Program PWSCF v.5.4.0 starts on 20Mar2017 at 16:53:43 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 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 32 32 9 2834 2834 447 Max 33 33 10 2847 2847 462 Sum 2355 2355 683 204609 204609 32565 bravais-lattice index = 14 lattice parameter (alat) = 13.4782 a.u. unit-cell volume = 2116.8905 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 190.00 number of Kohn-Sham states= 228 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.478222 celldm(2)= 1.000000 celldm(3)= 1.699716 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.860970 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.860970 0.508656 0.000000 ) a(3) = ( 0.000000 0.000000 1.699716 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.692636 -0.000000 ) b(2) = ( 0.000000 1.965965 -0.000000 ) b(3) = ( 0.000000 0.000000 0.588334 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Mn 15.00 54.93800 Mn( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 74 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1961112), wk = 0.0136054 k( 3) = ( 0.0000000 0.2808521 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.2808521 0.1961112), wk = 0.0136054 k( 5) = ( 0.0000000 0.5617043 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.5617043 0.1961112), wk = 0.0136054 k( 7) = ( 0.0000000 0.8425564 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.8425564 0.1961112), wk = 0.0136054 k( 9) = ( 0.1428571 0.2418052 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.2418052 0.1961112), wk = 0.0136054 k( 11) = ( 0.1428571 0.5226573 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.5226573 0.1961112), wk = 0.0136054 k( 13) = ( 0.1428571 0.8035095 -0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.8035095 0.1961112), wk = 0.0136054 k( 15) = ( 0.1428571 1.0843616 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 1.0843616 0.1961112), wk = 0.0136054 k( 17) = ( 0.1428571 -0.6007512 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.6007512 0.1961112), wk = 0.0136054 k( 19) = ( 0.1428571 -0.3198991 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.3198991 0.1961112), wk = 0.0136054 k( 21) = ( 0.1428571 -0.0390469 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.0390469 0.1961112), wk = 0.0136054 k( 23) = ( 0.2857143 0.4836104 -0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.4836104 0.1961112), wk = 0.0136054 k( 25) = ( 0.2857143 0.7644626 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.7644626 0.1961112), wk = 0.0136054 k( 27) = ( 0.2857143 1.0453147 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 1.0453147 0.1961112), wk = 0.0136054 k( 29) = ( 0.2857143 1.3261668 -0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 1.3261668 0.1961112), wk = 0.0136054 k( 31) = ( 0.2857143 -0.3589460 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.3589460 0.1961112), wk = 0.0136054 k( 33) = ( 0.2857143 -0.0780939 0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.0780939 0.1961112), wk = 0.0136054 k( 35) = ( 0.2857143 0.2027583 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 0.2027583 0.1961112), wk = 0.0136054 k( 37) = ( 0.4285714 0.7254156 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.7254156 0.1961112), wk = 0.0136054 k( 39) = ( 0.4285714 1.0062678 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 1.0062678 0.1961112), wk = 0.0136054 k( 41) = ( 0.4285714 1.2871199 -0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 1.2871199 0.1961112), wk = 0.0136054 k( 43) = ( 0.4285714 1.5679720 -0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 1.5679720 0.1961112), wk = 0.0136054 k( 45) = ( 0.4285714 -0.1171408 0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.1171408 0.1961112), wk = 0.0136054 k( 47) = ( 0.4285714 0.1637114 -0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 0.1637114 0.1961112), wk = 0.0136054 k( 49) = ( 0.4285714 0.4445635 -0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 0.4445635 0.1961112), wk = 0.0136054 k( 51) = ( 0.0000000 -0.2808521 0.1961112), wk = 0.0136054 k( 52) = ( 0.0000000 -0.5617043 0.1961112), wk = 0.0136054 k( 53) = ( 0.0000000 -0.8425564 0.1961112), wk = 0.0136054 k( 54) = ( -0.1428571 -0.2418052 0.1961112), wk = 0.0136054 k( 55) = ( -0.1428571 -0.5226573 0.1961112), wk = 0.0136054 k( 56) = ( -0.1428571 -0.8035095 0.1961112), wk = 0.0136054 k( 57) = ( -0.1428571 -1.0843616 0.1961112), wk = 0.0136054 k( 58) = ( -0.1428571 0.6007512 0.1961112), wk = 0.0136054 k( 59) = ( -0.1428571 0.3198991 0.1961112), wk = 0.0136054 k( 60) = ( -0.1428571 0.0390469 0.1961112), wk = 0.0136054 