Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:33:23 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 131 83 22 7735 3864 551 Max 132 84 23 7737 3893 557 Sum 4729 2991 811 278477 139577 19945 bravais-lattice index = 14 lattice parameter (alat) = 13.3434 a.u. unit-cell volume = 2921.8652 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 13.343355 celldm(2)= 1.053817 celldm(3)= 1.181561 celldm(4)= 0.156090 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 1.053817 0.000000 ) a(3) = ( 0.000000 0.184429 1.167078 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.948932 -0.149956 ) b(3) = ( 0.000000 0.000000 0.856841 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Sb 5.00 121.76000 Sb( 1.00) F 7.00 18.99840 F( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2856135), wk = 0.0555556 k( 3) = ( 0.0000000 0.3163105 -0.0499855), wk = 0.0555556 k( 4) = ( 0.0000000 0.3163105 0.2356281), wk = 0.0555556 k( 5) = ( 0.0000000 0.3163105 -0.3355990), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2856135), wk = 0.0555556 k( 8) = ( 0.2500000 0.3163105 -0.0499855), wk = 0.0555556 k( 9) = ( 0.2500000 0.3163105 0.2356281), wk = 0.0555556 k( 10) = ( 0.2500000 0.3163105 -0.3355990), wk = 0.0555556 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2856135), wk = 0.0555556 k( 13) = ( -0.5000000 0.3163105 -0.0499855), wk = 0.0555556 k( 14) = ( -0.5000000 0.3163105 0.2356281), wk = 0.0555556 k( 15) = ( -0.5000000 0.3163105 -0.3355990), wk = 0.0555556 k( 16) = ( 0.2500000 -0.0000000 -0.2856135), wk = 0.0555556 k( 17) = ( 0.2500000 -0.3163105 0.0499855), wk = 0.0555556 k( 18) = ( 0.2500000 -0.3163105 -0.2356281), wk = 0.0555556 k( 19) = ( 0.2500000 -0.3163105 0.3355990), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 k( 16) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 17) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 19) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 Dense grid: 278477 G-vectors FFT dimensions: ( 75, 80, 90) Smooth grid: 139577 G-vectors FFT dimensions: ( 64, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.29 Mb ( 980, 220) NL pseudopotentials 3.71 Mb ( 490, 496) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.06 Mb ( 7735) G-vector shells 0.06 Mb ( 7461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.16 Mb ( 980, 880) Each subspace H/S matrix 0.74 Mb ( 220, 220) Each matrix 3.33 Mb ( 496, 2, 220) Arrays for rho mixing 2.20 Mb ( 18000, 8) Initial potential from superposition of free atoms starting charge 183.98974, renormalised to 184.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 13.6 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 38.5 secs total energy = -1324.27282156 Ry Harris-Foulkes estimate = -1327.20782248 Ry estimated scf accuracy < 3.78590813 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 3.0 total cpu time spent up to now is 73.4 secs total energy = -1324.85346958 Ry Harris-Foulkes estimate = -1327.55729573 Ry estimated scf accuracy < 5.98598626 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 3.9 total cpu time spent up to now is 108.7 secs total energy = -1324.93913916 Ry Harris-Foulkes estimate = -1326.64942265 Ry estimated scf accuracy < 190.77003780 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 3.0 total cpu time spent up to now is 136.4 secs total energy = -1326.10150170 Ry Harris-Foulkes estimate = -1326.13643645 Ry estimated scf accuracy < 0.33730181 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 2.0 total cpu time spent up to now is 161.5 secs total energy = -1326.06997568 Ry Harris-Foulkes estimate = -1326.14226735 Ry estimated scf accuracy < 1.50733726 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 2.0 negative rho (up, down): 8.853E-05 0.000E+00 