[warn] Epoll ADD(4) on fd 1 failed. Old events were 0; read change was 0 (none); write change was 1 (add): Operation not permitted [warn] Epoll ADD(4) on fd 2 failed. Old events were 0; read change was 0 (none); write change was 1 (add): Operation not permitted ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted. ------------------------------------------------------- -------------------------------------------------------------------------- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[39503,1],0] Exit code: 2 -------------------------------------------------------------------------- Program PWSCF v.5.2.0 starts on 11Dec2015 at 17:35:16 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 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Reading input from SOD.geo.relax.in 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 WARNING: atomic wfc # 1 for atom type 3 has zero norm WARNING: atomic wfc # 2 for atom type 3 has zero norm Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1111 1111 300 55783 55783 7756 Max 1112 1112 301 55786 55786 7759 Sum 4445 4445 1201 223135 223135 31031 bravais-lattice index = 0 lattice parameter (alat) = 16.7203 a.u. unit-cell volume = 4674.4654 (a.u.)^3 number of atoms/cell = 36 number of atomic types = 3 number of electrons = 186.00 number of Kohn-Sham states= 93 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 3.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PZ-NOGX-NOGC ( 1 1 0 0 0 0) nstep = 50 celldm(1)= 16.720297 celldm(2)= 0.000000 celldm(3)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Si read from file: /global/espresso/pseudo/Si.pz-hgh.UPF MD5 check sum: 25fb7e4b2a424837d2736a86fcdce72e Pseudo is Norm-conserving, Zval = 4.0 Generated in analytical, separable form Using radial grid of 1141 points, 3 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 PseudoPot. # 2 for O read from file: /global/espresso/pseudo/O.pz-hgh.UPF MD5 check sum: 9c3213c38e11527cd347dae851a6ebc4 Pseudo is Norm-conserving, Zval = 6.0 Generated in analytical, separable form Using radial grid of 1095 points, 1 beta functions with: l(1) = 0 PseudoPot. # 3 for Al read from file: /global/espresso/pseudo/Al.pz-hgh.UPF MD5 check sum: 4fd45a38e42a4190a315751f352a2198 Pseudo is Norm-conserving, Zval = 3.0 Generated in analytical, separable form Using radial grid of 1135 points, 3 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) O 6.00 15.99940 O( 1.00) Al 3.00 26.98154 Al( 1.00) 12 Sym. Ops. (no inversion) found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) point group T (23) there are 4 classes the character table: E 3C2 4C3 4C3' A 1.00 1.00 1.00 1.00 E 1.00 1.00 -0.50 -0.50 E* 1.00 1.00 -0.50 -0.50 T 3.00 -1.00 0.00 0.00 imaginary part A 0.00 0.00 0.00 0.00 E 0.00 0.00 0.87 -0.87 E* 0.00 0.00 -0.87 0.87 T 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity 3C2 2 3 4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.2500000 0.0000000 0.5000000 ) 2 Si tau( 2) = ( 0.7500000 0.0000000 0.5000000 ) 3 Si tau( 3) = ( 0.5000000 0.2500000 0.0000000 ) 4 Si tau( 4) = ( 0.5000000 0.7500000 0.0000000 ) 5 Si tau( 5) = ( 0.0000000 0.5000000 0.2500000 ) 6 Si tau( 6) = ( 0.0000000 0.5000000 0.7500000 ) 7 Al tau( 7) = ( 0.2500000 0.5000000 0.0000000 ) 8 Al tau( 8) = ( 0.7500000 0.5000000 0.0000000 ) 9 Al tau( 9) = ( 0.0000000 0.2500000 0.5000000 ) 10 Al tau( 10) = ( 0.0000000 0.7500000 0.5000000 ) 11 Al tau( 11) = ( 0.5000000 0.0000000 0.2500000 ) 12 Al tau( 12) = ( 0.5000000 0.0000000 0.7500000 ) 13 O tau( 13) = ( 0.1366004 0.4337997 0.1489998 ) 14 O tau( 14) = ( 0.8633996 0.5662003 0.1489998 ) 15 O tau( 15) = ( 0.8633996 0.4337997 0.8510002 ) 16 O tau( 16) = ( 0.1366004 0.5662003 0.8510002 ) 17 O