Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53:15 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 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 30 17 5 1825 816 127 Max 31 18 6 1832 837 132 Sum 2171 1281 379 131707 59583 9341 bravais-lattice index = 14 lattice parameter (alat) = 9.3352 a.u. unit-cell volume = 1682.5866 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 9.335246 celldm(2)= 1.129960 celldm(3)= 2.075911 celldm(4)= 0.471782 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.129960 0.000000 ) a(3) = ( 0.000000 0.979376 1.830363 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.884987 -0.473532 ) b(3) = ( 0.000000 0.000000 0.546340 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 2 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 K 9.00 39.09830 K( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.4896882 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9151814 ) 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 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4896882 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9151814 ) 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= 30 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 0.1821133), wk = 0.0222222 k( 3) = ( 0.0000000 0.1474979 -0.0789220), wk = 0.0222222 k( 4) = ( 0.0000000 0.1474979 0.1031912), wk = 0.0222222 k( 5) = ( 0.0000000 0.1474979 -0.2610353), wk = 0.0222222 k( 6) = ( 0.0000000 0.2949958 -0.1578441), wk = 0.0222222 k( 7) = ( 0.0000000 0.2949958 0.0242692), wk = 0.0222222 k( 8) = ( 0.0000000 0.2949958 -0.3399573), wk = 0.0222222 k( 9) = ( 0.0000000 -0.4424937 0.2367661), wk = 0.0111111 k( 10) = ( 0.0000000 -0.4424937 0.4188794), wk = 0.0222222 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0222222 k( 12) = ( 0.2000000 -0.0000000 0.1821133), wk = 0.0444444 k( 13) = ( 0.2000000 0.1474979 -0.0789220), wk = 0.0444444 k( 14) = ( 0.2000000 0.1474979 0.1031912), wk = 0.0444444 k( 15) = ( 0.2000000 0.1474979 -0.2610353), wk = 0.0444444 k( 16) = ( 0.2000000 0.2949958 -0.1578441), wk = 0.0444444 k( 17) = ( 0.2000000 0.2949958 0.0242692), wk = 0.0444444 k( 18) = ( 0.2000000 0.2949958 -0.3399573), wk = 0.0444444 k( 19) = ( 0.2000000 -0.4424937 0.2367661), wk = 0.0222222 k( 20) = ( 0.2000000 -0.4424937 0.4188794), wk = 0.0444444 k( 21) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0222222 k( 22) = ( 0.4000000 -0.0000000 0.1821133), wk = 0.0444444 k( 23) = ( 0.4000000 0.1474979 -0.0789220), wk = 0.0444444 k( 24) = ( 0.4000000 0.1474979 0.1031912), wk = 0.0444444 k( 25) = ( 0.4000000 0.1474979 -0.2610353), wk = 0.0444444 k( 26) = ( 0.4000000 0.2949958 -0.1578441), wk = 0.0444444 k( 27) = ( 0.4000000 0.2949958 0.0242692), wk = 0.0444444 k( 28) = ( 0.4000000 0.2949958 -0.3399573), wk = 0.0444444 k( 29) = ( 0.4000000 -0.4424937 0.2367661), wk = 0.0222222 k( 30) = ( 0.4000000 -0.4424937 0.4188794), wk = 0.0444444 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 0.1666667 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0222222 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0222222 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0222222 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0222222 k( 12) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.2000000 0.1666667 -0.0000000), wk = 0.0444444 k( 14) = ( 0.2000000 0.1666667 0.3333333), wk = 0.0444444 k( 15) = ( 0.2000000 0.1666667 -0.3333333), wk = 0.0444444 k( 16) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0444444 k( 17) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 18) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0444444 k( 19) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0444444 k( 21) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0222222 k( 22) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0444444 k( 23) = ( 0.4000000 0.1666667 0.0000000), wk = 0.0444444 k( 24) = ( 0.4000000 0.1666667 0.3333333), wk = 0.0444444 k( 25) = ( 0.4000000 0.1666667 -0.3333333), wk = 0.0444444 k( 26) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0444444 k( 27) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 28) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0444444 k( 29) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0222222 