total cpu time spent up to now is 188.4 secs total energy = -1326.07122228 Ry Harris-Foulkes estimate = -1326.16963715 Ry estimated scf accuracy < 4.85588754 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 2.0 negative rho (up, down): 4.277E-04 0.000E+00 total cpu time spent up to now is 214.0 secs total energy = -1326.12136196 Ry Harris-Foulkes estimate = -1326.12292852 Ry estimated scf accuracy < 0.04229670 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 4.6 negative rho (up, down): 1.469E-03 0.000E+00 total cpu time spent up to now is 247.6 secs total energy = -1326.10599710 Ry Harris-Foulkes estimate = -1326.14062699 Ry estimated scf accuracy < 1.90560219 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 3.0 negative rho (up, down): 2.619E-03 0.000E+00 total cpu time spent up to now is 276.5 secs total energy = -1326.12453531 Ry Harris-Foulkes estimate = -1326.12425994 Ry estimated scf accuracy < 0.01607278 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-06, avg # of iterations = 2.9 negative rho (up, down): 7.536E-03 0.000E+00 total cpu time spent up to now is 302.7 secs total energy = -1326.12538692 Ry Harris-Foulkes estimate = -1326.12552715 Ry estimated scf accuracy < 0.08654583 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-06, avg # of iterations = 2.0 negative rho (up, down): 2.786E-03 0.000E+00 total cpu time spent up to now is 327.5 secs total energy = -1326.12438997 Ry Harris-Foulkes estimate = -1326.12653093 Ry estimated scf accuracy < 0.00687835 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 4.2 negative rho (up, down): 6.273E-02 0.000E+00 total cpu time spent up to now is 356.7 secs total energy = -1326.12537375 Ry Harris-Foulkes estimate = -1326.12479838 Ry estimated scf accuracy < 0.01028779 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 3.1 negative rho (up, down): 2.106E-02 0.000E+00 total cpu time spent up to now is 392.5 secs total energy = -1326.12330611 Ry Harris-Foulkes estimate = -1326.14231744 Ry estimated scf accuracy < 0.07883833 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 2.3 total cpu time spent up to now is 424.3 secs total energy = -1326.09979809 Ry Harris-Foulkes estimate = -1326.13006009 Ry estimated scf accuracy < 0.04725099 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 3.0 negative rho (up, down): 1.399E-04 0.000E+00 total cpu time spent up to now is 459.2 secs total energy = -1326.11937039 Ry Harris-Foulkes estimate = -1326.11970323 Ry estimated scf accuracy < 0.03913558 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 3.0 total cpu time spent up to now is 492.7 secs total energy = -1326.11467653 Ry Harris-Foulkes estimate = -1326.12493863 Ry estimated scf accuracy < 0.26483655 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 2.8 total cpu time spent up to now is 525.2 secs total energy = -1326.11941964 Ry Harris-Foulkes estimate = -1326.11987554 Ry estimated scf accuracy < 0.00604202 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 2.0 total cpu time spent up to now is 549.0 secs total energy = -1326.11961448 Ry Harris-Foulkes estimate = -1326.11968305 Ry estimated scf accuracy < 0.00893248 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 2.0 total cpu time spent up to now is 573.0 secs total energy = -1326.11911840 Ry Harris-Foulkes estimate = -1326.11988775 Ry estimated scf accuracy < 0.00464478 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 2.0 total cpu time spent up to now is 599.0 secs total energy = -1326.11904558 Ry Harris-Foulkes estimate = -1326.11964478 Ry estimated scf accuracy < 0.02410284 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 2.0 total cpu time spent up to now is 623.5 secs total energy = -1326.11946344 Ry Harris-Foulkes