Program PWSCF v.5.1.1 starts on 19Jun2016 at 19:48: 4 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 159 45 13 7536 1129 184 Max 160 46 14 7539 1153 187 Sum 7639 2169 647 361781 54729 8879 bravais-lattice index = 14 lattice parameter (alat) = 10.9286 a.u. unit-cell volume = 940.8124 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 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)= 10.928602 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.479594 celldm(5)= -0.479594 celldm(6)= -0.040812 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.040812 0.999167 0.000000 ) a(3) = ( -0.479594 -0.499583 0.721392 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.040847 0.693105 ) b(2) = ( 0.000000 1.000834 0.693105 ) b(3) = ( 0.000000 0.000000 1.386209 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 2 for Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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 K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) K 9.00 39.09830 K( 1.00) 2 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -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_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 72 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2310349), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4620697), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6931046), wk = 0.0066667 k( 5) = ( 0.0000000 0.2001668 0.1386209), wk = 0.0133333 k( 6) = ( 0.0000000 0.2001668 0.3696558), wk = 0.0133333 k( 7) = ( 0.0000000 0.2001668 0.6006906), wk = 0.0133333 k( 8) = ( 0.0000000 0.2001668 -0.5544836), wk = 0.0133333 k( 9) = ( 0.0000000 0.2001668 -0.3234488), wk = 0.0133333 k( 10) = ( 0.0000000 0.2001668 -0.0924139), wk = 0.0133333 k( 11) = ( 0.0000000 0.4003335 0.2772418), wk = 0.0133333 k( 12) = ( 0.0000000 0.4003335 0.5082767), wk = 0.0133333 k( 13) = ( 0.0000000 0.4003335 0.7393115), wk = 0.0133333 k( 14) = ( 0.0000000 0.4003335 -0.4158627), wk = 0.0133333 k( 15) = ( 0.0000000 0.4003335 -0.1848279), wk = 0.0133333 k( 16) = ( 0.0000000 0.4003335 0.0462070), wk = 0.0133333 k( 17) = ( 0.2000000 0.0081693 0.1386209), wk = 0.0133333 k( 18) = ( 0.2000000 0.0081693 0.3696558), wk = 0.0133333 k( 19) = ( 0.2000000 0.0081693 0.6006906), wk = 0.0133333 k( 20) = ( 0.2000000 0.0081693 -0.5544836), wk = 0.0133333 k( 21) = ( 0.2000000 0.0081693 -0.3234488), wk = 0.0133333 k( 22) = ( 0.2000000 0.0081693 -0.0924139), wk = 0.0133333 k( 23) = ( 0.2000000 0.2083361 0.2772418), wk = 0.0133333 k( 24) = ( 0.2000000 0.2083361 0.5082767), wk = 0.0133333 k( 25) = ( 0.2000000 0.2083361 0.7393115), wk = 0.0133333 k( 26) = ( 0.2000000 0.2083361 -0.4158627), wk = 0.0133333 k( 27) = ( 0.2000000 0.2083361 -0.1848279), wk = 0.0133333 k( 28) = ( 0.2000000 0.2083361 0.0462070), wk = 0.0133333 k( 29) = ( 0.2000000 0.4085029 0.4158627), wk = 0.0133333 k( 30) = ( 0.2000000 0.4085029 0.6468976), wk = 0.0133333 k( 31) = ( 0.2000000 0.4085029 0.8779324), wk = 0.0133333 k( 32) = ( 0.2000000 0.4085029 -0.2772418), wk = 0.0133333 k( 33) = ( 0.2000000 0.4085029 -0.0462070), wk = 0.0133333 k( 34) = ( 0.2000000 0.4085029 0.1848279), wk = 0.0133333 k( 35) = ( 0.2000000 -0.3921642 -0.1386209), wk = 0.0133333 k( 36) = ( 0.2000000 -0.3921642 0.0924139), wk = 0.0133333 k( 37) = ( 0.2000000 -0.3921642 0.3234488), wk = 0.0133333 k( 38) = ( 0.2000000 -0.3921642 -0.8317255), wk = 0.0133333 k( 39) = ( 0.2000000 -0.3921642 -0.6006906), wk = 0.0133333 k( 40) = ( 0.2000000 -0.3921642 -0.3696558), wk = 0.0133333 k( 41) = ( 0.2000000 -0.1919975 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.1919975 0.2310349), wk = 0.0266667 k( 43) = ( 0.2000000 -0.1919975 0.4620697), wk = 0.0266667 k( 44) = ( 0.2000000 -0.1919975 -0.6931046), wk = 0.0133333 k( 45) = ( 0.4000000 0.0163386 0.2772418), wk = 0.0133333 k( 46) = ( 0.4000000 0.0163386 0.5082767), wk = 0.0133333 k( 47) = ( 0.4000000 0.0163386 0.7393115), wk = 0.0133333 k( 48) = ( 0.4000000 0.0163386 -0.4158627), wk = 0.0133333 k( 49) = ( 0.4000000 0.0163386 -0.1848279), wk = 0.0133333 k( 50) = ( 0.4000000 0.0163386 0.0462070), wk = 0.0133333 k( 51) = ( 0.4000000 0.2165054 0.4158627), wk = 0.0133333 k( 52) = ( 0.4000000 0.2165054 0.6468976), wk = 0.0133333 k( 53) = ( 0.4000000 0.2165054 0.8779324), wk = 0.0133333 k( 54) = ( 0.4000000 0.2165054 -0.2772418), wk = 0.0133333 k( 55) = ( 0.4000000 0.2165054 -0.0462070), wk = 0.0133333 k( 56) = ( 0.4000000 0.2165054 0.1848279), wk = 0.0133333 k( 57) = ( 0.4000000 0.4166722 0.5544836), wk = 0.0133333 k( 58) = ( 0.4000000 0.4166722 0.7855185), wk = 0.0133333 k( 59) = ( 0.4000000 0.4166722 1.0165533), wk = 0.0133333 k( 60) = ( 0.4000000 0.4166722 -0.1386209), wk = 0.0133333 k( 61) = ( 0.4000000 0.4166722 0.0924139), wk = 0.0133333 k( 62) = ( 0.4000000 0.4166722 0.3234488), wk = 0.0133333 k( 63) = ( 0.4000000 -0.3839949 0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.3839949 0.2310349), wk = 0.0266667 k( 65) = ( 0.4000000 -0.3839949 0.4620697), wk = 0.0266667 k( 66) = ( 0.4000000 -0.3839949 -0.6931046), wk = 0.0133333 k( 67) = ( 0.4000000 -0.1838282 0.1386209), wk = 0.0133333 k( 68) = ( 0.4000000 -0.1838282 0.3696558), wk = 0.0133333 k( 69) = ( 0.4000000 -0.1838282 0.6006906), wk = 0.0133333 k( 70) = ( 0.4000000 -0.1838282 -0.5544836), wk = 0.0133333 k( 71) = ( 0.4000000 -0.1838282 -0.3234488), wk = 0.0133333 k( 72) = ( 0.4000000 -0.1838282 -0.0924139), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0133333 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0133333 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0133333 k( 9) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0133333 k( 10) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0133333 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0133333 k( 12) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0133333 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0133333 k( 14) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0133333 k( 15) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0133333 k( 16) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0133333 k( 17) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 0.0000000 0.1666667), wk = 0.0133333 k( 19) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0133333 k( 20) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0133333 k( 21) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0133333 k( 22) = ( 0.2000000 0.0000000 -0.1666667), wk = 0.0133333 k( 23) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0133333 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0133333 k( 25) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 26) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0133333 k( 27) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0133333 k( 28) = ( 0.2000000 0.2000000 -0.1666667), wk = 0.0133333 k( 29) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0133333 k( 30) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0133333 k( 31) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0133333 k( 32) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0133333 k( 33) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0133333 k( 34) = ( 0.2000000 0.4000000 -0.1666667), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0266667 k( 43) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 44) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0133333 k( 46) = ( 0.4000000 0.0000000 0.1666667), wk = 0.0133333 k( 47) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0133333 k( 48) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0133333 k( 49) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0133333 k( 50) = ( 0.4000000 0.0000000 -0.1666667), wk = 0.0133333 k( 51) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0133333 k( 52) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0133333 k( 53) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0133333 k( 54) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0133333 k( 55) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0133333 k( 56) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0133333 k( 57) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0133333 k( 58) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0133333 k( 59) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0133333 k( 60) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0133333 k( 61) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0133333 k( 62) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0133333 k( 63) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0266667 k( 65) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 66) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 67) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0133333 k( 68) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0133333 k( 69) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0133333 k( 70) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0133333 Dense grid: 361781 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 54729 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 302, 80) NL pseudopotentials 0.44 Mb ( 151, 192) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.06 Mb ( 7537) G-vector shells 0.03 Mb ( 3446) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.47 Mb ( 302, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.47 Mb ( 192, 2, 80) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 65.94300, renormalised to 66.