k( 61) = ( -0.2857143 -0.4836104 0.1961112), wk = 0.0136054 k( 62) = ( -0.2857143 -0.7644626 0.1961112), wk = 0.0136054 k( 63) = ( -0.2857143 -1.0453147 0.1961112), wk = 0.0136054 k( 64) = ( -0.2857143 -1.3261668 0.1961112), wk = 0.0136054 k( 65) = ( -0.2857143 0.3589460 0.1961112), wk = 0.0136054 k( 66) = ( -0.2857143 0.0780939 0.1961112), wk = 0.0136054 k( 67) = ( -0.2857143 -0.2027583 0.1961112), wk = 0.0136054 k( 68) = ( -0.4285714 -0.7254156 0.1961112), wk = 0.0136054 k( 69) = ( -0.4285714 -1.0062678 0.1961112), wk = 0.0136054 k( 70) = ( -0.4285714 -1.2871199 0.1961112), wk = 0.0136054 k( 71) = ( -0.4285714 -1.5679720 0.1961112), wk = 0.0136054 k( 72) = ( -0.4285714 0.1171408 0.1961112), wk = 0.0136054 k( 73) = ( -0.4285714 -0.1637114 0.1961112), wk = 0.0136054 k( 74) = ( -0.4285714 -0.4445635 0.1961112), wk = 0.0136054 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 k( 9) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0136054 k( 11) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 13) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 15) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 17) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 19) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 21) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 23) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0136054 k( 25) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 27) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 29) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 31) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 33) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 35) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 37) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0136054 k( 39) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0136054 k( 41) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 43) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 45) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 47) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 49) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 51) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0136054 k( 52) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0136054 k( 53) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0136054 k( 54) = ( -0.1428571 -0.0000000 0.3333333), wk = 0.0136054 k( 55) = ( -0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 56) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 57) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 58) = ( -0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 59) = ( -0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 60) = ( -0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 61) = ( -0.2857143 -0.0000000 0.3333333), wk = 0.0136054 k( 62) = ( -0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 63) = ( -0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 64) = ( -0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 65) = ( -0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 66) = ( -0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 67) = ( -0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 68) = ( -0.4285714 0.0000000 0.3333333), wk = 0.0136054 k( 69) = ( -0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 70) = ( -0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 71) = ( -0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 72) = ( -0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 73) = ( -0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 74) = ( -0.4285714 0.1428571 0.3333333), wk = 0.0136054 Dense grid: 204609 G-vectors FFT dimensions: ( 80, 80, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.57 Mb ( 738, 228) NL pseudopotentials 2.54 Mb ( 369, 452) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2847) G-vector shells 0.01 Mb ( 1383) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.27 Mb ( 738, 912) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 3.15 Mb ( 452, 2, 228) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 189.99297, renormalised to 190.