Program PWSCF v.5.4.0 starts on 20Mar2017 at 18:44:33 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 129 54 15 6551 1790 266 Max 130 55 16 6554 1824 268 Sum 9297 3947 1101 471733 130375 19227 bravais-lattice index = 14 lattice parameter (alat) = 16.5931 a.u. unit-cell volume = 3199.1145 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 162.00 number of Kohn-Sham states= 194 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 424.0000 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)= 16.593092 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.509485 celldm(5)= -0.509485 celldm(6)= 0.018971 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.018971 0.999820 0.000000 ) a(3) = ( -0.509485 -0.499910 0.700368 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.018974 0.713911 ) b(2) = ( 0.000000 1.000180 0.713911 ) b(3) = ( 0.000000 0.000000 1.427822 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) Au 11.00 196.96660 Au( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5094854 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4999100 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5094854 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4999100 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2855644), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5711287), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500450 0.1784777), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500450 0.4640421), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500450 0.7496065), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500450 -0.3926510), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500450 -0.1070866), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000900 -0.3569555), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000900 -0.0713911), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000900 0.2141733), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0047435 0.1784777), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0047435 0.4640421), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0047435 0.7496065), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0047435 -0.3926510), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0047435 -0.1070866), wk = 0.0250000 k( 17) = ( 0.2500000 0.2453015 0.3569555), wk = 0.0250000 k( 18) = ( 0.2500000 0.2453015 0.6425198), wk = 0.0250000 k( 19) = ( 0.2500000 0.2453015 0.9280842), wk = 0.0250000 k( 20) = ( 0.2500000 0.2453015 -0.2141733), wk = 0.0250000 k( 21) = ( 0.2500000 0.2453015 0.0713911), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5048335 -0.1784777), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5048335 0.1070866), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5048335 0.3926510), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5048335 -0.7496065), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5048335 -0.4640421), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2547885 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2547885 0.2855644), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2547885 0.5711287), wk = 0.0500000 k( 30) = ( -0.5000000 0.0094871 -0.3569555), wk = 0.0125000 k( 31) = ( -0.5000000 0.0094871 -0.0713911), wk = 0.0250000 k( 32) = ( -0.5000000 0.0094871 0.2141733), wk = 0.0250000 k( 33) = ( -0.5000000 0.2595321 -0.1784777), wk = 0.0250000 k( 34) = ( -0.5000000 0.2595321 0.1070866), wk = 0.0250000 k( 35) = ( -0.5000000 0.2595321 0.3926510), wk = 0.0250000 k( 36) = ( -0.5000000 0.2595321 -0.7496065), wk = 0.0250000 k( 37) = ( -0.5000000 0.2595321 -0.4640421), wk = 0.0250000 k( 38) = ( -0.5000000 -0.4906029 -0.7139109), wk = 0.0125000 k( 39) = ( -0.5000000 -0.4906029 -0.4283465), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4906029 -0.1427822), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 471733 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 130375 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.40 Mb ( 474, 194) NL pseudopotentials 1.53 Mb ( 237, 424) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 6552) G-vector shells 0.02 Mb ( 3065) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.61 Mb ( 474, 776) Each subspace H/S matrix 0.25 Mb ( 129, 129) Each matrix 2.51 Mb ( 424, 2, 194) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 161.98347, renormalised to 162.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 29.2 secs per-process dynamical memory: 11.