k( 30) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0444444 Dense grid: 131707 G-vectors FFT dimensions: ( 50, 60, 108) Smooth grid: 59583 G-vectors FFT dimensions: ( 40, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 228, 134) NL pseudopotentials 0.95 Mb ( 114, 544) Each V/rho on FFT grid 0.09 Mb ( 6000) Each G-vector array 0.01 Mb ( 1828) G-vector shells 0.01 Mb ( 1725) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.86 Mb ( 228, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.22 Mb ( 544, 2, 134) Arrays for rho mixing 0.73 Mb ( 6000, 8) Initial potential from superposition of free atoms starting charge 111.84466, renormalised to 112.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 17.9 secs per-process dynamical memory: 52.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 2.4 total cpu time spent up to now is 61.2 secs total energy = -623.95023743 Ry Harris-Foulkes estimate = -624.13246450 Ry estimated scf accuracy < 0.34805700 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 4.2 total cpu time spent up to now is 83.2 secs total energy = -624.01162080 Ry Harris-Foulkes estimate = -624.06313180 Ry estimated scf accuracy < 0.08610540 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-05, avg # of iterations = 3.9 negative rho (up, down): 5.964E-03 0.000E+00 total cpu time spent up to now is 104.9 secs total energy = -624.04246031 Ry Harris-Foulkes estimate = -624.04504854 Ry estimated scf accuracy < 0.01782816 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 3.4 negative rho (up, down): 4.201E-02 0.000E+00 total cpu time spent up to now is 126.5 secs total energy = -624.05930605 Ry Harris-Foulkes estimate = -624.05012858 Ry estimated scf accuracy < 0.00392002 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-06, avg # of iterations = 4.7 negative rho (up, down): 1.075E-03 0.000E+00 total cpu time spent up to now is 153.4 secs total energy = -624.01158595 Ry Harris-Foulkes estimate = -624.06636892 Ry estimated scf accuracy < 0.00705912 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-06, avg # of iterations = 4.3 negative rho (up, down): 1.095E-04 0.000E+00 total cpu time spent up to now is 181.0 secs total energy = -624.02812408 Ry Harris-Foulkes estimate = -624.03903678 Ry estimated scf accuracy < 0.00146031 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 3.3 negative rho (up, down): 1.505E-03 0.000E+00 total cpu time spent up to now is 204.6 secs total energy = -624.03042598 Ry Harris-Foulkes estimate = -624.03357529 Ry estimated scf accuracy < 0.00051182 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-07, avg # of iterations = 3.0 negative rho (up, down): 2.039E-04 0.000E+00 total cpu time spent up to now is 227.6 secs total energy = -624.03216456 Ry Harris-Foulkes estimate = -624.03256412 Ry estimated scf accuracy < 0.00024893 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 2.2 negative rho (up, down): 2.082E-04 0.000E+00 total cpu time spent up to now is 247.5 secs total energy = -624.03247786 Ry Harris-Foulkes estimate = -624.03246557 Ry estimated scf accuracy < 0.00031485 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 1.0 negative rho (up, down): 1.175E-03 0.000E+00 total cpu time spent up to now is 261.8 secs total energy = -624.03289045 Ry Harris-Foulkes estimate = -624.03247797 Ry estimated scf accuracy < 0.00031348 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.0 negative rho (up, down): 3.057E-03 0.000E+00 total cpu time spent up to now is 286.5 secs total energy = -624.03829932 Ry Harris-Foulkes estimate = -624.03617463 Ry estimated scf accuracy < 0.00061657 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.1 negative rho (up, down): 7.292E-03 0.000E+00 total cpu time spent up to now is 310.8 secs total energy = -624.03829793 Ry Harris-Foulkes estimate = -624.04052344 Ry estimated scf accuracy < 0.00130181 Ry iteration # 13 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.0 negative rho (up, down): 1.484E-02 0.000E+00 total cpu time spent up to now is 334.5 secs total energy = -624.03535192 Ry Harris-Foulkes estimate = -624.03916128 Ry estimated scf accuracy < 0.00092701 Ry iteration # 14 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.0 negative rho (up, down): 