Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:40:28 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 27 23 6 1397 1104 166 Max 28 24 7 1405 1120 173 Sum 1955 1683 479 100891 79845 12225 bravais-lattice index = 14 lattice parameter (alat) = 6.0528 a.u. unit-cell volume = 826.0298 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 374.0000 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)= 6.052792 celldm(2)= 1.793631 celldm(3)= 2.076803 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.793631 0.000000 ) a(3) = ( 0.000000 0.000000 2.076803 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.557528 -0.000000 ) b(3) = ( 0.000000 0.000000 0.481509 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W( 1.00) Co 17.00 58.93320 Co( 1.00) B 3.00 10.81100 B( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8968155 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0384015 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8968155 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0384015 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8968155 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0384015 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8968155 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0384015 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1203773), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2407547), wk = 0.0062500 k( 4) = ( 0.0000000 0.1115057 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1115057 0.1203773), wk = 0.0250000 k( 6) = ( 0.0000000 0.1115057 -0.2407547), wk = 0.0125000 k( 7) = ( 0.0000000 0.2230113 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2230113 0.1203773), wk = 0.0250000 k( 9) = ( 0.0000000 0.2230113 -0.2407547), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1203773), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2407547), wk = 0.0125000 k( 13) = ( 0.1250000 0.1115057 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1115057 0.1203773), wk = 0.0500000 k( 15) = ( 0.1250000 0.1115057 -0.2407547), wk = 0.0250000 k( 16) = ( 0.1250000 0.2230113 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2230113 0.1203773), wk = 0.0500000 k( 18) = ( 0.1250000 0.2230113 -0.2407547), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1203773), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2407547), wk = 0.0125000 k( 22) = ( 0.2500000 0.1115057 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1115057 0.1203773), wk = 0.0500000 k( 24) = ( 0.2500000 0.1115057 -0.2407547), wk = 0.0250000 k( 25) = ( 0.2500000 0.2230113 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2230113 0.1203773), wk = 0.0500000 k( 27) = ( 0.2500000 0.2230113 -0.2407547), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1203773), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2407547), wk = 0.0125000 k( 31) = ( 0.3750000 0.1115057 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1115057 0.1203773), wk = 0.0500000 k( 33) = ( 0.3750000 0.1115057 -0.2407547), wk = 0.0250000 k( 34) = ( 0.3750000 0.2230113 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2230113 0.1203773), wk = 0.0500000 k( 36) = ( 0.3750000 0.2230113 -0.2407547), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1203773), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2407547), wk = 0.0062500 k( 40) = ( -0.5000000 0.1115057 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1115057 0.1203773), wk = 0.0250000 k( 42) = ( -0.5000000 0.1115057 -0.2407547), wk = 0.0125000 k( 43) = ( -0.5000000 0.2230113 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2230113 0.1203773), wk = 0.0250000 k( 45) = ( -0.5000000 0.2230113 -0.2407547), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 100891 G-vectors FFT dimensions: ( 40, 72, 80) Smooth grid: 79845 G-vectors FFT dimensions: ( 36, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 288, 164) NL pseudopotentials 0.72 Mb ( 144, 328) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.01 Mb ( 1399) G-vector shells 0.01 Mb ( 713) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.88 Mb ( 288, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.64 Mb ( 328, 2, 164) Arrays for rho mixing 0.70 Mb ( 5760, 8) Initial potential from superposition of free atoms starting charge 135.99543, renormalised to 136.