Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:12:27 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 164 81 22 8904 3085 454 Max 165 82 23 8907 3117 458 Sum 11815 5835 1631 641141 223405 32841 bravais-lattice index = 14 lattice parameter (alat) = 20.3709 a.u. unit-cell volume = 2312.0117 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 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)= 20.370931 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.832461 celldm(5)= 0.832461 celldm(6)= 0.832461 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.832461 0.554083 0.000000 ) a(3) = ( 0.832461 0.251712 0.493608 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.502412 -0.920337 ) b(2) = ( 0.000000 1.804783 -0.920337 ) b(3) = ( 0.000000 0.000000 2.025898 ) PseudoPot. # 1 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 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 PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential V 13.00 50.94150 V( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, 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 ) 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= 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 0.4051796), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.8103591), wk = 0.0160000 k( 4) = ( 0.0000000 0.3609566 -0.1840674), wk = 0.0160000 k( 5) = ( 0.0000000 0.3609566 0.2211122), wk = 0.0160000 k( 6) = ( 0.0000000 0.3609566 0.6262918), wk = 0.0160000 k( 7) = ( 0.0000000 0.3609566 -0.9944265), wk = 0.0160000 k( 8) = ( 0.0000000 0.3609566 -0.5892469), wk = 0.0160000 k( 9) = ( 0.0000000 0.7219133 -0.3681347), wk = 0.0160000 k( 10) = ( 0.0000000 0.7219133 0.0370449), wk = 0.0160000 k( 11) = ( 0.0000000 0.7219133 0.4422244), wk = 0.0160000 k( 12) = ( 0.0000000 0.7219133 -1.1784939), wk = 0.0160000 k( 13) = ( 0.0000000 0.7219133 -0.7733143), wk = 0.0160000 k( 14) = ( 0.2000000 -0.3004824 -0.1840674), wk = 0.0160000 k( 15) = ( 0.2000000 -0.3004824 0.2211122), wk = 0.0160000 k( 16) = ( 0.2000000 -0.3004824 0.6262918), wk = 0.0160000 k( 17) = ( 0.2000000 -0.3004824 -0.9944265), wk = 0.0160000 k( 18) = ( 0.2000000 -0.3004824 -0.5892469), wk = 0.0160000 k( 19) = ( 0.2000000 0.0604742 -0.3681347), wk = 0.0160000 k( 20) = ( 0.2000000 0.0604742 0.0370449), wk = 0.0160000 k( 21) = ( 0.2000000 0.0604742 0.4422244), wk = 0.0160000 k( 22) = ( 0.2000000 0.0604742 -1.1784939), wk = 0.0160000 k( 23) = ( 0.2000000 0.0604742 -0.7733143), wk = 0.0160000 k( 24) = ( 0.2000000 0.4214308 -0.5522021), wk = 0.0160000 k( 25) = ( 0.2000000 0.4214308 -0.1470225), wk = 0.0160000 k( 26) = ( 0.2000000 0.4214308 0.2581571), wk = 0.0160000 k( 27) = ( 0.2000000 0.4214308 -1.3625612), wk = 0.0160000 k( 28) = ( 0.2000000 0.4214308 -0.9573817), wk = 0.0160000 k( 29) = ( 0.2000000 -1.0223957 0.1840674), wk = 0.0160000 k( 30) = ( 0.2000000 -1.0223957 0.5892469), wk = 0.0160000 k( 31) = ( 0.2000000 -1.0223957 0.9944265), wk = 0.0160000 k( 32) = ( 0.2000000 -1.0223957 -0.6262918), wk = 0.0160000 k( 33) = ( 0.2000000 -1.0223957 -0.2211122), wk = 0.0160000 k( 34) = ( 0.2000000 -0.6614391 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.6614391 0.4051796), wk = 0.0160000 k( 36) = ( 0.2000000 -0.6614391 0.8103591), wk = 0.0160000 k( 37) = ( 0.2000000 -0.6614391 -0.8103591), wk = 0.0160000 k( 38) = ( 0.2000000 -0.6614391 -0.4051796), wk = 0.0160000 k( 39) = ( 0.4000000 -0.6009649 -0.3681347), wk = 0.0160000 k( 40) = ( 0.4000000 -0.6009649 0.0370449), wk = 0.0160000 k( 41) = ( 0.4000000 -0.6009649 0.4422244), wk = 0.0160000 k( 42) = ( 0.4000000 -0.6009649 -1.1784939), wk = 0.0160000 k( 43) = ( 0.4000000 -0.6009649 -0.7733143), wk = 0.0160000 k( 44) = ( 0.4000000 -0.2400082 -0.5522021), wk = 0.0160000 k( 45) = ( 0.4000000 -0.2400082 -0.1470225), wk = 0.0160000 k( 46) = ( 0.4000000 -0.2400082 0.2581571), wk = 0.0160000 k( 47) = ( 0.4000000 -0.2400082 -1.3625612), wk = 0.0160000 k( 48) = ( 0.4000000 -0.2400082 -0.9573817), wk = 0.0160000 k( 49) = ( 0.4000000 0.1209484 -0.7362694), wk = 0.0160000 k( 50) = ( 0.4000000 0.1209484 -0.3310899), wk = 0.0160000 k( 51) = ( 0.4000000 0.1209484 0.0740897), wk = 0.0160000 k( 52) = ( 0.4000000 0.1209484 -1.5466286), wk = 0.0160000 k( 53) = ( 0.4000000 0.1209484 -1.1414490), wk = 0.0160000 k( 54) = ( 0.4000000 -1.3228781 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -1.3228781 0.4051796), wk = 0.0160000 k( 56) = ( 0.4000000 -1.3228781 0.8103591), wk = 0.0160000 k( 57) = ( 0.4000000 -1.3228781 -0.8103591), wk = 0.0160000 k( 58) = ( 0.4000000 -1.3228781 -0.4051796), wk = 0.0160000 k( 59) = ( 0.4000000 -0.9619215 -0.1840674), wk = 0.0160000 k( 60) = ( 0.4000000 -0.9619215 0.2211122), wk = 0.0160000 k( 61) = ( 0.4000000 -0.9619215 0.6262918), wk = 0.0160000 k( 62) = ( 0.4000000 -0.9619215 -0.9944265), wk = 0.0160000 k( 63) = ( 0.4000000 -0.9619215 -0.5892469), 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: 641141 G-vectors FFT dimensions: ( 180, 180, 180) Smooth grid: 223405 G-vectors FFT dimensions: ( 120, 120, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.40 Mb ( 802, 196) NL pseudopotentials 3.13 Mb ( 401, 512) Each V/rho on FFT grid 1.48 Mb ( 97200) Each G-vector array 0.07 Mb ( 8905) G-vector shells 0.06 Mb ( 7843) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.59 Mb ( 802, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 3.06 Mb ( 512, 2, 196) Arrays for rho mixing 11.87 Mb ( 97200, 8) Initial potential from superposition of free atoms starting charge 163.83285, renormalised to 164.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 78.9 secs per-process dynamical memory: 9.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 348.9 secs total energy = -1225.21926779 Ry Harris-Foulkes estimate = -1230.98992298 Ry estimated scf accuracy < 6.90801574 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-03, avg # of iterations = 4.7 total cpu time spent up to now is 714.2 secs total energy = -1213.88579671 Ry Harris-Foulkes estimate = -1252.00170058 Ry estimated scf accuracy < 212.79520235 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-03, avg # of iterations = 4.0 total cpu time spent up to now is 1038.7 secs total energy = -1229.05015690 Ry Harris-Foulkes estimate = -1231.79193490 Ry estimated scf accuracy < 14.02890253 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-03, avg # of iterations = 6.5 total cpu time spent up to now is 1326.4 secs total energy = -1229.61093166 Ry Harris-Foulkes estimate = -1230.38868649 Ry estimated scf accuracy < 4.54039109 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 1.8 total cpu time spent up to now is 1555.8 secs total energy = -1230.34895309 Ry Harris-Foulkes estimate = -1230.64138195 Ry estimated scf accuracy < 6.44909078 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 2.6 total cpu time spent up to now is 1790.3 secs total energy = -1229.82703295 Ry Harris-Foulkes estimate = -1230.37420024 Ry estimated scf accuracy < 5.95614466 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 2.6 total cpu time spent up to now is 2030.5 secs total energy = -1229.99666637 Ry Harris-Foulkes estimate = -1230.23844800 Ry estimated scf accuracy < 4.22771761 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2256.8 secs total energy = -1229.87984742 Ry Harris-Foulkes estimate = -1230.12895248 Ry estimated scf accuracy < 4.91158900 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2480.7 secs total energy = -1230.18224527 Ry Harris-Foulkes estimate = -1230.22374723 Ry estimated scf accuracy < 4.22753128 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2703.8 secs total energy = -1230.08948227 Ry Harris-Foulkes estimate = -1230.18469181 Ry estimated scf accuracy < 4.10018094 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2928.9 secs total energy = -1230.14372154 Ry Harris-Foulkes estimate = -1230.09232721 Ry estimated scf accuracy < 3.69693081 