estimate = -1326.11935222 Ry estimated scf accuracy < 0.00120445 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 647.3 secs total energy = -1326.11926227 Ry Harris-Foulkes estimate = -1326.11951887 Ry estimated scf accuracy < 0.00102596 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-07, avg # of iterations = 2.0 total cpu time spent up to now is 675.1 secs total energy = -1326.11932958 Ry Harris-Foulkes estimate = -1326.11954781 Ry estimated scf accuracy < 0.01333427 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-07, avg # of iterations = 2.0 total cpu time spent up to now is 703.8 secs total energy = -1326.12003983 Ry Harris-Foulkes estimate = -1326.12001759 Ry estimated scf accuracy < 0.00074020 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-07, avg # of iterations = 1.0 total cpu time spent up to now is 725.6 secs total energy = -1326.11980024 Ry Harris-Foulkes estimate = -1326.12005169 Ry estimated scf accuracy < 0.00034984 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 752.7 secs total energy = -1326.12004006 Ry Harris-Foulkes estimate = -1326.11985521 Ry estimated scf accuracy < 0.00159471 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 781.9 secs total energy = -1326.11870182 Ry Harris-Foulkes estimate = -1326.12015047 Ry estimated scf accuracy < 0.00169726 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 811.6 secs total energy = -1326.11921846 Ry Harris-Foulkes estimate = -1326.11932485 Ry estimated scf accuracy < 0.00094789 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 837.7 secs total energy = -1326.11930023 Ry Harris-Foulkes estimate = -1326.11928494 Ry estimated scf accuracy < 0.00314526 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 3.0 total cpu time spent up to now is 872.5 secs total energy = -1326.11228106 Ry Harris-Foulkes estimate = -1326.12046576 Ry estimated scf accuracy < 0.01944292 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 3.0 negative rho (up, down): 6.406E-05 0.000E+00 total cpu time spent up to now is 914.2 secs total energy = -1326.11828099 Ry Harris-Foulkes estimate = -1326.11829452 Ry estimated scf accuracy < 0.00014002 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-08, avg # of iterations = 2.0 negative rho (up, down): 8.180E-04 0.000E+00 total cpu time spent up to now is 943.4 secs total energy = -1326.11818009 Ry Harris-Foulkes estimate = -1326.11835152 Ry estimated scf accuracy < 0.00014627 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-08, avg # of iterations = 2.0 negative rho (up, down): 6.217E-04 0.000E+00 total cpu time spent up to now is 972.7 secs total energy = -1326.11834453 Ry Harris-Foulkes estimate = -1326.11832636 Ry estimated scf accuracy < 0.00003853 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 negative rho (up, down): 6.047E-04 0.000E+00 total cpu time spent up to now is 1000.3 secs total energy = -1326.11838008 Ry Harris-Foulkes estimate = -1326.11835108 Ry estimated scf accuracy < 0.00008486 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 negative rho (up, down): 3.860E-04 0.000E+00 total cpu time spent up to now is 1029.2 secs total energy = -1326.11839759 Ry Harris-Foulkes estimate = -1326.11839679 Ry estimated scf accuracy < 0.00007095 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 negative rho (up, down): 4.136E-04 0.000E+00 total cpu time spent up to now is 1057.8 secs total energy = -1326.11840642 Ry Harris-Foulkes estimate = -1326.11840669 Ry estimated scf accuracy < 0.00010681 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 negative rho (up, down): 5.168E-04 0.000E+00 total cpu time spent up to now is 1082.4 secs total energy = -1326.11840296 Ry Harris-Foulkes estimate = -1326.11840769 Ry estimated scf accuracy < 