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 56.7 secs per-process dynamical memory: 93.4 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 126.7 secs total energy = -515.65234979 Ry Harris-Foulkes estimate = -517.00116662 Ry estimated scf accuracy < 3.07170457 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-03, avg # of iterations = 3.0 total cpu time spent up to now is 191.6 secs total energy = -515.92794736 Ry Harris-Foulkes estimate = -516.81422502 Ry estimated scf accuracy < 3.55287899 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-03, avg # of iterations = 2.0 total cpu time spent up to now is 244.8 secs total energy = -516.42520613 Ry Harris-Foulkes estimate = -516.48093701 Ry estimated scf accuracy < 0.28378290 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 5.4 total cpu time spent up to now is 318.6 secs total energy = -516.45561872 Ry Harris-Foulkes estimate = -516.46223146 Ry estimated scf accuracy < 0.03461268 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 7.5 total cpu time spent up to now is 415.0 secs total energy = -516.46320067 Ry Harris-Foulkes estimate = -516.46567174 Ry estimated scf accuracy < 0.01540677 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 2.1 total cpu time spent up to now is 468.4 secs total energy = -516.46543309 Ry Harris-Foulkes estimate = -516.46520912 Ry estimated scf accuracy < 0.00108772 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 7.3 total cpu time spent up to now is 568.8 secs total energy = -516.46557188 Ry Harris-Foulkes estimate = -516.46573819 Ry estimated scf accuracy < 0.00132739 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 2.9 total cpu time spent up to now is 628.6 secs total energy = -516.46455676 Ry Harris-Foulkes estimate = -516.46576971 Ry estimated scf accuracy < 0.00029627 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 701.4 secs total energy = -516.46098038 Ry Harris-Foulkes estimate = -516.46483253 Ry estimated scf accuracy < 0.00062424 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 768.6 secs total energy = -516.46061520 Ry Harris-Foulkes estimate = -516.46137440 Ry estimated scf accuracy < 0.00077785 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 1.0 negative rho (up, down): 7.296E-05 0.000E+00 total cpu time spent up to now is 818.2 secs total energy = -516.41772524 Ry Harris-Foulkes estimate = -516.46062419 Ry estimated scf accuracy < 0.00050279 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 14.4 total cpu time spent up to now is 947.6 secs total energy = -516.43977814 Ry Harris-Foulkes estimate = -516.42592621 Ry estimated scf accuracy < 0.00413867 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 7.2 negative rho (up, down): 1.335E-04 0.000E+00 total cpu time spent up to now is 1079.8 secs total energy = -516.39861581 Ry Harris-Foulkes estimate = -516.44177585 Ry estimated scf accuracy < 0.00138105 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 10.5 total cpu time spent up to now is 1197.8 secs total energy = -516.39909035 Ry Harris-Foulkes estimate = -516.45211539 Ry estimated scf accuracy < 0.03606905 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 9.7 total cpu time spent up to now is 1315.1 secs total energy = -516.44748129 Ry Harris-Foulkes estimate = -516.44635594 Ry estimated scf accuracy < 0.00040114 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.6 total cpu time spent up to now is 1375.2 secs total energy = -516.45298700 Ry Harris-Foulkes estimate = -516.44749743 Ry estimated scf accuracy < 0.00037138 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 7.7 total cpu time spent up to now is 1473.6 secs total energy = -516.45833024 Ry Harris-Foulkes estimate = -516.45309820 Ry estimated scf accuracy < 0.00037433 Ry iteration # 18 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 2.7 total cpu time spent up to now is 1537.3 secs total energy = -516.43502665 Ry Harris-Foulkes estimate = -516.45847447 Ry estimated scf accuracy < 0.00045850 Ry iteration # 19 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 7.5 total cpu time spent up to now is 1670.8 secs total energy = -516.44474394 Ry Harris-Foulkes estimate = -516.43879147 Ry estimated scf accuracy < 0.00096609 Ry iteration # 20 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 6.4 total cpu time spent up to now is 1764.1 secs total energy = -516.44500245 Ry Harris-Foulkes estimate = -516.44491612 Ry estimated scf accuracy < 0.00085140 Ry iteration # 21 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1820.5 secs total energy = -516.44393205 Ry Harris-Foulkes estimate = -516.44504360 Ry estimated scf accuracy < 0.00098287 Ry iteration # 22 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1877.0 secs total energy = -516.44403045 Ry Harris-Foulkes estimate = -516.44399318 Ry estimated scf accuracy < 0.00122934 Ry iteration # 23 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 2.0 negative rho (up, down): 1.019E-05 0.000E+00 total cpu time spent up to now is 1936.0 secs total energy = -516.42167517 Ry Harris-Foulkes estimate = -516.44406082 Ry estimated scf accuracy < 0.00143334 Ry iteration # 24 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 7.2 total cpu time spent up to now is 2054.9 secs total energy = -516.42856586 Ry Harris-Foulkes estimate = -516.43785735 Ry estimated scf accuracy < 0.00315568 Ry iteration # 25 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 5.6 negative rho (up, down): 2.346E-08 0.000E+00 total cpu time spent up to now is 2162.4 secs total energy = -516.43676288 Ry Harris-Foulkes estimate = -516.44413210 Ry estimated scf accuracy < 0.00103154 Ry iteration # 26 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 4.2 total cpu time spent up to now is 2252.5 secs total energy = -516.44752743 Ry Harris-Foulkes estimate = -516.43741109 Ry estimated scf accuracy < 0.00232965 Ry iteration # 27 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 7.5 total cpu time spent up to now is 2365.7 secs total energy = -516.45521143 Ry Harris-Foulkes estimate = -516.44804049 Ry estimated scf accuracy < 0.00147420 Ry iteration # 28 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 2.3 total cpu time spent up to now is 2427.8 secs total energy = -516.46327720 Ry Harris-Foulkes estimate = -516.45528249 Ry estimated scf accuracy < 0.00127866 Ry iteration # 29 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2485.0 secs total energy = -516.45916086 Ry Harris-Foulkes estimate = -516.46338273 Ry estimated scf accuracy < 0.00096473 Ry iteration # 30 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2543.7 secs total energy = -516.46250438 Ry Harris-Foulkes estimate = -516.45920354 Ry estimated scf accuracy < 0.00109725 Ry iteration # 31 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2599.8 secs total energy = -516.45677256 Ry Harris-Foulkes estimate = -516.46255300 Ry estimated scf accuracy < 0.00080585 Ry iteration # 32 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2653.6 secs total energy = -516.45875449 Ry Harris-Foulkes estimate = -516.45678737 Ry estimated scf accuracy < 0.00062435 Ry iteration # 33 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2707.5 secs total energy = -516.44646813 Ry Harris-Foulkes estimate = -516.45876619 Ry estimated scf accuracy < 0.00055011 Ry iteration # 34 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.6 total cpu time spent up to now is 2795.7 secs total energy = -516.46318985 Ry Harris-Foulkes estimate = -516.45102701 Ry estimated scf accuracy < 0.00098213 Ry iteration # 35 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 4.2 total cpu time spent up to now is 2872.6 secs total energy = -516.46332902 Ry Harris-Foulkes estimate = -516.46334094 Ry estimated scf accuracy < 0.00084937 Ry iteration # 36 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2938.3 secs total energy = -516.44619501 Ry Harris-Foulkes estimate = -516.46377080 Ry estimated scf accuracy < 0.00051985 Ry iteration # 37 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 4.7 total cpu time spent up to now is 3028.7 secs total energy = -516.45033952 Ry Harris-Foulkes estimate = -516.44745969 Ry estimated scf accuracy < 0.00043554 Ry iteration # 38 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3083.1 secs total energy = -516.45577307 Ry Harris-Foulkes estimate = -516.45035887 Ry estimated scf accuracy < 0.00044065 Ry iteration # 39 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 4.4 total cpu time spent up to now is 3153.4 secs total energy = -516.44698732 Ry Harris-Foulkes estimate = -516.45582478 Ry estimated scf accuracy < 0.00044942 Ry iteration # 40 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 4.1 negative rho (up, down): 5.596E-06 0.000E+00 total cpu time spent up to now is 3232.8 secs total energy = -516.43460189 Ry Harris-Foulkes estimate = -516.44739333 Ry estimated scf accuracy < 0.00071285 Ry iteration # 41 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 7.3 total cpu time spent up to now is 3356.0 secs total energy = -516.45345105 Ry Harris-Foulkes estimate = -516.43598793 Ry estimated scf accuracy < 0.00220792 Ry iteration # 42 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 8.8 total cpu time spent up to now is 3498.4 secs total energy = -516.46467984 Ry Harris-Foulkes estimate = -516.45492798 Ry estimated scf accuracy < 0.00129978 Ry iteration # 43 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3566.2 secs total energy = -516.45787828 Ry Harris-Foulkes estimate = -516.46495752 Ry estimated scf accuracy < 0.00092051 Ry iteration # 44 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3640.5 secs total energy = -516.44191893 Ry Harris-Foulkes estimate = -516.45879772 Ry estimated scf accuracy < 0.00038222 Ry iteration # 45 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 7.2 total cpu time spent up to now is 3772.0 secs total energy = -516.45779562 Ry Harris-Foulkes estimate = -516.44775785 Ry estimated scf accuracy < 0.00239597 Ry iteration # 46 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 6.9 total cpu time spent up to now is 3878.0 secs total energy = -516.47199646 Ry Harris-Foulkes estimate = -516.45865066 Ry estimated scf accuracy < 0.00469870 Ry iteration # 47 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.4 total cpu time spent up to now is 3951.9 secs total energy = -516.47172616 Ry Harris-Foulkes estimate = -516.47219270 Ry estimated scf accuracy < 0.00388289 Ry iteration # 48 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 4023.1 secs total energy = -516.45745226 Ry Harris-Foulkes estimate = -516.47238074 Ry estimated scf accuracy < 0.00716271 Ry iteration # 49 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.5 total cpu time spent up to now is 4101.2 secs total energy = -516.46645636 Ry Harris-Foulkes estimate = -516.45774181 Ry estimated scf accuracy < 0.00583829 Ry iteration # 50 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 4.0 negative rho (up, down): 4.413E-05 0.000E+00 total cpu time spent up to now is 4191.1 secs total energy = -516.44771283 Ry Harris-Foulkes estimate = -516.47324786 Ry estimated scf accuracy < 0.03036852 Ry iteration # 51 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 8.3 negative rho (up, down): 3.308E-03 0.000E+00 total cpu time spent up to now is 4306.0 secs total energy = -516.38938266 Ry Harris-Foulkes estimate = -516.45074186 Ry estimated scf accuracy < 0.01776629 Ry iteration # 52 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 7.2 negative rho (up, down): 3.456E-03 0.000E+00 total cpu time spent up to now is 4417.5 secs total energy = -516.41336917 Ry Harris-Foulkes estimate = -516.41835005 Ry estimated scf accuracy < 0.00910665 Ry iteration # 53 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 6.0 total cpu time spent up to now is 4516.2 secs total energy = -516.42061852 Ry Harris-Foulkes estimate = -516.41592734 Ry estimated scf accuracy < 0.01155236 Ry iteration # 54 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 17.5 negative rho (up, down): 2.798E-04 0.000E+00 total cpu time spent up to now is 4677.6 secs total energy = -516.43503426 Ry Harris-Foulkes estimate = -516.49184658 Ry estimated scf accuracy < 0.06060993 Ry iteration # 55 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 14.0 negative rho (up, down): 2.147E-03 0.000E+00 total cpu time spent up to now is 4807.8 secs total energy = -516.41944473 Ry Harris-Foulkes estimate = -516.44636625 Ry estimated scf accuracy < 0.01926636 Ry iteration # 56 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 5.3 negative rho (up, down): 3.376E-03 0.000E+00 total cpu time spent up to now is 4910.4 secs total energy = -516.41741558 Ry Harris-Foulkes estimate = -516.42662476 Ry estimated scf accuracy < 0.01126970 Ry iteration # 57 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 5.6 negative rho (up, down): 1.743E-03 0.000E+00 total cpu time spent up to now is 5007.5 secs total energy = -516.42333276 Ry Harris-Foulkes estimate = -516.41939117 Ry estimated scf accuracy < 0.01094258 Ry iteration # 58 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.7 negative rho (up, down): 5.139E-03 0.000E+00 total cpu time spent up to now is 5083.7 secs total energy = -516.40950423 Ry