2.324E-02 0.000E+00 total cpu time spent up to now is 358.6 secs total energy = -624.03545398 Ry Harris-Foulkes estimate = -624.03686021 Ry estimated scf accuracy < 0.00049752 Ry iteration # 15 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.0 negative rho (up, down): 1.976E-02 0.000E+00 total cpu time spent up to now is 381.5 secs total energy = -624.03597142 Ry Harris-Foulkes estimate = -624.03602601 Ry estimated scf accuracy < 0.00031936 Ry iteration # 16 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 2.0 negative rho (up, down): 1.963E-02 0.000E+00 total cpu time spent up to now is 398.9 secs total energy = -624.03573616 Ry Harris-Foulkes estimate = -624.03601065 Ry estimated scf accuracy < 0.00032986 Ry iteration # 17 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 2.0 negative rho (up, down): 5.130E-02 0.000E+00 total cpu time spent up to now is 415.8 secs total energy = -624.03047507 Ry Harris-Foulkes estimate = -624.03576826 Ry estimated scf accuracy < 0.00029539 Ry iteration # 18 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 4.1 negative rho (up, down): 4.933E-02 0.000E+00 total cpu time spent up to now is 443.6 secs total energy = -624.03404543 Ry Harris-Foulkes estimate = -624.03474513 Ry estimated scf accuracy < 0.00008721 Ry iteration # 19 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-08, avg # of iterations = 3.2 negative rho (up, down): 5.994E-02 0.000E+00 total cpu time spent up to now is 468.6 secs total energy = -624.03467090 Ry Harris-Foulkes estimate = -624.03453626 Ry estimated scf accuracy < 0.00007153 Ry iteration # 20 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-08, avg # of iterations = 3.0 negative rho (up, down): 5.745E-02 0.000E+00 total cpu time spent up to now is 491.5 secs total energy = -624.03469967 Ry Harris-Foulkes estimate = -624.03481366 Ry estimated scf accuracy < 0.00006987 Ry iteration # 21 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-08, avg # of iterations = 3.0 negative rho (up, down): 5.730E-02 0.000E+00 total cpu time spent up to now is 511.9 secs total energy = -624.03473944 Ry Harris-Foulkes estimate = -624.03474746 Ry estimated scf accuracy < 0.00007364 Ry iteration # 22 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-08, avg # of iterations = 1.0 negative rho (up, down): 5.435E-02 0.000E+00 total cpu time spent up to now is 526.0 secs total energy = -624.03462313 Ry Harris-Foulkes estimate = -624.03474025 Ry estimated scf accuracy < 0.00007216 Ry iteration # 23 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-08, avg # of iterations = 2.0 negative rho (up, down): 5.046E-02 0.000E+00 total cpu time spent up to now is 544.5 secs total energy = -624.03425968 Ry Harris-Foulkes estimate = -624.03464857 Ry estimated scf accuracy < 0.00006214 Ry iteration # 24 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-08, avg # of iterations = 3.0 negative rho (up, down): 4.015E-02 0.000E+00 total cpu time spent up to now is 568.7 secs total energy = -624.03379600 Ry Harris-Foulkes estimate = -624.03450721 Ry estimated scf accuracy < 0.00005098 Ry iteration # 25 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-08, avg # of iterations = 3.1 negative rho (up, down): 5.107E-02 0.000E+00 total cpu time spent up to now is 593.7 secs total energy = -624.03409423 Ry Harris-Foulkes estimate = -624.03422214 Ry estimated scf accuracy < 0.00004840 Ry iteration # 26 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-08, avg # of iterations = 3.0 negative rho (up, down): 4.503E-02 0.000E+00 total cpu time spent up to now is 618.8 secs total energy = -624.03433388 Ry Harris-Foulkes estimate = -624.03453265 Ry estimated scf accuracy < 0.00004123 Ry iteration # 27 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 3.0 negative rho (up, down): 4.766E-02 0.000E+00 total cpu time spent up to now is 640.0 secs total energy = -624.03446744 Ry Harris-Foulkes estimate = -624.03441143 Ry estimated scf accuracy < 0.00003391 Ry iteration # 28 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 2.0 negative rho (up, down): 9.998E-02 0.000E+00 total cpu time spent up to now is 658.3 secs total energy = -624.03279747 Ry Harris-Foulkes estimate = -624.03447684 Ry estimated scf accuracy < 