3558538 -0.1366137), wk = 0.0222222 k( 9) = ( 0.1666667 0.0005818 0.0002178), wk = 0.0222222 k( 10) = ( 0.1666667 0.0005818 0.1804001), wk = 0.0222222 k( 11) = ( 0.1666667 0.0005818 -0.1799646), wk = 0.0222222 k( 12) = ( 0.1666667 0.1785087 0.0220021), wk = 0.0222222 k( 13) = ( 0.1666667 0.1785087 0.2021844), wk = 0.0222222 k( 14) = ( 0.1666667 0.1785087 -0.1581802), wk = 0.0222222 k( 15) = ( 0.1666667 0.3564356 0.0437864), wk = 0.0222222 k( 16) = ( 0.1666667 0.3564356 0.2239688), wk = 0.0222222 k( 17) = ( 0.1666667 0.3564356 -0.1363959), wk = 0.0222222 k( 18) = ( 0.1666667 -0.3552720 -0.0433509), wk = 0.0222222 k( 19) = ( 0.1666667 -0.3552720 0.1368314), wk = 0.0222222 k( 20) = ( 0.1666667 -0.3552720 -0.2235332), wk = 0.0222222 k( 21) = ( 0.1666667 -0.1773451 -0.0215666), wk = 0.0222222 k( 22) = ( 0.1666667 -0.1773451 0.1586158), wk = 0.0222222 k( 23) = ( 0.1666667 -0.1773451 -0.2017489), wk = 0.0222222 k( 24) = ( 0.3333333 0.0011636 0.0004355), wk = 0.0222222 k( 25) = ( 0.3333333 0.0011636 0.1806179), wk = 0.0222222 k( 26) = ( 0.3333333 0.0011636 -0.1797468), wk = 0.0222222 k( 27) = ( 0.3333333 0.1790905 0.0222199), wk = 0.0222222 k( 28) = ( 0.3333333 0.1790905 0.2024022), wk = 0.0222222 k( 29) = ( 0.3333333 0.1790905 -0.1579625), wk = 0.0222222 k( 30) = ( 0.3333333 0.3570174 0.0440042), wk = 0.0222222 k( 31) = ( 0.3333333 0.3570174 0.2241865), wk = 0.0222222 k( 32) = ( 0.3333333 0.3570174 -0.1361781), wk = 0.0222222 k( 33) = ( 0.3333333 -0.3546902 -0.0431331), wk = 0.0222222 k( 34) = ( 0.3333333 -0.3546902 0.1370492), wk = 0.0222222 k( 35) = ( 0.3333333 -0.3546902 -0.2233155), wk = 0.0222222 k( 36) = ( 0.3333333 -0.1767633 -0.0213488), wk = 0.0222222 k( 37) = ( 0.3333333 -0.1767633 0.1588335), wk = 0.0222222 k( 38) = ( 0.3333333 -0.1767633 -0.2015311), wk = 0.0222222 k( 39) = ( -0.5000000 -0.0017453 -0.0006533), wk = 0.0111111 k( 40) = ( -0.5000000 -0.0017453 0.1795291), wk = 0.0222222 k( 41) = ( -0.5000000 0.1761816 0.0211311), wk = 0.0222222 k( 42) = ( -0.5000000 0.1761816 0.2013134), wk = 0.0222222 k( 43) = ( -0.5000000 0.1761816 -0.1590513), wk = 0.0222222 k( 44) = ( -0.5000000 0.3541085 0.0429154), wk = 0.0222222 k( 45) = ( -0.5000000 0.3541085 0.2230977), wk = 0.0222222 k( 46) = ( -0.5000000 0.3541085 -0.1372669), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0222222 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0222222 k( 9) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 10) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0222222 k( 11) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0222222 k( 12) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0222222 k( 14) = ( 0.1666667 0.2000000 -0.3333333), wk = 0.0222222 k( 15) = ( 0.1666667 0.4000000 -0.0000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0222222 k( 17) = ( 0.1666667 0.4000000 -0.3333333), wk = 0.0222222 k( 18) = ( 0.1666667 -0.4000000 0.0000000), wk = 0.0222222 k( 19) = ( 0.1666667 -0.4000000 0.3333333), wk = 0.0222222 k( 20) = ( 0.1666667 -0.4000000 -0.3333333), wk = 0.0222222 k( 21) = ( 0.1666667 -0.2000000 -0.0000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.2000000 0.3333333), wk = 0.0222222 k( 23) = ( 0.1666667 -0.2000000 -0.3333333), wk = 0.0222222 k( 24) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 25) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0222222 k( 26) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0222222 k( 27) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0222222 k( 28) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0222222 k( 29) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0222222 k( 30) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0222222 k( 31) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0222222 k( 32) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0222222 k( 33) = ( 0.3333333 -0.4000000 0.0000000), wk = 0.0222222 k( 34) = ( 0.3333333 -0.4000000 0.3333333), wk = 0.0222222 k( 35) = ( 0.3333333 -0.4000000 -0.3333333), wk = 0.0222222 k( 36) = ( 0.3333333 -0.2000000 0.0000000), wk = 0.0222222 k( 37) = ( 0.3333333 -0.2000000 0.3333333), wk = 0.0222222 k( 38) = ( 0.3333333 -0.2000000 -0.3333333), wk = 0.0222222 k( 39) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0111111 k( 40) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 41) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 42) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0222222 k( 43) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0222222 k( 44) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0222222 k( 45) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0222222 k( 46) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0222222 Dense grid: 166647 G-vectors FFT dimensions: ( 54, 64, 100) Smooth grid: 163651 G-vectors FFT dimensions: ( 54, 60, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.63 Mb ( 600, 178) NL pseudopotentials 1.96 Mb ( 300, 428) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2319) G-vector shells 0.02 Mb ( 2270) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.52 Mb ( 600, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 2.32 Mb ( 428, 2, 178) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 147.85942, renormalised to 148.00000 Starting wfc are 128 randomized atomic wfcs + 50 random wfc total cpu time spent up to now is 23.0 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 178.5 secs total energy = -1553.32776190 Ry Harris-Foulkes estimate = -1558.58363251 Ry estimated scf accuracy < 6.72811730 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-03, avg # of iterations = 4.0 total cpu time spent up to now is 261.4 secs total energy = -1548.98860003 Ry Harris-Foulkes estimate = -1561.95566790 Ry estimated scf accuracy < 40.12145576 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-03, avg # of iterations = 4.4 total cpu time spent up to now is 340.9 secs total energy = -1553.96025044 Ry Harris-Foulkes estimate = -1558.61938854 Ry estimated scf accuracy < 21.68687193 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-03, avg # of iterations = 1.8 total cpu time spent up to now is 386.7 secs total energy = -1556.58353199 Ry Harris-Foulkes estimate = -1556.77453005 Ry estimated scf accuracy < 0.88429247 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-04, avg # of iterations = 5.0 total cpu time spent up to now is 470.4 secs total energy = -1556.84644974 Ry Harris-Foulkes estimate = -1556.96213947 Ry estimated scf accuracy < 0.52951842 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 1.0 negative rho (up, down): 1.389E-04 0.000E+00 total cpu time spent up to now is 514.7 secs total energy = -1556.79244457 Ry Harris-Foulkes estimate = -1556.86939937 Ry estimated scf accuracy < 0.22278985 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 4.2 negative rho (up, down): 4.234E-04 0.000E+00 total cpu time spent up to now is 578.7 secs total energy = -1556.84186597 Ry Harris-Foulkes estimate = -1556.85314471 Ry estimated scf accuracy < 0.07592601 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-05, avg # of iterations = 1.8 negative rho (up, down): 1.037E-03 0.000E+00 total cpu time spent up to now is 625.0 secs total energy = -1556.83622886 Ry Harris-Foulkes estimate = -1556.84668607 Ry estimated scf accuracy < 0.05349262 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-05, avg # of iterations = 2.0 negative rho (up, down): 2.114E-03 0.000E+00 total cpu time spent up to now is 673.8 secs total energy = -1556.83745347 Ry Harris-Foulkes estimate = -1556.84167541 Ry estimated scf accuracy < 0.01894250 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 8.0 negative rho (up, down): 3.845E-03 0.000E+00 total cpu time spent up to now is 740.8 secs total energy = -1556.83887922 Ry Harris-Foulkes estimate = -1556.84013218 Ry estimated scf accuracy < 0.00604592 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-06, avg # of iterations = 6.1 negative rho (up, down): 6.690E-03 0.000E+00 total cpu time spent up to now is 805.9 secs total energy = -1556.83959185 Ry Harris-Foulkes estimate = -1556.83973061 Ry estimated scf accuracy < 0.00179396 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 4.7 negative rho (up, down): 1.904E-02 0.000E+00 total cpu time spent up to now is 870.5 secs total energy = -1556.84024438 Ry Harris-Foulkes estimate = -1556.83994380 Ry estimated scf accuracy < 0.00098341 