Harris-Foulkes estimate = -516.42351798 Ry estimated scf accuracy < 0.00865136 Ry iteration # 59 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 4.0 negative rho (up, down): 2.510E-06 0.000E+00 total cpu time spent up to now is 5171.2 secs total energy = -516.42461420 Ry Harris-Foulkes estimate = -516.41281147 Ry estimated scf accuracy < 0.01008376 Ry iteration # 60 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 7.3 negative rho (up, down): 4.223E-04 0.000E+00 total cpu time spent up to now is 5288.6 secs total energy = -516.44599767 Ry Harris-Foulkes estimate = -516.46004176 Ry estimated scf accuracy < 0.02388394 Ry iteration # 61 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 5.0 negative rho (up, down): 1.211E-02 0.000E+00 total cpu time spent up to now is 5399.7 secs total energy = -516.37885399 Ry Harris-Foulkes estimate = -516.44806052 Ry estimated scf accuracy < 0.02143589 Ry iteration # 62 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 5.0 negative rho (up, down): 1.187E-02 0.000E+00 total cpu time spent up to now is 5509.2 secs total energy = -516.39938702 Ry Harris-Foulkes estimate = -516.40497387 Ry estimated scf accuracy < 0.01622071 Ry iteration # 63 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.2 negative rho (up, down): 4.428E-03 0.000E+00 total cpu time spent up to now is 5587.0 secs total energy = -516.40943077 Ry Harris-Foulkes estimate = -516.40131585 Ry estimated scf accuracy < 0.01498327 Ry iteration # 64 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 4.3 negative rho (up, down): 8.131E-03 0.000E+00 total cpu time spent up to now is 5679.3 secs total energy = -516.39173534 Ry Harris-Foulkes estimate = -516.41006065 Ry estimated scf accuracy < 0.00865002 Ry iteration # 65 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.1 negative rho (up, down): 3.074E-03 0.000E+00 total cpu time spent up to now is 5761.6 secs total energy = -516.40387611 Ry Harris-Foulkes estimate = -516.39470221 Ry estimated scf accuracy < 0.00862219 Ry iteration # 66 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 4.1 negative rho (up, down): 5.409E-03 0.000E+00 total cpu time spent up to now is 5853.5 secs total energy = -516.39119508 Ry Harris-Foulkes estimate = -516.40450287 Ry estimated scf accuracy < 0.00430972 Ry iteration # 67 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 5933.7 secs total energy = -516.43072237 Ry Harris-Foulkes estimate = -516.39261786 Ry estimated scf accuracy < 0.00519514 Ry iteration # 68 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 16.9 negative rho (up, down): 1.097E-03 0.000E+00 total cpu time spent up to now is 6082.0 secs total energy = -516.40773690 Ry Harris-Foulkes estimate = -516.45225778 Ry estimated scf accuracy < 0.00076085 Ry iteration # 69 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 14.1 total cpu time spent up to now is 6236.7 secs total energy = -516.52324014 Ry Harris-Foulkes estimate = -516.49064884 Ry estimated scf accuracy < 0.19093133 Ry iteration # 70 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 14.7 negative rho (up, down): 5.983E-04 0.000E+00 total cpu time spent up to now is 6374.3 secs total energy = -516.54015556 Ry Harris-Foulkes estimate = -516.53476316 Ry estimated scf accuracy < 0.19938139 Ry iteration # 71 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 14.3 negative rho (up, down): 1.318E-01 0.000E+00 total cpu time spent up to now is 6517.1 secs total energy = -516.52630182 Ry Harris-Foulkes estimate = -516.57540642 Ry estimated scf accuracy < 0.50110585 Ry iteration # 72 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 13.2 negative rho (up, down): 2.071E+01 0.000E+00 total cpu time spent up to now is 6718.9 secs total energy = -494.76276254 Ry Harris-Foulkes estimate = -517.62325654 Ry estimated scf accuracy < 66.69963822 Ry iteration # 73 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 19.3 negative rho (up, down): 1.167E+01 0.000E+00 total cpu time spent up to now is 6930.9 secs total energy = -518.14643684 Ry Harris-Foulkes estimate = -519.28918382 Ry estimated scf accuracy < 7.81800679 Ry iteration # 74 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 13.9 negative rho (up, down): 5.198E+00 0.000E+00 total cpu time spent up to now is 7146.8 secs total energy = -518.19454146 Ry Harris-Foulkes estimate = -518.53861939 Ry estimated scf accuracy < 26.50613784 Ry iteration # 75 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 15.3 negative rho (up, down): 8.973E-01 0.000E+00 total cpu time