Program PWSCF v.5.1.1 starts on 26Oct2015 at 5:39:38 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 50 37 10 1718 1097 171 Max 51 38 11 1722 1115 176 Sum 2407 1799 525 82559 53095 8345 bravais-lattice index = 14 lattice parameter (alat) = 11.3734 a.u. unit-cell volume = 1299.1711 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.373361 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.250756 celldm(5)= -0.250756 celldm(6)= -0.250756 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.250756 0.968050 0.000000 ) a(3) = ( -0.250756 -0.323986 0.912225 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.259032 0.366882 ) b(2) = ( 0.000000 1.033004 0.366882 ) b(3) = ( 0.000000 0.000000 1.096221 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Tl read from file: /home/autes/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. # 3 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Sb 5.00 121.76000 Sb( 1.00) No symmetry found 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2192442), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4384883), wk = 0.0160000 k( 4) = ( 0.0000000 0.2066008 0.0733764), wk = 0.0160000 k( 5) = ( 0.0000000 0.2066008 0.2926206), wk = 0.0160000 k( 6) = ( 0.0000000 0.2066008 0.5118648), wk = 0.0160000 k( 7) = ( 0.0000000 0.2066008 -0.3651119), wk = 0.0160000 k( 8) = ( 0.0000000 0.2066008 -0.1458677), wk = 0.0160000 k( 9) = ( 0.0000000 0.4132017 0.1467529), wk = 0.0160000 k( 10) = ( 0.0000000 0.4132017 0.3659970), wk = 0.0160000 k( 11) = ( 0.0000000 0.4132017 0.5852412), wk = 0.0160000 k( 12) = ( 0.0000000 0.4132017 -0.2917355), wk = 0.0160000 k( 13) = ( 0.0000000 0.4132017 -0.0724913), wk = 0.0160000 k( 14) = ( 0.2000000 0.0518064 0.0733764), wk = 0.0160000 k( 15) = ( 0.2000000 0.0518064 0.2926206), wk = 0.0160000 k( 16) = ( 0.2000000 0.0518064 0.5118648), wk = 0.0160000 k( 17) = ( 0.2000000 0.0518064 -0.3651119), wk = 0.0160000 k( 18) = ( 0.2000000 0.0518064 -0.1458677), wk = 0.0160000 k( 19) = ( 0.2000000 0.2584073 0.1467529), wk = 0.0160000 k( 20) = ( 0.2000000 0.2584073 0.3659970), wk = 0.0160000 k( 21) = ( 0.2000000 0.2584073 0.5852412), wk = 0.0160000 k( 22) = ( 0.2000000 0.2584073 -0.2917355), wk = 0.0160000 k( 23) = ( 0.2000000 0.2584073 -0.0724913), wk = 0.0160000 k( 24) = ( 0.2000000 0.4650081 0.2201293), wk = 0.0160000 k( 25) = ( 0.2000000 0.4650081 0.4393735), wk = 0.0160000 k( 26) = ( 0.2000000 0.4650081 0.6586176), wk = 0.0160000 k( 27) = ( 0.2000000 0.4650081 -0.2183591), wk = 0.0160000 k( 28) = ( 0.2000000 0.4650081 0.0008851), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3613952 -0.0733764), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3613952 0.1458677), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3613952 0.3651119), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3613952 -0.5118648), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3613952 -0.2926206), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1547944 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1547944 0.2192442), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1547944 0.4384883), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1547944 -0.4384883), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1547944 -0.2192442), wk = 0.0160000 k( 39) = ( 0.4000000 0.1036129 0.1467529), wk = 0.0160000 k( 40) = ( 0.4000000 0.1036129 0.3659970), wk = 0.0160000 k( 41) = ( 0.4000000 0.1036129 0.5852412), wk = 0.0160000 k( 42) = ( 0.4000000 0.1036129 -0.2917355), wk = 0.0160000 k( 43) = ( 0.4000000 0.1036129 -0.0724913), wk = 0.0160000 k( 44) = ( 0.4000000 0.3102137 0.2201293), wk = 0.0160000 k( 45) = ( 0.4000000 0.3102137 0.4393735), wk = 0.0160000 k( 46) = ( 0.4000000 0.3102137 0.6586176), wk = 0.0160000 k( 47) = ( 0.4000000 0.3102137 -0.2183591), wk = 0.0160000 k( 48) = ( 0.4000000 0.3102137 0.0008851), wk = 0.0160000 k( 49) = ( 0.4000000 0.5168146 0.2935057), wk = 0.0160000 k( 50) = ( 0.4000000 0.5168146 0.5127499), wk = 0.0160000 k( 51) = ( 0.4000000 0.5168146 0.7319941), wk = 0.0160000 k( 52) = ( 0.4000000 0.5168146 -0.1449826), wk = 0.0160000 k( 53) = ( 0.4000000 0.5168146 0.0742615), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3095888 