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-07, avg # of iterations = 5.3 negative rho (up, down): 2.263E-02 0.000E+00 total cpu time spent up to now is 950.9 secs total energy = -1556.84154000 Ry Harris-Foulkes estimate = -1556.84123207 Ry estimated scf accuracy < 0.00063636 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-07, avg # of iterations = 2.0 negative rho (up, down): 1.158E-02 0.000E+00 total cpu time spent up to now is 1002.7 secs total energy = -1556.83973693 Ry Harris-Foulkes estimate = -1556.84160504 Ry estimated scf accuracy < 0.00050804 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-07, avg # of iterations = 3.0 negative rho (up, down): 1.983E-03 0.000E+00 total cpu time spent up to now is 1065.7 secs total energy = -1556.83784819 Ry Harris-Foulkes estimate = -1556.84036360 Ry estimated scf accuracy < 0.00036180 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 3.0 negative rho (up, down): 1.172E-03 0.000E+00 total cpu time spent up to now is 1134.8 secs total energy = -1556.83853035 Ry Harris-Foulkes estimate = -1556.83913521 Ry estimated scf accuracy < 0.00015606 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 3.0 negative rho (up, down): 1.123E-03 0.000E+00 total cpu time spent up to now is 1200.0 secs total energy = -1556.83859189 Ry Harris-Foulkes estimate = -1556.83881371 Ry estimated scf accuracy < 0.00008862 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-08, avg # of iterations = 3.0 negative rho (up, down): 1.200E-03 0.000E+00 total cpu time spent up to now is 1258.0 secs total energy = -1556.83870454 Ry Harris-Foulkes estimate = -1556.83872621 Ry estimated scf accuracy < 0.00006382 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 2.0 negative rho (up, down): 1.235E-03 0.000E+00 total cpu time spent up to now is 1311.8 secs total energy = -1556.83874089 Ry Harris-Foulkes estimate = -1556.83873198 Ry estimated scf accuracy < 0.00007042 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 1.0 negative rho (up, down): 4.460E-04 0.000E+00 total cpu time spent up to now is 1356.8 secs total energy = -1556.83821947 Ry Harris-Foulkes estimate = -1556.83874175 Ry estimated scf accuracy < 0.00006402 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 3.0 negative rho (up, down): 3.202E-05 0.000E+00 total cpu time spent up to now is 1418.9 secs total energy = -1556.83759526 Ry Harris-Foulkes estimate = -1556.83841422 Ry estimated scf accuracy < 0.00007850 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1487.5 secs total energy = -1556.83760903 Ry Harris-Foulkes estimate = -1556.83802267 Ry estimated scf accuracy < 0.00011039 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 3.0 negative rho (up, down): 5.427E-06 0.000E+00 total cpu time spent up to now is 1549.6 secs total energy = -1556.83786551 Ry Harris-Foulkes estimate = -1556.83776333 Ry estimated scf accuracy < 0.00006889 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 3.0 negative rho (up, down): 8.982E-05 0.000E+00 total cpu time spent up to now is 1610.8 secs total energy = -1556.83801594 Ry Harris-Foulkes estimate = -1556.83791632 Ry estimated scf accuracy < 0.00006452 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 3.0 negative rho (up, down): 4.534E-05 0.000E+00 total cpu time spent up to now is 1672.2 secs total energy = -1556.83776021 Ry Harris-Foulkes estimate = -1556.83806104 Ry estimated scf accuracy < 0.00005810 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-08, avg # of iterations = 3.0 negative rho (up, down): 1.467E-04 0.000E+00 total cpu time spent up to now is 1733.0 secs total energy = -1556.83768270 Ry Harris-Foulkes estimate = -1556.83788729 Ry estimated scf accuracy < 0.00005357 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-08, avg # of iterations = 3.0 negative rho (up, down): 1.131E-04 0.000E+00 total cpu time spent up to now is 1793.9 secs total energy = -1556.83786578 Ry Harris-Foulkes estimate = -1556.83777635 Ry estimated scf accuracy < 0.00005106 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-08, avg # of iterations = 3.0 negative rho (up, down): 2.176E-04 0.000E+00 total cpu time spent up to now is 1856.8 secs total energy = -1556.83802241 Ry