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 25.0 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 = 2.0 negative rho (up, down): 8.334E-03 0.000E+00 total cpu time spent up to now is 87.3 secs total energy = -1781.34510256 Ry Harris-Foulkes estimate = -1783.73922013 Ry estimated scf accuracy < 3.06992225 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.1 negative rho (up, down): 5.643E-01 0.000E+00 total cpu time spent up to now is 167.5 secs total energy = -1781.73760769 Ry Harris-Foulkes estimate = -1784.61516463 Ry estimated scf accuracy < 15.40085289 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.1 negative rho (up, down): 1.025E+02 0.000E+00 total cpu time spent up to now is 275.3 secs total energy = -2011.86326091 Ry Harris-Foulkes estimate = -1983.51517295 Ry estimated scf accuracy < 1308141.44229971 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.9 negative rho (up, down): 1.530E+02 0.000E+00 total cpu time spent up to now is 396.8 secs total energy = -1950.20050047 Ry Harris-Foulkes estimate = -2072.07043006 Ry estimated scf accuracy < 1588208.87379245 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 1.450E+02 0.000E+00 total cpu time spent up to now is 493.5 secs total energy = -2406.45678110 Ry Harris-Foulkes estimate = -2063.58533253 Ry estimated scf accuracy < 1291313.60899953 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 1.684E+02 0.000E+00 total cpu time spent up to now is 575.3 secs total energy = -2554.10571257 Ry Harris-Foulkes estimate = -2468.19508438 Ry estimated scf accuracy < 1589445.80104893 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.8 negative rho (up, down): 1.849E+02 0.000E+00 total cpu time spent up to now is 642.2 secs total energy = -1671.71738645 Ry Harris-Foulkes estimate = -2616.84735684 Ry estimated scf accuracy < 1861326.88001716 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 7.6 negative rho (up, down): 1.224E+02 0.000E+00 total cpu time spent up to now is 770.2 secs total energy = -2201.24114856 Ry Harris-Foulkes estimate = -1988.75225557 Ry estimated scf accuracy < 1013739.03642938 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.0 negative rho (up, down): 1.581E+02 0.000E+00 total cpu time spent up to now is 889.4 secs total energy = -2183.13492715 Ry Harris-Foulkes estimate = -2278.26768068 Ry estimated scf accuracy < 1564778.11799395 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 8.3 negative rho (up, down): 1.397E+02 0.000E+00 total cpu time spent up to now is 1001.5 secs total energy = -2133.07810642 Ry Harris-Foulkes estimate = -2235.95465602 Ry estimated scf accuracy < 1100586.20841506 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.9 negative rho (up, down): 1.442E+02 0.000E+00 total cpu time spent up to now is 1102.1 secs total energy = -1350.48844274 Ry Harris-Foulkes estimate = -2146.89326659 Ry estimated scf accuracy < 1185842.15324870 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.7 negative rho (up, down): 1.110E+02 0.000E+00 total cpu time spent up to now is 1221.4 secs total energy = -2476.12055526 Ry Harris-Foulkes estimate = -2341.82265522 Ry estimated scf accuracy < 1961833.52423667 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.8 negative rho (up, down): 1.790E+02 0.000E+00 total cpu time spent up to now is 1335.1 secs total energy = -2494.89311636 Ry Harris-Foulkes estimate = -2563.86506925 Ry estimated scf accuracy < 2156440.95490511 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.1 negative rho (up, down): 1.979E+02 0.000E+00 total cpu time spent up to now is 1418.9 secs total energy = -2200.48109832 Ry Harris-Foulkes estimate = -2516.10756614 Ry estimated scf accuracy < 2097296.46228078 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 1.965E+02 0.000E+00 total cpu