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 60.1 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 267.1 secs total energy = -2208.51302134 Ry Harris-Foulkes estimate = -2212.52602190 Ry estimated scf accuracy < 4.93414481 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 4.0 total cpu time spent up to now is 546.1 secs total energy = -2202.05475320 Ry Harris-Foulkes estimate = -2229.27008523 Ry estimated scf accuracy < 189.71151829 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 5.0 total cpu time spent up to now is 861.6 secs total energy = -2206.62636909 Ry Harris-Foulkes estimate = -2219.62998646 Ry estimated scf accuracy < 122.56807193 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 4.6 total cpu time spent up to now is 1130.9 secs total energy = -2208.78816547 Ry Harris-Foulkes estimate = -2214.53611672 Ry estimated scf accuracy < 62.89002503 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 5.1 total cpu time spent up to now is 1358.3 secs total energy = -2211.23204093 Ry Harris-Foulkes estimate = -2212.21119678 Ry estimated scf accuracy < 23.34931122 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 1.1 total cpu time spent up to now is 1494.8 secs total energy = -2211.07365673 Ry Harris-Foulkes estimate = -2212.26754176 Ry estimated scf accuracy < 21.50520876 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1630.3 secs total energy = -2211.57490915 Ry Harris-Foulkes estimate = -2211.82261850 Ry estimated scf accuracy < 7.95039039 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1765.5 secs total energy = -2211.50113422 Ry Harris-Foulkes estimate = -2211.90747718 Ry estimated scf accuracy < 14.30482534 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1902.1 secs total energy = -2211.43343658 Ry Harris-Foulkes estimate = -2211.97515187 Ry estimated scf accuracy < 20.38646177 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2035.1 secs total energy = -2211.63578602 Ry Harris-Foulkes estimate = -2211.69794704 Ry estimated scf accuracy < 2.27691775 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2171.7 secs total energy = -2211.62850700 Ry Harris-Foulkes estimate = -2211.71044300 Ry estimated scf accuracy < 3.65909530 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2311.1 secs total energy = -2211.61057013 Ry Harris-Foulkes estimate = -2211.74005242 Ry estimated scf accuracy < 4.85255581 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2448.0 secs total energy = -2211.61721516 Ry Harris-Foulkes estimate = -2211.68285165 Ry estimated scf accuracy < 0.60585100 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 3.6 total cpu time spent up to now is 2630.7 secs total energy = -2211.39865363 Ry Harris-Foulkes estimate = -2211.97477741 Ry estimated scf accuracy < 13.57013274 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 3.6 total cpu time spent up to now is 2819.1 secs total energy = -2211.49023111 Ry Harris-Foulkes estimate = -2211.88141862 Ry estimated scf accuracy < 11.50704992 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 2.1 total cpu time spent up to now is 2967.0 secs total energy = -2211.62616006 Ry Harris-Foulkes estimate = -2211.69163419 Ry estimated scf accuracy < 1.87389600 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3102.7 secs total energy = -2211.63880537 Ry Harris-Foulkes estimate = -2211.69190097 Ry estimated scf accuracy < 1.49816865 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3241.2 secs total energy = -2211.64901555 Ry Harris-Foulkes estimate = -2211.68444313 Ry estimated scf accuracy < 1.32888502 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3376.1 secs total energy = -2211.59263639 Ry Harris-Foulkes estimate = -2211.72349592 Ry estimated scf accuracy < 5.14904207 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.6 total cpu time spent up to now is 3581.6 secs total energy = -2211.13040540 Ry Harris-Foulkes estimate = -2212.49178371 Ry estimated scf accuracy < 34.50446694 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.9 total cpu time spent up to now is 3817.9 secs total energy = -2211.19605024 Ry Harris-Foulkes estimate = -2212.30979376 Ry estimated scf accuracy < 39.43346132 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.4 total cpu time spent up to now is 4036.0 secs total energy = -2211.16460726 Ry Harris-Foulkes estimate = -2212.34905251 Ry estimated scf accuracy < 37.23869897 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.2 total cpu time spent up to now is 4235.5 secs total energy = -2211.59490073 Ry Harris-Foulkes estimate = -2211.75444977 Ry estimated scf accuracy < 3.09578204 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 1.5 total cpu time spent up to now is 4373.6 secs total energy = -2211.61342477 Ry Harris-Foulkes estimate = -2211.72415752 Ry estimated scf accuracy < 3.57883958 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4506.1 secs total energy = -2211.55861257 Ry Harris-Foulkes estimate = -2211.72085944 Ry estimated scf accuracy < 3.32200421 