tau( 17) = ( 0.1489998 0.1366004 0.4337997 ) 18 O tau( 18) = ( 0.1489998 0.8633996 0.5662003 ) 19 O tau( 19) = ( 0.8510002 0.8633996 0.4337997 ) 20 O tau( 20) = ( 0.8510002 0.1366004 0.5662003 ) 21 O tau( 21) = ( 0.4337997 0.1489998 0.1366004 ) 22 O tau( 22) = ( 0.5662003 0.1489998 0.8633996 ) 23 O tau( 23) = ( 0.4337997 0.8510002 0.8633996 ) 24 O tau( 24) = ( 0.5662003 0.8510002 0.1366004 ) 25 O tau( 25) = ( 0.9337997 0.6366004 0.6489998 ) 26 O tau( 26) = ( 0.0662003 0.3633996 0.6489998 ) 27 O tau( 27) = ( 0.9337997 0.3633996 0.3510002 ) 28 O tau( 28) = ( 0.0662003 0.6366004 0.3510002 ) 29 O tau( 29) = ( 0.6366004 0.6489998 0.9337997 ) 30 O tau( 30) = ( 0.3633996 0.6489998 0.0662003 ) 31 O tau( 31) = ( 0.3633996 0.3510002 0.9337997 ) 32 O tau( 32) = ( 0.6366004 0.3510002 0.0662003 ) 33 O tau( 33) = ( 0.6489998 0.9337997 0.6366004 ) 34 O tau( 34) = ( 0.6489998 0.0662003 0.3633996 ) 35 O tau( 35) = ( 0.3510002 0.9337997 0.3633996 ) 36 O tau( 36) = ( 0.3510002 0.0662003 0.6366004 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Si tau( 1) = ( 0.2500000 0.0000000 0.5000000 ) 2 Si tau( 2) = ( 0.7500000 0.0000000 0.5000000 ) 3 Si tau( 3) = ( 0.5000000 0.2500000 0.0000000 ) 4 Si tau( 4) = ( 0.5000000 0.7500000 0.0000000 ) 5 Si tau( 5) = ( 0.0000000 0.5000000 0.2500000 ) 6 Si tau( 6) = ( 0.0000000 0.5000000 0.7500000 ) 7 Al tau( 7) = ( 0.2500000 0.5000000 0.0000000 ) 8 Al tau( 8) = ( 0.7500000 0.5000000 0.0000000 ) 9 Al tau( 9) = ( 0.0000000 0.2500000 0.5000000 ) 10 Al tau( 10) = ( 0.0000000 0.7500000 0.5000000 ) 11 Al tau( 11) = ( 0.5000000 0.0000000 0.2500000 ) 12 Al tau( 12) = ( 0.5000000 0.0000000 0.7500000 ) 13 O tau( 13) = ( 0.1366004 0.4337997 0.1489998 ) 14 O tau( 14) = ( 0.8633996 0.5662003 0.1489998 ) 15 O tau( 15) = ( 0.8633996 0.4337997 0.8510002 ) 16 O tau( 16) = ( 0.1366004 0.5662003 0.8510002 ) 17 O tau( 17) = ( 0.1489998 0.1366004 0.4337997 ) 18 O tau( 18) = ( 0.1489998 0.8633996 0.5662003 ) 19 O tau( 19) = ( 0.8510002 0.8633996 0.4337997 ) 20 O tau( 20) = ( 0.8510002 0.1366004 0.5662003 ) 21 O tau( 21) = ( 0.4337997 0.1489998 0.1366004 ) 22 O tau( 22) = ( 0.5662003 0.1489998 0.8633996 ) 23 O tau( 23) = ( 0.4337997 0.8510002 0.8633996 ) 24 O tau( 24) = ( 0.5662003 0.8510002 0.1366004 ) 25 O tau( 25) = ( 0.9337997 0.6366004 0.6489998 ) 26 O tau( 26) = ( 0.0662003 0.3633996 0.6489998 ) 27 O tau( 27) = ( 0.9337997 0.3633996 0.3510002 ) 28 O tau( 28) = ( 0.0662003 0.6366004 0.3510002 ) 29 O tau( 29) = ( 0.6366004 0.6489998 0.9337997 ) 30 O tau( 30) = ( 0.3633996 0.6489998 0.0662003 ) 31 O tau( 31) = ( 0.3633996 0.3510002 0.9337997 ) 32 O tau( 32) = ( 0.6366004 0.3510002 0.0662003 ) 33 O tau( 33) = ( 0.6489998 0.9337997 0.6366004 ) 34 O tau( 34) = ( 0.6489998 0.0662003 0.3633996 ) 35 O tau( 35) = ( 0.3510002 0.9337997 0.3633996 ) 36 O tau( 36) = ( 0.3510002 0.0662003 0.6366004 ) number of k points= 4 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.7500000 k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.7500000 k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.2500000 cryst. coord. k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.7500000 k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.7500000 k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.2500000 Dense grid: 223135 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.91 Mb ( 6984, 93) NL pseudopotentials 8.95 Mb ( 6984, 84) Each V/rho on FFT grid 1.63 Mb ( 106875) Each G-vector array 0.43 Mb ( 55786) G-vector shells 0.01 Mb ( 1180) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 39.64 Mb ( 6984, 372) Each subspace H/S matrix 2.11 Mb ( 372, 372) Each matrix 0.12 Mb ( 84, 93) Arrays for rho mixing 13.05 Mb ( 106875, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.087473 starting charge 143.99997, renormalised to 186.00000 negative rho (up, down): 1.130E-01 0.000E+00 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 86.