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3153.8 secs total energy = -1230.13147817 Ry Harris-Foulkes estimate = -1230.14497185 Ry estimated scf accuracy < 3.95594910 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3379.7 secs total energy = -1230.11089997 Ry Harris-Foulkes estimate = -1230.13171844 Ry estimated scf accuracy < 3.91066032 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3605.0 secs total energy = -1230.10690401 Ry Harris-Foulkes estimate = -1230.11113633 Ry estimated scf accuracy < 3.82763710 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3829.7 secs total energy = -1230.11298169 Ry Harris-Foulkes estimate = -1230.10706078 Ry estimated scf accuracy < 3.81374846 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.0 total cpu time spent up to now is 4053.0 secs total energy = -1230.09575631 Ry Harris-Foulkes estimate = -1230.11308285 Ry estimated scf accuracy < 3.83876156 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.0 negative rho (up, down): 3.759E-04 0.000E+00 total cpu time spent up to now is 4278.6 secs total energy = -1227.94498213 Ry Harris-Foulkes estimate = -1230.09596005 Ry estimated scf accuracy < 3.76763633 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 4.1 negative rho (up, down): 2.453E-07 0.000E+00 total cpu time spent up to now is 4600.8 secs total energy = -1228.87034249 Ry Harris-Foulkes estimate = -1238.67844058 Ry estimated scf accuracy < 80.87627339 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 3.5 total cpu time spent up to now is 4876.5 secs total energy = -1230.59163054 Ry Harris-Foulkes estimate = -1231.36557772 Ry estimated scf accuracy < 8.39296027 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.0 total cpu time spent up to now is 5099.9 secs total energy = -1230.35170643 Ry Harris-Foulkes estimate = -1230.62202199 Ry estimated scf accuracy < 6.62256190 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.3 total cpu time spent up to now is 5325.4 secs total energy = -1230.27358638 Ry Harris-Foulkes estimate = -1230.36505819 Ry estimated scf accuracy < 5.85634304 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.3 total cpu time spent up to now is 5550.1 secs total energy = -1230.09580543 Ry Harris-Foulkes estimate = -1230.27951969 Ry estimated scf accuracy < 5.52500905 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 5.3 total cpu time spent up to now is 5822.3 secs total energy = -1230.08450449 Ry Harris-Foulkes estimate = -1230.10824266 Ry estimated scf accuracy < 4.71212781 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.4 total cpu time spent up to now is 6042.3 secs total energy = -1230.05609157 Ry Harris-Foulkes estimate = -1230.08527919 Ry estimated scf accuracy < 4.51524468 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.0 total cpu time spent up to now is 6259.6 secs total energy = -1230.05540440 Ry Harris-Foulkes estimate = -1230.06983483 Ry estimated scf accuracy < 0.37022338 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.3 total cpu time spent up to now is 6485.1 secs total energy = -1229.47388584 Ry Harris-Foulkes estimate = -1230.11555092 Ry estimated scf accuracy < 4.72438504 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 6.3 total cpu time spent up to now is 6777.2 secs total energy = -1230.25963646 Ry Harris-Foulkes estimate = -1230.68574064 Ry estimated scf accuracy < 5.84149360 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 5.2 total cpu time spent up to now is 7043.1 secs total energy = -1230.18513564 Ry Harris-Foulkes estimate = -1230.28413899 Ry estimated scf accuracy < 4.51572185 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7263.4 secs total energy = -1230.13154678 Ry Harris-Foulkes estimate = -1230.19019652 Ry estimated scf accuracy < 4.11678314 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7487.3 secs total energy = -1230.11185343 Ry Harris-Foulkes estimate = -1230.13244329 Ry estimated scf accuracy < 3.92684777 