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.53E-04, avg # of iterations = 1.9 total cpu time spent up to now is 142.3 secs total energy = -1226.45153808 Ry Harris-Foulkes estimate = -1227.16793155 Ry estimated scf accuracy < 0.90480496 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 4.0 total cpu time spent up to now is 227.3 secs total energy = -1226.54008630 Ry Harris-Foulkes estimate = -1227.61234526 Ry estimated scf accuracy < 2.60989830 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 2.4 total cpu time spent up to now is 292.5 secs total energy = -1226.88032265 Ry Harris-Foulkes estimate = -1227.02672442 Ry estimated scf accuracy < 2.81659504 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 351.5 secs total energy = -1226.87355108 Ry Harris-Foulkes estimate = -1227.05337252 Ry estimated scf accuracy < 6.60038249 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 410.0 secs total energy = -1226.96043881 Ry Harris-Foulkes estimate = -1226.97402287 Ry estimated scf accuracy < 0.06003098 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-05, avg # of iterations = 4.3 total cpu time spent up to now is 498.2 secs total energy = -1226.78401021 Ry Harris-Foulkes estimate = -1227.09953462 Ry estimated scf accuracy < 22.63584237 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-05, avg # of iterations = 3.1 total cpu time spent up to now is 573.4 secs total energy = -1226.96922450 Ry Harris-Foulkes estimate = -1226.97208440 Ry estimated scf accuracy < 0.04871643 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 2.0 total cpu time spent up to now is 633.4 secs total energy = -1226.96678932 Ry Harris-Foulkes estimate = -1226.97658911 Ry estimated scf accuracy < 0.43477380 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 2.0 total cpu time spent up to now is 693.1 secs total energy = -1226.97155043 Ry Harris-Foulkes estimate = -1226.97172835 Ry estimated scf accuracy < 0.00107380 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-07, avg # of iterations = 6.0 total cpu time spent up to now is 767.8 secs total energy = -1226.97070391 Ry Harris-Foulkes estimate = -1226.97261586 Ry estimated scf accuracy < 0.08327416 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-07, avg # of iterations = 3.0 total cpu time spent up to now is 834.2 secs total energy = -1226.97162679 Ry Harris-Foulkes estimate = -1226.97177487 Ry estimated scf accuracy < 0.00153521 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-07, avg # of iterations = 2.0 total cpu time spent up to now is 891.5 secs total energy = -1226.97169297 Ry Harris-Foulkes estimate = -1226.97173327 Ry estimated scf accuracy < 0.00020560 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 951.6 secs total energy = -1226.97169543 Ry Harris-Foulkes estimate = -1226.97172998 Ry estimated scf accuracy < 0.00107541 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1011.3 secs total energy = -1226.97170563 Ry Harris-Foulkes estimate = -1226.97172375 Ry estimated scf accuracy < 0.00043911 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1069.6 secs total energy = -1226.97169821 Ry Harris-Foulkes estimate = -1226.97172190 Ry estimated scf accuracy < 0.00046601 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.6 total cpu time spent up to now is 1136.9 secs total energy = -1226.97164043 Ry Harris-Foulkes estimate = -1226.97179120 Ry estimated scf accuracy < 0.00624428 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.4 total cpu time spent up to now is 1201.6 secs total energy = -1226.97171099 Ry Harris-Foulkes estimate = -1226.97171768 Ry estimated scf accuracy < 0.00017822 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1261.4 secs total energy = -1226.97168949 Ry Harris-Foulkes estimate = -1226.97174053 Ry estimated scf accuracy < 0.00230415 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1324.0 secs total energy = -1226.97170966 Ry Harris-Foulkes estimate = -1226.97172021 Ry estimated scf accuracy < 0.00041521 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1382.2 secs total energy = -1226.97170983 Ry Harris-Foulkes estimate = -1226.97172045 Ry estimated scf accuracy < 0.00031142 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1442.5 secs total energy = -1226.97171218 Ry Harris-Foulkes estimate = -1226.97171854 Ry estimated scf accuracy < 0.00018033 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 1.3 total cpu time spent up to now is 1496.6 secs