0.00003389 Ry iteration # 29 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 4.7 negative rho (up, down): 1.399E-02 0.000E+00 total cpu time spent up to now is 688.3 secs total energy = -624.01955247 Ry Harris-Foulkes estimate = -624.03572058 Ry estimated scf accuracy < 0.00008484 Ry iteration # 30 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 5.3 negative rho (up, down): 2.272E-02 0.000E+00 total cpu time spent up to now is 720.9 secs total energy = -624.03319233 Ry Harris-Foulkes estimate = -624.03285445 Ry estimated scf accuracy < 0.00008111 Ry iteration # 31 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 3.0 negative rho (up, down): 4.231E-02 0.000E+00 total cpu time spent up to now is 746.8 secs total energy = -624.03344022 Ry Harris-Foulkes estimate = -624.03368682 Ry estimated scf accuracy < 0.00004638 Ry iteration # 32 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 4.0 negative rho (up, down): 4.060E-02 0.000E+00 total cpu time spent up to now is 775.8 secs total energy = -624.03430332 Ry Harris-Foulkes estimate = -624.03435897 Ry estimated scf accuracy < 0.00002862 Ry iteration # 33 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 4.175E-02 0.000E+00 total cpu time spent up to now is 795.8 secs total energy = -624.03434571 Ry Harris-Foulkes estimate = -624.03432251 Ry estimated scf accuracy < 0.00003116 Ry iteration # 34 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.0 negative rho (up, down): 4.081E-02 0.000E+00 total cpu time spent up to now is 811.9 secs total energy = -624.03431985 Ry Harris-Foulkes estimate = -624.03434785 Ry estimated scf accuracy < 0.00003111 Ry iteration # 35 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.0 negative rho (up, down): 5.107E-02 0.000E+00 total cpu time spent up to now is 827.8 secs total energy = -624.03438992 Ry Harris-Foulkes estimate = -624.03432200 Ry estimated scf accuracy < 0.00003163 Ry iteration # 36 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 3.935E-02 0.000E+00 total cpu time spent up to now is 851.9 secs total energy = -624.03414522 Ry Harris-Foulkes estimate = -624.03458880 Ry estimated scf accuracy < 0.00002994 Ry iteration # 37 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 5.505E-02 0.000E+00 total cpu time spent up to now is 875.4 secs total energy = -624.03434990 Ry Harris-Foulkes estimate = -624.03432582 Ry estimated scf accuracy < 0.00003071 Ry iteration # 38 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.4 negative rho (up, down): 1.045E-01 0.000E+00 total cpu time spent up to now is 900.7 secs total energy = -624.03344099 Ry Harris-Foulkes estimate = -624.03468227 Ry estimated scf accuracy < 0.00003154 Ry iteration # 39 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.8 negative rho (up, down): 4.208E-02 0.000E+00 total cpu time spent up to now is 931.0 secs total energy = -624.02921704 Ry Harris-Foulkes estimate = -624.03601396 Ry estimated scf accuracy < 0.00011199 Ry iteration # 40 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 5.0 negative rho (up, down): 3.469E-02 0.000E+00 total cpu time spent up to now is 962.0 secs total energy = -624.03403063 Ry Harris-Foulkes estimate = -624.03428090 Ry estimated scf accuracy < 0.00003219 Ry iteration # 41 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 2.865E-02 0.000E+00 total cpu time spent up to now is 984.5 secs total energy = -624.03387874 Ry Harris-Foulkes estimate = -624.03412704 Ry estimated scf accuracy < 0.00003305 Ry iteration # 42 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 3.052E-02 0.000E+00 total cpu time spent up to now is 1007.0 secs total energy = -624.03401861 Ry Harris-Foulkes estimate = -624.03396994 Ry estimated scf accuracy < 0.00003565 Ry iteration # 43 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.0 negative rho (up, down): 3.140E-02 0.000E+00 total cpu time spent up to now is 1025.5 secs total energy = -624.03405904 Ry Harris-Foulkes estimate = -624.03403496 Ry estimated scf accuracy < 0.00003304 Ry iteration # 44 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.0 negative rho (up, down): 2.980E-02 0.000E+00 total cpu time spent up to now is 1042.2 secs total energy = -624.03394153 Ry Harris-Foulkes estimate = -624.03406354 Ry