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3095888 0.2192442), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3095888 0.4384883), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3095888 -0.4384883), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3095888 -0.2192442), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1029880 0.0733764), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1029880 0.2926206), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1029880 0.5118648), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1029880 -0.3651119), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1029880 -0.1458677), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 82559 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 53095 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 288, 74) NL pseudopotentials 0.52 Mb ( 144, 238) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1720) G-vector shells 0.01 Mb ( 1442) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.30 Mb ( 288, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.54 Mb ( 238, 2, 74) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 61.99337, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 51.9 secs per-process dynamical memory: 69.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 125.9 secs total energy = -431.96103494 Ry Harris-Foulkes estimate = -432.15117443 Ry estimated scf accuracy < 0.45393022 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 162.7 secs total energy = -432.00454939 Ry Harris-Foulkes estimate = -432.03005731 Ry estimated scf accuracy < 0.08828887 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 4.8 total cpu time spent up to now is 219.3 secs total energy = -431.63494336 Ry Harris-Foulkes estimate = -432.25078124 Ry estimated scf accuracy < 52.56015148 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 3.0 negative rho (up, down): 2.573E-05 0.000E+00 total cpu time spent up to now is 264.5 secs total energy = -432.02119623 Ry Harris-Foulkes estimate = -432.02476404 Ry estimated scf accuracy < 0.03355354 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.41E-05, avg # of iterations = 2.8 negative rho (up, down): 2.109E-04 0.000E+00 total cpu time spent up to now is 303.0 secs total energy = -432.00323653 Ry Harris-Foulkes estimate = -432.04282570 Ry estimated scf accuracy < 2.06086589 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.41E-05, avg # of iterations = 2.4 negative rho (up, down): 8.138E-04 0.000E+00 total cpu time spent up to now is 340.1 secs total energy = -432.02364723 Ry Harris-Foulkes estimate = -432.02398093 Ry estimated scf accuracy < 0.00448160 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-06, avg # of iterations = 3.6 negative rho (up, down): 1.302E-03 0.000E+00 total cpu time spent up to now is 381.8 secs total energy = -432.02003317 Ry Harris-Foulkes estimate = -432.02810410 Ry estimated scf accuracy < 0.40668109 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-06, avg # of iterations = 2.9 negative rho (up, down): 2.931E-03 0.000E+00 total cpu time spent up to now is 420.7 secs total energy = -432.02432007 Ry Harris-Foulkes estimate = -432.02417337 Ry estimated scf accuracy < 0.00049292 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.95E-07, avg # of iterations = 4.9 negative rho (up, down): 3.025E-03 0.000E+00 total cpu time spent up to now is 467.1 secs total energy = -432.02440325 Ry Harris-Foulkes estimate = -432.02443515 Ry estimated scf accuracy < 0.00214103 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.95E-07, avg # of iterations = 2.0 negative rho (up, down): 3.917E-03 0.000E+00 total cpu time spent up to now is 500.9 secs total energy = -432.02453986 Ry Harris-Foulkes estimate = -432.02443429 Ry estimated scf accuracy < 0.00015099 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 2.0 negative rho (up, down): 4.055E-03 0.000E+00 total cpu time spent up to now is 535.9 secs total energy = -432.02458256 Ry Harris-Foulkes estimate = -432.02456432 Ry estimated scf accuracy < 0.00006039 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 1.9 negative rho (up, down): 4.689E-03 0.000E+00 total cpu time spent up to now