total energy = -1226.97171488 Ry Harris-Foulkes estimate = -1226.97171572 Ry estimated scf accuracy < 0.00000326 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.5 total cpu time spent up to now is 1561.2 secs total energy = -1226.97171402 Ry Harris-Foulkes estimate = -1226.97171682 Ry estimated scf accuracy < 0.00005932 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1624.5 secs total energy = -1226.97171403 Ry Harris-Foulkes estimate = -1226.97171688 Ry estimated scf accuracy < 0.00009420 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.2 total cpu time spent up to now is 1678.8 secs total energy = -1226.97171481 Ry Harris-Foulkes estimate = -1226.97171609 Ry estimated scf accuracy < 0.00003725 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1731.4 secs total energy = -1226.97171450 Ry Harris-Foulkes estimate = -1226.97171601 Ry estimated scf accuracy < 0.00004323 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1790.8 secs total energy = -1226.97171061 Ry Harris-Foulkes estimate = -1226.97172044 Ry estimated scf accuracy < 0.00039715 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1849.3 secs total energy = -1226.97171466 Ry Harris-Foulkes estimate = -1226.97171605 Ry estimated scf accuracy < 0.00005250 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1908.6 secs total energy = -1226.97171184 Ry Harris-Foulkes estimate = -1226.97171911 Ry estimated scf accuracy < 0.00032984 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1966.3 secs total energy = -1226.97171492 Ry Harris-Foulkes estimate = -1226.97171597 Ry estimated scf accuracy < 0.00002687 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.2 total cpu time spent up to now is 2019.5 secs total energy = -1226.97171428 Ry Harris-Foulkes estimate = -1226.97171659 Ry estimated scf accuracy < 0.00007628 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.9 total cpu time spent up to now is 2077.9 secs total energy = -1226.97171433 Ry Harris-Foulkes estimate = -1226.97171652 Ry estimated scf accuracy < 0.00007113 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.2 total cpu time spent up to now is 2140.5 secs total energy = -1226.97171496 Ry Harris-Foulkes estimate = -1226.97171591 Ry estimated scf accuracy < 0.00001565 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2202.4 secs total energy = -1226.97171435 Ry Harris-Foulkes estimate = -1226.97171655 Ry estimated scf accuracy < 0.00008582 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2264.3 secs total energy = -1226.97171436 Ry Harris-Foulkes estimate = -1226.97171641 Ry estimated scf accuracy < 0.00005182 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2333.0 secs total energy = -1226.97171319 Ry Harris-Foulkes estimate = -1226.97171782 Ry estimated scf accuracy < 0.00018467 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2400.1 secs total energy = -1226.97171457 Ry Harris-Foulkes estimate = -1226.97171590 Ry estimated scf accuracy < 0.00003294 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2472.7 secs total energy = -1226.97170630 Ry Harris-Foulkes estimate = -1226.97172474 Ry estimated scf accuracy < 0.00083797 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2545.4 secs total energy = -1226.97171340 Ry Harris-Foulkes estimate = -1226.97171731 Ry estimated scf accuracy < 0.00016857 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2615.9 secs total energy = -1226.97171376 Ry Harris-Foulkes estimate = -1226.97171719 Ry estimated scf accuracy < 0.00008841 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2684.9 secs total energy = -1226.97171325 Ry Harris-Foulkes estimate = -1226.97171741 Ry estimated scf accuracy < 0.00012665 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2758.0 secs total energy = -1226.97170543 Ry Harris-Foulkes estimate = -1226.97172547 Ry estimated scf accuracy < 0.00090436 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2832.0 secs total energy = -1226.97171448 Ry Harris-Foulkes estimate = -1226.97171621 Ry estimated scf accuracy < 0.00002935 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2898.1 secs total energy = -1226.97171290 Ry Harris-Foulkes estimate = -1226.97171796 Ry estimated scf accuracy < 0.00019579 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2957.9 secs total energy = -1226.97171311 Ry Harris-Foulkes estimate = -1226.97171780 Ry estimated scf accuracy < 0.00014787 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3028.0 secs