estimated scf accuracy < 0.00003325 Ry iteration # 45 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 3.301E-02 0.000E+00 total cpu time spent up to now is 1064.6 secs total energy = -624.03406845 Ry Harris-Foulkes estimate = -624.03399826 Ry estimated scf accuracy < 0.00003463 Ry iteration # 46 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 2.571E-02 0.000E+00 total cpu time spent up to now is 1086.2 secs total energy = -624.03367685 Ry Harris-Foulkes estimate = -624.03412813 Ry estimated scf accuracy < 0.00003140 Ry iteration # 47 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 2.682E-02 0.000E+00 total cpu time spent up to now is 1109.7 secs total energy = -624.03384351 Ry Harris-Foulkes estimate = -624.03384673 Ry estimated scf accuracy < 0.00003804 Ry iteration # 48 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 1132.3 secs total energy = -624.02818983 Ry Harris-Foulkes estimate = -624.03395159 Ry estimated scf accuracy < 0.00003849 Ry iteration # 49 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 5.8 negative rho (up, down): 4.537E-02 0.000E+00 total cpu time spent up to now is 1165.1 secs total energy = -624.02813801 Ry Harris-Foulkes estimate = -624.03626871 Ry estimated scf accuracy < 0.00017471 Ry iteration # 50 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 5.0 negative rho (up, down): 3.873E-02 0.000E+00 total cpu time spent up to now is 1196.3 secs total energy = -624.02780856 Ry Harris-Foulkes estimate = -624.03437762 Ry estimated scf accuracy < 0.00003143 Ry iteration # 51 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.9 negative rho (up, down): 4.662E-02 0.000E+00 total cpu time spent up to now is 1226.8 secs total energy = -624.03326130 Ry Harris-Foulkes estimate = -624.03278768 Ry estimated scf accuracy < 0.00010678 Ry iteration # 52 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 3.262E-02 0.000E+00 total cpu time spent up to now is 1251.4 secs total energy = -624.03140184 Ry Harris-Foulkes estimate = -624.03356306 Ry estimated scf accuracy < 0.00007441 Ry iteration # 53 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.0 negative rho (up, down): 3.923E-02 0.000E+00 total cpu time spent up to now is 1280.0 secs total energy = -624.03262556 Ry Harris-Foulkes estimate = -624.03236464 Ry estimated scf accuracy < 0.00013240 Ry iteration # 54 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 2.863E-02 0.000E+00 total cpu time spent up to now is 1303.5 secs total energy = -624.03258919 Ry Harris-Foulkes estimate = -624.03277985 Ry estimated scf accuracy < 0.00011030 Ry iteration # 55 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.0 negative rho (up, down): 1.724E-02 0.000E+00 total cpu time spent up to now is 1331.6 secs total energy = -624.03162658 Ry Harris-Foulkes estimate = -624.03313674 Ry estimated scf accuracy < 0.00007484 Ry iteration # 56 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.8 negative rho (up, down): 2.340E-02 0.000E+00 total cpu time spent up to now is 1360.1 secs total energy = -624.03064613 Ry Harris-Foulkes estimate = -624.03223254 Ry estimated scf accuracy < 0.00013062 Ry iteration # 57 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.7 negative rho (up, down): 2.960E-02 0.000E+00 total cpu time spent up to now is 1387.5 secs total energy = -624.03016923 Ry Harris-Foulkes estimate = -624.03120845 Ry estimated scf accuracy < 0.00020772 Ry iteration # 58 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.1 negative rho (up, down): 4.179E-02 0.000E+00 total cpu time spent up to now is 1412.3 secs total energy = -624.01517576 Ry Harris-Foulkes estimate = -624.03044774 Ry estimated scf accuracy < 0.00027667 Ry iteration # 59 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 6.0 negative rho (up, down): 3.571E-02 0.000E+00 total cpu time spent up to now is 1447.0 secs total energy = -624.03314645 Ry Harris-Foulkes estimate = -624.03385396 Ry estimated scf accuracy < 0.00009077 Ry iteration # 60 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.0 negative rho (up, down): 2.914E-02 0.000E+00 total cpu time spent up to now is 1476.1 secs total energy = -624.03293159 Ry Harris-Foulkes estimate = -624.03425188 Ry estimated scf accuracy < 0.00005598 Ry iteration # 61 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.0 negative rho (up, down): 3.758E-02 0.000E+00 total cpu time spent up to now is 1505.1 secs total energy = -624.03393450 Ry Harris-Foulkes estimate = -624.03397103 Ry estimated scf accuracy < 0.00005765 Ry iteration # 62 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.1 negative rho (up, down): 3.291E-02 0.000E+00 total cpu time spent up to now is 1529.7 secs total energy = -624.03398536 Ry Harris-Foulkes estimate = -624.03417203 Ry estimated scf accuracy < 0.00004404 Ry iteration # 63 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 2.656E-02 0.000E+00 total cpu time spent up to now is 1551.5 secs total energy = -624.03345270 Ry Harris-Foulkes estimate = -624.03404701 Ry estimated scf accuracy < 0.00004936 Ry iteration # 64 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.3 negative rho (up, down): 3.783E-02 0.000E+00 total cpu time spent up to now is 1577.6 secs total energy = -624.03361507 Ry Harris-Foulkes estimate = -624.03378103 Ry estimated scf accuracy < 0.00005194 Ry iteration # 65 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.9 negative rho (up, down): 5.899E-02 0.000E+00 total cpu time spent up to now is 1605.6 secs total energy = -624.03392913 Ry Harris-Foulkes estimate = -624.03408653 Ry estimated scf accuracy < 0.00004004 Ry iteration # 66 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.0 negative rho (up, down): 5.104E-02 0.000E+00 total cpu time spent up to now is 1634.0 secs total energy = -624.03420737 Ry Harris-Foulkes estimate = -624.03457575 Ry estimated scf accuracy < 0.00003141 Ry iteration # 67 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 1.541E-01 0.000E+00 total cpu time spent up to now is 1658.3 secs total energy = -624.02635123 Ry Harris-Foulkes estimate = -624.03436253 Ry estimated scf accuracy < 0.00003459 Ry iteration # 68 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 6.0 negative rho (up, down): 1.226E-01 0.000E+00 total cpu time spent up to now is 1693.1 secs total energy = -624.03140039 Ry Harris-Foulkes estimate = -624.03761209 Ry estimated scf accuracy < 0.00032703 Ry iteration # 69 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 5.2 negative rho (up, down): 6.371E-02 0.000E+00 total cpu time spent up to now is 1724.6 secs total energy = -624.02726154 Ry Harris-Foulkes estimate = -624.03664829 Ry estimated scf accuracy < 0.00017947 Ry iteration # 70 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 5.1 negative rho (up, down): 4.301E-02 0.000E+00 total cpu time spent up to now is 1756.2 secs total energy = -624.03299330 Ry Harris-Foulkes estimate = -624.03454442 Ry estimated scf accuracy < 0.00003370 Ry iteration # 71 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.1 negative rho (up, down): 4.599E-02 0.000E+00 total cpu time spent up to now is 1785.5 secs total energy = -624.03405202 Ry Harris-Foulkes estimate = -624.03390900 Ry estimated scf accuracy < 0.00004220 Ry iteration # 72 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 3.709E-02 0.000E+00 total cpu time spent up to now is 1809.2 secs total energy = -624.03387114 Ry Harris-Foulkes estimate = -624.03421895 Ry estimated scf accuracy < 0.00003111 Ry iteration # 73 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 3.160E-02 0.000E+00 total cpu time spent up to now is 1832.3 secs total energy = -624.03371139 Ry Harris-Foulkes estimate = -624.03399204 Ry estimated scf accuracy < 0.00003456 Ry iteration # 74 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 2.880E-02 0.000E+00 total cpu time spent up to now is 1854.3 secs total energy = -624.03366211 Ry Harris-Foulkes estimate = -624.03378140 Ry estimated scf accuracy < 0.00004061 Ry iteration # 75 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.6 negative rho (up, down): 2.612E-02 0.000E+00 total cpu time spent up to now is 1873.8 secs total energy = -624.03351172 Ry Harris-Foulkes estimate = -624.03368374 Ry estimated scf accuracy < 0.00004409 Ry iteration # 76 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.7 negative rho (up, down): 2.862E-02 0.000E+00 total cpu time spent up to now is 1893.6 secs total energy = -624.03364822 Ry Harris-Foulkes estimate = -624.03353871 Ry estimated scf