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7711.6 secs total energy = -1230.11306404 Ry Harris-Foulkes estimate = -1230.11211797 Ry estimated scf accuracy < 3.85194607 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7934.9 secs total energy = -1230.11607597 Ry Harris-Foulkes estimate = -1230.11309091 Ry estimated scf accuracy < 3.85537577 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 8159.4 secs total energy = -1230.08324891 Ry Harris-Foulkes estimate = -1230.11609464 Ry estimated scf accuracy < 3.86371231 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 8383.5 secs total energy = -1230.04672525 Ry Harris-Foulkes estimate = -1230.08356774 Ry estimated scf accuracy < 3.64351747 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 8607.9 secs total energy = -1229.96120675 Ry Harris-Foulkes estimate = -1230.07914311 Ry estimated scf accuracy < 3.93843016 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 8835.3 secs total energy = -1230.13911490 Ry Harris-Foulkes estimate = -1230.16531110 Ry estimated scf accuracy < 4.00963466 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9058.9 secs total energy = -1230.13916052 Ry Harris-Foulkes estimate = -1230.13966561 Ry estimated scf accuracy < 3.94377644 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9282.3 secs total energy = -1230.13167187 Ry Harris-Foulkes estimate = -1230.13947353 Ry estimated scf accuracy < 3.94195959 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9507.6 secs total energy = -1230.12589362 Ry Harris-Foulkes estimate = -1230.13169393 Ry estimated scf accuracy < 3.91621373 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9732.9 secs total energy = -1230.11899159 Ry Harris-Foulkes estimate = -1230.12590771 Ry estimated scf accuracy < 3.89392378 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9958.5 secs total energy = -1230.10357109 Ry Harris-Foulkes estimate = -1230.11900424 Ry estimated scf accuracy < 3.86971446 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 10182.9 secs total energy = -1230.10922254 Ry Harris-Foulkes estimate = -1230.10361813 Ry estimated scf accuracy < 3.80615686 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 10409.3 secs total energy = -1229.94962181 Ry Harris-Foulkes estimate = -1230.10923482 Ry estimated scf accuracy < 3.83031415 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 negative rho (up, down): 9.806E-06 0.000E+00 total cpu time spent up to now is 10634.0 secs total energy = -1231.30260837 Ry Harris-Foulkes estimate = -1230.19053012 Ry estimated scf accuracy < 5.01626089 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 5.1 total cpu time spent up to now is 10953.8 secs total energy = -1230.45259288 Ry Harris-Foulkes estimate = -1231.43770858 Ry estimated scf accuracy < 9.13383286 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 5.2 total cpu time spent up to now is 11243.9 secs total energy = -1230.37797959 Ry Harris-Foulkes estimate = -1230.52243445 Ry estimated scf accuracy < 6.04251674 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 11465.1 secs total energy = -1230.34367707 Ry Harris-Foulkes estimate = -1230.38125022 Ry estimated scf accuracy < 5.59164993 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.1 total cpu time spent up to now is 11681.9 secs total energy = -1230.32159953 Ry Harris-Foulkes estimate = -1230.34435575 Ry estimated scf accuracy < 5.49677070 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 11898.7 secs total energy = -1230.31180701 Ry Harris-Foulkes estimate = -1230.32184074 Ry estimated scf accuracy < 5.42170252 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12115.3 secs total energy = -1230.26383897 Ry Harris-Foulkes estimate = -1230.31193937 Ry estimated scf accuracy < 5.38373114 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12339.2 secs total energy = -1230.22972331 Ry Harris-Foulkes estimate = -1230.26413629 Ry estimated scf accuracy < 