0.00006698 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 negative rho (up, down): 4.601E-04 0.000E+00 total cpu time spent up to now is 1107.0 secs total energy = -1326.11839759 Ry Harris-Foulkes estimate = -1326.11840490 Ry estimated scf accuracy < 0.00002146 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 2.0 negative rho (up, down): 9.060E-04 0.000E+00 total cpu time spent up to now is 1132.7 secs total energy = -1326.11832258 Ry Harris-Foulkes estimate = -1326.11839925 Ry estimated scf accuracy < 0.00011589 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 3.0 negative rho (up, down): 5.485E-04 0.000E+00 total cpu time spent up to now is 1165.5 secs total energy = -1326.11830730 Ry Harris-Foulkes estimate = -1326.11836442 Ry estimated scf accuracy < 0.00098656 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 3.0 negative rho (up, down): 1.111E-03 0.000E+00 total cpu time spent up to now is 1197.9 secs total energy = -1326.11795888 Ry Harris-Foulkes estimate = -1326.11833716 Ry estimated scf accuracy < 0.00001561 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-09, avg # of iterations = 3.0 negative rho (up, down): 7.241E-04 0.000E+00 total cpu time spent up to now is 1238.0 secs total energy = -1326.11821832 Ry Harris-Foulkes estimate = -1326.11819341 Ry estimated scf accuracy < 0.00001245 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-09, avg # of iterations = 2.1 negative rho (up, down): 8.315E-04 0.000E+00 total cpu time spent up to now is 1267.6 secs total energy = -1326.11818990 Ry Harris-Foulkes estimate = -1326.11823040 Ry estimated scf accuracy < 0.00006831 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-09, avg # of iterations = 3.0 negative rho (up, down): 7.687E-04 0.000E+00 total cpu time spent up to now is 1300.2 secs total energy = -1326.11821455 Ry Harris-Foulkes estimate = -1326.11820992 Ry estimated scf accuracy < 0.00018495 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-09, avg # of iterations = 2.0 negative rho (up, down): 7.177E-04 0.000E+00 total cpu time spent up to now is 1328.7 secs total energy = -1326.11822504 Ry Harris-Foulkes estimate = -1326.11822208 Ry estimated scf accuracy < 0.00008614 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-09, avg # of iterations = 2.0 negative rho (up, down): 7.967E-04 0.000E+00 total cpu time spent up to now is 1356.2 secs total energy = -1326.11820826 Ry Harris-Foulkes estimate = -1326.11822942 Ry estimated scf accuracy < 0.00030318 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-09, avg # of iterations = 2.1 negative rho (up, down): 6.759E-04 0.000E+00 total cpu time spent up to now is 1385.9 secs total energy = -1326.11822105 Ry Harris-Foulkes estimate = -1326.11821647 Ry estimated scf accuracy < 0.00008941 Ry iteration # 48 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-09, avg # of iterations = 2.2 negative rho (up, down): 6.723E-04 0.000E+00 total cpu time spent up to now is 1415.7 secs total energy = -1326.11823142 Ry Harris-Foulkes estimate = -1326.11823354 Ry estimated scf accuracy < 0.00002624 Ry iteration # 49 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-09, avg # of iterations = 2.0 negative rho (up, down): 6.803E-04 0.000E+00 total cpu time spent up to now is 1441.6 secs total energy = -1326.11822345 Ry Harris-Foulkes estimate = -1326.11823254 Ry estimated scf accuracy < 0.00003356 Ry iteration # 50 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-09, avg # of iterations = 2.0 negative rho (up, down): 5.807E-04 0.000E+00 total cpu time spent up to now is 1470.4 secs total energy = -1326.11823013 Ry Harris-Foulkes estimate = -1326.11822856 Ry estimated scf accuracy < 0.00002396 Ry iteration # 51 