total energy = -1226.97171222 Ry Harris-Foulkes estimate = -1226.97171724 Ry estimated scf accuracy < 0.00014327 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3107.5 secs total energy = -1226.97169579 Ry Harris-Foulkes estimate = -1226.97173566 Ry estimated scf accuracy < 0.00161035 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3189.2 secs total energy = -1226.97171130 Ry Harris-Foulkes estimate = -1226.97171869 Ry estimated scf accuracy < 0.00029369 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3268.4 secs total energy = -1226.97169870 Ry Harris-Foulkes estimate = -1226.97173208 Ry estimated scf accuracy < 0.00148534 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3346.4 secs total energy = -1226.97171194 Ry Harris-Foulkes estimate = -1226.97171874 Ry estimated scf accuracy < 0.00018102 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3418.1 secs total energy = -1226.97170992 Ry Harris-Foulkes estimate = -1226.97172112 Ry estimated scf accuracy < 0.00036909 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3491.4 secs total energy = -1226.97170772 Ry Harris-Foulkes estimate = -1226.97172244 Ry estimated scf accuracy < 0.00063382 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3564.1 secs total energy = -1226.97171167 Ry Harris-Foulkes estimate = -1226.97171867 Ry estimated scf accuracy < 0.00013532 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3635.0 secs total energy = -1226.97170925 Ry Harris-Foulkes estimate = -1226.97172116 Ry estimated scf accuracy < 0.00041772 Ry iteration # 55 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3713.9 secs total energy = -1226.97170491 Ry Harris-Foulkes estimate = -1226.97172416 Ry estimated scf accuracy < 0.00053965 Ry iteration # 56 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3795.1 secs total energy = -1226.97168748 Ry Harris-Foulkes estimate = -1226.97174434 Ry estimated scf accuracy < 0.00225291 Ry iteration # 57 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3865.0 secs total energy = -1226.97170847 Ry Harris-Foulkes estimate = -1226.97171929 Ry estimated scf accuracy < 0.00030143 Ry iteration # 58 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3949.1 secs total energy = -1226.97165640 Ry Harris-Foulkes estimate = -1226.97177506 Ry estimated scf accuracy < 0.00529389 Ry iteration # 59 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.1 total cpu time spent up to now is 4036.3 secs total energy = -1226.97170057 Ry Harris-Foulkes estimate = -1226.97172858 Ry estimated scf accuracy < 0.00117192 Ry iteration # 60 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4117.7 secs total energy = -1226.97170249 Ry Harris-Foulkes estimate = -1226.97172817 Ry estimated scf accuracy < 0.00071616 Ry iteration # 61 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4194.0 secs total energy = -1226.97170022 Ry Harris-Foulkes estimate = -1226.97172813 Ry estimated scf accuracy < 0.00078202 Ry iteration # 62 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.9 total cpu time spent up to now is 4284.3 secs total energy = -1226.97162217 Ry Harris-Foulkes estimate = -1226.97180821 Ry estimated scf accuracy < 0.00837641 Ry iteration # 63 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.8 total cpu time spent up to now is 4373.6 secs total energy = -1226.97170327 Ry Harris-Foulkes estimate = -1226.97172538 Ry estimated scf accuracy < 0.00047360 Ry iteration # 64 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4452.7 secs total energy = -1226.97169412 Ry Harris-Foulkes estimate = -1226.97173527 Ry estimated scf accuracy < 0.00137956 Ry iteration # 65 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 4542.1 secs total energy = -1226.97168772 Ry Harris-Foulkes estimate = -1226.97174369 Ry estimated scf accuracy < 0.00190222 Ry iteration # 66 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4624.3 secs total energy = -1226.97168732 Ry Harris-Foulkes estimate = -1226.97173089 Ry estimated scf accuracy < 0.00124513 Ry iteration # 67 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 4713.5 secs total energy = -1226.97151893 Ry Harris-Foulkes estimate = -1226.97191695 Ry estimated scf accuracy < 0.01608379 Ry iteration # 68 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 4797.0 secs total energy = -1226.97166858 Ry Harris-Foulkes estimate = -1226.97175309 Ry estimated scf accuracy < 0.00337891 Ry iteration # 69 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 