Program PWSCF v.5.4.0 starts on 20Mar2017 at 18:18: 2 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 53 53 14 2152 2107 303 Max 54 54 15 2157 2123 309 Sum 3877 3821 1057 155097 152185 21999 bravais-lattice index = 14 lattice parameter (alat) = 14.5384 a.u. unit-cell volume = 1574.8180 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 152.00 number of Kohn-Sham states= 182 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)= 14.538418 celldm(2)= 0.709790 celldm(3)= 0.722021 celldm(4)= 0.002339 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 0.709790 0.000000 ) a(3) = ( 0.000000 0.001689 0.722019 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.408867 -0.003295 ) b(3) = ( 0.000000 0.000000 1.385004 ) 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 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 PseudoPot. # 4 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 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 0.3462510), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.6925021), wk = 0.0208333 k( 4) = ( 0.0000000 0.3522167 -0.0008237), wk = 0.0416667 k( 5) = ( 0.0000000 0.3522167 0.3454273), wk = 0.0416667 k( 6) = ( 0.0000000 0.3522167 -0.6933258), wk = 0.0416667 k( 7) = ( 0.0000000 0.3522167 -0.3470748), wk = 0.0416667 k( 8) = ( 0.0000000 -0.7044335 0.0016475), wk = 0.0208333 k( 9) = ( 0.0000000 -0.7044335 0.3478985), wk = 0.0416667 k( 10) = ( 0.0000000 -0.7044335 -0.6908546), wk = 0.0208333 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 -0.0000000 0.3462510), wk = 0.0833333 k( 13) = ( 0.3333333 -0.0000000 -0.6925021), wk = 0.0416667 k( 14) = ( 0.3333333 0.3522167 -0.0008237), wk = 0.0833333 k( 15) = ( 0.3333333 0.3522167 0.3454273), wk = 0.0833333 k( 16) = ( 0.3333333 0.3522167 -0.6933258), wk = 0.0833333 k( 17) = ( 0.3333333 0.3522167 -0.3470748), wk = 0.0833333 k( 18) = ( 0.3333333 -0.7044335 0.0016475), wk = 0.0416667 k( 19) = ( 0.3333333 -0.7044335 0.3478985), wk = 0.0833333 k( 20) = ( 0.3333333 -0.7044335 -0.6908546), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0416667 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0833333 k( 13) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0416667 k( 14) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0833333 k( 15) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 16) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0833333 k( 17) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0833333 k( 18) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0416667 k( 19) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0833333 k( 20) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0416667 Dense grid: 155097 G-vectors FFT dimensions: ( 90, 60, 64) Smooth grid: 152185 G-vectors FFT dimensions: ( 90, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.49 Mb ( 536, 182) NL pseudopotentials 1.80 Mb ( 268, 440) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 2153) G-vector shells 0.02 Mb ( 2058) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.95 Mb ( 536, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 2.44 Mb ( 440, 2, 182) Arrays for rho mixing 0.66 Mb ( 5400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 151.97836, renormalised to 152.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 14.9 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.7 total cpu time spent up to now is 59.9 secs total energy = -1133.66210570 Ry Harris-Foulkes estimate = -1141.27775997 Ry estimated scf accuracy < 9.48015308 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-03, avg # of iterations = 5.3 total cpu time spent up to now is 110.1 secs total energy = -1130.86537061 Ry Harris-Foulkes estimate = -1155.50917686 Ry estimated scf accuracy < 85.60078809 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-03, avg # of iterations = 4.9 total cpu time spent up to now is 150.2 secs total energy = -1138.53547946 Ry Harris-Foulkes estimate = -1140.83756572 Ry estimated scf accuracy < 8.58257271 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-03, avg # of iterations = 2.1 total cpu time spent up to now is 176.1 secs total energy = -1139.62037128 Ry Harris-Foulkes estimate = -1139.62591668 Ry estimated scf accuracy < 0.56962602 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 6.7 total cpu time spent up to now is 232.1 secs total energy = -1139.95490879 Ry Harris-Foulkes estimate = -1139.97368325 Ry estimated scf accuracy < 0.35038931 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 3.7 negative rho (up, down): 4.697E-06 0.000E+00 total cpu time spent up to now is 261.3 secs total energy = -1140.03497506 Ry Harris-Foulkes estimate = -1140.03114956 Ry estimated scf accuracy < 0.89405530 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 2.9 negative rho (up, down): 2.303E-03 0.000E+00 total cpu time spent up to now is 289.1 secs total energy = -1140.15023977 Ry Harris-Foulkes estimate = -1140.05530968 Ry estimated scf accuracy < 0.90882892 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 4.0 negative rho (up, down): 9.956E-02 0.000E+00 total cpu time spent up to now is 318.1 secs total energy = -1140.85599011 Ry Harris-Foulkes estimate = -1140.18688503 Ry estimated scf accuracy < 1.39053666 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 5.4 negative rho (up, down): 6.095E-02 0.000E+00 total cpu time spent up to now is 370.6 secs total energy = -1141.63507238 Ry Harris-Foulkes estimate = -1141.62169424 Ry estimated scf accuracy < 8.61405246 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 5.8 negative rho (up, down): 1.522E-02 0.000E+00 total cpu time spent up to now is 404.4 secs total energy = -1142.04399196 Ry Harris-Foulkes estimate = -1141.65719001 Ry estimated scf accuracy < 8.83381006 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 9.2 negative rho (up, down): 1.379E-02 0.000E+00 total cpu time spent up to now is 450.8 secs total energy = -1141.70918748 Ry Harris-Foulkes estimate = -1142.12073385 Ry estimated scf accuracy < 12.85028532 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 1.1 total cpu time spent up to now is 474.8 secs total energy = -1139.85671187 Ry Harris-Foulkes estimate = -1141.72940402 Ry estimated scf accuracy < 10.56463423 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 6.0 negative rho (up, down): 3.127E-02 0.000E+00 total cpu time spent up to now is 532.1 secs total energy = -1139.34377355 Ry Harris-Foulkes estimate = -1140.43964330 Ry estimated scf accuracy < 2.42818377 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 5.0 negative rho (up, down): 4.933E-02 0.000E+00 total cpu time spent up to now is 576.3 secs total energy = -1139.89974254 Ry Harris-Foulkes estimate = -1140.10388938 Ry estimated scf accuracy < 0.91341993 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 3.1 negative rho (up, down): 2.704E-01 0.000E+00 total cpu time spent up to now is 601.7 secs total energy = -1140.03404468 Ry Harris-Foulkes estimate = -1140.03463499 Ry estimated scf accuracy < 0.49671122 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 4.9 negative rho (up, down): 8.181E-02 0.000E+00 total cpu time spent up to now is 649.9 secs total energy = -1129.55743377 Ry Harris-Foulkes estimate = -1143.69656770 Ry estimated scf accuracy < 317.18893376 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.31E-04, avg # of iterations = 15.4 negative rho (up, down): 5.881E-02 0.000E+00 total cpu time spent up to now is 716.6 secs total energy = -1139.95690050 Ry Harris-Foulkes estimate = -1140.02340372 Ry estimated scf accuracy < 0.47985885 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 2.9 negative rho (up, down): 1.016E-01 0.000E+00 total cpu time spent up to now is 743.6 secs total energy = -1140.01342007 Ry Harris-Foulkes estimate = -1140.00109930 Ry estimated scf accuracy < 0.28266048 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 