is 567.8 secs total energy = -432.02465913 Ry Harris-Foulkes estimate = -432.02458391 Ry estimated scf accuracy < 0.00008122 Ry iteration # 13 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 2.1 negative rho (up, down): 4.556E-03 0.000E+00 total cpu time spent up to now is 603.3 secs total energy = -432.02464958 Ry Harris-Foulkes estimate = -432.02466978 Ry estimated scf accuracy < 0.00006250 Ry iteration # 14 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 1.1 negative rho (up, down): 4.550E-03 0.000E+00 total cpu time spent up to now is 633.5 secs total energy = -432.02464742 Ry Harris-Foulkes estimate = -432.02465007 Ry estimated scf accuracy < 0.00007358 Ry iteration # 15 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 2.0 negative rho (up, down): 9.815E-04 0.000E+00 total cpu time spent up to now is 665.9 secs total energy = -432.02355264 Ry Harris-Foulkes estimate = -432.02464866 Ry estimated scf accuracy < 0.00017790 Ry iteration # 16 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 3.7 negative rho (up, down): 1.261E-03 0.000E+00 total cpu time spent up to now is 714.7 secs total energy = -432.02411255 Ry Harris-Foulkes estimate = -432.02402637 Ry estimated scf accuracy < 0.00011505 Ry iteration # 17 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 2.0 negative rho (up, down): 1.164E-03 0.000E+00 total cpu time spent up to now is 750.2 secs total energy = -432.02410021 Ry Harris-Foulkes estimate = -432.02411927 Ry estimated scf accuracy < 0.00011073 Ry iteration # 18 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 1.5 negative rho (up, down): 1.048E-03 0.000E+00 total cpu time spent up to now is 783.0 secs total energy = -432.02407466 Ry Harris-Foulkes estimate = -432.02410131 Ry estimated scf accuracy < 0.00011459 Ry iteration # 19 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 2.0 negative rho (up, down): 2.426E-03 0.000E+00 total cpu time spent up to now is 815.7 secs total energy = -432.02426076 Ry Harris-Foulkes estimate = -432.02407599 Ry estimated scf accuracy < 0.00010578 Ry iteration # 20 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 3.0 negative rho (up, down): 2.099E-03 0.000E+00 total cpu time spent up to now is 857.0 secs total energy = -432.02428165 Ry Harris-Foulkes estimate = -432.02434719 Ry estimated scf accuracy < 0.00044916 Ry iteration # 21 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 2.0 negative rho (up, down): 2.146E-03 0.000E+00 total cpu time spent up to now is 893.1 secs total energy = -432.02429643 Ry Harris-Foulkes estimate = -432.02428999 Ry estimated scf accuracy < 0.00007873 Ry iteration # 22 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 1.0 negative rho (up, down): 3.171E-03 0.000E+00 total cpu time spent up to now is 923.1 secs total energy = -432.02442190 Ry Harris-Foulkes estimate = -432.02429662 Ry estimated scf accuracy < 0.00008336 Ry iteration # 23 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 2.2 negative rho (up, down): 3.800E-03 0.000E+00 total cpu time spent up to now is 960.3 secs total energy = -432.02453376 Ry Harris-Foulkes estimate = -432.02445532 Ry estimated scf accuracy < 0.00015911 Ry iteration # 24 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 2.0 negative rho (up, down): 4.096E-03 0.000E+00 total cpu time spent up to now is 996.1 secs total energy = -432.02458424 Ry Harris-Foulkes estimate = -432.02454713 Ry estimated scf accuracy < 0.00013221 Ry iteration # 25 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 2.0 negative rho (up, down): 1.974E-03 0.000E+00 total cpu time spent up to now is 1029.9 secs total energy = -432.02411498 Ry Harris-Foulkes estimate = -432.02458753 Ry estimated scf accuracy < 0.00012999 Ry iteration # 26 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 3.1 negative rho (up, down): 5.214E-04 0.000E+00 total cpu time spent up to now is 1073.4 secs total energy = -432.02375938 Ry Harris-Foulkes estimate = -432.02425660 Ry estimated scf accuracy < 0.00007668 Ry iteration # 27 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 3.1 negative rho (up, down): 1.794E-03 0.000E+00 total cpu time spent up to now is 1116.2 secs total energy = -432.02411722 