spent up to now is 7335.5 secs total energy = -510.95006201 Ry Harris-Foulkes estimate = -519.63488265 Ry estimated scf accuracy < 369.58908451 Ry iteration # 76 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 18.6 negative rho (up, down): 3.224E+00 0.000E+00 total cpu time spent up to now is 7535.8 secs total energy = -516.18336426 Ry Harris-Foulkes estimate = -517.75149920 Ry estimated scf accuracy < 106.07894210 Ry iteration # 77 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 11.3 negative rho (up, down): 2.384E+01 0.000E+00 total cpu time spent up to now is 7730.0 secs total energy = -506.62864383 Ry Harris-Foulkes estimate = -522.93171973 Ry estimated scf accuracy < 496.82859687 Ry iteration # 78 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 19.4 negative rho (up, down): 1.600E+01 0.000E+00 total cpu time spent up to now is 7944.7 secs total energy = -517.65902248 Ry Harris-Foulkes estimate = -519.00500557 Ry estimated scf accuracy < 17.04487773 Ry iteration # 79 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 12.8 negative rho (up, down): 1.688E+01 0.000E+00 total cpu time spent up to now is 8158.2 secs total energy = -517.31809927 Ry Harris-Foulkes estimate = -518.40225080 Ry estimated scf accuracy < 100.89586435 Ry iteration # 80 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 16.1 negative rho (up, down): 1.942E+01 0.000E+00 total cpu time spent up to now is 8351.8 secs total energy = -515.52460246 Ry Harris-Foulkes estimate = -518.55587192 Ry estimated scf accuracy < 124.07121760 Ry iteration # 81 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 14.9 negative rho (up, down): 1.323E+01 0.000E+00 total cpu time spent up to now is 8545.9 secs total energy = -517.15084497 Ry Harris-Foulkes estimate = -517.78967200 Ry estimated scf accuracy < 93.17603793 Ry iteration # 82 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 14.0 negative rho (up, down): 1.310E+01 0.000E+00 total cpu time spent up to now is 8765.8 secs total energy = -516.85529800 Ry Harris-Foulkes estimate = -518.02965521 Ry estimated scf accuracy < 123.57065962 Ry iteration # 83 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 14.0 negative rho (up, down): 1.403E+01 0.000E+00 total cpu time spent up to now is 8953.4 secs total energy = -517.76460329 Ry Harris-Foulkes estimate = -518.01027662 Ry estimated scf accuracy < 363.96300325 Ry iteration # 84 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 19.4 negative rho (up, down): 3.047E+01 0.000E+00 total cpu time spent up to now is 9160.3 secs total energy = -499.94657875 Ry Harris-Foulkes estimate = -525.26297176 Ry estimated scf accuracy < 3474.89597655 Ry iteration # 85 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 20.0 negative rho (up, down): 1.719E+01 0.000E+00 total cpu time spent up to now is 9380.2 secs total energy = -515.51206073 Ry Harris-Foulkes estimate = -516.26976974 Ry estimated scf accuracy < 5.10298722 Ry iteration # 86 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 10.3 negative rho (up, down): 1.214E+01 0.000E+00 total cpu time spent up to now is 9560.0 secs total energy = -516.47115724 Ry Harris-Foulkes estimate = -516.67387417 Ry estimated scf accuracy < 8.69089889 Ry iteration # 87 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 15.1 negative rho (up, down): 1.036E+01 0.000E+00 total cpu time spent up to now is 9756.5 secs total energy = -516.49195046 Ry Harris-Foulkes estimate = -516.91236532 Ry estimated scf accuracy < 110.74667471 Ry iteration # 88 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 15.9 negative rho (up, down): 6.694E+00 0.000E+00 total cpu time spent up to now is 9945.0 secs total energy = -516.53109247 Ry Harris-Foulkes estimate = -516.95009119 Ry estimated scf accuracy < 9.39094666 Ry iteration # 89 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 12.7 negative rho (up, down): 3.001E+01 0.000E+00 total cpu time spent up to now is 10140.5 secs total energy = -490.21941624 Ry Harris-Foulkes estimate = -520.30637763 Ry estimated scf accuracy < 993.49405185 Ry iteration # 90 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 13.7 negative rho (up, down): 2.374E+01 0.000E+00 total cpu time spent up to now is 10323.6 secs total energy = -495.44311715 Ry Harris-Foulkes estimate = -526.66037202 Ry estimated scf accuracy < 424.63441072 Ry iteration # 91 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 20.0 negative rho (up, down): 1.303E+01 0.000E+00 total cpu time spent up to now is 10531.2 secs total energy = -516.58263269 