time spent up to now is 1480.0 secs total energy = -2302.80823628 Ry Harris-Foulkes estimate = -2332.02797586 Ry estimated scf accuracy < 2053921.00555073 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 1.776E+02 0.000E+00 total cpu time spent up to now is 1566.8 secs total energy = -2296.44159457 Ry Harris-Foulkes estimate = -2429.45156152 Ry estimated scf accuracy < 1723538.16861719 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 1.783E+02 0.000E+00 total cpu time spent up to now is 1640.3 secs total energy = -2095.79307262 Ry Harris-Foulkes estimate = -2313.10925672 Ry estimated scf accuracy < 1651852.70732496 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.2 negative rho (up, down): 1.608E+02 0.000E+00 total cpu time spent up to now is 1742.9 secs total energy = -1994.41203284 Ry Harris-Foulkes estimate = -2132.48070588 Ry estimated scf accuracy < 1341273.88398844 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.6 negative rho (up, down): 1.381E+02 0.000E+00 total cpu time spent up to now is 1848.8 secs total energy = -1973.65707967 Ry Harris-Foulkes estimate = -2177.05385729 Ry estimated scf accuracy < 1326954.65318074 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 1.614E+02 0.000E+00 total cpu time spent up to now is 1950.8 secs total energy = 51.80134048 Ry Harris-Foulkes estimate = -2054.43082709 Ry estimated scf accuracy < 1500246.78224147 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.0 negative rho (up, down): 1.003E+02 0.000E+00 total cpu time spent up to now is 2064.6 secs total energy = -2941.87249369 Ry Harris-Foulkes estimate = -3860.12281260 Ry estimated scf accuracy < 2220560.24027427 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.1 negative rho (up, down): 1.781E+02 0.000E+00 total cpu time spent up to now is 2166.7 secs total energy = -3009.67894761 Ry Harris-Foulkes estimate = -3013.23326475 Ry estimated scf accuracy < 2173105.04887486 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 2.027E+02 0.000E+00 total cpu time spent up to now is 2250.2 secs total energy = -2142.39342236 Ry Harris-Foulkes estimate = -3073.27373364 Ry estimated scf accuracy < 2208060.52594750 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 2.012E+02 0.000E+00 total cpu time spent up to now is 2338.8 secs total energy = -2160.66208996 Ry Harris-Foulkes estimate = -2183.90373447 Ry estimated scf accuracy < 1999534.93645628 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 1.801E+02 0.000E+00 total cpu time spent up to now is 2435.3 secs total energy = -2135.48455800 Ry Harris-Foulkes estimate = -2235.34247578 Ry estimated scf accuracy < 1583884.25949540 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 1.858E+02 0.000E+00 total cpu time spent up to now is 2525.6 secs total energy = -2769.24353966 Ry Harris-Foulkes estimate = -2237.31759378 Ry estimated scf accuracy < 1806650.12459440 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 2.186E+02 0.000E+00 total cpu time spent up to now is 2621.1 secs total energy = -3009.33114441 Ry Harris-Foulkes estimate = -2841.34095364 Ry estimated scf accuracy < 2195508.72475157 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 7.0 negative rho (up, down): 1.834E+02 0.000E+00 total cpu time spent up to now is 2756.9 secs total energy = -3394.04856115 Ry Harris-Foulkes estimate = -4396.75052755 Ry estimated scf accuracy < 2097837.30079684 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 7.9 negative rho (up, down): 2.201E+02 0.000E+00 total cpu time spent up to now is 2907.8 secs total energy = 7926.67038508 Ry Harris-Foulkes estimate = -3503.04097004 Ry estimated scf accuracy < 2240074.58075924 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 7.0 negative rho (up, down): 7.437E+01 0.000E+00 total cpu time spent up to now is 3040.0 secs total energy = -5521.08887579 Ry Harris-Foulkes estimate = -11953.38775683 Ry estimated scf accuracy < 2176351.12000449 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.7 negative rho (up, down): 1.704E+02 0.000E+00 total cpu time spent up