Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:21:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 126 126 34 5641 5641 797 Max 127 127 35 5645 5645 802 Sum 4543 4543 1237 203137 203137 28763 bravais-lattice index = 14 lattice parameter (alat) = 14.3726 a.u. unit-cell volume = 2099.3696 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 276.00 number of Kohn-Sham states= 332 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)= 14.372577 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Mn 15.00 54.93800 Mn( 1.00) Ni 10.00 58.69340 Ni( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0625000 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0312500 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0625000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0625000 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0625000 k( 14) = ( -0.2500000 -0.1443376 -0.1020621), wk = 0.0312500 k( 15) = ( -0.2500000 -0.1443376 0.2041241), wk = 0.0312500 k( 16) = ( -0.2500000 -0.1443376 -0.7144345), wk = 0.0312500 k( 17) = ( -0.2500000 -0.1443376 -0.4082483), wk = 0.0312500 k( 18) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0156250 k( 19) = ( 0.5000000 0.2886751 0.5103104), wk = 0.0312500 k( 20) = ( 0.5000000 0.2886751 -0.4082483), wk = 0.0156250 k( 21) = ( 0.5000000 0.5773503 0.1020621), wk = 0.0625000 k( 22) = ( -0.7500000 0.1443376 0.1020621), wk = 0.0625000 k( 23) = ( -0.7500000 0.1443376 0.4082483), wk = 0.0312500 k( 24) = ( -0.7500000 0.1443376 -0.2041241), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000 k( 14) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 15) = ( -0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0312500 k( 17) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0156250 k( 19) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0312500 k( 20) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0156250 k( 21) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0625000 k( 22) = ( -0.7500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 23) = ( -0.7500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( -0.7500000 -0.2500000 -0.5000000), wk = 0.0312500 Dense grid: 203137 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.32 Mb ( 1444, 332) NL pseudopotentials 8.99 Mb ( 722, 816) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.04 Mb ( 5644) G-vector shells 0.01 Mb ( 1022) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 29.26 Mb ( 1444, 1328) Each subspace H/S matrix 1.68 Mb ( 332, 332) Each matrix 8.27 Mb ( 816, 2, 332) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 275.98954, renormalised to 276.00000 Starting wfc are 416 randomized atomic wfcs total cpu time spent up to now is 43.3 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 193.6 secs total energy = -3290.64616365 Ry Harris-Foulkes estimate = -3311.19336510 Ry estimated scf accuracy < 23.82471242 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-03, avg # of iterations = 4.5 total cpu time spent up to now is 436.3 secs total energy = -3269.35252198 Ry Harris-Foulkes estimate = -3434.30314605 Ry estimated scf accuracy < 995.07124097 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-03, avg # of iterations = 4.8 total cpu time spent up to now is 681.2 secs total energy = -3306.93526547 Ry Harris-Foulkes estimate = -3309.88419904 Ry estimated scf accuracy < 7.91330143 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 2.1 total cpu time spent up to now is 794.5 secs total energy = -3308.06702667 Ry Harris-Foulkes estimate = -3308.38902691 Ry estimated scf accuracy < 2.64560536 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-04, avg # of iterations = 1.1 total cpu time spent up to now is 883.3 secs total energy = -3307.95317603 Ry Harris-Foulkes estimate = -3308.57595122 Ry estimated scf accuracy < 12.32675868 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 971.3 secs total energy = -3308.17186120 Ry Harris-Foulkes estimate = -3308.26127110 Ry estimated scf accuracy < 0.62172718 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 1.2 total cpu time spent up to now is 1061.3 secs total energy = -3308.15707577 Ry Harris-Foulkes estimate = -3308.33810783 Ry estimated scf accuracy < 3.88167582 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 1.4 total cpu time spent up to now is 1151.2 secs total energy = -3308.10980855 Ry Harris-Foulkes estimate = -3308.36720002 Ry estimated scf accuracy < 5.33211257 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1239.3 secs total energy = -3308.23793569 Ry Harris-Foulkes estimate = -3308.24557915 Ry estimated scf accuracy < 0.07459512 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 4.9 total cpu time spent up to now is 1368.0 secs total energy = -3308.21868554 Ry Harris-Foulkes estimate = -3308.26677063 Ry estimated scf accuracy < 0.58939895 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1467.2 secs total energy = -3308.23839027 Ry Harris-Foulkes estimate = -3308.24934508 Ry estimated scf accuracy < 0.19783178 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1555.1 secs total energy = -3308.24368126 Ry Harris-Foulkes estimate = -3308.24568236 Ry estimated scf accuracy < 0.02075610 