Ry Harris-Foulkes estimate = -516.58309716 Ry estimated scf accuracy < 98.50854374 Ry iteration # 92 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 16.3 negative rho (up, down): 2.066E+01 0.000E+00 total cpu time spent up to now is 10727.1 secs total energy = -507.50485864 Ry Harris-Foulkes estimate = -518.21492070 Ry estimated scf accuracy < 676.42987873 Ry iteration # 93 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 15.0 negative rho (up, down): 1.187E+01 0.000E+00 total cpu time spent up to now is 10952.3 secs total energy = -516.70392226 Ry Harris-Foulkes estimate = -517.97168243 Ry estimated scf accuracy < 8.06488607 Ry iteration # 94 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 14.8 negative rho (up, down): 7.677E+00 0.000E+00 total cpu time spent up to now is 11158.0 secs total energy = -517.11932152 Ry Harris-Foulkes estimate = -517.37471647 Ry estimated scf accuracy < 45.70589812 Ry iteration # 95 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 15.9 negative rho (up, down): 5.783E+00 0.000E+00 total cpu time spent up to now is 11349.1 secs total energy = -516.87060500 Ry Harris-Foulkes estimate = -517.35912797 Ry estimated scf accuracy < 79.95434638 Ry iteration # 96 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 15.2 negative rho (up, down): 4.678E+00 0.000E+00 total cpu time spent up to now is 11545.8 secs total energy = -517.13416342 Ry Harris-Foulkes estimate = -517.21024337 Ry estimated scf accuracy < 23.27399311 Ry iteration # 97 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 14.2 negative rho (up, down): 4.052E+00 0.000E+00 total cpu time spent up to now is 11723.7 secs total energy = -516.96438656 Ry Harris-Foulkes estimate = -517.28097914 Ry estimated scf accuracy < 61.55266821 Ry iteration # 98 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 13.3 negative rho (up, down): 3.013E+00 0.000E+00 total cpu time spent up to now is 11934.2 secs total energy = -517.06378917 Ry Harris-Foulkes estimate = -517.49664983 Ry estimated scf accuracy < 13.65566082 Ry iteration # 99 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 13.5 negative rho (up, down): 1.832E+01 0.000E+00 total cpu time spent up to now is 12144.2 secs total energy = -504.08409936 Ry Harris-Foulkes estimate = -519.64439574 Ry estimated scf accuracy < 1206.78870670 Ry iteration #100 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-07, avg # of iterations = 13.6 negative rho (up, down): 1.002E+01 0.000E+00 total cpu time spent up to now is 12333.3 secs total energy = -517.27334628 Ry Harris-Foulkes estimate = -518.01913542 Ry estimated scf accuracy < 5.93492302 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file K3MnO4.save init_run : 26.55s CPU 35.97s WALL ( 1 calls) electrons : 12149.09s CPU 12277.02s WALL ( 1 calls) Called by init_run: wfcinit : 18.52s CPU 19.71s WALL ( 1 calls) potinit : 0.57s CPU 2.03s WALL ( 1 calls) Called by electrons: c_bands : 10593.49s CPU 10710.03s WALL ( 100 calls) sum_band : 1442.38s CPU 1451.69s WALL ( 100 calls) v_of_rho : 5.39s CPU 6.34s WALL ( 101 calls) v_h : 0.47s CPU 0.48s WALL ( 101 calls) v_xc : 4.92s CPU 5.50s WALL ( 101 calls) newd : 102.33s CPU 102.68s WALL ( 101 calls) mix_rho : 3.95s CPU 4.64s WALL ( 100 calls) Called by c_bands: init_us_2 : 7.12s CPU 9.75s WALL ( 14472 calls) cegterg : 10458.42s CPU 10573.42s WALL ( 7200 calls) Called by sum_band: sum_band:bec : 51.28s CPU 53.19s WALL ( 7200 calls) addusdens : 52.57s CPU 52.81s WALL ( 100 calls) Called by *egterg: h_psi : 5038.55s CPU 5093.11s WALL ( 67661 calls) s_psi : 394.94s CPU 395.20s WALL ( 67661 calls) g_psi : 8.67s CPU 8.73s WALL ( 60389 calls) cdiaghg : 3511.81s CPU 3501.15s WALL ( 67589 calls) cegterg:over : 722.34s CPU 708.57s WALL ( 60389 calls) cegterg:upda : 239.04s CPU 254.08s WALL ( 60389 calls) cegterg:last : 160.04s CPU 163.35s WALL ( 11490 calls) Called by h_psi: h_psi:vloc : 4249.76s CPU 4294.01s WALL ( 67661 calls) h_psi:vnl : 783.25s CPU 789.27s WALL ( 67661 calls) add_vuspsi : 295.76s CPU 316.72s WALL ( 67661 calls) General routines calbec : 591.96s CPU 576.05s WALL ( 74861 calls) fft : 11.66s CPU 13.11s WALL ( 3123 calls) ffts : 0.51s CPU 0.51s WALL ( 804 calls) fftw : 4116.18s CPU 4183.58s WALL (11169768 calls) interpolate : 3.42s CPU 3.48s WALL ( 804 calls) davcio : 0.01s CPU 2.96s WALL ( 90 calls) Parallel routines fft_scatter : 2493.02s CPU 2479.63s WALL (11173695 calls) PWSCF : 3h23m CPU 3h25m WALL This run was terminated on: 23:13:42 19Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=