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.1 total cpu time spent up to now is 4735.2 secs total energy = -2210.72939013 Ry Harris-Foulkes estimate = -2213.21824421 Ry estimated scf accuracy < 50.59186216 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.4 total cpu time spent up to now is 4990.2 secs total energy = -2210.54706802 Ry Harris-Foulkes estimate = -2213.49009113 Ry estimated scf accuracy < 52.24197572 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.3 total cpu time spent up to now is 5286.2 secs total energy = -2209.91258458 Ry Harris-Foulkes estimate = -2215.11726059 Ry estimated scf accuracy < 89.45541304 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 6.2 total cpu time spent up to now is 5593.6 secs total energy = -2209.65438911 Ry Harris-Foulkes estimate = -2216.60752263 Ry estimated scf accuracy < 120.49145376 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.6 total cpu time spent up to now is 5896.6 secs total energy = -2211.41915140 Ry Harris-Foulkes estimate = -2211.91836978 Ry estimated scf accuracy < 10.32713408 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.8 total cpu time spent up to now is 6086.2 secs total energy = -2211.33431320 Ry Harris-Foulkes estimate = -2212.09147007 Ry estimated scf accuracy < 29.94999149 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.7 total cpu time spent up to now is 6276.3 secs total energy = -2211.31186756 Ry Harris-Foulkes estimate = -2212.12475233 Ry estimated scf accuracy < 24.35456858 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.0 total cpu time spent up to now is 6503.9 secs total energy = -2210.67957531 Ry Harris-Foulkes estimate = -2212.78019088 Ry estimated scf accuracy < 39.10097203 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.0 total cpu time spent up to now is 6759.1 secs total energy = -2209.04355014 Ry Harris-Foulkes estimate = -2215.27383024 Ry estimated scf accuracy < 69.32724202 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 6.2 total cpu time spent up to now is 7066.8 secs total energy = -2207.81637137 Ry Harris-Foulkes estimate = -2224.23726588 Ry estimated scf accuracy < 141.45113548 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 8.6 total cpu time spent up to now is 7443.7 secs total energy = -2210.53665810 Ry Harris-Foulkes estimate = -2213.28864149 Ry estimated scf accuracy < 59.70524750 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.6 total cpu time spent up to now is 7704.1 secs total energy = -2210.57658466 Ry Harris-Foulkes estimate = -2213.53680197 Ry estimated scf accuracy < 55.26157352 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.7 total cpu time spent up to now is 7984.2 secs total energy = -2210.43318772 Ry Harris-Foulkes estimate = -2213.96102309 Ry estimated scf accuracy < 91.55435525 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.9 total cpu time spent up to now is 8256.2 secs total energy = -2210.19131628 Ry Harris-Foulkes estimate = -2211.87681987 Ry estimated scf accuracy < 12.61360533 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.0 total cpu time spent up to now is 8540.0 secs total energy = -2206.78819046 Ry Harris-Foulkes estimate = -2227.93855441 Ry estimated scf accuracy < 236.90809750 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 8.2 total cpu time spent up to now is 8895.7 secs total energy = -2205.74445398 Ry Harris-Foulkes estimate = -2222.94557832 Ry estimated scf accuracy < 282.30599661 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 6.5 total cpu time spent up to now is 9229.2 secs total energy = -2207.25771179 Ry Harris-Foulkes estimate = -2220.90209054 Ry estimated scf accuracy < 117.48283759 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 7.1 total cpu time spent up to now is 9554.2 secs total energy = -2207.95993114 Ry Harris-Foulkes estimate = -2227.24568559 Ry estimated scf accuracy < 151.88542388 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 10.5 total cpu time spent up to now is 9952.5 secs total energy = -2210.01504700 Ry Harris-Foulkes estimate = -2217.93373813 Ry estimated scf accuracy < 116.06048478 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.3 total cpu time spent up to now is 10253.1 secs total energy = -2210.23634132 Ry Harris-Foulkes estimate = -2214.43446538 Ry estimated scf accuracy < 61.30281274 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.0 total cpu time spent up to now is 10552.3 secs total energy = -2209.17998790 Ry Harris-Foulkes estimate = -2217.34790411 Ry estimated scf accuracy < 113.57047375 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.7 