3.4 negative rho (up, down): 1.275E-01 0.000E+00 total cpu time spent up to now is 775.9 secs total energy = -1140.13678054 Ry Harris-Foulkes estimate = -1140.07395484 Ry estimated scf accuracy < 0.39586843 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 3.4 negative rho (up, down): 1.394E-01 0.000E+00 total cpu time spent up to now is 805.8 secs total energy = -1139.88954408 Ry Harris-Foulkes estimate = -1140.16675837 Ry estimated scf accuracy < 0.88623747 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 4.2 negative rho (up, down): 4.420E-02 0.000E+00 total cpu time spent up to now is 846.4 secs total energy = -1139.61116894 Ry Harris-Foulkes estimate = -1140.17737903 Ry estimated scf accuracy < 1.19345297 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 5.5 negative rho (up, down): 6.503E-02 0.000E+00 total cpu time spent up to now is 893.1 secs total energy = -1139.96311689 Ry Harris-Foulkes estimate = -1139.95235065 Ry estimated scf accuracy < 0.04854646 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 3.5 negative rho (up, down): 6.930E-02 0.000E+00 total cpu time spent up to now is 925.0 secs total energy = -1139.96612087 Ry Harris-Foulkes estimate = -1139.97306201 Ry estimated scf accuracy < 0.08138425 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 2.4 negative rho (up, down): 6.064E-02 0.000E+00 total cpu time spent up to now is 953.6 secs total energy = -1139.96318412 Ry Harris-Foulkes estimate = -1139.97117758 Ry estimated scf accuracy < 0.07615651 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 2.0 negative rho (up, down): 5.516E-02 0.000E+00 total cpu time spent up to now is 979.6 secs total energy = -1139.95582969 Ry Harris-Foulkes estimate = -1139.96537849 Ry estimated scf accuracy < 0.06960244 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 2.5 negative rho (up, down): 5.092E-02 0.000E+00 total cpu time spent up to now is 1007.3 secs total energy = -1139.95279846 Ry Harris-Foulkes estimate = -1139.96036708 Ry estimated scf accuracy < 0.05432055 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 2.0 negative rho (up, down): 5.801E-02 0.000E+00 total cpu time spent up to now is 1032.3 secs total energy = -1139.96165128 Ry Harris-Foulkes estimate = -1139.95368575 Ry estimated scf accuracy < 0.04484174 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 2.0 negative rho (up, down): 7.202E-02 0.000E+00 total cpu time spent up to now is 1058.3 secs total energy = -1139.96276297 Ry Harris-Foulkes estimate = -1139.96249836 Ry estimated scf accuracy < 0.05624578 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 2.9 negative rho (up, down): 1.477E-01 0.000E+00 total cpu time spent up to now is 1087.9 secs total energy = -1140.00916911 Ry Harris-Foulkes estimate = -1139.96964469 Ry estimated scf accuracy < 0.07180928 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.2 negative rho (up, down): 1.264E-01 0.000E+00 total cpu time spent up to now is 1135.2 secs total energy = -1139.68963155 Ry Harris-Foulkes estimate = -1140.10960197 Ry estimated scf accuracy < 0.71952567 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.5 negative rho (up, down): 6.369E-02 0.000E+00 total cpu time spent up to now is 1183.9 secs total energy = -1139.84369180 Ry Harris-Foulkes estimate = -1140.05140050 Ry estimated scf accuracy < 0.37568949 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.2 negative rho (up, down): 6.469E-02 0.000E+00 total cpu time spent up to now is 1227.9 secs total energy = -1139.96013960 Ry Harris-Foulkes estimate = -1139.96844705 Ry estimated scf accuracy < 0.07223596 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 2.0 negative rho (up, down): 6.326E-02 0.000E+00 total cpu time spent up to now is 1254.6 secs total energy = -1139.96367961 Ry Harris-Foulkes estimate = -1139.96231345 Ry estimated scf accuracy < 0.06179236 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 