Ry Harris-Foulkes estimate = -432.02391066 Ry estimated scf accuracy < 0.00092569 Ry iteration # 28 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 3.0 negative rho (up, down): 2.053E-03 0.000E+00 total cpu time spent up to now is 1158.2 secs total energy = -432.02426952 Ry Harris-Foulkes estimate = -432.02425059 Ry estimated scf accuracy < 0.00109354 Ry iteration # 29 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 2.0 negative rho (up, down): 1.642E-03 0.000E+00 total cpu time spent up to now is 1194.7 secs total energy = -432.02420828 Ry Harris-Foulkes estimate = -432.02428301 Ry estimated scf accuracy < 0.00005664 Ry iteration # 30 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 1.206E-03 0.000E+00 total cpu time spent up to now is 1231.4 secs total energy = -432.02411333 Ry Harris-Foulkes estimate = -432.02422306 Ry estimated scf accuracy < 0.00042529 Ry iteration # 31 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 4.814E-04 0.000E+00 total cpu time spent up to now is 1268.0 secs total energy = -432.02386763 Ry Harris-Foulkes estimate = -432.02413084 Ry estimated scf accuracy < 0.00025688 Ry iteration # 32 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.6 negative rho (up, down): 7.859E-04 0.000E+00 total cpu time spent up to now is 1307.3 secs total energy = -432.02400668 Ry Harris-Foulkes estimate = -432.02392997 Ry estimated scf accuracy < 0.00080382 Ry iteration # 33 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 1.817E-03 0.000E+00 total cpu time spent up to now is 1344.0 secs total energy = -432.02417686 Ry Harris-Foulkes estimate = -432.02402546 Ry estimated scf accuracy < 0.00022675 Ry iteration # 34 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 2.767E-03 0.000E+00 total cpu time spent up to now is 1387.8 secs total energy = -432.02436048 Ry Harris-Foulkes estimate = -432.02425546 Ry estimated scf accuracy < 0.00030462 Ry iteration # 35 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.5 negative rho (up, down): 2.957E-03 0.000E+00 total cpu time spent up to now is 1426.3 secs total energy = -432.02441721 Ry Harris-Foulkes estimate = -432.02439986 Ry estimated scf accuracy < 0.00040541 Ry iteration # 36 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 2.999E-03 0.000E+00 total cpu time spent up to now is 1462.5 secs total energy = -432.02441398 Ry Harris-Foulkes estimate = -432.02443902 Ry estimated scf accuracy < 0.00150621 Ry iteration # 37 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 3.088E-03 0.000E+00 total cpu time spent up to now is 1498.4 secs total energy = -432.02443995 Ry Harris-Foulkes estimate = -432.02442904 Ry estimated scf accuracy < 0.00007714 Ry iteration # 38 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 3.508E-03 0.000E+00 total cpu time spent up to now is 1532.5 secs total energy = -432.02449163 Ry Harris-Foulkes estimate = -432.02444406 Ry estimated scf accuracy < 0.00036504 Ry iteration # 39 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.8 negative rho (up, down): 3.603E-03 0.000E+00 total cpu time spent up to now is 1571.6 secs total energy = -432.02447203 Ry Harris-Foulkes estimate = -432.02455083 Ry estimated scf accuracy < 0.00453420 Ry iteration # 40 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.7 negative rho (up, down): 3.785E-03 0.000E+00 total cpu time spent up to now is 1609.7 secs total energy = -432.02453643 Ry Harris-Foulkes estimate = -432.02452172 Ry estimated scf accuracy < 0.00045009 Ry iteration # 41 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 3.775E-03 0.000E+00 total cpu time spent up to now is 1645.9 secs total energy = -432.02453164 Ry Harris-Foulkes estimate = -432.02454981 Ry estimated scf accuracy < 0.00081648 Ry iteration # 42 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 3.773E-03 0.000E+00 total cpu time spent up to now is 1683.8 secs total energy = -432.02453586 Ry Harris-Foulkes estimate = -432.02454195 Ry estimated scf accuracy < 0.00029864 Ry iteration # 43 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 4.033E-03 0.000E+00 total cpu time spent up to now is 1717.4 secs total energy = -432.02457231 Ry Harris-Foulkes estimate = -432.02453823 