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 7.884E-04 0.000E+00 total cpu time spent up to now is 44.9 secs total energy = -770.77548699 Ry Harris-Foulkes estimate = -859.29882782 Ry estimated scf accuracy < 119.88789436 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 4.373E-04 0.000E+00 total cpu time spent up to now is 88.2 secs total energy = -811.53004461 Ry Harris-Foulkes estimate = -845.62946254 Ry estimated scf accuracy < 64.31812600 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 2.481E-04 0.000E+00 total cpu time spent up to now is 113.3 secs total energy = -821.85250258 Ry Harris-Foulkes estimate = -822.06587335 Ry estimated scf accuracy < 0.73824276 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 2.0 negative rho (up, down): 1.372E-06 0.000E+00 total cpu time spent up to now is 131.9 secs total energy = -821.84372413 Ry Harris-Foulkes estimate = -821.93158572 Ry estimated scf accuracy < 0.20496889 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.0 total cpu time spent up to now is 154.6 secs total energy = -821.87443940 Ry Harris-Foulkes estimate = -821.88291052 Ry estimated scf accuracy < 0.01668391 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 8.0 total cpu time spent up to now is 188.7 secs total energy = -821.88966052 Ry Harris-Foulkes estimate = -821.89194388 Ry estimated scf accuracy < 0.16606699 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 202.9 secs total energy = -821.88874001 Ry Harris-Foulkes estimate = -821.88969131 Ry estimated scf accuracy < 0.15996055 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 217.1 secs total energy = -821.86909825 Ry Harris-Foulkes estimate = -821.88875110 Ry estimated scf accuracy < 0.15700218 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 7.2 total cpu time spent up to now is 238.1 secs total energy = -821.89759366 Ry Harris-Foulkes estimate = -821.90382181 Ry estimated scf accuracy < 0.31913647 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 252.3 secs total energy = -821.83667870 Ry Harris-Foulkes estimate = -821.89766193 Ry estimated scf accuracy < 0.30678128 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 6.8 total cpu time spent up to now is 288.7 secs total energy = -821.92354508 Ry Harris-Foulkes estimate = -821.93238094 Ry estimated scf accuracy < 0.49802042 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 302.9 secs total energy = -821.86524137 Ry Harris-Foulkes estimate = -821.92360100 Ry estimated scf accuracy < 0.47654364 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 6.8 total cpu time spent up to now is 334.4 secs total energy = -821.89120018 Ry Harris-Foulkes estimate = -821.89033194 Ry estimated scf accuracy < 0.11093308 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 348.6 secs total energy = -821.88392115 Ry Harris-Foulkes estimate = -821.89122849 Ry estimated scf accuracy < 0.11349446 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 362.8 secs total energy = -821.87742416 Ry Harris-Foulkes estimate = -821.88405307 Ry estimated scf accuracy < 0.09590505 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 6.2 total cpu time spent up to now is 380.8 secs total energy = -821.89017341 Ry Harris-Foulkes estimate = -821.89564283 Ry estimated scf accuracy < 0.23267337 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 395.0 secs total energy = -821.88692021 Ry Harris-Foulkes estimate = -821.89022036 Ry estimated scf accuracy < 0.21967703 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 409.3 secs total