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-09, avg # of iterations = 2.9 negative rho (up, down): 4.115E-04 0.000E+00 total cpu time spent up to now is 1502.7 secs total energy = -1326.11826489 Ry Harris-Foulkes estimate = -1326.11824706 Ry estimated scf accuracy < 0.00000722 Ry iteration # 52 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.1 negative rho (up, down): 3.787E-04 0.000E+00 total cpu time spent up to now is 1532.2 secs total energy = -1326.11827491 Ry Harris-Foulkes estimate = -1326.11827170 Ry estimated scf accuracy < 0.00001176 Ry iteration # 53 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 3.833E-04 0.000E+00 total cpu time spent up to now is 1558.0 secs total energy = -1326.11827513 Ry Harris-Foulkes estimate = -1326.11827553 Ry estimated scf accuracy < 0.00001194 Ry iteration # 54 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.0 negative rho (up, down): 3.862E-04 0.000E+00 total cpu time spent up to now is 1579.9 secs total energy = -1326.11827672 Ry Harris-Foulkes estimate = -1326.11827517 Ry estimated scf accuracy < 0.00001189 Ry iteration # 55 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 3.869E-04 0.000E+00 total cpu time spent up to now is 1605.9 secs total energy = -1326.11827718 Ry Harris-Foulkes estimate = -1326.11827744 Ry estimated scf accuracy < 0.00001236 Ry iteration # 56 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.0 negative rho (up, down): 3.889E-04 0.000E+00 total cpu time spent up to now is 1627.9 secs total energy = -1326.11827718 Ry Harris-Foulkes estimate = -1326.11827719 Ry estimated scf accuracy < 0.00001311 Ry iteration # 57 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.0 negative rho (up, down): 3.832E-04 0.000E+00 total cpu time spent up to now is 1649.9 secs total energy = -1326.11827863 Ry Harris-Foulkes estimate = -1326.11827721 Ry estimated scf accuracy < 0.00001430 Ry iteration # 58 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 3.792E-04 0.000E+00 total cpu time spent up to now is 1675.0 secs total energy = -1326.11827815 Ry Harris-Foulkes estimate = -1326.11827882 Ry estimated scf accuracy < 0.00001913 Ry iteration # 59 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 3.698E-04 0.000E+00 total cpu time spent up to now is 1699.9 secs total energy = -1326.11827736 Ry Harris-Foulkes estimate = -1326.11827871 Ry estimated scf accuracy < 0.00004864 Ry iteration # 60 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 2.830E-04 0.000E+00 total cpu time spent up to now is 1726.6 secs total energy = -1326.11829456 Ry Harris-Foulkes estimate = -1326.11827826 Ry estimated scf accuracy < 0.00002753 Ry iteration # 61 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 1.751E-04 0.000E+00 total cpu time spent up to now is 1755.9 secs total energy = -1326.11830871 Ry Harris-Foulkes estimate = -1326.11830012 Ry estimated scf accuracy < 0.00003042 Ry iteration # 62 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.1 negative rho (up, down): 3.361E-04 0.000E+00 total cpu time spent up to now is 1785.3 secs total energy = -1326.11827472 Ry Harris-Foulkes estimate = -1326.11831608 Ry estimated scf accuracy < 0.00000867 Ry iteration # 63 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.8 negative rho (up, down): 5.221E-04 0.000E+00 total cpu time spent up to now is 1817.4 secs total energy = -1326.11824609 Ry Harris-Foulkes estimate = -1326.11828654 Ry estimated scf accuracy < 0.00002775 Ry iteration # 64 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 2.103E-04 0.000E+00 total cpu time spent up to now is 1852.9 secs total energy = -1326.11827004 Ry Harris-Foulkes estimate = -1326.11827536 Ry estimated scf accuracy < 0.00002056 Ry iteration # 65 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 