5.22873007 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.3 negative rho (up, down): 1.791E-05 0.000E+00 total cpu time spent up to now is 12564.5 secs total energy = -1227.52899612 Ry Harris-Foulkes estimate = -1230.22989364 Ry estimated scf accuracy < 5.12294705 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 5.7 total cpu time spent up to now is 13000.8 secs total energy = -1231.31340788 Ry Harris-Foulkes estimate = -1237.83803021 Ry estimated scf accuracy < 75.47279222 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 4.6 total cpu time spent up to now is 13330.5 secs total energy = -1231.14436430 Ry Harris-Foulkes estimate = -1232.22058647 Ry estimated scf accuracy < 21.74899133 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 4.2 total cpu time spent up to now is 13595.2 secs total energy = -1230.28506915 Ry Harris-Foulkes estimate = -1231.44409934 Ry estimated scf accuracy < 8.05196142 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 5.0 total cpu time spent up to now is 13932.4 secs total energy = -1230.41835485 Ry Harris-Foulkes estimate = -1230.40080716 Ry estimated scf accuracy < 4.85079236 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 14156.5 secs total energy = -1230.05515602 Ry Harris-Foulkes estimate = -1230.43255792 Ry estimated scf accuracy < 4.94470974 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 4.5 total cpu time spent up to now is 14420.7 secs total energy = -1230.08622569 Ry Harris-Foulkes estimate = -1230.07940135 Ry estimated scf accuracy < 0.26675163 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 14644.6 secs total energy = -1230.01185630 Ry Harris-Foulkes estimate = -1230.12851620 Ry estimated scf accuracy < 3.95434658 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 2.0 total cpu time spent up to now is 14878.5 secs total energy = -1229.95173081 Ry Harris-Foulkes estimate = -1230.12157146 Ry estimated scf accuracy < 4.76081868 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 1.0 negative rho (up, down): 3.170E-06 0.000E+00 total cpu time spent up to now is 15103.6 secs total energy = -1229.32038331 Ry Harris-Foulkes estimate = -1230.16794350 Ry estimated scf accuracy < 4.05494008 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 5.4 total cpu time spent up to now is 15421.5 secs total energy = -1230.44767118 Ry Harris-Foulkes estimate = -1231.07646067 Ry estimated scf accuracy < 8.34296339 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 5.6 total cpu time spent up to now is 15704.2 secs total energy = -1230.17908802 Ry Harris-Foulkes estimate = -1230.49309871 Ry estimated scf accuracy < 6.04034814 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 3.8 total cpu time spent up to now is 15953.0 secs total energy = -1230.18215401 Ry Harris-Foulkes estimate = -1230.19276399 Ry estimated scf accuracy < 4.99039593 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 1.1 total cpu time spent up to now is 16176.2 secs total energy = -1230.18771019 Ry Harris-Foulkes estimate = -1230.18309913 Ry estimated scf accuracy < 4.94956759 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16402.3 secs total energy = -1230.17902461 Ry Harris-Foulkes estimate = -1230.18802497 Ry estimated scf accuracy < 4.96632307 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16631.4 secs total energy = -1230.15546843 Ry Harris-Foulkes estimate = -1230.17925050 Ry estimated scf accuracy < 4.94559753 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16857.3 secs total energy = -1230.10278738 Ry Harris-Foulkes estimate = -1230.15565121 Ry estimated scf accuracy < 4.86264177 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 17084.6 secs total energy = -1230.05985032 Ry Harris-Foulkes estimate = -1230.10336324 Ry estimated scf accuracy < 4.64546462 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 17311.1 secs total energy = -1230.01498680 Ry Harris-Foulkes estimate = -1230.07044967 Ry estimated