Harris-Foulkes estimate = -1556.83799849 Ry estimated scf accuracy < 0.00005186 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-08, avg # of iterations = 2.0 negative rho (up, down): 7.149E-05 0.000E+00 total cpu time spent up to now is 1912.9 secs total energy = -1556.83792207 Ry Harris-Foulkes estimate = -1556.83803348 Ry estimated scf accuracy < 0.00004979 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-08, avg # of iterations = 2.0 negative rho (up, down): 3.255E-04 0.000E+00 total cpu time spent up to now is 1969.9 secs total energy = -1556.83659911 Ry Harris-Foulkes estimate = -1556.83796868 Ry estimated scf accuracy < 0.00005127 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-08, avg # of iterations = 3.0 negative rho (up, down): 3.860E-03 0.000E+00 total cpu time spent up to now is 2042.1 secs total energy = -1556.83635836 Ry Harris-Foulkes estimate = -1556.83733139 Ry estimated scf accuracy < 0.00004929 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 3.0 negative rho (up, down): 1.300E-02 0.000E+00 total cpu time spent up to now is 2113.8 secs total energy = -1556.83580027 Ry Harris-Foulkes estimate = -1556.83690868 Ry estimated scf accuracy < 0.00004926 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 3.6 negative rho (up, down): 6.752E-03 0.000E+00 total cpu time spent up to now is 2189.6 secs total energy = -1556.83647632 Ry Harris-Foulkes estimate = -1556.83655386 Ry estimated scf accuracy < 0.00003259 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 3.0 negative rho (up, down): 5.932E-03 0.000E+00 total cpu time spent up to now is 2261.4 secs total energy = -1556.83692678 Ry Harris-Foulkes estimate = -1556.83686046 Ry estimated scf accuracy < 0.00003319 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.0 negative rho (up, down): 6.191E-03 0.000E+00 total cpu time spent up to now is 2318.2 secs total energy = -1556.83694007 Ry Harris-Foulkes estimate = -1556.83694485 Ry estimated scf accuracy < 0.00003377 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 1.8 negative rho (up, down): 7.258E-03 0.000E+00 total cpu time spent up to now is 2365.0 secs total energy = -1556.83693873 Ry Harris-Foulkes estimate = -1556.83694082 Ry estimated scf accuracy < 0.00003342 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.5 negative rho (up, down): 6.587E-03 0.000E+00 total cpu time spent up to now is 2424.2 secs total energy = -1556.83692228 Ry Harris-Foulkes estimate = -1556.83697090 Ry estimated scf accuracy < 0.00003402 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.0 negative rho (up, down): 6.243E-03 0.000E+00 total cpu time spent up to now is 2480.1 secs total energy = -1556.83697955 Ry Harris-Foulkes estimate = -1556.83694438 Ry estimated scf accuracy < 0.00003396 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.0 negative rho (up, down): 7.892E-03 0.000E+00 total cpu time spent up to now is 2533.7 secs total energy = -1556.83686889 Ry Harris-Foulkes estimate = -1556.83698691 Ry estimated scf accuracy < 0.00003430 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.2 negative rho (up, down): 8.457E-03 0.000E+00 total cpu time spent up to now is 2588.8 secs total energy = -1556.83687898 Ry Harris-Foulkes estimate = -1556.83690386 Ry estimated scf accuracy < 0.00003373 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.0 negative rho (up, down): 7.155E-03 0.000E+00 total cpu time spent up to now is 2640.3 secs total energy = -1556.83688779 Ry Harris-Foulkes estimate = -1556.83688221 Ry estimated scf accuracy < 0.00003399 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.1 negative rho (up, down): 6.421E-03 0.000E+00 total cpu time spent up to now is 2698.4 secs total energy = -1556.83701074 Ry Harris-Foulkes estimate = -1556.83690852 Ry estimated scf accuracy < 0.00003577 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 3.0 negative rho (up, down): 5.672E-03 0.000E+00 total cpu time spent up to now is 2762.2 secs total energy = -1556.83713715 Ry Harris-Foulkes estimate = -1556.83708567 Ry estimated scf accuracy < 0.00004027 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 3.0 negative rho (up, down): 6.158E-03 0.000E+00 total cpu time spent up to now