Ry estimated scf accuracy < 0.00005875 Ry iteration # 44 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 4.132E-03 0.000E+00 total cpu time spent up to now is 1753.5 secs total energy = -432.02457879 Ry Harris-Foulkes estimate = -432.02458412 Ry estimated scf accuracy < 0.00095278 Ry iteration # 45 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 4.155E-03 0.000E+00 total cpu time spent up to now is 1789.4 secs total energy = -432.02458486 Ry Harris-Foulkes estimate = -432.02459460 Ry estimated scf accuracy < 0.00065477 Ry iteration # 46 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 4.651E-03 0.000E+00 total cpu time spent up to now is 1824.0 secs total energy = -432.02465049 Ry Harris-Foulkes estimate = -432.02459134 Ry estimated scf accuracy < 0.00011144 Ry iteration # 47 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 4.736E-03 0.000E+00 total cpu time spent up to now is 1860.5 secs total energy = -432.02464366 Ry Harris-Foulkes estimate = -432.02468665 Ry estimated scf accuracy < 0.00269733 Ry iteration # 48 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 4.778E-03 0.000E+00 total cpu time spent up to now is 1896.6 secs total energy = -432.02467274 Ry Harris-Foulkes estimate = -432.02467248 Ry estimated scf accuracy < 0.00029527 Ry iteration # 49 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 3.818E-03 0.000E+00 total cpu time spent up to now is 1929.7 secs total energy = -432.02451235 Ry Harris-Foulkes estimate = -432.02467468 Ry estimated scf accuracy < 0.00005845 Ry iteration # 50 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.1 negative rho (up, down): 1.672E-06 0.000E+00 total cpu time spent up to now is 1967.9 secs total energy = -432.02006106 Ry Harris-Foulkes estimate = -432.02454280 Ry estimated scf accuracy < 0.00072227 Ry iteration # 51 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 4.2 total cpu time spent up to now is 2027.0 secs total energy = -432.02285017 Ry Harris-Foulkes estimate = -432.02274757 Ry estimated scf accuracy < 0.00135952 Ry iteration # 52 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 6.383E-03 0.000E+00 total cpu time spent up to now is 2062.9 secs total energy = -432.02134091 Ry Harris-Foulkes estimate = -432.02287295 Ry estimated scf accuracy < 0.00160663 Ry iteration # 53 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 4.9 negative rho (up, down): 8.234E-03 0.000E+00 total cpu time spent up to now is 2127.6 secs total energy = -432.02504006 Ry Harris-Foulkes estimate = -432.02487076 Ry estimated scf accuracy < 0.00019532 Ry iteration # 54 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.1 negative rho (up, down): 8.252E-03 0.000E+00 total cpu time spent up to now is 2168.6 secs total energy = -432.02510334 Ry Harris-Foulkes estimate = -432.02509339 Ry estimated scf accuracy < 0.00035703 Ry iteration # 55 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 1.0 negative rho (up, down): 7.733E-03 0.000E+00 total cpu time spent up to now is 2198.5 secs total energy = -432.02503909 Ry Harris-Foulkes estimate = -432.02510378 Ry estimated scf accuracy < 0.00028861 Ry iteration # 56 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.0 negative rho (up, down): 1.973E-03 0.000E+00 total cpu time spent up to now is 2232.2 secs total energy = -432.02338138 Ry Harris-Foulkes estimate = -432.02504325 Ry estimated scf accuracy < 0.00033191 Ry iteration # 57 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 4.1 negative rho (up, down): 4.008E-04 0.000E+00 total cpu time spent up to now is 2287.5 secs total energy = -432.02359156 Ry Harris-Foulkes estimate = -432.02425841 Ry estimated scf accuracy < 0.00333147 Ry iteration # 58 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.1 negative rho (up, down): 1.484E-02 0.000E+00 total cpu time spent up to now is 2332.8 secs total energy = -432.02200602 Ry Harris-Foulkes estimate = -432.02385053 Ry estimated scf accuracy < 0.00282015 Ry iteration # 59 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 5.5 negative rho (up, down): 6.455E-03 0.000E+00 total cpu time spent up to now is 2405.9 secs total energy = -432.02384003 Ry Harris-Foulkes estimate = -432.02599551 Ry