1.0 negative rho (up, down): 6.008E-02 0.000E+00 total cpu time spent up to now is 1278.3 secs total energy = -1139.96337089 Ry Harris-Foulkes estimate = -1139.96410818 Ry estimated scf accuracy < 0.06420108 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 1.5 negative rho (up, down): 6.320E-02 0.000E+00 total cpu time spent up to now is 1302.8 secs total energy = -1139.96689941 Ry Harris-Foulkes estimate = -1139.96413438 Ry estimated scf accuracy < 0.06340071 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 2.0 negative rho (up, down): 8.002E-02 0.000E+00 total cpu time spent up to now is 1329.5 secs total energy = -1139.97833583 Ry Harris-Foulkes estimate = -1139.96978134 Ry estimated scf accuracy < 0.07185806 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.0 negative rho (up, down): 8.232E-02 0.000E+00 total cpu time spent up to now is 1358.4 secs total energy = -1139.94922481 Ry Harris-Foulkes estimate = -1139.98384952 Ry estimated scf accuracy < 0.10302532 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.0 negative rho (up, down): 7.991E-02 0.000E+00 total cpu time spent up to now is 1393.3 secs total energy = -1139.94518888 Ry Harris-Foulkes estimate = -1139.97203634 Ry estimated scf accuracy < 0.10037364 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.0 negative rho (up, down): 2.119E-01 0.000E+00 total cpu time spent up to now is 1425.8 secs total energy = -1140.02248168 Ry Harris-Foulkes estimate = -1139.96512126 Ry estimated scf accuracy < 0.06609182 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 6.9 negative rho (up, down): 1.326E-01 0.000E+00 total cpu time spent up to now is 1478.1 secs total energy = -1138.86005208 Ry Harris-Foulkes estimate = -1140.36966218 Ry estimated scf accuracy < 5.56957135 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.4 negative rho (up, down): 7.902E-02 0.000E+00 total cpu time spent up to now is 1526.8 secs total energy = -1139.89678027 Ry Harris-Foulkes estimate = -1140.00374094 Ry estimated scf accuracy < 0.18191829 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.8 negative rho (up, down): 8.647E-02 0.000E+00 total cpu time spent up to now is 1570.0 secs total energy = -1139.96393889 Ry Harris-Foulkes estimate = -1139.96185264 Ry estimated scf accuracy < 0.05972231 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.0 negative rho (up, down): 9.159E-02 0.000E+00 total cpu time spent up to now is 1600.3 secs total energy = -1139.97389478 Ry Harris-Foulkes estimate = -1139.97150104 Ry estimated scf accuracy < 0.07975533 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.0 negative rho (up, down): 8.884E-02 0.000E+00 total cpu time spent up to now is 1632.1 secs total energy = -1139.98583698 Ry Harris-Foulkes estimate = -1139.98382825 Ry estimated scf accuracy < 0.10286056 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 1.9 negative rho (up, down): 8.657E-02 0.000E+00 total cpu time spent up to now is 1657.5 secs total energy = -1139.97534106 Ry Harris-Foulkes estimate = -1139.98755333 Ry estimated scf accuracy < 0.11673748 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 2.1 negative rho (up, down): 1.051E-01 0.000E+00 total cpu time spent up to now is 1685.1 secs total energy = -1139.98755055 Ry Harris-Foulkes estimate = -1139.98002036 Ry estimated scf accuracy < 0.09338570 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.7 negative rho (up, down): 7.590E-02 0.000E+00 total cpu time spent up to now is 1722.5 secs total energy = -1139.89543930 Ry Harris-Foulkes estimate = -1140.02377344 Ry estimated scf accuracy < 0.22184896 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.0 negative rho (up, down): 1.265E-01 0.000E+00 total cpu time spent up to now is 1761.9 secs total energy = -1139.96135407 Ry Harris-Foulkes estimate = -1139.96303780 Ry estimated scf accuracy < 0.06737577 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.6 negative rho (up, down): 2.543E-01 0.000E+00 total cpu time spent up to now is 1799.9 secs total energy = -1140.02902604 Ry Harris-Foulkes estimate = -1140.01131512 Ry estimated scf accuracy < 0.19287094 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.2 negative rho (up, down): 1.216E-01 0.000E+00 total cpu time spent up to now is 1851.9 secs total energy = -1136.97888337 Ry Harris-Foulkes estimate = -1140.78196484 Ry estimated scf accuracy < 29.28103828 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 2.95E-05, avg # of iterations = 12.5 negative rho (up, down): 1.368E-01 0.000E+00 total cpu time spent up to now is 1916.3 secs total energy = -1139.98425045 Ry Harris-Foulkes estimate = -1139.97347108 Ry estimated scf accuracy < 0.10830279 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.95E-05, avg # of iterations = 5.1 negative rho (up, down): 1.284E-01 0.000E+00 total cpu time spent up to now is 1949.5 secs total energy = -1139.98199516 Ry Harris-Foulkes estimate = -1139.98995871 Ry estimated scf accuracy < 0.13430099 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 2.4 negative rho (up, down): 1.657E-01 0.000E+00 total cpu time spent up to now is 1975.4 secs total energy = -1140.00386611 Ry Harris-Foulkes estimate = -1139.98376911 Ry estimated scf accuracy < 0.12140360 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.5 negative rho (up, down): 1.178E-01 0.000E+00 total cpu time spent up to now is 2022.4 secs total energy = -1139.89638856 Ry Harris-Foulkes estimate = -1140.06517326 Ry estimated scf accuracy < 0.47641096 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.0 negative rho (up, down): 1.086E-01 0.000E+00 total cpu time spent up to now is 2064.2 secs total energy = -1139.96627249 Ry Harris-Foulkes estimate = -1139.98016015 Ry estimated scf accuracy < 0.11211350 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.0 negative rho (up, down): 1.196E-01 0.000E+00 total cpu time spent up to now is 2093.1 secs total energy = -1139.96595070 Ry Harris-Foulkes estimate = -1139.97335767 Ry estimated scf accuracy < 0.10348113 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.9 negative rho (up, down): 1.015E-01 0.000E+00 total cpu time spent up to now is 2132.7 secs total energy = -1139.93669701 Ry Harris-Foulkes estimate = -1140.03020369 Ry estimated scf accuracy < 0.25302561 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.0 negative rho (up, down): 1.380E-01 0.000E+00 total cpu time spent up to now is 2170.8 secs total energy = -1139.94981834 Ry Harris-Foulkes estimate = -1139.98233121 Ry estimated scf accuracy < 0.14553580 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.6 negative rho (up, down): 1.815E-01 0.000E+00 total cpu time spent up to now is 2209.9 secs total energy = -1139.90023498 Ry Harris-Foulkes estimate = -1140.00764796 Ry estimated scf accuracy < 0.18419091 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.3 negative rho (up, down): 1.618E-01 0.000E+00 total cpu time spent up to now is 2256.2 secs total energy = -1139.82419596 Ry Harris-Foulkes estimate = -1140.06642804 Ry estimated scf accuracy < 0.50003884 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.1 negative rho (up, down): 2.212E-01 0.000E+00 total cpu time spent up to now is 2301.0 secs total energy = -1140.07587320 Ry Harris-Foulkes estimate = -1140.02089897 Ry estimated scf accuracy < 0.27889493 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.2 negative rho (up, down): 1.173E-01 0.000E+00 total cpu time spent up to now is 2340.7 secs total energy = -1139.70693667 Ry Harris-Foulkes estimate = -1140.13566026 Ry estimated scf accuracy < 1.26704199 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.4 negative rho (up, down): 1.866E-01 0.000E+00 total cpu time spent up to now is 2387.2 secs total energy = -1139.96335011 Ry Harris-Foulkes estimate = -1139.96775786 Ry estimated scf accuracy < 0.08370804 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.7 