energy = -821.89216920 Ry Harris-Foulkes estimate = -821.88695901 Ry estimated scf accuracy < 0.20979239 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 423.5 secs total energy = -821.90106144 Ry Harris-Foulkes estimate = -821.89220239 Ry estimated scf accuracy < 0.22040892 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 437.7 secs total energy = -821.89666028 Ry Harris-Foulkes estimate = -821.90115375 Ry estimated scf accuracy < 0.24290909 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 452.0 secs total energy = -821.88385430 Ry Harris-Foulkes estimate = -821.89668819 Ry estimated scf accuracy < 0.23419383 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 466.2 secs total energy = -821.88154195 Ry Harris-Foulkes estimate = -821.88404730 Ry estimated scf accuracy < 0.20325856 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 480.4 secs total energy = -821.87872305 Ry Harris-Foulkes estimate = -821.88162375 Ry estimated scf accuracy < 0.19446153 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 2.5 total cpu time spent up to now is 495.2 secs total energy = -821.83155555 Ry Harris-Foulkes estimate = -821.87932110 Ry estimated scf accuracy < 0.16011338 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 6.8 total cpu time spent up to now is 536.6 secs total energy = -821.93321151 Ry Harris-Foulkes estimate = -821.97683047 Ry estimated scf accuracy < 0.69834813 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 5.0 total cpu time spent up to now is 554.9 secs total energy = -821.88670736 Ry Harris-Foulkes estimate = -821.93546836 Ry estimated scf accuracy < 0.51403179 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 6.0 total cpu time spent up to now is 581.2 secs total energy = -821.89364023 Ry Harris-Foulkes estimate = -821.89298016 Ry estimated scf accuracy < 0.17820818 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 595.5 secs total energy = -821.89109103 Ry Harris-Foulkes estimate = -821.89366792 Ry estimated scf accuracy < 0.18020627 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 609.7 secs total energy = -821.88753356 Ry Harris-Foulkes estimate = -821.89110123 Ry estimated scf accuracy < 0.17474543 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 623.9 secs total energy = -821.89024678 Ry Harris-Foulkes estimate = -821.88756787 Ry estimated scf accuracy < 0.16414268 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 638.1 secs total energy = -821.88973364 Ry Harris-Foulkes estimate = -821.89026681 Ry estimated scf accuracy < 0.16964705 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 652.4 secs total energy = -821.88840699 Ry Harris-Foulkes estimate = -821.88973580 Ry estimated scf accuracy < 0.16878947 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 666.6 secs total energy = -821.84101484 Ry Harris-Foulkes estimate = -821.88841273 Ry estimated scf accuracy < 0.16534141 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 6.5 total cpu time spent up to now is 703.9 secs total energy = -821.94893788 Ry Harris-Foulkes estimate = -821.96308425 Ry estimated scf accuracy < 0.62751253 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 718.1 secs total energy = -821.89510079 Ry Harris-Foulkes estimate = -821.94902173 Ry estimated scf accuracy < 0.59576278 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 5.8 total cpu time spent up to now is 743.0 secs total energy = -821.88778428 Ry Harris-Foulkes estimate = -821.90120425 Ry estimated scf accuracy < 0.29851257 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 757.2 secs total energy = -821.88259607 Ry Harris-Foulkes estimate = -821.88802088 Ry estimated scf accuracy < 0.26390571 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 