scf accuracy < 0.09173433 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 5.9 total cpu time spent up to now is 17656.0 secs total energy = -1230.94793462 Ry Harris-Foulkes estimate = -1230.88286842 Ry estimated scf accuracy < 7.07177010 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 17881.5 secs total energy = -1230.87544486 Ry Harris-Foulkes estimate = -1230.95371134 Ry estimated scf accuracy < 7.28060205 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 18113.2 secs total energy = -1230.84984727 Ry Harris-Foulkes estimate = -1230.87737557 Ry estimated scf accuracy < 7.09300529 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 18343.5 secs total energy = -1230.85499294 Ry Harris-Foulkes estimate = -1230.85153201 Ry estimated scf accuracy < 6.97135107 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 18574.3 secs total energy = -1230.81282728 Ry Harris-Foulkes estimate = -1230.85572451 Ry estimated scf accuracy < 6.99523063 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 18805.2 secs total energy = -1230.82320381 Ry Harris-Foulkes estimate = -1230.81300866 Ry estimated scf accuracy < 6.88921230 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 19036.0 secs total energy = -1230.74894580 Ry Harris-Foulkes estimate = -1230.82332502 Ry estimated scf accuracy < 6.92108335 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 19267.5 secs total energy = -1229.95716920 Ry Harris-Foulkes estimate = -1230.75024420 Ry estimated scf accuracy < 6.67063584 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 5.1 total cpu time spent up to now is 19623.1 secs total energy = -1229.86397641 Ry Harris-Foulkes estimate = -1230.14091520 Ry estimated scf accuracy < 4.06742333 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 5.1 total cpu time spent up to now is 19908.5 secs total energy = -1229.81215688 Ry Harris-Foulkes estimate = -1230.26039477 Ry estimated scf accuracy < 5.18978018 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 5.4 total cpu time spent up to now is 20232.1 secs total energy = -1230.10838940 Ry Harris-Foulkes estimate = -1230.32933184 Ry estimated scf accuracy < 4.62885822 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 4.2 total cpu time spent up to now is 20496.5 secs total energy = -1229.97908406 Ry Harris-Foulkes estimate = -1230.11506979 Ry estimated scf accuracy < 3.91355282 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 3.9 total cpu time spent up to now is 20741.2 secs total energy = -1230.01956280 Ry Harris-Foulkes estimate = -1230.15183508 Ry estimated scf accuracy < 4.88577721 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.3 total cpu time spent up to now is 20965.5 secs total energy = -1230.06000131 Ry Harris-Foulkes estimate = -1230.10451189 Ry estimated scf accuracy < 3.83743984 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 21188.0 secs total energy = -1230.07601066 Ry Harris-Foulkes estimate = -1230.07702804 Ry estimated scf accuracy < 0.14160413 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 21410.5 secs total energy = -1230.11664118 Ry Harris-Foulkes estimate = -1230.10117746 Ry estimated scf accuracy < 4.63496467 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 21630.6 secs total energy = -1230.09307034 Ry Harris-Foulkes estimate = -1230.11706111 Ry estimated scf accuracy < 4.71512269 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 21836.4 secs total energy = -1230.06929208 Ry Harris-Foulkes estimate = -1230.09336661 Ry estimated scf accuracy < 4.58444087 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 2.0 total cpu time spent up to now is 22047.4 secs total energy = -1230.06523708 Ry Harris-Foulkes estimate = -1230.08513947 Ry estimated scf accuracy < 0.22016906 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 22253.2 secs total energy = -1230.05747847 Ry Harris-Foulkes estimate = -1230.10838218 Ry estimated scf accuracy < 4.68388351 