4892.0 secs total energy = -1226.97153469 Ry Harris-Foulkes estimate = -1226.97189320 Ry estimated scf accuracy < 0.01556646 Ry iteration # 70 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 4990.9 secs total energy = -1226.97166309 Ry Harris-Foulkes estimate = -1226.97176407 Ry estimated scf accuracy < 0.00303401 Ry iteration # 71 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5082.9 secs total energy = -1226.97165409 Ry Harris-Foulkes estimate = -1226.97177818 Ry estimated scf accuracy < 0.00370878 Ry iteration # 72 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5176.1 secs total energy = -1226.97162485 Ry Harris-Foulkes estimate = -1226.97179773 Ry estimated scf accuracy < 0.00737223 Ry iteration # 73 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.1 total cpu time spent up to now is 5270.9 secs total energy = -1226.97165721 Ry Harris-Foulkes estimate = -1226.97176894 Ry estimated scf accuracy < 0.00268283 Ry iteration # 74 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5364.2 secs total energy = -1226.97164612 Ry Harris-Foulkes estimate = -1226.97177671 Ry estimated scf accuracy < 0.00385243 Ry iteration # 75 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5464.0 secs total energy = -1226.97154970 Ry Harris-Foulkes estimate = -1226.97184671 Ry estimated scf accuracy < 0.00922201 Ry iteration # 76 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5573.0 secs total energy = -1226.97112299 Ry Harris-Foulkes estimate = -1226.97232557 Ry estimated scf accuracy < 0.04801229 Ry iteration # 77 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5670.4 secs total energy = -1226.97160234 Ry Harris-Foulkes estimate = -1226.97178726 Ry estimated scf accuracy < 0.00565154 Ry iteration # 78 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5776.4 secs total energy = -1226.97095905 Ry Harris-Foulkes estimate = -1226.97248085 Ry estimated scf accuracy < 0.06548415 Ry iteration # 79 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5887.6 secs total energy = -1226.97149182 Ry Harris-Foulkes estimate = -1226.97191470 Ry estimated scf accuracy < 0.01706361 Ry iteration # 80 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5999.4 secs total energy = -1226.97148992 Ry Harris-Foulkes estimate = -1226.97193773 Ry estimated scf accuracy < 0.01403936 Ry iteration # 81 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 6097.4 secs total energy = -1226.97150978 Ry Harris-Foulkes estimate = -1226.97188180 Ry estimated scf accuracy < 0.00923492 Ry iteration # 82 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 6207.0 secs total energy = -1226.97038974 Ry Harris-Foulkes estimate = -1226.97302112 Ry estimated scf accuracy < 0.11608667 Ry iteration # 83 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.9 total cpu time spent up to now is 6316.2 secs total energy = -1226.97137481 Ry Harris-Foulkes estimate = -1226.97202308 Ry estimated scf accuracy < 0.01835439 Ry iteration # 84 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 6419.8 secs total energy = -1226.97132629 Ry Harris-Foulkes estimate = -1226.97206172 Ry estimated scf accuracy < 0.01937762 Ry iteration # 85 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 5.0 total cpu time spent up to now is 6527.7 secs total energy = -1226.97091420 Ry Harris-Foulkes estimate = -1226.97253398 Ry estimated scf accuracy < 0.06085303 Ry iteration # 86 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 6622.9 secs total energy = -1226.97125087 Ry Harris-Foulkes estimate = -1226.97198376 Ry estimated scf accuracy < 0.02196398 Ry iteration # 87 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 5.0 total cpu time spent up to now is 6736.6 secs total energy = -1226.96866431 Ry Harris-Foulkes estimate = -1226.97482689 Ry estimated scf accuracy < 0.24508383 Ry iteration # 88 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 5.0 total cpu time spent up to now is 6849.8 secs total energy = -1226.97083618 Ry Harris-Foulkes estimate = -1226.97244634 Ry estimated scf accuracy < 0.06349070 Ry iteration # 89 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 5.0 total cpu time spent up to now is 6959.9 secs total energy = -1226.96879950 Ry Harris-Foulkes estimate = -1226.97451381 Ry estimated scf accuracy < 0.23425249 Ry iteration # 90 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 5.4 total cpu time spent up to now is 7076.8 secs total energy = -1226.96988269 Ry Harris-Foulkes