to now is 3140.4 secs total energy = -4156.87190324 Ry Harris-Foulkes estimate = -5616.19114169 Ry estimated scf accuracy < 2274233.53974114 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.2 negative rho (up, down): 2.028E+02 0.000E+00 total cpu time spent up to now is 3246.5 secs total energy = -2336.81471019 Ry Harris-Foulkes estimate = -4193.07677676 Ry estimated scf accuracy < 2263292.91865216 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.9 negative rho (up, down): 2.040E+02 0.000E+00 total cpu time spent up to now is 3342.2 secs total energy = -2324.89844150 Ry Harris-Foulkes estimate = -2390.21854299 Ry estimated scf accuracy < 2099669.39479166 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.1 negative rho (up, down): 2.002E+02 0.000E+00 total cpu time spent up to now is 3448.3 secs total energy = -2246.90285900 Ry Harris-Foulkes estimate = -2374.52570501 Ry estimated scf accuracy < 2012628.36166492 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 1.970E+02 0.000E+00 total cpu time spent up to now is 3513.4 secs total energy = -2539.93744362 Ry Harris-Foulkes estimate = -2303.61324570 Ry estimated scf accuracy < 2048245.44309610 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 2.019E+02 0.000E+00 total cpu time spent up to now is 3584.4 secs total energy = -2500.55014199 Ry Harris-Foulkes estimate = -2554.20740414 Ry estimated scf accuracy < 2104114.38422295 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.0 negative rho (up, down): 2.048E+02 0.000E+00 total cpu time spent up to now is 3646.8 secs total energy = -2317.12245904 Ry Harris-Foulkes estimate = -2512.69901709 Ry estimated scf accuracy < 2139797.77565765 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 2.291E+02 0.000E+00 total cpu time spent up to now is 3726.7 secs total energy = -6388.05821361 Ry Harris-Foulkes estimate = -2349.95216603 Ry estimated scf accuracy < 2121083.76478639 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.0 negative rho (up, down): 2.081E+02 0.000E+00 total cpu time spent up to now is 3851.2 secs total energy = -18086.27452176 Ry Harris-Foulkes estimate = -11089.34126262 Ry estimated scf accuracy < 2174768.03832100 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.0 negative rho (up, down): 2.334E+02 0.000E+00 total cpu time spent up to now is 3967.7 secs total energy = -31246.53950913 Ry Harris-Foulkes estimate = -18342.25166878 Ry estimated scf accuracy < 2216022.85975475 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 3.201E+02 0.000E+00 total cpu time spent up to now is 4070.0 secs total energy = -118614.14386959 Ry Harris-Foulkes estimate = -31301.20440166 Ry estimated scf accuracy < 2269781.92625359 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.8 negative rho (up, down): 3.447E+02 0.000E+00 total cpu time spent up to now is 4181.7 secs total energy = -141922.69437768 Ry Harris-Foulkes estimate = -118742.74250015 Ry estimated scf accuracy < 2378726.40576491 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.1 negative rho (up, down): 3.885E+02 0.000E+00 total cpu time spent up to now is 4274.4 secs total energy = -187419.48996772 Ry Harris-Foulkes estimate = -141936.34442595 Ry estimated scf accuracy < 2403678.41179809 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.6 negative rho (up, down): 7.930E+02 0.000E+00 total cpu time spent up to now is 4380.1 secs total energy = 630318.79725890 Ry Harris-Foulkes estimate = -187439.22203939 Ry estimated scf accuracy < 2451998.51321398 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 14.4 negative rho (up, down): 3.878E+02 0.000E+00 total cpu time spent up to now is 4686.5 secs total energy = -346537.04643493 Ry Harris-Foulkes estimate = -745044.28632302 Ry estimated scf accuracy < 3043003.64667834 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 6.6 negative rho (up, down): 3.087E+02 0.000E+00 total cpu time spent up to now is 4825.4 secs total energy = -149475.24115895 Ry Harris-Foulkes estimate = -346931.06999346 Ry estimated scf accuracy < 2631564.60742528 