3.554E-04 0.000E+00 total cpu time spent up to now is 1890.4 secs total energy = -1326.11828285 Ry Harris-Foulkes estimate = -1326.11831751 Ry estimated scf accuracy < 0.00028854 Ry iteration # 66 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 3.363E-04 0.000E+00 total cpu time spent up to now is 1925.0 secs total energy = -1326.11830331 Ry Harris-Foulkes estimate = -1326.11830352 Ry estimated scf accuracy < 0.00024257 Ry iteration # 67 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.8 negative rho (up, down): 4.203E-04 0.000E+00 total cpu time spent up to now is 1954.1 secs total energy = -1326.11829217 Ry Harris-Foulkes estimate = -1326.11830654 Ry estimated scf accuracy < 0.00006081 Ry iteration # 68 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 3.907E-04 0.000E+00 total cpu time spent up to now is 1983.8 secs total energy = -1326.11829926 Ry Harris-Foulkes estimate = -1326.11829587 Ry estimated scf accuracy < 0.00003663 Ry iteration # 69 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 9.721E-05 0.000E+00 total cpu time spent up to now is 2010.5 secs total energy = -1326.11829967 Ry Harris-Foulkes estimate = -1326.11830053 Ry estimated scf accuracy < 0.00006476 Ry iteration # 70 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 2.020E-04 0.000E+00 total cpu time spent up to now is 2047.5 secs total energy = -1326.11832144 Ry Harris-Foulkes estimate = -1326.11834503 Ry estimated scf accuracy < 0.00003810 Ry iteration # 71 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 6.691E-04 0.000E+00 total cpu time spent up to now is 2080.4 secs total energy = -1326.11812621 Ry Harris-Foulkes estimate = -1326.11833515 Ry estimated scf accuracy < 0.00000949 Ry iteration # 72 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 2.530E-03 0.000E+00 total cpu time spent up to now is 2120.3 secs total energy = -1326.11798221 Ry Harris-Foulkes estimate = -1326.11823570 Ry estimated scf accuracy < 0.00001246 Ry iteration # 73 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 4.003E-04 0.000E+00 total cpu time spent up to now is 2161.2 secs total energy = -1326.11796990 Ry Harris-Foulkes estimate = -1326.11815119 Ry estimated scf accuracy < 0.00004713 Ry iteration # 74 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.1 negative rho (up, down): 1.561E-03 0.000E+00 total cpu time spent up to now is 2203.9 secs total energy = -1326.11802057 Ry Harris-Foulkes estimate = -1326.11828458 Ry estimated scf accuracy < 0.00011233 Ry iteration # 75 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 1.353E-03 0.000E+00 total cpu time spent up to now is 2245.0 secs total energy = -1326.11820081 Ry Harris-Foulkes estimate = -1326.11819305 Ry estimated scf accuracy < 0.00001173 Ry iteration # 76 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 1.413E-03 0.000E+00 total cpu time spent up to now is 2275.1 secs total energy = -1326.11820026 Ry Harris-Foulkes estimate = -1326.11820399 Ry estimated scf accuracy < 0.00004937 Ry iteration # 77 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 1.154E-03 0.000E+00 total cpu time spent up to now is 2300.6 secs total energy = -1326.11821171 Ry Harris-Foulkes estimate = -1326.11820098 Ry estimated scf accuracy < 0.00002148 Ry iteration # 78 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 1.199E-03 0.000E+00 total cpu time spent up to now is 2329.8 secs total energy = -1326.11821321 Ry Harris-Foulkes estimate = -1326.11821605 Ry estimated scf accuracy < 0.00002442 Ry iteration # 79 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 1.680E-03 0.000E+00 total cpu time spent up to now is 2354.7 secs total energy = -1326.11817309 Ry Harris-Foulkes estimate = -1326.11821376 Ry estimated scf accuracy < 0.00003123 