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 22459.2 secs total energy = -1230.07351904 Ry Harris-Foulkes estimate = -1230.07512151 Ry estimated scf accuracy < 0.49780616 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 22666.5 secs total energy = -1230.07292095 Ry Harris-Foulkes estimate = -1230.07422762 Ry estimated scf accuracy < 0.21721208 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 22872.2 secs total energy = -1230.05843418 Ry Harris-Foulkes estimate = -1230.07313079 Ry estimated scf accuracy < 0.10549968 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 2.0 total cpu time spent up to now is 23087.4 secs total energy = -1230.06026231 Ry Harris-Foulkes estimate = -1230.11631400 Ry estimated scf accuracy < 0.44753174 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 23292.5 secs total energy = -1230.05977890 Ry Harris-Foulkes estimate = -1230.09312444 Ry estimated scf accuracy < 4.50838142 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 23492.5 secs total energy = -1230.06805949 Ry Harris-Foulkes estimate = -1230.07492668 Ry estimated scf accuracy < 0.13189031 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 23693.0 secs total energy = -1230.07075022 Ry Harris-Foulkes estimate = -1230.07104066 Ry estimated scf accuracy < 0.26379697 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 23900.5 secs total energy = -1230.07217037 Ry Harris-Foulkes estimate = -1230.07093033 Ry estimated scf accuracy < 0.09833276 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 24108.7 secs total energy = -1230.07108278 Ry Harris-Foulkes estimate = -1230.07341393 Ry estimated scf accuracy < 0.89084666 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 24314.8 secs total energy = -1230.07158391 Ry Harris-Foulkes estimate = -1230.07229811 Ry estimated scf accuracy < 0.10918658 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Cs2NaVF6.save init_run : 107.54s CPU 76.42s WALL ( 1 calls) electrons : 35912.28s CPU 24236.32s WALL ( 1 calls) Called by init_run: wfcinit : 102.64s CPU 72.51s WALL ( 1 calls) potinit : 0.86s CPU 0.72s WALL ( 1 calls) Called by electrons: c_bands : 22629.10s CPU 17398.69s WALL ( 100 calls) sum_band : 13094.41s CPU 6713.33s WALL ( 100 calls) v_of_rho : 24.60s CPU 13.24s WALL ( 101 calls) v_h : 2.44s CPU 1.32s WALL ( 101 calls) v_xc : 22.16s CPU 11.92s WALL ( 101 calls) newd : 133.76s CPU 93.38s WALL ( 101 calls) mix_rho : 15.71s CPU 8.17s WALL ( 100 calls) Called by c_bands: init_us_2 : 57.01s CPU 29.69s WALL ( 12663 calls) cegterg : 21733.22s CPU 16936.09s WALL ( 6300 calls) Called by sum_band: sum_band:bec : 112.03s CPU 56.72s WALL ( 6300 calls) addusdens : 37.50s CPU 24.96s WALL ( 100 calls) Called by *egterg: h_psi : 18602.83s CPU 13892.85s WALL ( 19480 calls) s_psi : 594.95s CPU 593.13s WALL ( 19480 calls) g_psi : 7.46s CPU 8.00s WALL ( 13117 calls) cdiaghg : 1391.40s CPU 1395.81s WALL ( 19417 calls) cegterg:over : 367.91s CPU 366.51s WALL ( 13117 calls) cegterg:upda : 252.24s CPU 251.59s WALL ( 13117 calls) cegterg:last : 137.97s CPU 137.34s WALL ( 6300 calls) cdiaghg:chol : 51.68s CPU 53.35s WALL ( 19417 calls) cdiaghg:inve : 42.90s CPU 43.64s WALL ( 19417 calls) cdiaghg:para : 96.57s CPU 97.67s WALL ( 38834 calls) Called by h_psi: h_psi:vloc : 17450.92s CPU 12750.96s WALL ( 19480 calls) h_psi:vnl : 1116.50s CPU 1115.27s WALL ( 19480 calls) add_vuspsi : 568.90s CPU 568.77s WALL ( 19480 calls) General routines calbec : 1218.74s CPU 888.18s WALL ( 25780 calls) fft : 55.61s CPU 29.26s WALL ( 3123 calls) ffts : 5.85s CPU 3.15s WALL ( 804 calls) fftw : 22132.36s CPU 14015.27s WALL (13189864 calls) interpolate : 21.36s CPU 11.19s WALL ( 804 calls) davcio : 0.15s CPU 4.69s WALL ( 81 calls) Parallel routines fft_scatter : 10495.77s CPU 7952.84s WALL (13193791 calls) PWSCF : 10h 0m CPU 6h45m WALL This run was terminated on: 9:57:48 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. 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