estimated scf accuracy < 0.01312291 Ry iteration # 60 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 4.9 negative rho (up, down): 1.373E-03 0.000E+00 total cpu time spent up to now is 2468.0 secs total energy = -432.02319305 Ry Harris-Foulkes estimate = -432.02500151 Ry estimated scf accuracy < 0.01181824 Ry iteration # 61 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 4.2 negative rho (up, down): 3.025E-04 0.000E+00 total cpu time spent up to now is 2525.4 secs total energy = -432.02348627 Ry Harris-Foulkes estimate = -432.02425304 Ry estimated scf accuracy < 0.01474524 Ry iteration # 62 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.1 negative rho (up, down): 1.050E-02 0.000E+00 total cpu time spent up to now is 2573.2 secs total energy = -432.02258367 Ry Harris-Foulkes estimate = -432.02384906 Ry estimated scf accuracy < 0.00760715 Ry iteration # 63 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 5.0 negative rho (up, down): 7.409E-03 0.000E+00 total cpu time spent up to now is 2640.2 secs total energy = -432.02483890 Ry Harris-Foulkes estimate = -432.02538518 Ry estimated scf accuracy < 0.00242346 Ry iteration # 64 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.5 negative rho (up, down): 7.219E-03 0.000E+00 total cpu time spent up to now is 2687.0 secs total energy = -432.02493388 Ry Harris-Foulkes estimate = -432.02504018 Ry estimated scf accuracy < 0.00401855 Ry iteration # 65 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.2 negative rho (up, down): 6.020E-03 0.000E+00 total cpu time spent up to now is 2723.7 secs total energy = -432.02479127 Ry Harris-Foulkes estimate = -432.02497720 Ry estimated scf accuracy < 0.00027131 Ry iteration # 66 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 6.430E-03 0.000E+00 total cpu time spent up to now is 2765.9 secs total energy = -432.02472782 Ry Harris-Foulkes estimate = -432.02497070 Ry estimated scf accuracy < 0.01377047 Ry iteration # 67 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 7.350E-03 0.000E+00 total cpu time spent up to now is 2808.4 secs total energy = -432.02485093 Ry Harris-Foulkes estimate = -432.02499485 Ry estimated scf accuracy < 0.01135354 Ry iteration # 68 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 7.762E-03 0.000E+00 total cpu time spent up to now is 2853.2 secs total energy = -432.02492325 Ry Harris-Foulkes estimate = -432.02508304 Ry estimated scf accuracy < 0.00956523 Ry iteration # 69 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 7.813E-03 0.000E+00 total cpu time spent up to now is 2896.4 secs total energy = -432.02490730 Ry Harris-Foulkes estimate = -432.02516410 Ry estimated scf accuracy < 0.01294689 Ry iteration # 70 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 8.051E-03 0.000E+00 total cpu time spent up to now is 2937.3 secs total energy = -432.02504803 Ry Harris-Foulkes estimate = -432.02505006 Ry estimated scf accuracy < 0.00140584 Ry iteration # 71 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.4 negative rho (up, down): 8.547E-03 0.000E+00 total cpu time spent up to now is 2974.7 secs total energy = -432.02508657 Ry Harris-Foulkes estimate = -432.02509584 Ry estimated scf accuracy < 0.00322423 Ry iteration # 72 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 8.915E-03 0.000E+00 total cpu time spent up to now is 3014.9 secs total energy = -432.02512468 Ry Harris-Foulkes estimate = -432.02516373 Ry estimated scf accuracy < 0.00398873 Ry iteration # 73 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 9.010E-03 0.000E+00 total cpu time spent up to now is 3055.0 secs total energy = -432.02513737 Ry Harris-Foulkes estimate = -432.02520846 Ry estimated scf accuracy < 0.00409960 Ry iteration # 74 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 2.9 negative rho (up, down): 9.868E-03 0.000E+00 total cpu time spent up to now is 3094.0 secs total energy = -432.02515207 Ry Harris-Foulkes estimate = -432.02519674 Ry estimated scf accuracy < 0.00205015 Ry iteration # 75 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.010E-02 0.000E+00 total cpu time spent up to now is 3143.6 secs total energy = -432.02421673 Ry Harris-Foulkes estimate = -432.02637155 