total cpu time spent up to now is 10846.6 secs total energy = -2209.16799602 Ry Harris-Foulkes estimate = -2217.31126903 Ry estimated scf accuracy < 100.14857846 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.3 total cpu time spent up to now is 11148.9 secs total energy = -2202.35245756 Ry Harris-Foulkes estimate = -2220.34298330 Ry estimated scf accuracy < 156.27375754 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 7.0 total cpu time spent up to now is 11494.1 secs total energy = -2200.62801774 Ry Harris-Foulkes estimate = -2256.08747697 Ry estimated scf accuracy < 338.97916752 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 10.1 total cpu time spent up to now is 11954.6 secs total energy = -2204.37002018 Ry Harris-Foulkes estimate = -2226.50216325 Ry estimated scf accuracy < 221.55882247 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 8.0 total cpu time spent up to now is 12305.8 secs total energy = -2199.81994035 Ry Harris-Foulkes estimate = -2239.87843922 Ry estimated scf accuracy < 526.58629783 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 9.8 total cpu time spent up to now is 12762.2 secs total energy = -2209.11568643 Ry Harris-Foulkes estimate = -2218.41989935 Ry estimated scf accuracy < 112.17759430 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.9 total cpu time spent up to now is 13078.1 secs total energy = -2210.76550586 Ry Harris-Foulkes estimate = -2213.34008257 Ry estimated scf accuracy < 42.69497300 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.5 total cpu time spent up to now is 13390.6 secs total energy = -2207.28754969 Ry Harris-Foulkes estimate = -2219.00683184 Ry estimated scf accuracy < 116.28456667 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.6 total cpu time spent up to now is 13682.8 secs total energy = -2204.77329077 Ry Harris-Foulkes estimate = -2228.59646043 Ry estimated scf accuracy < 166.66073373 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 7.3 total cpu time spent up to now is 14024.5 secs total energy = -2204.13013247 Ry Harris-Foulkes estimate = -2232.72919508 Ry estimated scf accuracy < 234.21092794 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 8.1 total cpu time spent up to now is 14399.8 secs total energy = -2204.77829086 Ry Harris-Foulkes estimate = -2233.56594616 Ry estimated scf accuracy < 182.44258924 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 9.0 total cpu time spent up to now is 14802.6 secs total energy = -2204.70985055 Ry Harris-Foulkes estimate = -2229.82926747 Ry estimated scf accuracy < 253.16042768 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 10.0 total cpu time spent up to now is 15255.3 secs total energy = -2210.80858919 Ry Harris-Foulkes estimate = -2213.37953751 Ry estimated scf accuracy < 53.49398639 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.0 total cpu time spent up to now is 15549.1 secs total energy = -2209.93249060 Ry Harris-Foulkes estimate = -2217.94097548 Ry estimated scf accuracy < 108.86260567 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.2 total cpu time spent up to now is 15843.6 secs total energy = -2209.82203839 Ry Harris-Foulkes estimate = -2212.57634694 Ry estimated scf accuracy < 46.67212164 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.0 total cpu time spent up to now is 16129.8 secs total energy = -2202.98373750 Ry Harris-Foulkes estimate = -2228.10736907 Ry estimated scf accuracy < 226.93486399 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 7.6 total cpu time spent up to now is 16513.7 secs total energy = -2204.44180250 Ry Harris-Foulkes estimate = -2235.34718766 Ry estimated scf accuracy < 205.49255309 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 9.4 total cpu time spent up to now is 16877.5 secs total energy = -2205.84581086 Ry Harris-Foulkes estimate = -2230.89176854 Ry estimated scf accuracy < 255.51219136 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 10.1 total cpu time spent up to now is 17280.6 secs total energy = -2211.09195038 Ry Harris-Foulkes estimate = -2213.15922501 Ry estimated scf accuracy < 37.39077119 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.2 total cpu time spent up to now is 17507.8 secs total energy = -2211.29584473 Ry Harris-Foulkes estimate = -2212.59870970 Ry estimated scf accuracy < 41.33519509 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.2 total cpu time spent up to now is 17743.9 secs total energy = -2210.40428128 Ry Harris-Foulkes estimate = -2213.44711114 Ry estimated scf accuracy < 65.63031320 