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.0 negative rho (up, down): 2.688E+02 0.000E+00 total cpu time spent up to now is 4939.4 secs total energy = -75454.99296918 Ry Harris-Foulkes estimate = -149580.58033824 Ry estimated scf accuracy < 2424225.88541339 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.1 negative rho (up, down): 3.396E+02 0.000E+00 total cpu time spent up to now is 5051.7 secs total energy = -140068.31471378 Ry Harris-Foulkes estimate = -75544.22234700 Ry estimated scf accuracy < 2353605.78959188 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 2.995E+02 0.000E+00 total cpu time spent up to now is 5156.5 secs total energy = -94993.82366362 Ry Harris-Foulkes estimate = -140150.45820401 Ry estimated scf accuracy < 2411704.47014127 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.2 negative rho (up, down): 2.804E+02 0.000E+00 total cpu time spent up to now is 5257.2 secs total energy = -74232.74425317 Ry Harris-Foulkes estimate = -95022.01453662 Ry estimated scf accuracy < 2360983.10205070 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.0 negative rho (up, down): 2.721E+02 0.000E+00 total cpu time spent up to now is 5334.7 secs total energy = 88072.12635511 Ry Harris-Foulkes estimate = -74253.50102425 Ry estimated scf accuracy < 2350673.10063314 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 7.0 negative rho (up, down): 9.244E+01 0.000E+00 total cpu time spent up to now is 5465.9 secs total energy = -23860.08223719 Ry Harris-Foulkes estimate = -92825.32286392 Ry estimated scf accuracy < 2379641.97346032 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.2 negative rho (up, down): 1.787E+02 0.000E+00 total cpu time spent up to now is 5577.4 secs total energy = -10941.53131631 Ry Harris-Foulkes estimate = -23938.36242068 Ry estimated scf accuracy < 2308307.35094337 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.7 negative rho (up, down): 2.058E+02 0.000E+00 total cpu time spent up to now is 5670.4 secs total energy = -3884.61372002 Ry Harris-Foulkes estimate = -11003.26141938 Ry estimated scf accuracy < 2326315.76900451 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.0 negative rho (up, down): 2.189E+02 0.000E+00 total cpu time spent up to now is 5742.7 secs total energy = 17264.73061216 Ry Harris-Foulkes estimate = -3905.41747432 Ry estimated scf accuracy < 2248990.87541847 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 6.0 negative rho (up, down): 7.077E+01 0.000E+00 total cpu time spent up to now is 5864.6 secs total energy = -3352.84512700 Ry Harris-Foulkes estimate = -20358.57914273 Ry estimated scf accuracy < 2314943.03121717 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.0 negative rho (up, down): 1.811E+02 0.000E+00 total cpu time spent up to now is 5944.5 secs total energy = -13672.83727197 Ry Harris-Foulkes estimate = -3401.56237279 Ry estimated scf accuracy < 2271639.43017569 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 2.071E+02 0.000E+00 total cpu time spent up to now is 6035.3 secs total energy = -9845.56242206 Ry Harris-Foulkes estimate = -13975.27057323 Ry estimated scf accuracy < 2321251.93688761 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.0 negative rho (up, down): 2.191E+02 0.000E+00 total cpu time spent up to now is 6104.0 secs total energy = -11773.08021618 Ry Harris-Foulkes estimate = -9853.93116181 Ry estimated scf accuracy < 2321731.83591102 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.0 negative rho (up, down): 2.189E+02 0.000E+00 total cpu time spent up to now is 6161.0 secs total energy = -166.09119455 Ry Harris-Foulkes estimate = -11776.37354379 Ry estimated scf accuracy < 2328714.40200284 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.0 negative rho (up, down): 7.757E+01 0.000E+00 total cpu time spent up to now is 6265.7 secs total energy = -3229.65272372 Ry Harris-Foulkes estimate = -2810.02262080 Ry estimated scf accuracy < 2218730.16665213 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 1.753E+02 0.000E+00 total cpu time spent