Ry estimated scf accuracy < 0.10803209 Ry iteration # 76 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.032E-02 0.000E+00 total cpu time spent up to now is 3194.1 secs total energy = -432.02524373 Ry Harris-Foulkes estimate = -432.02538686 Ry estimated scf accuracy < 0.00819718 Ry iteration # 77 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.050E-02 0.000E+00 total cpu time spent up to now is 3235.4 secs total energy = -432.02526254 Ry Harris-Foulkes estimate = -432.02541577 Ry estimated scf accuracy < 0.00850196 Ry iteration # 78 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.064E-02 0.000E+00 total cpu time spent up to now is 3276.6 secs total energy = -432.02529463 Ry Harris-Foulkes estimate = -432.02542227 Ry estimated scf accuracy < 0.00719159 Ry iteration # 79 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.124E-02 0.000E+00 total cpu time spent up to now is 3317.2 secs total energy = -432.02534472 Ry Harris-Foulkes estimate = -432.02540718 Ry estimated scf accuracy < 0.00418062 Ry iteration # 80 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.170E-02 0.000E+00 total cpu time spent up to now is 3363.8 secs total energy = -432.02487161 Ry Harris-Foulkes estimate = -432.02603749 Ry estimated scf accuracy < 0.05863258 Ry iteration # 81 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.207E-02 0.000E+00 total cpu time spent up to now is 3412.6 secs total energy = -432.02510665 Ry Harris-Foulkes estimate = -432.02589920 Ry estimated scf accuracy < 0.03984962 Ry iteration # 82 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.241E-02 0.000E+00 total cpu time spent up to now is 3461.4 secs total energy = -432.02516594 Ry Harris-Foulkes estimate = -432.02591738 Ry estimated scf accuracy < 0.03751556 Ry iteration # 83 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.345E-02 0.000E+00 total cpu time spent up to now is 3508.7 secs total energy = -432.02509190 Ry Harris-Foulkes estimate = -432.02601076 Ry estimated scf accuracy < 0.04272162 Ry iteration # 84 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.2 negative rho (up, down): 1.364E-02 0.000E+00 total cpu time spent up to now is 3561.7 secs total energy = -432.02377657 Ry Harris-Foulkes estimate = -432.02767770 Ry estimated scf accuracy < 0.19478880 Ry iteration # 85 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.407E-02 0.000E+00 total cpu time spent up to now is 3613.1 secs total energy = -432.02567282 Ry Harris-Foulkes estimate = -432.02577704 Ry estimated scf accuracy < 0.00516657 Ry iteration # 86 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.453E-02 0.000E+00 total cpu time spent up to now is 3659.8 secs total energy = -432.02511392 Ry Harris-Foulkes estimate = -432.02643813 Ry estimated scf accuracy < 0.06534409 Ry iteration # 87 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.516E-02 0.000E+00 total cpu time spent up to now is 3710.1 secs total energy = -432.02504794 Ry Harris-Foulkes estimate = -432.02659405 Ry estimated scf accuracy < 0.07509520 Ry iteration # 88 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.719E-02 0.000E+00 total cpu time spent up to now is 3763.8 secs total energy = -432.02447588 Ry Harris-Foulkes estimate = -432.02711514 Ry estimated scf accuracy < 0.11924467 Ry iteration # 89 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 4.0 negative rho (up, down): 1.767E-02 0.000E+00 total cpu time spent up to now is 3825.3 secs total energy = -432.02099408 Ry Harris-Foulkes estimate = -432.03133760 Ry estimated scf accuracy < 0.51910275 Ry iteration # 90 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 4.0 negative rho (up, down): 1.821E-02 0.000E+00 total cpu time spent up to now is 3885.3 secs total energy = -432.02561271 Ry Harris-Foulkes estimate = -432.02684295 Ry estimated scf accuracy < 0.06129172 Ry iteration # 91 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.876E-02 0.000E+00 total cpu time spent up to now is 3935.7 secs total energy = -432.02543652 Ry Harris-Foulkes estimate = -432.02715861 Ry estimated scf accuracy < 0.08586996 Ry iteration # 92 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.927E-02 0.000E+00 total cpu time spent