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.6 total cpu time spent up to now is 18023.6 secs total energy = -2209.23643622 Ry Harris-Foulkes estimate = -2215.84762931 Ry estimated scf accuracy < 116.51001050 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.9 total cpu time spent up to now is 18321.0 secs total energy = -2209.77886038 Ry Harris-Foulkes estimate = -2214.54304019 Ry estimated scf accuracy < 71.55514775 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.2 total cpu time spent up to now is 18620.9 secs total energy = -2204.26584351 Ry Harris-Foulkes estimate = -2212.78303833 Ry estimated scf accuracy < 41.60731035 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 6.8 total cpu time spent up to now is 18948.9 secs total energy = -2197.33437907 Ry Harris-Foulkes estimate = -2265.40543214 Ry estimated scf accuracy < 562.41409581 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 9.5 total cpu time spent up to now is 19430.7 secs total energy = -2208.50607608 Ry Harris-Foulkes estimate = -2226.19578610 Ry estimated scf accuracy < 178.32980226 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 6.3 total cpu time spent up to now is 19770.9 secs total energy = -2211.58956133 Ry Harris-Foulkes estimate = -2215.30143108 Ry estimated scf accuracy < 77.54354242 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.1 total cpu time spent up to now is 20050.9 secs total energy = -2212.34420844 Ry Harris-Foulkes estimate = -2213.12647253 Ry estimated scf accuracy < 43.89727926 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 3.7 total cpu time spent up to now is 20220.5 secs total energy = -2210.96895142 Ry Harris-Foulkes estimate = -2212.61672190 Ry estimated scf accuracy < 32.45133812 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.9 total cpu time spent up to now is 20524.2 secs total energy = -2208.48690414 Ry Harris-Foulkes estimate = -2218.44719564 Ry estimated scf accuracy < 104.87584422 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 7.4 total cpu time spent up to now is 20856.5 secs total energy = -2207.12009954 Ry Harris-Foulkes estimate = -2225.24526983 Ry estimated scf accuracy < 217.78193775 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 9.0 total cpu time spent up to now is 21193.8 secs total energy = -2209.82920135 Ry Harris-Foulkes estimate = -2221.05117714 Ry estimated scf accuracy < 155.42333566 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.3 total cpu time spent up to now is 21491.6 secs total energy = -2209.20476787 Ry Harris-Foulkes estimate = -2214.84354842 Ry estimated scf accuracy < 56.29510683 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 7.2 total cpu time spent up to now is 21814.3 secs total energy = -2205.63372073 Ry Harris-Foulkes estimate = -2238.34303159 Ry estimated scf accuracy < 247.46749061 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 10.2 total cpu time spent up to now is 22257.1 secs total energy = -2208.98438252 Ry Harris-Foulkes estimate = -2218.31768102 Ry estimated scf accuracy < 167.11068458 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.7 total cpu time spent up to now is 22537.8 secs total energy = -2210.55295497 Ry Harris-Foulkes estimate = -2214.83990810 Ry estimated scf accuracy < 90.43205432 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.3 total cpu time spent up to now is 22810.3 secs total energy = -2211.32136073 Ry Harris-Foulkes estimate = -2213.51720550 Ry estimated scf accuracy < 52.74845384 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.0 total cpu time spent up to now is 23030.8 secs total energy = -2201.81312219 Ry Harris-Foulkes estimate = -2212.21108138 Ry estimated scf accuracy < 20.50312722 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.2 total cpu time spent up to now is 23331.5 secs total energy = -2204.62646703 Ry Harris-Foulkes estimate = -2268.26315391 Ry estimated scf accuracy < 385.35768819 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 9.6 total cpu time spent up to now is 23764.1 secs total energy = -2211.79263140 Ry Harris-Foulkes estimate = -2218.08884814 Ry estimated scf accuracy < 89.23632444 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.3 total cpu time spent up to now is 24064.2 secs total energy = -2211.72403932 Ry Harris-Foulkes estimate = -2214.18199309 Ry estimated scf accuracy < 86.28733672 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.3 total cpu time spent up to now is 24310.4 secs total energy = -2210.97474747 Ry Harris-Foulkes estimate = -2213.19843923 Ry estimated scf accuracy < 48.26942681 