Ry iteration # 80 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 5.307E-04 0.000E+00 total cpu time spent up to now is 2388.0 secs total energy = -1326.11814724 Ry Harris-Foulkes estimate = -1326.11818648 Ry estimated scf accuracy < 0.00004702 Ry iteration # 81 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 8.305E-04 0.000E+00 total cpu time spent up to now is 2428.3 secs total energy = -1326.11821208 Ry Harris-Foulkes estimate = -1326.11826486 Ry estimated scf accuracy < 0.00014841 Ry iteration # 82 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 1.221E-03 0.000E+00 total cpu time spent up to now is 2463.5 secs total energy = -1326.11821293 Ry Harris-Foulkes estimate = -1326.11823918 Ry estimated scf accuracy < 0.00001085 Ry iteration # 83 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 1.228E-03 0.000E+00 total cpu time spent up to now is 2496.2 secs total energy = -1326.11822501 Ry Harris-Foulkes estimate = -1326.11822626 Ry estimated scf accuracy < 0.00000943 Ry iteration # 84 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.1 negative rho (up, down): 8.635E-04 0.000E+00 total cpu time spent up to now is 2518.1 secs total energy = -1326.11824347 Ry Harris-Foulkes estimate = -1326.11822515 Ry estimated scf accuracy < 0.00001511 Ry iteration # 85 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.2 negative rho (up, down): 6.856E-04 0.000E+00 total cpu time spent up to now is 2548.3 secs total energy = -1326.11826397 Ry Harris-Foulkes estimate = -1326.11825727 Ry estimated scf accuracy < 0.00002633 Ry iteration # 86 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 7.432E-04 0.000E+00 total cpu time spent up to now is 2578.4 secs total energy = -1326.11826385 Ry Harris-Foulkes estimate = -1326.11826910 Ry estimated scf accuracy < 0.00015019 Ry iteration # 87 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.5 negative rho (up, down): 6.251E-04 0.000E+00 total cpu time spent up to now is 2608.7 secs total energy = -1326.11826956 Ry Harris-Foulkes estimate = -1326.11826830 Ry estimated scf accuracy < 0.00012562 Ry iteration # 88 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 6.409E-04 0.000E+00 total cpu time spent up to now is 2638.0 secs total energy = -1326.11827174 Ry Harris-Foulkes estimate = -1326.11827358 Ry estimated scf accuracy < 0.00001619 Ry iteration # 89 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.0 negative rho (up, down): 7.003E-04 0.000E+00 total cpu time spent up to now is 2660.0 secs total energy = -1326.11826512 Ry Harris-Foulkes estimate = -1326.11827179 Ry estimated scf accuracy < 0.00001542 Ry iteration # 90 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 6.090E-04 0.000E+00 total cpu time spent up to now is 2688.1 secs total energy = -1326.11827643 Ry Harris-Foulkes estimate = -1326.11826806 Ry estimated scf accuracy < 0.00014329 Ry iteration # 91 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 9.040E-04 0.000E+00 total cpu time spent up to now is 2717.1 secs total energy = -1326.11824659 Ry Harris-Foulkes estimate = -1326.11828020 Ry estimated scf accuracy < 0.00001402 Ry iteration # 92 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 1.373E-03 0.000E+00 total cpu time spent up to now is 2749.8 secs total energy = -1326.11814613 Ry Harris-Foulkes estimate = -1326.11825918 Ry estimated scf accuracy < 0.00003827 Ry iteration # 93 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 2.000E-03 0.000E+00 total cpu time spent up to now is 2787.0 secs total energy = -1326.11814380 Ry Harris-Foulkes estimate = -1326.11819285 Ry estimated scf accuracy < 0.00001109 Ry iteration # 94 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 7.678E-03 0.000E+00 total cpu time spent up to now is 