is 2827.6 secs total energy = -1556.83730070 Ry Harris-Foulkes estimate = -1556.83723905 Ry estimated scf accuracy < 0.00003321 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.9 negative rho (up, down): 6.559E-03 0.000E+00 total cpu time spent up to now is 2888.4 secs total energy = -1556.83738844 Ry Harris-Foulkes estimate = -1556.83733931 Ry estimated scf accuracy < 0.00003174 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 2.0 negative rho (up, down): 7.440E-03 0.000E+00 total cpu time spent up to now is 2944.6 secs total energy = -1556.83734879 Ry Harris-Foulkes estimate = -1556.83740046 Ry estimated scf accuracy < 0.00003140 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.3 negative rho (up, down): 6.837E-03 0.000E+00 total cpu time spent up to now is 3003.5 secs total energy = -1556.83732123 Ry Harris-Foulkes estimate = -1556.83737550 Ry estimated scf accuracy < 0.00003814 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.0 negative rho (up, down): 6.053E-03 0.000E+00 total cpu time spent up to now is 3059.5 secs total energy = -1556.83736523 Ry Harris-Foulkes estimate = -1556.83733414 Ry estimated scf accuracy < 0.00003448 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.0 negative rho (up, down): 6.915E-03 0.000E+00 total cpu time spent up to now is 3116.2 secs total energy = -1556.83735962 Ry Harris-Foulkes estimate = -1556.83737576 Ry estimated scf accuracy < 0.00003419 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 3.0 negative rho (up, down): 6.885E-03 0.000E+00 total cpu time spent up to now is 3177.9 secs total energy = -1556.83742183 Ry Harris-Foulkes estimate = -1556.83741540 Ry estimated scf accuracy < 0.00003395 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 1.0 negative rho (up, down): 7.091E-03 0.000E+00 total cpu time spent up to now is 3222.3 secs total energy = -1556.83748429 Ry Harris-Foulkes estimate = -1556.83742201 Ry estimated scf accuracy < 0.00003395 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.0 negative rho (up, down): 7.031E-03 0.000E+00 total cpu time spent up to now is 3279.1 secs total energy = -1556.83749081 Ry Harris-Foulkes estimate = -1556.83750006 Ry estimated scf accuracy < 0.00003452 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 1.0 negative rho (up, down): 7.386E-03 0.000E+00 total cpu time spent up to now is 3324.6 secs total energy = -1556.83754949 Ry Harris-Foulkes estimate = -1556.83749122 Ry estimated scf accuracy < 0.00003468 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.0 negative rho (up, down): 7.326E-03 0.000E+00 total cpu time spent up to now is 3381.8 secs total energy = -1556.83755111 Ry Harris-Foulkes estimate = -1556.83756880 Ry estimated scf accuracy < 0.00003518 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 1.8 negative rho (up, down): 6.883E-03 0.000E+00 total cpu time spent up to now is 3428.9 secs total energy = -1556.83752755 Ry Harris-Foulkes estimate = -1556.83755194 Ry estimated scf accuracy < 0.00003554 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 3.0 negative rho (up, down): 6.736E-03 0.000E+00 total cpu time spent up to now is 3490.3 secs total energy = -1556.83746411 Ry Harris-Foulkes estimate = -1556.83756539 Ry estimated scf accuracy < 0.00004334 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 3.0 negative rho (up, down): 5.880E-03 0.000E+00 total cpu time spent up to now is 3551.3 secs total energy = -1556.83729755 Ry Harris-Foulkes estimate = -1556.83749324 Ry estimated scf accuracy < 0.00003780 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 3.0 negative rho (up, down): 6.182E-03 0.000E+00 total cpu time spent up to now is 3613.6 secs total energy = -1556.83720825 Ry Harris-Foulkes estimate = -1556.83735557 Ry estimated scf accuracy < 0.00004013 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 3.0 negative rho (up, down): 5.763E-03 0.000E+00 total cpu time spent up to now is 3679.8 secs total energy = -1556.83724493 Ry Harris-Foulkes estimate = -1556.83730846 Ry estimated scf accuracy < 0.00004396 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.8 negative rho (up, down): 5.768E-03 0.000E+00 total cpu time spent up to now is 3739.6 secs total