up to now is 3986.6 secs total energy = -432.02548860 Ry Harris-Foulkes estimate = -432.02725759 Ry estimated scf accuracy < 0.08881390 Ry iteration # 93 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 1.962E-02 0.000E+00 total cpu time spent up to now is 4037.2 secs total energy = -432.02573039 Ry Harris-Foulkes estimate = -432.02718875 Ry estimated scf accuracy < 0.07511845 Ry iteration # 94 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.0 negative rho (up, down): 2.391E-02 0.000E+00 total cpu time spent up to now is 4087.6 secs total energy = -432.02551038 Ry Harris-Foulkes estimate = -432.02660246 Ry estimated scf accuracy < 0.01320857 Ry iteration # 95 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 4.4 negative rho (up, down): 2.525E-02 0.000E+00 total cpu time spent up to now is 4156.2 secs total energy = -432.01071786 Ry Harris-Foulkes estimate = -432.04260415 Ry estimated scf accuracy < 1.66858080 Ry iteration # 96 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 4.0 negative rho (up, down): 2.661E-02 0.000E+00 total cpu time spent up to now is 4223.5 secs total energy = -432.02405190 Ry Harris-Foulkes estimate = -432.03056091 Ry estimated scf accuracy < 0.32701397 Ry iteration # 97 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 4.0 negative rho (up, down): 2.770E-02 0.000E+00 total cpu time spent up to now is 4283.8 secs total energy = -432.02455414 Ry Harris-Foulkes estimate = -432.03063267 Ry estimated scf accuracy < 0.30649935 Ry iteration # 98 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 4.0 negative rho (up, down): 2.841E-02 0.000E+00 total cpu time spent up to now is 4342.9 secs total energy = -432.02597082 Ry Harris-Foulkes estimate = -432.02966914 Ry estimated scf accuracy < 0.19187174 Ry iteration # 99 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.1 negative rho (up, down): 2.965E-02 0.000E+00 total cpu time spent up to now is 4395.5 secs total energy = -432.02746980 Ry Harris-Foulkes estimate = -432.02828699 Ry estimated scf accuracy < 0.04332071 Ry iteration #100 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.8 negative rho (up, down): 3.073E-02 0.000E+00 total cpu time spent up to now is 4452.4 secs total energy = -432.02530617 Ry Harris-Foulkes estimate = -432.03099275 Ry estimated scf accuracy < 0.28950749 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl3SbS3.save init_run : 18.83s CPU 27.26s WALL ( 1 calls) electrons : 4325.07s CPU 4400.83s WALL ( 1 calls) Called by init_run: wfcinit : 12.08s CPU 13.18s WALL ( 1 calls) potinit : 0.35s CPU 1.60s WALL ( 1 calls) Called by electrons: c_bands : 3761.15s CPU 3831.50s WALL ( 101 calls) sum_band : 506.56s CPU 510.15s WALL ( 101 calls) v_of_rho : 1.18s CPU 2.16s WALL ( 101 calls) v_h : 0.19s CPU 0.25s WALL ( 101 calls) v_xc : 0.99s CPU 1.70s WALL ( 101 calls) newd : 54.78s CPU 54.93s WALL ( 101 calls) mix_rho : 1.20s CPU 2.09s WALL ( 101 calls) Called by c_bands: init_us_2 : 6.20s CPU 8.73s WALL ( 12789 calls) cegterg : 3603.50s CPU 3672.67s WALL ( 6363 calls) Called by sum_band: sum_band:bec : 62.77s CPU 64.09s WALL ( 6363 calls) addusdens : 22.33s CPU 22.32s WALL ( 101 calls) Called by *egterg: h_psi : 2025.36s CPU 2045.20s WALL ( 24405 calls) s_psi : 265.89s CPU 266.71s WALL ( 24405 calls) g_psi : 3.20s CPU 3.29s WALL ( 17979 calls) cdiaghg : 773.04s CPU 769.15s WALL ( 24279 calls) cegterg:over : 249.62s CPU 246.29s WALL ( 17979 calls) cegterg:upda : 64.08s CPU 69.25s WALL ( 17979 calls) cegterg:last : 31.83s CPU 33.72s WALL ( 6380 calls) Called by h_psi: h_psi:vloc : 1542.14s CPU 1556.49s WALL ( 24405 calls) h_psi:vnl : 481.04s CPU 484.90s WALL ( 24405 calls) add_vuspsi : 199.55s CPU 206.12s WALL ( 24405 calls) General routines calbec : 383.12s CPU 380.08s WALL ( 30768 calls) fft : 2.82s CPU 3.42s WALL ( 3133 calls) ffts : 0.41s CPU 0.44s WALL ( 808 calls) fftw : 1746.77s CPU 1755.52s WALL ( 5991056 calls) interpolate : 1.00s CPU 1.04s WALL ( 808 calls) davcio : 0.01s CPU 1.85s WALL ( 81 calls) Parallel routines fft_scatter : 975.18s CPU 972.05s WALL ( 5994997 calls) PWSCF : 1h12m CPU 1h14m WALL This run was terminated on: 6:53:55 26Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=