2.5 total cpu time spent up to now is 772.0 secs total energy = -821.88100262 Ry Harris-Foulkes estimate = -821.88312513 Ry estimated scf accuracy < 0.22231880 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 786.3 secs total energy = -821.88024020 Ry Harris-Foulkes estimate = -821.88107858 Ry estimated scf accuracy < 0.21523002 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 800.5 secs total energy = -821.88149395 Ry Harris-Foulkes estimate = -821.88029825 Ry estimated scf accuracy < 0.21071153 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 814.8 secs total energy = -821.88397627 Ry Harris-Foulkes estimate = -821.88153729 Ry estimated scf accuracy < 0.21157906 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 829.0 secs total energy = -821.79151522 Ry Harris-Foulkes estimate = -821.88400647 Ry estimated scf accuracy < 0.21616511 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 6.8 total cpu time spent up to now is 872.4 secs total energy = -821.98051843 Ry Harris-Foulkes estimate = -822.06860026 Ry estimated scf accuracy < 1.01976515 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 5.0 total cpu time spent up to now is 898.0 secs total energy = -821.89624579 Ry Harris-Foulkes estimate = -821.98470148 Ry estimated scf accuracy < 0.71611145 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 5.8 total cpu time spent up to now is 930.4 secs total energy = -821.90564533 Ry Harris-Foulkes estimate = -821.90505590 Ry estimated scf accuracy < 0.32940426 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 944.7 secs total energy = -821.90470888 Ry Harris-Foulkes estimate = -821.90566555 Ry estimated scf accuracy < 0.33101283 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 959.0 secs total energy = -821.88881104 Ry Harris-Foulkes estimate = -821.90471283 Ry estimated scf accuracy < 0.32947186 Ry iteration # 48 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 973.3 secs total energy = -821.88601438 Ry Harris-Foulkes estimate = -821.88902702 Ry estimated scf accuracy < 0.29032704 Ry iteration # 49 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 987.6 secs total energy = -821.88177994 Ry Harris-Foulkes estimate = -821.88611677 Ry estimated scf accuracy < 0.28059133 Ry iteration # 50 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1001.9 secs total energy = -821.87984263 Ry Harris-Foulkes estimate = -821.88188233 Ry estimated scf accuracy < 0.26757586 Ry iteration # 51 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1016.7 secs total energy = -821.80067012 Ry Harris-Foulkes estimate = -821.88056469 Ry estimated scf accuracy < 0.22774266 Ry iteration # 52 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 6.8 total cpu time spent up to now is 1060.4 secs total energy = -821.98978302 Ry Harris-Foulkes estimate = -822.03202482 Ry estimated scf accuracy < 0.87825761 Ry iteration # 53 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 2.5 total cpu time spent up to now is 1075.1 secs total energy = -821.95322635 Ry Harris-Foulkes estimate = -821.99034562 Ry estimated scf accuracy < 0.77722034 Ry iteration # 54 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 4.2 total cpu time spent up to now is 1094.2 secs total energy = -821.90977143 Ry Harris-Foulkes estimate = -821.95578732 Ry estimated scf accuracy < 0.59534958 Ry iteration # 55 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 5.8 total cpu time spent up to now is 1113.5 secs total energy = -821.90574689 Ry Harris-Foulkes estimate = -821.91260959 Ry estimated scf accuracy < 0.38726254 Ry iteration # 56 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1127.8 secs total energy = -821.88181220 Ry Harris-Foulkes estimate = -821.90585660 Ry estimated scf accuracy < 0.37034360 Ry iteration # 57 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 8.5 total cpu time spent up to now is 1146.4 secs total energy = -821.88838678 Ry Harris-Foulkes estimate = -821.88810264 Ry estimated scf accuracy < 0.02238197 Ry iteration # 58 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1160.7 secs total energy = -821.89016714 Ry Harris-Foulkes estimate = -821.88844088 Ry estimated scf accuracy < 0.02268740 Ry iteration # 59 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1175.0 secs total energy = -821.89146219 Ry Harris-Foulkes estimate = -821.89020803 Ry estimated scf accuracy < 0.02700100 Ry iteration # 60 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1189.2 secs total energy = -821.88680657 Ry Harris-Foulkes estimate = -821.89151814 Ry estimated scf accuracy < 0.03061141 Ry iteration # 61 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1203.5 secs total energy = -821.87787383 Ry Harris-Foulkes estimate = -821.88706053 Ry estimated scf accuracy < 0.02055076 Ry iteration # 62 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 6.5 total cpu time spent up to now is 1232.7 secs total energy = -821.90903330 Ry Harris-Foulkes estimate = -821.92936172 Ry estimated scf accuracy < 0.48847541 Ry iteration # 63 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.8 total cpu time spent up to now is 1247.2 secs total energy = -821.87045346 Ry Harris-Foulkes estimate = -821.90936921 Ry estimated scf accuracy < 0.43605127 Ry iteration # 64 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 6.5 total cpu time spent up to now is 1273.1 secs total energy = -821.88767202 Ry Harris-Foulkes estimate = -821.88856622 Ry estimated scf accuracy < 0.03113866 Ry iteration # 65 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1287.4 secs total energy = -821.87768416 Ry Harris-Foulkes estimate = -821.88770506 Ry estimated scf accuracy < 0.02897927 Ry iteration # 66 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 6.5 total cpu time spent up to now is 1311.9 secs total energy = -821.89383465 Ry Harris-Foulkes estimate = -821.91730934 Ry estimated scf accuracy < 0.41876692 Ry iteration # 67 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 3.2 total cpu time spent up to now is 1327.2 secs total energy = -821.89466997 Ry Harris-Foulkes estimate = -821.89459559 Ry estimated scf accuracy < 0.33496324 Ry iteration # 68 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1341.5 secs total energy = -821.89022191 Ry Harris-Foulkes estimate = -821.89475195 Ry estimated scf accuracy < 0.33310788 Ry iteration # 69 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1355.8 secs total energy = -821.88640335 Ry Harris-Foulkes estimate = -821.89031535 Ry estimated scf accuracy < 0.31779282 Ry iteration # 70 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1370.2 secs total energy = -821.88501956 Ry Harris-Foulkes estimate = -821.88650780 Ry estimated scf accuracy < 0.30543931 Ry iteration # 71 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1384.5 secs total energy = -821.90755199 Ry Harris-Foulkes estimate = -821.88510259 Ry estimated scf accuracy < 0.29927382 Ry iteration # 72 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1398.8 secs total energy = -821.92112198 Ry Harris-Foulkes estimate = -821.90791976 Ry estimated scf accuracy < 0.35003738 Ry iteration # 73 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 2.5 total cpu time spent up to now is 1414.0 secs total energy = -821.92124398 Ry Harris-Foulkes estimate = -821.92208451 Ry estimated scf accuracy < 0.42344107 Ry iteration # 74 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1428.2 secs total energy = -821.73323872 Ry Harris-Foulkes estimate = -821.92127278 Ry estimated scf accuracy < 0.42290118 Ry iteration # 75 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 7.0 total cpu time spent up to now is 1474.5 secs total energy = -822.06111443 Ry Harris-Foulkes estimate = -822.12228347 Ry estimated scf accuracy < 1.19389364 Ry iteration # 76 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1489.6 secs total energy = -821.98925349 Ry Harris-Foulkes estimate = -822.06227252 Ry estimated scf accuracy < 1.02762642 Ry iteration # 77 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 4.2 total cpu time spent up to now is 1515.7 secs total energy = -821.88572718 Ry Harris-Foulkes estimate = -821.99340613 Ry estimated scf accuracy < 0.74672550 Ry iteration # 78 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 5.8 total cpu time spent up to now is 1551.7 secs total energy = -821.88188219 Ry Harris-Foulkes estimate = -821.89848890 Ry estimated scf accuracy < 0.26312628 Ry iteration # 79 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 2.2 total cpu time spent up to now is 1566.6 secs total energy = -821.87885746 Ry Harris-Foulkes estimate = -821.88277607 Ry estimated scf accuracy < 0.18804304 Ry iteration # 80 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1580.8 secs total energy = -821.86500390 Ry Harris-Foulkes estimate = -821.87901177 Ry estimated scf accuracy < 0.17606555 Ry iteration # 81 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 7.2 total cpu time spent up to now is 1602.1 secs total energy = -821.89483972 Ry Harris-Foulkes estimate = -821.90451346 Ry estimated scf accuracy < 0.32403061 Ry iteration # 82 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1616.4 secs total energy = -821.88009836 Ry Harris-Foulkes estimate = -821.89493059 Ry estimated scf accuracy < 0.30237018 Ry iteration # 83 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 6.5 total cpu time spent up to now is 1634.5 secs total energy = -821.88779783 Ry Harris-Foulkes estimate = -821.88766675 Ry estimated scf accuracy < 0.00083025 Ry iteration # 84 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-07, avg # of iterations = 5.2 total cpu time spent up to now is 1650.3 secs total energy = -821.88755385 Ry Harris-Foulkes estimate = -821.88801244 Ry estimated scf accuracy < 0.00782600 Ry iteration # 85 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1664.6 secs total energy = -821.88726405 Ry Harris-Foulkes estimate = -821.88756082 Ry estimated scf accuracy < 0.00693990 Ry iteration # 86 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-07, avg # of iterations = 2.5 total cpu time spent up to now is 1679.9 secs total energy = -821.88766474 Ry Harris-Foulkes estimate = -821.88759739 Ry estimated scf accuracy < 0.00057526 Ry iteration # 87 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 8.2 total cpu time spent up to now is 1699.0 secs total energy = -821.88919357 Ry Harris-Foulkes estimate = -821.88894664 Ry estimated scf accuracy < 0.06483949 Ry iteration # 88 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1713.3 secs total energy = -821.88799158 Ry Harris-Foulkes estimate = -821.88919726 Ry estimated scf accuracy < 0.06546445 Ry iteration # 89 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1727.5 secs total energy = -821.87956718 Ry Harris-Foulkes estimate = -821.88799824 Ry estimated scf accuracy < 0.06274534 Ry iteration # 90 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 7.8 total cpu time spent up to now is 1770.7 secs total energy = -821.87912558 Ry Harris-Foulkes estimate = -821.89692784 Ry estimated scf accuracy < 0.25945633 Ry iteration # 91 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 