energy = -1556.83724685 Ry Harris-Foulkes estimate = -1556.83727503 Ry estimated scf accuracy < 0.00003343 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.0 negative rho (up, down): 5.747E-03 0.000E+00 total cpu time spent up to now is 3792.2 secs total energy = -1556.83727538 Ry Harris-Foulkes estimate = -1556.83725064 Ry estimated scf accuracy < 0.00003413 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.0 negative rho (up, down): 6.222E-03 0.000E+00 total cpu time spent up to now is 3844.0 secs total energy = -1556.83734653 Ry Harris-Foulkes estimate = -1556.83727901 Ry estimated scf accuracy < 0.00003319 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 3.0 negative rho (up, down): 5.984E-03 0.000E+00 total cpu time spent up to now is 3911.0 secs total energy = -1556.83754575 Ry Harris-Foulkes estimate = -1556.83756142 Ry estimated scf accuracy < 0.00003392 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.3 negative rho (up, down): 5.906E-03 0.000E+00 total cpu time spent up to now is 3968.0 secs total energy = -1556.83753370 Ry Harris-Foulkes estimate = -1556.83755421 Ry estimated scf accuracy < 0.00003451 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.0 negative rho (up, down): 5.674E-03 0.000E+00 total cpu time spent up to now is 4016.4 secs total energy = -1556.83732758 Ry Harris-Foulkes estimate = -1556.83753485 Ry estimated scf accuracy < 0.00003482 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 3.0 negative rho (up, down): 1.333E-02 0.000E+00 total cpu time spent up to now is 4077.7 secs total energy = -1556.83283228 Ry Harris-Foulkes estimate = -1556.83737922 Ry estimated scf accuracy < 0.00003467 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 4.0 negative rho (up, down): 1.380E-02 0.000E+00 total cpu time spent up to now is 4163.6 secs total energy = -1556.83623511 Ry Harris-Foulkes estimate = -1556.83624201 Ry estimated scf accuracy < 0.00003026 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 2.0 negative rho (up, down): 1.314E-02 0.000E+00 total cpu time spent up to now is 4218.8 secs total energy = -1556.83628835 Ry Harris-Foulkes estimate = -1556.83623951 Ry estimated scf accuracy < 0.00002686 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 2.0 negative rho (up, down): 1.302E-02 0.000E+00 total cpu time spent up to now is 4274.6 secs total energy = -1556.83631430 Ry Harris-Foulkes estimate = -1556.83629867 Ry estimated scf accuracy < 0.00002670 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 2.0 negative rho (up, down): 1.238E-02 0.000E+00 total cpu time spent up to now is 4322.0 secs total energy = -1556.83636045 Ry Harris-Foulkes estimate = -1556.83631510 Ry estimated scf accuracy < 0.00002627 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 2.0 negative rho (up, down): 9.980E-03 0.000E+00 total cpu time spent up to now is 4378.0 secs total energy = -1556.83645498 Ry Harris-Foulkes estimate = -1556.83636881 Ry estimated scf accuracy < 0.00002624 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 3.0 negative rho (up, down): 9.657E-03 0.000E+00 total cpu time spent up to now is 4445.6 secs total energy = -1556.83662184 Ry Harris-Foulkes estimate = -1556.83659768 Ry estimated scf accuracy < 0.00002707 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 2.0 negative rho (up, down): 9.658E-03 0.000E+00 total cpu time spent up to now is 4500.5 secs total energy = -1556.83662450 Ry Harris-Foulkes estimate = -1556.83662468 Ry estimated scf accuracy < 0.00002598 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 1.0 negative rho (up, down): 9.850E-03 0.000E+00 total cpu time spent up to now is 4545.2 secs total energy = -1556.83660421 Ry Harris-Foulkes estimate = -1556.83662451 Ry estimated scf accuracy < 0.00002598 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.0 negative rho (up, down): 1.068E-02 0.000E+00 total cpu time spent up to now is 4593.7 secs total energy = -1556.83654064 Ry Harris-Foulkes estimate = -1556.83660529 Ry estimated scf accuracy < 0.00002617 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.0 negative rho (up, down): 1.141E-02 0.000E+00 total cpu time spent up to now is 4651.6 secs total energy = -1556.83650714 