accuracy < 0.00004936 Ry iteration # 77 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.1 negative rho (up, down): 7.418E-02 0.000E+00 total cpu time spent up to now is 1912.4 secs total energy = -624.03157016 Ry Harris-Foulkes estimate = -624.03366908 Ry estimated scf accuracy < 0.00004404 Ry iteration # 78 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.8 negative rho (up, down): 8.152E-02 0.000E+00 total cpu time spent up to now is 1942.9 secs total energy = -624.03484958 Ry Harris-Foulkes estimate = -624.03481847 Ry estimated scf accuracy < 0.00003468 Ry iteration # 79 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 6.482E-02 0.000E+00 total cpu time spent up to now is 1967.7 secs total energy = -624.03385358 Ry Harris-Foulkes estimate = -624.03502090 Ry estimated scf accuracy < 0.00003663 Ry iteration # 80 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.0 negative rho (up, down): 6.269E-02 0.000E+00 total cpu time spent up to now is 1996.2 secs total energy = -624.03452845 Ry Harris-Foulkes estimate = -624.03456275 Ry estimated scf accuracy < 0.00003730 Ry iteration # 81 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 6.250E-02 0.000E+00 total cpu time spent up to now is 2017.1 secs total energy = -624.03452019 Ry Harris-Foulkes estimate = -624.03456954 Ry estimated scf accuracy < 0.00003255 Ry iteration # 82 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.0 negative rho (up, down): 7.222E-02 0.000E+00 total cpu time spent up to now is 2035.6 secs total energy = -624.03459980 Ry Harris-Foulkes estimate = -624.03453574 Ry estimated scf accuracy < 0.00003409 Ry iteration # 83 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.1 negative rho (up, down): 6.781E-02 0.000E+00 total cpu time spent up to now is 2059.8 secs total energy = -624.03458011 Ry Harris-Foulkes estimate = -624.03476629 Ry estimated scf accuracy < 0.00003555 Ry iteration # 84 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 6.055E-02 0.000E+00 total cpu time spent up to now is 2082.4 secs total energy = -624.03435474 Ry Harris-Foulkes estimate = -624.03465693 Ry estimated scf accuracy < 0.00003717 Ry iteration # 85 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 5.602E-02 0.000E+00 total cpu time spent up to now is 2105.2 secs total energy = -624.03392036 Ry Harris-Foulkes estimate = -624.03445457 Ry estimated scf accuracy < 0.00003899 Ry iteration # 86 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.0 negative rho (up, down): 5.876E-02 0.000E+00 total cpu time spent up to now is 2133.8 secs total energy = -624.03165807 Ry Harris-Foulkes estimate = -624.03437809 Ry estimated scf accuracy < 0.00006076 Ry iteration # 87 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.9 negative rho (up, down): 1.067E-01 0.000E+00 total cpu time spent up to now is 2164.4 secs total energy = -624.03202825 Ry Harris-Foulkes estimate = -624.03466324 Ry estimated scf accuracy < 0.00003081 Ry iteration # 88 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 5.1 negative rho (up, down): 4.466E-02 0.000E+00 total cpu time spent up to now is 2196.1 secs total energy = -624.02333326 Ry Harris-Foulkes estimate = -624.03654326 Ry estimated scf accuracy < 0.00020553 Ry iteration # 89 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 5.2 negative rho (up, down): 4.489E-02 0.000E+00 total cpu time spent up to now is 2228.7 secs total energy = -624.03420850 Ry Harris-Foulkes estimate = -624.03412460 Ry estimated scf accuracy < 0.00003690 Ry iteration # 90 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.8 negative rho (up, down): 2.833E-02 0.000E+00 total cpu time spent up to now is 2248.4 secs total energy = -624.02906922 Ry Harris-Foulkes estimate = -624.03422165 Ry estimated scf accuracy < 0.00003495 Ry iteration # 91 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.0 negative rho (up, down): 5.476E-02 0.000E+00 total cpu time spent up to now is 2278.3 secs total energy = -624.02914944 Ry Harris-Foulkes estimate = -624.03238095 Ry estimated scf accuracy < 0.00012961 Ry iteration # 92 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.4 negative rho (up, down): 5.921E-02 0.000E+00 total cpu time spent up to now is 2308.7 secs total energy = -624.03465356 Ry