12.0 total cpu time spent up to now is 1815.4 secs total energy = -821.88351494 Ry Harris-Foulkes estimate = -821.88817648 Ry estimated scf accuracy < 0.02123397 Ry iteration # 92 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 7.8 total cpu time spent up to now is 1858.0 secs total energy = -821.89438711 Ry Harris-Foulkes estimate = -821.89710676 Ry estimated scf accuracy < 0.26155427 Ry iteration # 93 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 2.2 total cpu time spent up to now is 1872.9 secs total energy = -821.88945072 Ry Harris-Foulkes estimate = -821.89440958 Ry estimated scf accuracy < 0.24957930 Ry iteration # 94 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 6.8 total cpu time spent up to now is 1895.8 secs total energy = -821.88780218 Ry Harris-Foulkes estimate = -821.89026435 Ry estimated scf accuracy < 0.11821625 Ry iteration # 95 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 6.2 total cpu time spent up to now is 1912.9 secs total energy = -821.88849842 Ry Harris-Foulkes estimate = -821.88826728 Ry estimated scf accuracy < 0.04457675 Ry iteration # 96 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 2.8 total cpu time spent up to now is 1928.3 secs total energy = -821.89032547 Ry Harris-Foulkes estimate = -821.88853675 Ry estimated scf accuracy < 0.04471309 Ry iteration # 97 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 7.2 total cpu time spent up to now is 1949.5 secs total energy = -821.88279855 Ry Harris-Foulkes estimate = -821.89130230 Ry estimated scf accuracy < 0.14835995 Ry iteration # 98 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 7.8 total cpu time spent up to now is 1985.5 secs total energy = -821.88843395 Ry Harris-Foulkes estimate = -821.88794801 Ry estimated scf accuracy < 0.02033787 Ry iteration # 99 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1999.7 secs total energy = -821.88793854 Ry Harris-Foulkes estimate = -821.88844140 Ry estimated scf accuracy < 0.02162302 Ry iteration #100 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2014.0 secs total energy = -821.88775877 Ry Harris-Foulkes estimate = -821.88794479 Ry estimated scf accuracy < 0.02059036 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SOD.save init_run : 5.92s CPU 6.01s WALL ( 1 calls) electrons : 1996.63s CPU 2017.98s WALL ( 1 calls) Called by init_run: wfcinit : 5.38s CPU 5.44s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 1896.11s CPU 1906.87s WALL ( 100 calls) sum_band : 94.92s CPU 95.37s WALL ( 100 calls) v_of_rho : 1.43s CPU 1.43s WALL ( 101 calls) v_h : 0.52s CPU 0.53s WALL ( 101 calls) v_xc : 0.90s CPU 0.90s WALL ( 101 calls) mix_rho : 3.77s CPU 3.77s WALL ( 100 calls) Called by c_bands: init_us_2 : 4.28s CPU 4.29s WALL ( 804 calls) cegterg : 1888.22s CPU 1898.81s WALL ( 400 calls) Called by sum_band: Called by *egterg: h_psi : 707.24s CPU 708.91s WALL ( 1684 calls) g_psi : 2.57s CPU 2.57s WALL ( 1280 calls) cdiaghg : 69.01s CPU 69.04s WALL ( 1680 calls) cegterg:over : 464.86s CPU 465.05s WALL ( 1280 calls) cegterg:upda : 297.59s CPU 297.70s WALL ( 1280 calls) cegterg:last : 201.72s CPU 201.80s WALL ( 428 calls) Called by h_psi: h_psi:vloc : 383.22s CPU 384.73s WALL ( 1684 calls) h_psi:vnl : 318.33s CPU 318.47s WALL ( 1684 calls) add_vuspsi : 162.40s CPU 162.46s WALL ( 1684 calls) General routines calbec : 155.93s CPU 156.01s WALL ( 1684 calls) fft : 1.42s CPU 1.43s WALL ( 404 calls) fftw : 396.24s CPU 397.86s WALL ( 220962 calls) davcio : 0.01s CPU 0.03s WALL ( 22 calls) Parallel routines fft_scatter : 145.15s CPU 146.23s WALL ( 221366 calls) PWSCF : 33m22.69s CPU 33m58.84s WALL This run was terminated on: 18: 9:14 11Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 2