Ry Harris-Foulkes estimate = -1556.83655370 Ry estimated scf accuracy < 0.00002985 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.5 negative rho (up, down): 1.240E-02 0.000E+00 total cpu time spent up to now is 4709.6 secs total energy = -1556.83647769 Ry Harris-Foulkes estimate = -1556.83651727 Ry estimated scf accuracy < 0.00004741 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.3 negative rho (up, down): 1.239E-02 0.000E+00 total cpu time spent up to now is 4767.1 secs total energy = -1556.83649916 Ry Harris-Foulkes estimate = -1556.83649563 Ry estimated scf accuracy < 0.00006409 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 0.000E+00 total cpu time spent up to now is 4812.8 secs total energy = -1556.83639974 Ry Harris-Foulkes estimate = -1556.83649931 Ry estimated scf accuracy < 0.00006206 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 3.0 negative rho (up, down): 1.324E-02 0.000E+00 total cpu time spent up to now is 4874.8 secs total energy = -1556.83636325 Ry Harris-Foulkes estimate = -1556.83642515 Ry estimated scf accuracy < 0.00010803 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 3.0 negative rho (up, down): 1.403E-02 0.000E+00 total cpu time spent up to now is 4935.2 secs total energy = -1556.83627222 Ry Harris-Foulkes estimate = -1556.83638100 Ry estimated scf accuracy < 0.00013576 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 3.0 negative rho (up, down): 8.392E-03 0.000E+00 total cpu time spent up to now is 4997.8 secs total energy = -1556.83607868 Ry Harris-Foulkes estimate = -1556.83630478 Ry estimated scf accuracy < 0.00017400 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 4.0 negative rho (up, down): 8.318E-03 0.000E+00 total cpu time spent up to now is 5079.6 secs total energy = -1556.83675584 Ry Harris-Foulkes estimate = -1556.83673442 Ry estimated scf accuracy < 0.00002785 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.0 negative rho (up, down): 7.898E-03 0.000E+00 total cpu time spent up to now is 5131.7 secs total energy = -1556.83681078 Ry Harris-Foulkes estimate = -1556.83675965 Ry estimated scf accuracy < 0.00002659 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.0 negative rho (up, down): 6.805E-03 0.000E+00 total cpu time spent up to now is 5186.3 secs total energy = -1556.83689923 Ry Harris-Foulkes estimate = -1556.83682099 Ry estimated scf accuracy < 0.00002704 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 3.0 negative rho (up, down): 7.298E-03 0.000E+00 total cpu time spent up to now is 5249.7 secs total energy = -1556.83687509 Ry Harris-Foulkes estimate = -1556.83696772 Ry estimated scf accuracy < 0.00002655 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.0 negative rho (up, down): 7.297E-03 0.000E+00 total cpu time spent up to now is 5306.3 secs total energy = -1556.83689501 Ry Harris-Foulkes estimate = -1556.83689570 Ry estimated scf accuracy < 0.00002622 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 1.1 negative rho (up, down): 7.399E-03 0.000E+00 total cpu time spent up to now is 5351.3 secs total energy = -1556.83688180 Ry Harris-Foulkes estimate = -1556.83689533 Ry estimated scf accuracy < 0.00002587 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 2.0 negative rho (up, down): 7.547E-03 0.000E+00 total cpu time spent up to now is 5400.7 secs total energy = -1556.83686849 Ry Harris-Foulkes estimate = -1556.83688271 Ry estimated scf accuracy < 0.00002588 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 2.0 negative rho (up, down): 7.550E-03 0.000E+00 total cpu time spent up to now is 5449.2 secs total energy = -1556.83687472 Ry Harris-Foulkes estimate = -1556.83686967 Ry estimated scf accuracy < 0.00002592 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 2.0 negative rho (up, down): 7.727E-03 0.000E+00 total cpu time spent up to now is 5497.8 secs total energy = -1556.83685926 Ry Harris-Foulkes estimate = -1556.83687579 Ry estimated scf accuracy < 0.00002604 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 2.0 negative rho (up, down): 6.978E-03 0.000E+00 total cpu time spent up to now is 5549.2 secs total energy = -1556.83693924 Ry Harris-Foulkes estimate = -1556.83686100 Ry estimated scf