Harris-Foulkes estimate = -624.03456392 Ry estimated scf accuracy < 0.00003344 Ry iteration # 93 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.7 negative rho (up, down): 1.526E-01 0.000E+00 total cpu time spent up to now is 2328.5 secs total energy = -624.02503253 Ry Harris-Foulkes estimate = -624.03467584 Ry estimated scf accuracy < 0.00003497 Ry iteration # 94 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 6.0 negative rho (up, down): 1.846E-01 0.000E+00 total cpu time spent up to now is 2364.2 secs total energy = -624.04065257 Ry Harris-Foulkes estimate = -624.04011522 Ry estimated scf accuracy < 0.00131689 Ry iteration # 95 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.4 negative rho (up, down): 1.809E-01 0.000E+00 total cpu time spent up to now is 2393.3 secs total energy = -624.04207029 Ry Harris-Foulkes estimate = -624.04184862 Ry estimated scf accuracy < 0.00191197 Ry iteration # 96 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.1 negative rho (up, down): 1.845E-01 0.000E+00 total cpu time spent up to now is 2420.2 secs total energy = -624.04267489 Ry Harris-Foulkes estimate = -624.04229411 Ry estimated scf accuracy < 0.00221959 Ry iteration # 97 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 1.861E-01 0.000E+00 total cpu time spent up to now is 2440.2 secs total energy = -624.04197414 Ry Harris-Foulkes estimate = -624.04269229 Ry estimated scf accuracy < 0.00244542 Ry iteration # 98 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.2 negative rho (up, down): 1.009E-01 0.000E+00 total cpu time spent up to now is 2464.3 secs total energy = -624.02653910 Ry Harris-Foulkes estimate = -624.04210297 Ry estimated scf accuracy < 0.00210768 Ry iteration # 99 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 6.0 negative rho (up, down): 1.342E-01 0.000E+00 total cpu time spent up to now is 2498.6 secs total energy = -624.02841560 Ry Harris-Foulkes estimate = -624.03577466 Ry estimated scf accuracy < 0.00021681 Ry iteration #100 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 6.0 negative rho (up, down): 6.998E-02 0.000E+00 total cpu time spent up to now is 2533.1 secs total energy = -623.99340595 Ry Harris-Foulkes estimate = -624.03861491 Ry estimated scf accuracy < 0.00181730 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file KSb.save init_run : 7.72s CPU 7.91s WALL ( 1 calls) electrons : 2489.97s CPU 2515.26s WALL ( 1 calls) Called by init_run: wfcinit : 7.28s CPU 7.39s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 2220.72s CPU 2243.33s WALL ( 101 calls) sum_band : 248.42s CPU 251.04s WALL ( 101 calls) v_of_rho : 0.58s CPU 0.60s WALL ( 101 calls) v_h : 0.07s CPU 0.05s WALL ( 101 calls) v_xc : 0.51s CPU 0.54s WALL ( 101 calls) newd : 19.44s CPU 19.46s WALL ( 101 calls) mix_rho : 0.52s CPU 0.52s WALL ( 101 calls) Called by c_bands: init_us_2 : 2.25s CPU 2.58s WALL ( 6090 calls) cegterg : 2166.62s CPU 2187.50s WALL ( 3030 calls) Called by sum_band: sum_band:bec : 58.21s CPU 57.96s WALL ( 3030 calls) addusdens : 6.42s CPU 6.42s WALL ( 101 calls) Called by *egterg: h_psi : 1263.02s CPU 1282.64s WALL ( 13773 calls) s_psi : 241.16s CPU 241.06s WALL ( 13773 calls) g_psi : 1.36s CPU 1.36s WALL ( 10713 calls) cdiaghg : 477.84s CPU 479.24s WALL ( 13713 calls) cegterg:over : 86.55s CPU 86.52s WALL ( 10713 calls) cegterg:upda : 46.38s CPU 46.49s WALL ( 10713 calls) cegterg:last : 24.39s CPU 24.42s WALL ( 3659 calls) cdiaghg:chol : 23.21s CPU 23.50s WALL ( 13713 calls) cdiaghg:inve : 17.62s CPU 17.99s WALL ( 13713 calls) cdiaghg:para : 36.04s CPU 36.12s WALL ( 27426 calls) Called by h_psi: h_psi:vloc : 939.28s CPU 958.48s WALL ( 13773 calls) h_psi:vnl : 321.90s CPU 322.37s WALL ( 13773 calls) add_vuspsi : 177.46s CPU 177.25s WALL ( 13773 calls) General routines calbec : 185.96s CPU 187.12s WALL ( 16803 calls) fft : 1.59s CPU 1.59s WALL ( 3133 calls) ffts : 0.24s CPU 0.27s WALL ( 808 calls) fftw : 1036.23s CPU 1056.71s WALL ( 6409772 calls) interpolate : 0.67s CPU 0.69s WALL ( 808 calls) davcio : 0.01s CPU 0.04s WALL ( 48 calls) Parallel routines fft_scatter : 669.47s CPU 682.57s WALL ( 6413713 calls) PWSCF : 41m39.27s CPU 42m13.58s WALL This run was terminated on: 7:35:29 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=