up to now is 6361.0 secs total energy = -8581.57128163 Ry Harris-Foulkes estimate = -3278.35907408 Ry estimated scf accuracy < 2260039.08080001 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 2.035E+02 0.000E+00 total cpu time spent up to now is 6446.2 secs total energy = 2543.77472270 Ry Harris-Foulkes estimate = -8854.20384928 Ry estimated scf accuracy < 2319431.25810472 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.3 negative rho (up, down): 7.795E+01 0.000E+00 total cpu time spent up to now is 6557.2 secs total energy = -809.96156165 Ry Harris-Foulkes estimate = -5521.07001374 Ry estimated scf accuracy < 2279638.66205619 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.9 negative rho (up, down): 9.616E+01 0.000E+00 total cpu time spent up to now is 6673.9 secs total energy = -4240.91437818 Ry Harris-Foulkes estimate = -2166.95591799 Ry estimated scf accuracy < 1915754.93497890 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 1.807E+02 0.000E+00 total cpu time spent up to now is 6745.5 secs total energy = -2972.08857440 Ry Harris-Foulkes estimate = -4407.81618748 Ry estimated scf accuracy < 2295504.54505097 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 2.036E+02 0.000E+00 total cpu time spent up to now is 6823.0 secs total energy = -2417.38525933 Ry Harris-Foulkes estimate = -2996.71968165 Ry estimated scf accuracy < 2203346.59330508 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.0 negative rho (up, down): 2.016E+02 0.000E+00 total cpu time spent up to now is 6883.8 secs total energy = -875.91101836 Ry Harris-Foulkes estimate = -2443.27099791 Ry estimated scf accuracy < 1984007.01232793 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.0 negative rho (up, down): 8.668E+01 0.000E+00 total cpu time spent up to now is 6983.1 secs total energy = -1841.53071182 Ry Harris-Foulkes estimate = -2486.31569105 Ry estimated scf accuracy < 1889584.42173614 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 1.351E+02 0.000E+00 total cpu time spent up to now is 7080.6 secs total energy = -2219.01443652 Ry Harris-Foulkes estimate = -2152.06150403 Ry estimated scf accuracy < 1511141.99101976 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.1 negative rho (up, down): 1.230E+02 0.000E+00 total cpu time spent up to now is 7166.9 secs total energy = -2792.40827714 Ry Harris-Foulkes estimate = -2650.61060189 Ry estimated scf accuracy < 1138778.44012633 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.0 negative rho (up, down): 1.654E+02 0.000E+00 total cpu time spent up to now is 7278.8 secs total energy = -2908.19441666 Ry Harris-Foulkes estimate = -2906.54597079 Ry estimated scf accuracy < 1802437.31164639 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.0 negative rho (up, down): 1.821E+02 0.000E+00 total cpu time spent up to now is 7346.2 secs total energy = -2545.91543760 Ry Harris-Foulkes estimate = -2929.05598217 Ry estimated scf accuracy < 1809385.99206822 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.0 negative rho (up, down): 1.645E+02 0.000E+00 total cpu time spent up to now is 7448.7 secs total energy = -3323.22866455 Ry Harris-Foulkes estimate = -2824.50539966 Ry estimated scf accuracy < 1856920.82858664 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 1.882E+02 0.000E+00 total cpu time spent up to now is 7532.2 secs total energy = -2947.18143360 Ry Harris-Foulkes estimate = -3380.00436589 Ry estimated scf accuracy < 2002612.45554983 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 1.863E+02 0.000E+00 total cpu time spent up to now is 7617.8 secs total energy = -2871.27861909 Ry Harris-Foulkes estimate = -3043.76175464 Ry estimated scf accuracy < 1858869.64166542 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 2.022E+02 0.000E+00 total cpu time spent up to now is 7695.4 secs total energy = 1418.46076294 Ry Harris-Foulkes estimate = -2899.04958801 Ry estimated scf accuracy < 1983392.48264478 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.0 negative rho (up, down): 1.422E+02 0.000E+00 total cpu