accuracy < 0.00002614 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 2.2 negative rho (up, down): 6.768E-03 0.000E+00 total cpu time spent up to now is 5607.2 secs total energy = -1556.83701167 Ry Harris-Foulkes estimate = -1556.83697339 Ry estimated scf accuracy < 0.00002695 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 2.0 negative rho (up, down): 6.902E-03 0.000E+00 total cpu time spent up to now is 5663.3 secs total energy = -1556.83698535 Ry Harris-Foulkes estimate = -1556.83701696 Ry estimated scf accuracy < 0.00002680 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 2.0 negative rho (up, down): 1.062E-02 0.000E+00 total cpu time spent up to now is 5717.1 secs total energy = -1556.83613114 Ry Harris-Foulkes estimate = -1556.83698827 Ry estimated scf accuracy < 0.00002702 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 3.0 negative rho (up, down): 1.221E-02 0.000E+00 total cpu time spent up to now is 5789.1 secs total energy = -1556.83647349 Ry Harris-Foulkes estimate = -1556.83658151 Ry estimated scf accuracy < 0.00002503 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 2.6 negative rho (up, down): 8.892E-03 0.000E+00 total cpu time spent up to now is 5848.2 secs total energy = -1556.83626092 Ry Harris-Foulkes estimate = -1556.83650094 Ry estimated scf accuracy < 0.00002328 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 4.0 negative rho (up, down): 1.844E-02 0.000E+00 total cpu time spent up to now is 5927.3 secs total energy = -1556.83595874 Ry Harris-Foulkes estimate = -1556.83702517 Ry estimated scf accuracy < 0.00003001 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 4.0 negative rho (up, down): 1.343E-02 0.000E+00 total cpu time spent up to now is 6013.8 secs total energy = -1556.82885586 Ry Harris-Foulkes estimate = -1556.83791207 Ry estimated scf accuracy < 0.00004374 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 4.0 negative rho (up, down): 3.178E-02 0.000E+00 total cpu time spent up to now is 6105.2 secs total energy = -1556.83204017 Ry Harris-Foulkes estimate = -1556.83626460 Ry estimated scf accuracy < 0.00004731 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Sb2WO6.save init_run : 36.07s CPU 19.85s WALL ( 1 calls) electrons : 8688.75s CPU 6082.26s WALL ( 1 calls) Called by init_run: wfcinit : 33.88s CPU 18.53s WALL ( 1 calls) potinit : 0.35s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 6873.28s CPU 5135.46s WALL ( 100 calls) sum_band : 1729.62s CPU 892.95s WALL ( 100 calls) v_of_rho : 1.45s CPU 0.77s WALL ( 101 calls) v_h : 0.14s CPU 0.07s WALL ( 101 calls) v_xc : 1.31s CPU 0.70s WALL ( 101 calls) newd : 79.50s CPU 49.25s WALL ( 101 calls) mix_rho : 2.06s CPU 1.06s WALL ( 100 calls) Called by c_bands: init_us_2 : 23.87s CPU 12.78s WALL ( 9246 calls) cegterg : 6522.96s CPU 4954.59s WALL ( 4600 calls) Called by sum_band: sum_band:bec : 109.13s CPU 55.41s WALL ( 4600 calls) addusdens : 8.55s CPU 5.55s WALL ( 100 calls) Called by *egterg: h_psi : 4644.44s CPU 3153.40s WALL ( 17073 calls) s_psi : 279.74s CPU 252.51s WALL ( 17073 calls) g_psi : 4.92s CPU 5.09s WALL ( 12427 calls) cdiaghg : 854.97s CPU 855.46s WALL ( 17027 calls) cegterg:over : 250.84s CPU 250.12s WALL ( 12427 calls) cegterg:upda : 180.97s CPU 180.25s WALL ( 12427 calls) cegterg:last : 80.21s CPU 79.54s WALL ( 4691 calls) cdiaghg:chol : 39.65s CPU 41.37s WALL ( 17027 calls) cdiaghg:inve : 31.79s CPU 32.03s WALL ( 17027 calls) cdiaghg:para : 66.37s CPU 67.49s WALL ( 34054 calls) Called by h_psi: h_psi:vloc : 3833.15s CPU 2492.05s WALL ( 17073 calls) h_psi:vnl : 796.57s CPU 649.53s WALL ( 17073 calls) add_vuspsi : 406.86s CPU 337.05s WALL ( 17073 calls) General routines calbec : 670.05s CPU 455.30s WALL ( 21673 calls) fft : 4.88s CPU 2.60s WALL ( 3123 calls) ffts : 1.66s CPU 0.97s WALL ( 804 calls) fftw : 4940.01s CPU 3039.20s WALL (10305320 calls) interpolate : 3.01s CPU 1.65s WALL ( 804 calls) davcio : 0.05s CPU 1.80s WALL ( 64 calls) Parallel routines fft_scatter : 2719.24s CPU 1847.56s WALL (10309247 calls) PWSCF : 2h25m CPU 1h41m WALL This run was terminated on: 22:23:23 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. 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