estimate = -1226.97345581 Ry estimated scf accuracy < 0.12661425 Ry iteration # 91 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.4 total cpu time spent up to now is 7186.6 secs total energy = -1226.97016423 Ry Harris-Foulkes estimate = -1226.97333183 Ry estimated scf accuracy < 0.08555430 Ry iteration # 92 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 5.0 total cpu time spent up to now is 7297.6 secs total energy = -1226.96952557 Ry Harris-Foulkes estimate = -1226.97373923 Ry estimated scf accuracy < 0.17564033 Ry iteration # 93 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 5.4 total cpu time spent up to now is 7414.0 secs total energy = -1226.96999644 Ry Harris-Foulkes estimate = -1226.97336256 Ry estimated scf accuracy < 0.10464658 Ry iteration # 94 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.1 total cpu time spent up to now is 7507.0 secs total energy = -1226.97054629 Ry Harris-Foulkes estimate = -1226.97274444 Ry estimated scf accuracy < 0.04877235 Ry iteration # 95 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 5.3 total cpu time spent up to now is 7623.0 secs total energy = -1226.96730007 Ry Harris-Foulkes estimate = -1226.97481267 Ry estimated scf accuracy < 0.24421479 Ry iteration # 96 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 6.7 total cpu time spent up to now is 7765.1 secs total energy = -1226.94448936 Ry Harris-Foulkes estimate = -1226.99863972 Ry estimated scf accuracy < 2.41556076 Ry iteration # 97 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 6.0 total cpu time spent up to now is 7903.4 secs total energy = -1226.96821589 Ry Harris-Foulkes estimate = -1226.97416037 Ry estimated scf accuracy < 0.19257284 Ry iteration # 98 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 6.0 total cpu time spent up to now is 8036.6 secs total energy = -1226.95484282 Ry Harris-Foulkes estimate = -1226.98851941 Ry estimated scf accuracy < 1.40444621 Ry iteration # 99 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 5.8 total cpu time spent up to now is 8160.7 secs total energy = -1226.96613261 Ry Harris-Foulkes estimate = -1226.97675205 Ry estimated scf accuracy < 0.39365936 Ry iteration #100 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 6.1 total cpu time spent up to now is 8291.8 secs total energy = -1226.96536200 Ry Harris-Foulkes estimate = -1226.97800783 Ry estimated scf accuracy < 0.45113552 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl4AuSe3.save init_run : 38.05s CPU 25.66s WALL ( 1 calls) electrons : 10542.11s CPU 8262.81s WALL ( 1 calls) Called by init_run: wfcinit : 34.98s CPU 23.75s WALL ( 1 calls) potinit : 0.58s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 8502.89s CPU 7186.61s WALL ( 101 calls) sum_band : 1940.01s CPU 1019.22s WALL ( 101 calls) v_of_rho : 6.90s CPU 3.50s WALL ( 101 calls) v_h : 0.58s CPU 0.30s WALL ( 101 calls) v_xc : 6.32s CPU 3.20s WALL ( 101 calls) newd : 82.42s CPU 48.06s WALL ( 101 calls) mix_rho : 5.75s CPU 2.95s WALL ( 101 calls) Called by c_bands: init_us_2 : 16.37s CPU 8.66s WALL ( 8120 calls) cegterg : 8274.66s CPU 7067.50s WALL ( 4040 calls) Called by sum_band: sum_band:bec : 183.36s CPU 93.07s WALL ( 4040 calls) addusdens : 45.87s CPU 29.46s WALL ( 101 calls) Called by *egterg: h_psi : 5312.47s CPU 4139.82s WALL ( 17848 calls) s_psi : 351.10s CPU 347.18s WALL ( 17848 calls) g_psi : 4.59s CPU 4.86s WALL ( 13768 calls) cdiaghg : 1766.10s CPU 1771.23s WALL ( 17768 calls) cegterg:over : 334.20s CPU 333.34s WALL ( 13768 calls) cegterg:upda : 205.09s CPU 204.29s WALL ( 13768 calls) cegterg:last : 111.50s CPU 111.18s WALL ( 4700 calls) cdiaghg:chol : 65.72s CPU 67.57s WALL ( 17768 calls) cdiaghg:inve : 57.96s CPU 58.09s WALL ( 17768 calls) cdiaghg:para : 121.20s CPU 123.00s WALL ( 35536 calls) Called by h_psi: h_psi:vloc : 4669.04s CPU 3531.30s WALL ( 17848 calls) h_psi:vnl : 634.79s CPU 600.80s WALL ( 17848 calls) add_vuspsi : 305.45s CPU 293.66s WALL ( 17848 calls) General routines calbec : 574.63s CPU 432.19s WALL ( 21888 calls) fft : 25.32s CPU 13.07s WALL ( 3133 calls) ffts : 2.03s CPU 1.03s WALL ( 808 calls) fftw : 5674.67s CPU 3993.49s WALL (11129448 calls) interpolate : 6.57s CPU 3.39s WALL ( 808 calls) davcio : 0.05s CPU 0.94s WALL ( 58 calls) Parallel routines fft_scatter : 4194.16s CPU 3129.28s WALL (11133389 calls) PWSCF : 2h56m CPU 2h18m WALL This run was terminated on: 21: 2:50 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=