negative rho (up, down): 1.150E-01 0.000E+00 total cpu time spent up to now is 2433.5 secs total energy = -1139.76101955 Ry Harris-Foulkes estimate = -1140.10655395 Ry estimated scf accuracy < 0.81771886 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.3 negative rho (up, down): 1.296E-01 0.000E+00 total cpu time spent up to now is 2480.8 secs total energy = -1139.98087107 Ry Harris-Foulkes estimate = -1139.97761261 Ry estimated scf accuracy < 0.10510552 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.5 negative rho (up, down): 1.928E-01 0.000E+00 total cpu time spent up to now is 2514.6 secs total energy = -1140.01993235 Ry Harris-Foulkes estimate = -1139.99890484 Ry estimated scf accuracy < 0.17733730 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.5 negative rho (up, down): 1.293E-01 0.000E+00 total cpu time spent up to now is 2567.2 secs total energy = -1139.43860219 Ry Harris-Foulkes estimate = -1140.25885228 Ry estimated scf accuracy < 2.75134508 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.3 negative rho (up, down): 1.700E-01 0.000E+00 total cpu time spent up to now is 2622.1 secs total energy = -1139.99275077 Ry Harris-Foulkes estimate = -1139.98903493 Ry estimated scf accuracy < 0.16386048 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.0 negative rho (up, down): 1.723E-01 0.000E+00 total cpu time spent up to now is 2665.0 secs total energy = -1139.83639201 Ry Harris-Foulkes estimate = -1140.06595208 Ry estimated scf accuracy < 0.47198354 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.0 negative rho (up, down): 1.321E-01 0.000E+00 total cpu time spent up to now is 2710.5 secs total energy = -1139.90143431 Ry Harris-Foulkes estimate = -1140.02909595 Ry estimated scf accuracy < 0.28745810 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.0 negative rho (up, down): 1.907E-01 0.000E+00 total cpu time spent up to now is 2752.4 secs total energy = -1139.98756274 Ry Harris-Foulkes estimate = -1139.98305823 Ry estimated scf accuracy < 0.13357674 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.1 negative rho (up, down): 1.504E-01 0.000E+00 total cpu time spent up to now is 2793.3 secs total energy = -1139.92763539 Ry Harris-Foulkes estimate = -1140.03764542 Ry estimated scf accuracy < 0.36990134 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.0 negative rho (up, down): 2.021E-01 0.000E+00 total cpu time spent up to now is 2835.1 secs total energy = -1139.98413581 Ry Harris-Foulkes estimate = -1140.00399432 Ry estimated scf accuracy < 0.19664906 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.8 negative rho (up, down): 1.566E-01 0.000E+00 total cpu time spent up to now is 2884.5 secs total energy = -1139.67570204 Ry Harris-Foulkes estimate = -1140.16629813 Ry estimated scf accuracy < 1.51534194 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.7 negative rho (up, down): 1.490E-01 0.000E+00 total cpu time spent up to now is 2935.6 secs total energy = -1139.98937183 Ry Harris-Foulkes estimate = -1140.01977069 Ry estimated scf accuracy < 0.25779490 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.8 negative rho (up, down): 2.192E-01 0.000E+00 total cpu time spent up to now is 2967.8 secs total energy = -1140.02387506 Ry Harris-Foulkes estimate = -1140.00314105 Ry estimated scf accuracy < 0.19991884 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.9 negative rho (up, down): 2.113E-01 0.000E+00 total cpu time spent up to now is 3024.1 secs total energy = -1138.95587179 Ry Harris-Foulkes estimate = -1140.44249468 Ry estimated scf accuracy < 8.06216857 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.3 negative rho (up, down): 3.370E-01 0.000E+00 total cpu time spent up to now is 3076.6 secs total energy = -1140.32143928 Ry Harris-Foulkes estimate = -1140.11971873 Ry estimated scf accuracy < 1.00612506 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.3 negative rho (up, down): 2.580E-01 0.000E+00 total cpu time spent up to now is 3131.5 secs total energy = -1130.09596338 Ry Harris-Foulkes estimate = -1143.72592043 Ry estimated scf accuracy < 327.24423875 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.95E-05, avg # of iterations = 14.1 negative rho (up, down): 2.352E-01 0.000E+00 total cpu time spent up to now is 3196.0 secs total energy = -1139.55280873 Ry Harris-Foulkes estimate = -1140.20489102 Ry estimated scf accuracy < 3.80500243 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.95E-05, avg # of iterations = 6.7 negative rho (up, down): 3.051E-01 0.000E+00 total cpu time spent up to now is 3243.2 secs total energy = -1140.20647245 Ry Harris-Foulkes estimate = -1140.10179090 Ry estimated scf accuracy < 0.94426682 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.9 negative rho (up, down): 1.988E-01 0.000E+00 total cpu time spent up to now is 3289.8 secs total energy = -1138.56886644 Ry Harris-Foulkes estimate = -1140.49004453 Ry estimated scf accuracy < 13.98651724 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.95E-05, avg # of iterations = 10.8 negative rho (up, down): 2.636E-01 0.000E+00 total cpu time spent up to now is 3342.1 secs total energy = -1140.03509504 Ry Harris-Foulkes estimate = -1140.02718758 Ry estimated scf accuracy < 0.29202045 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 7.5 negative rho (up, down): 1.958E-01 0.000E+00 total cpu time spent up to now is 3395.4 secs total energy = -1139.58053527 Ry Harris-Foulkes estimate = -1140.24531458 Ry estimated scf accuracy < 2.97464191 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.8 negative rho (up, down): 2.147E-01 0.000E+00 total cpu time spent up to now is 3443.5 secs total energy = -1140.02835402 Ry Harris-Foulkes estimate = -1140.02659291 Ry estimated scf accuracy < 0.26920172 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.1 negative rho (up, down): 3.156E-01 0.000E+00 total cpu time spent up to now is 3467.8 secs total energy = -1140.14232722 Ry Harris-Foulkes estimate = -1140.03710214 Ry estimated scf accuracy < 0.30504091 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.1 negative rho (up, down): 2.317E-01 0.000E+00 total cpu time spent up to now is 3515.5 secs total energy = -1131.26071054 Ry Harris-Foulkes estimate = -1142.90051467 Ry estimated scf accuracy < 282.71238944 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 11.5 negative rho (up, down): 3.414E-01 0.000E+00 total cpu time spent up to now is 3582.8 secs total energy = -1140.25538948 Ry Harris-Foulkes estimate = -1140.02817207 Ry estimated scf accuracy < 0.67928916 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.5 negative rho (up, down): 3.044E-01 0.000E+00 total cpu time spent up to now is 3630.0 secs total energy = -1132.57156419 Ry Harris-Foulkes estimate = -1142.71464198 Ry estimated scf accuracy < 279.33653787 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 9.5 negative rho (up, down): 2.322E-01 0.000E+00 total cpu time spent up to now is 3684.8 secs total energy = -1138.84699760 Ry Harris-Foulkes estimate = -1140.52771898 Ry estimated scf accuracy < 17.59500933 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.95E-05, avg # of iterations = 12.6 negative rho (up, down): 3.033E-01 0.000E+00 total cpu time spent up to now is 3751.7 secs total energy = -1140.08861070 Ry Harris-Foulkes estimate = -1140.06404001 Ry estimated scf accuracy < 0.60569021 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 7.2 negative rho (up, down): 2.341E-01 0.000E+00 total cpu time spent up to now is 3812.4 secs total energy = -1139.77828271 Ry Harris-Foulkes estimate = -1140.24655783 Ry estimated scf accuracy < 3.37441081 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 6.5 negative rho (up, down): 3.375E-01 0.000E+00 total cpu time spent up to now is 3870.8 secs total energy = -1140.16122034 Ry Harris-Foulkes estimate = -1140.08790724 Ry estimated scf accuracy < 0.63318848 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 5.2 negative rho (up, down): 2.500E-01 0.000E+00 total cpu time spent up to now is 3924.2 secs total energy = -1136.90354946 Ry Harris-Foulkes estimate = -1141.16267102 Ry estimated scf accuracy < 73.17837404 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 9.1 negative rho (up, down): 2.745E-01 0.000E+00 total cpu time spent up to now is 3992.6 secs total energy = -1140.18674492 Ry Harris-Foulkes estimate = -1140.10414205 Ry estimated scf accuracy < 0.92019369 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.95E-05, avg # of iterations = 5.8 negative rho (up, down): 2.273E-01 0.000E+00 total cpu time spent up to now is 4034.1 secs total energy = -1140.18173626 Ry Harris-Foulkes estimate = -1140.20624770 Ry estimated scf accuracy < 1.94168359 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.3 negative rho (up, down): 1.928E-01 0.000E+00 total cpu time spent up to now is 4075.4 secs total energy = -1140.10342424 Ry Harris-Foulkes estimate = -1140.23682934 Ry estimated scf accuracy < 2.19504458 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.2 negative rho (up, down): 2.105E-01 0.000E+00 total cpu time spent up to now is 4115.6 secs total energy = -1140.18337857 Ry Harris-Foulkes estimate = -1140.13898904 Ry estimated scf accuracy < 1.00466589 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.0 negative rho (up, down): 1.783E-01 0.000E+00 total cpu time spent up to now is 4155.1 secs total energy = -1139.89737683 Ry Harris-Foulkes estimate = -1140.21953291 Ry estimated scf accuracy < 1.98456848 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.2 negative rho (up, down): 2.089E-01 0.000E+00 total cpu time spent up to now is 4200.6 secs total energy = -1140.16706342 Ry Harris-Foulkes estimate = -1140.06605749 Ry estimated scf accuracy < 0.45402837 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Ca2MnSbO6.save init_run : 18.07s CPU 11.53s WALL ( 1 calls) electrons : 5388.73s CPU 4185.88s WALL ( 1 calls) Called by init_run: wfcinit : 15.63s CPU 10.12s WALL ( 1 calls) potinit : 0.43s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 4433.16s CPU 3687.87s WALL ( 100 calls) sum_band : 895.19s CPU 466.34s WALL ( 100 calls) v_of_rho : 4.46s CPU 2.35s WALL ( 101 calls) v_h : 1.14s CPU 0.60s WALL ( 101 calls) v_xc : 3.32s CPU 1.74s WALL ( 101 calls) newd : 50.41s CPU 26.19s WALL ( 101 calls) mix_rho : 3.87s CPU 2.02s WALL ( 100 calls) Called by c_bands: init_us_2 : 9.36s CPU 5.07s WALL ( 4020 calls) cegterg : 4317.22s CPU 3627.41s WALL ( 2000 calls) Called by sum_band: sum_band:bec : 62.50s CPU 31.68s WALL ( 2000 calls) addusdens : 13.57s CPU 8.80s WALL ( 100 calls) Called by *egterg: h_psi : 2614.74s CPU 1941.32s WALL ( 11810 calls) s_psi : 148.70s CPU 145.83s WALL ( 11810 calls) g_psi : 2.57s CPU 2.63s WALL ( 9790 calls) cdiaghg : 1098.10s CPU 1102.33s WALL ( 11790 calls) cegterg:over : 175.30s CPU 174.62s WALL ( 9790 calls) cegterg:upda : 126.70s CPU 126.54s WALL ( 9790 calls) cegterg:last : 54.12s CPU 54.09s WALL ( 2314 calls) cdiaghg:chol : 43.12s CPU 44.35s WALL ( 11790 calls) cdiaghg:inve : 38.27s CPU 38.27s WALL ( 11790 calls) cdiaghg:para : 79.09s CPU 80.43s WALL ( 23580 calls) Called by h_psi: h_psi:vloc : 2275.16s CPU 1627.92s WALL ( 11810 calls) h_psi:vnl : 332.13s CPU 307.76s WALL ( 11810 calls) add_vuspsi : 154.88s CPU 146.20s WALL ( 11810 calls) General routines calbec : 302.54s CPU 225.33s WALL ( 13810 calls) fft : 10.58s CPU 5.68s WALL ( 3123 calls) ffts : 1.46s CPU 0.76s WALL ( 804 calls) fftw : 2881.44s CPU 1931.17s WALL ( 5228120 calls) interpolate : 2.72s CPU 1.46s WALL ( 804 calls) davcio : 0.03s CPU 0.33s WALL ( 38 calls) Parallel routines fft_scatter : 1855.52s CPU 1357.70s WALL ( 5232047 calls) PWSCF : 1h30m CPU 1h10m WALL This run was terminated on: 19:28: 5 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=