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.1 total cpu time spent up to now is 24587.1 secs total energy = -2208.56207516 Ry Harris-Foulkes estimate = -2220.33880746 Ry estimated scf accuracy < 116.32898673 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 9.1 total cpu time spent up to now is 24940.3 secs total energy = -2211.50937737 Ry Harris-Foulkes estimate = -2212.15031035 Ry estimated scf accuracy < 20.53524420 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.6 total cpu time spent up to now is 25185.1 secs total energy = -2210.34839497 Ry Harris-Foulkes estimate = -2214.42765952 Ry estimated scf accuracy < 82.99319963 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.0 total cpu time spent up to now is 25455.8 secs total energy = -2209.71228281 Ry Harris-Foulkes estimate = -2215.65426438 Ry estimated scf accuracy < 155.71627881 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.7 total cpu time spent up to now is 25735.4 secs total energy = -2204.45149983 Ry Harris-Foulkes estimate = -2212.80399936 Ry estimated scf accuracy < 38.46346853 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.0 total cpu time spent up to now is 26037.1 secs total energy = -2201.32071676 Ry Harris-Foulkes estimate = -2254.38337910 Ry estimated scf accuracy < 374.27921968 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 9.4 total cpu time spent up to now is 26513.9 secs total energy = -2210.37190324 Ry Harris-Foulkes estimate = -2216.50328860 Ry estimated scf accuracy < 85.11608860 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 6.4 total cpu time spent up to now is 26806.3 secs total energy = -2209.53645312 Ry Harris-Foulkes estimate = -2219.13033595 Ry estimated scf accuracy < 114.76630429 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.8 total cpu time spent up to now is 27097.6 secs total energy = -2210.98036719 Ry Harris-Foulkes estimate = -2216.09318288 Ry estimated scf accuracy < 110.12868008 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.8 total cpu time spent up to now is 27376.4 secs total energy = -2211.13356473 Ry Harris-Foulkes estimate = -2213.80639681 Ry estimated scf accuracy < 51.30851344 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.2 total cpu time spent up to now is 27640.5 secs total energy = -2208.15196963 Ry Harris-Foulkes estimate = -2213.30586629 Ry estimated scf accuracy < 41.60291819 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.0 total cpu time spent up to now is 27922.9 secs total energy = -2203.56696666 Ry Harris-Foulkes estimate = -2237.21209971 Ry estimated scf accuracy < 234.16177140 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Mn5As4.save init_run : 87.97s CPU 59.49s WALL ( 1 calls) electrons : 36002.20s CPU 27863.16s WALL ( 1 calls) Called by init_run: wfcinit : 86.68s CPU 58.75s WALL ( 1 calls) potinit : 0.20s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 30760.11s CPU 25172.48s WALL ( 100 calls) sum_band : 5188.82s CPU 2662.43s WALL ( 100 calls) v_of_rho : 2.62s CPU 1.43s WALL ( 101 calls) v_h : 0.21s CPU 0.10s WALL ( 101 calls) v_xc : 2.41s CPU 1.33s WALL ( 101 calls) newd : 46.54s CPU 24.20s WALL ( 101 calls) mix_rho : 2.75s CPU 1.44s WALL ( 100 calls) Called by c_bands: init_us_2 : 48.67s CPU 25.34s WALL ( 14874 calls) cegterg : 30099.16s CPU 24827.06s WALL ( 7400 calls) Called by sum_band: sum_band:bec : 37.52s CPU 19.12s WALL ( 7400 calls) addusdens : 5.14s CPU 4.02s WALL ( 100 calls) Called by *egterg: h_psi : 19180.52s CPU 14016.19s WALL ( 47057 calls) s_psi : 645.54s CPU 643.84s WALL ( 47057 calls) g_psi : 23.43s CPU 24.25s WALL ( 39583 calls) cdiaghg : 6142.57s CPU 6159.73s WALL ( 46983 calls) cegterg:over : 1602.74s CPU 1600.92s WALL ( 39583 calls) cegterg:upda : 1180.58s CPU 1179.80s WALL ( 39583 calls) cegterg:last : 725.34s CPU 725.65s WALL ( 10970 calls) cdiaghg:chol : 289.42s CPU 292.76s WALL ( 46983 calls) cdiaghg:inve : 247.22s CPU 247.68s WALL ( 46983 calls) cdiaghg:para : 499.75s CPU 503.32s WALL ( 93966 calls) Called by h_psi: h_psi:vloc : 17038.96s CPU 11885.14s WALL ( 47057 calls) h_psi:vnl : 2070.89s CPU 2071.49s WALL ( 47057 calls) add_vuspsi : 1007.91s CPU 1009.55s WALL ( 47057 calls) General routines calbec : 1809.94s CPU 1442.44s WALL ( 54457 calls) fft : 6.74s CPU 3.72s WALL ( 1919 calls) fftw : 20565.88s CPU 13498.40s WALL (29514552 calls) davcio : 0.17s CPU 6.27s WALL ( 92 calls) Parallel routines fft_scatter : 9614.97s CPU 7700.77s WALL (29516471 calls) PWSCF : 10h 1m CPU 7h45m WALL This run was terminated on: 0:39:14 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=