time spent up to now is 7809.9 secs total energy = -9473.12980558 Ry Harris-Foulkes estimate = -13657.95335897 Ry estimated scf accuracy < 2309436.62200452 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.6 negative rho (up, down): 1.942E+02 0.000E+00 total cpu time spent up to now is 7922.5 secs total energy = -7872.56238940 Ry Harris-Foulkes estimate = -9583.23075653 Ry estimated scf accuracy < 2299783.33369937 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.1 negative rho (up, down): 2.123E+02 0.000E+00 total cpu time spent up to now is 8021.9 secs total energy = -6811.58190709 Ry Harris-Foulkes estimate = -7918.70559440 Ry estimated scf accuracy < 2314778.52224706 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.0 negative rho (up, down): 2.178E+02 0.000E+00 total cpu time spent up to now is 8131.0 secs total energy = -8009.85400007 Ry Harris-Foulkes estimate = -6841.12422191 Ry estimated scf accuracy < 2318253.30590811 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.1 negative rho (up, down): 2.202E+02 0.000E+00 total cpu time spent up to now is 8233.1 secs total energy = 3256.49643290 Ry Harris-Foulkes estimate = -8082.28891471 Ry estimated scf accuracy < 2317364.09975396 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 6.0 negative rho (up, down): 6.849E+01 0.000E+00 total cpu time spent up to now is 8357.9 secs total energy = 56.16852735 Ry Harris-Foulkes estimate = -6279.05243277 Ry estimated scf accuracy < 2195228.05437946 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.3 negative rho (up, down): 1.119E+02 0.000E+00 total cpu time spent up to now is 8464.5 secs total energy = -4391.55160881 Ry Harris-Foulkes estimate = -3069.29831393 Ry estimated scf accuracy < 2223116.71515192 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.1 negative rho (up, down): 1.872E+02 0.000E+00 total cpu time spent up to now is 8553.1 secs total energy = -8215.67676552 Ry Harris-Foulkes estimate = -4417.40826141 Ry estimated scf accuracy < 2297917.46163100 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 2.222E+02 0.000E+00 total cpu time spent up to now is 8626.8 secs total energy = -22255.66192871 Ry Harris-Foulkes estimate = -8231.98367070 Ry estimated scf accuracy < 2325557.17302977 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.0 negative rho (up, down): 2.387E+02 0.000E+00 total cpu time spent up to now is 8732.6 secs total energy = -32476.71364338 Ry Harris-Foulkes estimate = -22352.45901009 Ry estimated scf accuracy < 2342601.70096236 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.0 negative rho (up, down): 2.443E+02 0.000E+00 total cpu time spent up to now is 8811.9 secs total energy = -35785.98534913 Ry Harris-Foulkes estimate = -32491.97476932 Ry estimated scf accuracy < 2346629.48526424 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 2.1 negative rho (up, down): 2.485E+02 0.000E+00 total cpu time spent up to now is 8868.0 secs total energy = -39620.65495805 Ry Harris-Foulkes estimate = -35788.25237209 Ry estimated scf accuracy < 2348093.33050822 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 2.1 negative rho (up, down): 2.558E+02 0.000E+00 total cpu time spent up to now is 8916.0 secs total energy = -47082.86112237 Ry Harris-Foulkes estimate = -39622.11114370 Ry estimated scf accuracy < 2350426.03258521 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.0 negative rho (up, down): 2.412E+02 0.000E+00 total cpu time spent up to now is 8975.3 secs total energy = -28753.59113635 Ry Harris-Foulkes estimate = -47087.42507195 Ry estimated scf accuracy < 2354442.56404657 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.9 negative rho (up, down): 2.534E+03 0.000E+00 total cpu time spent up to now is 9087.5 secs total energy = 1563570.71542919 Ry Harris-Foulkes estimate = -28798.30254584 Ry estimated scf accuracy < 2343590.21416947 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 2.26E-03, avg # of iterations = 21.3 negative rho (up, down): 8.319E+02 0.000E+00 total cpu time spent up to now is 9461.7 secs