2822.1 secs total energy = -1326.11763902 Ry Harris-Foulkes estimate = -1326.11816366 Ry estimated scf accuracy < 0.00044154 Ry iteration # 95 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.3 negative rho (up, down): 1.127E-02 0.000E+00 total cpu time spent up to now is 2866.0 secs total energy = -1326.11789919 Ry Harris-Foulkes estimate = -1326.11801217 Ry estimated scf accuracy < 0.00004545 Ry iteration # 96 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 1.978E-02 0.000E+00 total cpu time spent up to now is 2906.1 secs total energy = -1326.11764052 Ry Harris-Foulkes estimate = -1326.11799233 Ry estimated scf accuracy < 0.00180423 Ry iteration # 97 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.1 negative rho (up, down): 1.141E-02 0.000E+00 total cpu time spent up to now is 2948.4 secs total energy = -1326.11771457 Ry Harris-Foulkes estimate = -1326.11793165 Ry estimated scf accuracy < 0.00005071 Ry iteration # 98 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.1 negative rho (up, down): 1.306E-02 0.000E+00 total cpu time spent up to now is 2990.5 secs total energy = -1326.11796011 Ry Harris-Foulkes estimate = -1326.11798218 Ry estimated scf accuracy < 0.00016541 Ry iteration # 99 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 1.443E-02 0.000E+00 total cpu time spent up to now is 3024.0 secs total energy = -1326.11795652 Ry Harris-Foulkes estimate = -1326.11797464 Ry estimated scf accuracy < 0.00005299 Ry iteration #100 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 negative rho (up, down): 1.514E-02 0.000E+00 total cpu time spent up to now is 3056.4 secs total energy = -1326.11796058 Ry Harris-Foulkes estimate = -1326.11796588 Ry estimated scf accuracy < 0.00000881 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TlSbF4.save init_run : 16.83s CPU 10.69s WALL ( 1 calls) electrons : 4007.26s CPU 3043.05s WALL ( 1 calls) Called by init_run: wfcinit : 13.79s CPU 8.56s WALL ( 1 calls) potinit : 0.42s CPU 0.40s WALL ( 1 calls) Called by electrons: c_bands : 3197.56s CPU 2605.52s WALL ( 100 calls) sum_band : 721.46s CPU 384.72s WALL ( 100 calls) v_of_rho : 2.70s CPU 1.46s WALL ( 101 calls) v_h : 0.22s CPU 0.11s WALL ( 101 calls) v_xc : 2.48s CPU 1.35s WALL ( 101 calls) newd : 80.45s CPU 48.57s WALL ( 101 calls) mix_rho : 3.36s CPU 1.75s WALL ( 100 calls) Called by c_bands: init_us_2 : 19.32s CPU 9.99s WALL ( 3819 calls) cegterg : 2983.60s CPU 2493.45s WALL ( 1900 calls) Called by sum_band: sum_band:bec : 83.02s CPU 42.03s WALL ( 1900 calls) addusdens : 56.50s CPU 38.79s WALL ( 100 calls) Called by *egterg: h_psi : 1624.40s CPU 1171.90s WALL ( 6501 calls) s_psi : 238.85s CPU 235.37s WALL ( 6501 calls) g_psi : 5.40s CPU 5.54s WALL ( 4582 calls) cdiaghg : 518.30s CPU 525.86s WALL ( 6482 calls) cegterg:over : 193.69s CPU 193.25s WALL ( 4582 calls) cegterg:upda : 143.74s CPU 143.78s WALL ( 4582 calls) cegterg:last : 65.20s CPU 65.11s WALL ( 1900 calls) cdiaghg:chol : 33.69s CPU 34.77s WALL ( 6482 calls) cdiaghg:inve : 26.38s CPU 26.62s WALL ( 6482 calls) cdiaghg:para : 49.46s CPU 50.58s WALL ( 12964 calls) Called by h_psi: h_psi:vloc : 1031.25s CPU 689.25s WALL ( 6501 calls) h_psi:vnl : 571.68s CPU 466.85s WALL ( 6501 calls) add_vuspsi : 256.30s CPU 220.59s WALL ( 6501 calls) General routines calbec : 550.87s CPU 366.03s WALL ( 8401 calls) fft : 7.44s CPU 3.94s WALL ( 3123 calls) ffts : 1.32s CPU 0.70s WALL ( 804 calls) fftw : 1158.20s CPU 731.81s WALL ( 5161920 calls) interpolate : 2.89s CPU 1.53s WALL ( 804 calls) davcio : 0.08s CPU 2.56s WALL ( 37 calls) Parallel routines fft_scatter : 628.06s CPU 430.14s WALL ( 5165847 calls) PWSCF : 1h 7m CPU 0h51m WALL This run was terminated on: 1:24:27 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=