total energy = -833247.89644311 Ry Harris-Foulkes estimate =-2686706.52444984 Ry estimated scf accuracy < 4991839.63142345 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 11.4 negative rho (up, down): 3.749E+02 0.000E+00 total cpu time spent up to now is 9666.6 secs total energy = -238302.69445006 Ry Harris-Foulkes estimate = -834179.54409331 Ry estimated scf accuracy < 3135731.50691177 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.9 negative rho (up, down): 2.342E+02 0.000E+00 total cpu time spent up to now is 9765.8 secs total energy = 58348.02845086 Ry Harris-Foulkes estimate = -238445.62903328 Ry estimated scf accuracy < 2538173.25074608 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 7.1 negative rho (up, down): 1.265E+02 0.000E+00 total cpu time spent up to now is 9907.1 secs total energy = 75990.69853140 Ry Harris-Foulkes estimate = -61366.39559094 Ry estimated scf accuracy < 2359430.23492679 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 7.0 negative rho (up, down): 1.960E+02 0.000E+00 total cpu time spent up to now is 10040.4 secs total energy = -102273.70060939 Ry Harris-Foulkes estimate = -80559.30845163 Ry estimated scf accuracy < 2376137.94977579 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.7 negative rho (up, down): 1.853E+02 0.000E+00 total cpu time spent up to now is 10119.5 secs total energy = 3986.05640201 Ry Harris-Foulkes estimate = -102282.98824715 Ry estimated scf accuracy < 2398958.01600661 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.0 negative rho (up, down): 1.801E+02 0.000E+00 total cpu time spent up to now is 10222.3 secs total energy = -105133.40297381 Ry Harris-Foulkes estimate = -6820.68564839 Ry estimated scf accuracy < 2317233.30788777 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 8.7 negative rho (up, down): 1.971E+02 0.000E+00 total cpu time spent up to now is 10372.4 secs total energy = -27773.20575041 Ry Harris-Foulkes estimate = -107817.04085003 Ry estimated scf accuracy < 2398495.97436360 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file CoBW.save init_run : 35.90s CPU 23.09s WALL ( 1 calls) electrons : 12353.22s CPU 10347.52s WALL ( 1 calls) Called by init_run: wfcinit : 34.70s CPU 22.41s WALL ( 1 calls) potinit : 0.19s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 10876.58s CPU 9580.53s WALL ( 100 calls) sum_band : 1428.48s CPU 741.38s WALL ( 100 calls) v_of_rho : 2.36s CPU 1.25s WALL ( 101 calls) v_h : 0.23s CPU 0.12s WALL ( 101 calls) v_xc : 2.13s CPU 1.13s WALL ( 101 calls) newd : 39.20s CPU 20.69s WALL ( 101 calls) mix_rho : 4.26s CPU 2.36s WALL ( 100 calls) Called by c_bands: init_us_2 : 8.90s CPU 4.65s WALL ( 9045 calls) cegterg : 10760.49s CPU 9520.19s WALL ( 4533 calls) Called by sum_band: sum_band:bec : 84.95s CPU 43.12s WALL ( 4500 calls) addusdens : 5.65s CPU 3.77s WALL ( 100 calls) Called by *egterg: h_psi : 5804.11s CPU 4668.36s WALL ( 26512 calls) s_psi : 223.83s CPU 197.77s WALL ( 26512 calls) g_psi : 3.72s CPU 3.66s WALL ( 21934 calls) cdiaghg : 3843.48s CPU 3807.50s WALL ( 26467 calls) cegterg:over : 399.02s CPU 399.43s WALL ( 21934 calls) cegterg:upda : 206.62s CPU 200.16s WALL ( 21934 calls) cegterg:last : 113.08s CPU 112.85s WALL ( 6198 calls) cdiaghg:chol : 111.14s CPU 110.33s WALL ( 26467 calls) cdiaghg:inve : 104.36s CPU 102.26s WALL ( 26467 calls) cdiaghg:para : 267.42s CPU 264.95s WALL ( 52934 calls) Called by h_psi: h_psi:vloc : 5199.96s CPU 4156.64s WALL ( 26512 calls) h_psi:vnl : 596.21s CPU 506.01s WALL ( 26512 calls) add_vuspsi : 287.34s CPU 241.56s WALL ( 26512 calls) General routines calbec : 468.88s CPU 346.27s WALL ( 31012 calls) fft : 10.76s CPU 5.77s WALL ( 3123 calls) ffts : 1.49s CPU 0.79s WALL ( 804 calls) fftw : 6242.28s CPU 4675.11s WALL (12679696 calls) interpolate : 3.83s CPU 2.00s WALL ( 804 calls) davcio : 0.04s CPU 0.38s WALL ( 63 calls) Parallel routines fft_scatter : 5515.32s CPU 4237.12s WALL (12683623 calls) PWSCF : 3h26m CPU 2h52m WALL This run was terminated on: 23:33:22 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=