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1649.2 secs total energy = -3308.24051862 Ry Harris-Foulkes estimate = -3308.24948462 Ry estimated scf accuracy < 0.18111602 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1737.3 secs total energy = -3308.24382192 Ry Harris-Foulkes estimate = -3308.24604796 Ry estimated scf accuracy < 0.02683959 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-06, avg # of iterations = 1.1 total cpu time spent up to now is 1825.8 secs total energy = -3308.24134969 Ry Harris-Foulkes estimate = -3308.24873803 Ry estimated scf accuracy < 0.16685624 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1913.8 secs total energy = -3308.24499050 Ry Harris-Foulkes estimate = -3308.24513799 Ry estimated scf accuracy < 0.00082614 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 3.7 total cpu time spent up to now is 2030.1 secs total energy = -3308.24483437 Ry Harris-Foulkes estimate = -3308.24534490 Ry estimated scf accuracy < 0.00822214 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 3.2 total cpu time spent up to now is 2157.5 secs total energy = -3308.24396562 Ry Harris-Foulkes estimate = -3308.24628503 Ry estimated scf accuracy < 0.04404182 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 3.7 total cpu time spent up to now is 2291.3 secs total energy = -3308.24498046 Ry Harris-Foulkes estimate = -3308.24518340 Ry estimated scf accuracy < 0.00116482 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 3.1 total cpu time spent up to now is 2428.9 secs total energy = -3308.24388672 Ry Harris-Foulkes estimate = -3308.24642543 Ry estimated scf accuracy < 0.04082652 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 3.1 total cpu time spent up to now is 2565.2 secs total energy = -3308.24511434 Ry Harris-Foulkes estimate = -3308.24516154 Ry estimated scf accuracy < 0.00072029 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2659.1 secs total energy = -3308.24490376 Ry Harris-Foulkes estimate = -3308.24538572 Ry estimated scf accuracy < 0.01119644 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 1.7 total cpu time spent up to now is 2750.9 secs total energy = -3308.24509047 Ry Harris-Foulkes estimate = -3308.24517319 Ry estimated scf accuracy < 0.00125261 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 1.2 total cpu time spent up to now is 2840.9 secs total energy = -3308.24498810 Ry Harris-Foulkes estimate = -3308.24528358 Ry estimated scf accuracy < 0.00483728 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 2.9 total cpu time spent up to now is 2957.8 secs total energy = -3308.24467457 Ry Harris-Foulkes estimate = -3308.24559667 Ry estimated scf accuracy < 0.02063659 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3076.7 secs total energy = -3308.24482046 Ry Harris-Foulkes estimate = -3308.24546158 Ry estimated scf accuracy < 0.01002521 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3195.0 secs total energy = -3308.24487293 Ry Harris-Foulkes estimate = -3308.24540562 Ry estimated scf accuracy < 0.01026748 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 2.2 total cpu time spent up to now is 3293.4 secs total energy = -3308.24497155 Ry Harris-Foulkes estimate = -3308.24529745 Ry estimated scf accuracy < 0.00639716 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3407.9 secs total energy = -3308.24486278 Ry Harris-Foulkes estimate = -3308.24542455 Ry estimated scf accuracy < 0.01116582 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3503.6 secs total energy = -3308.24501207 Ry Harris-Foulkes estimate = -3308.24515993 Ry estimated scf accuracy < 0.00055142 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.6 total cpu time spent up to now is 3651.0 secs total energy = -3308.24308612 Ry Harris-Foulkes estimate = -3308.24725571 Ry estimated scf accuracy < 0.08825923 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.9 total cpu time spent up to now is 3801.8 secs total energy = -3308.24463360 Ry Harris-Foulkes estimate = -3308.24555411 Ry estimated scf accuracy < 0.01953824 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.6 total cpu time spent up to now is 3952.7 secs total energy = -3308.24330458 Ry Harris-Foulkes estimate = -3308.24696064 Ry estimated scf accuracy < 0.07676478 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.5 total cpu time spent up to now is 4090.9 secs total energy = -3308.24483880 Ry Harris-Foulkes estimate = -3308.24544662 Ry estimated scf accuracy < 0.00943524 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.0 total cpu time spent up to now is 4216.6 secs total energy = -3308.24483864 Ry Harris-Foulkes estimate = -3308.24543752 Ry estimated scf accuracy < 0.01345280 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.0 total cpu time spent up to now is 4326.0 secs total energy = -3308.24496731 Ry Harris-Foulkes estimate = -3308.24530128 Ry estimated scf accuracy < 0.00483036 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.0 total cpu time spent up to now is 4442.9 secs total energy = -3308.24472300 Ry Harris-Foulkes estimate = -3308.24551917 Ry estimated scf accuracy < 0.01549690 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.4 total cpu time spent up to now is 4570.0 secs total energy = -3308.24431007 Ry Harris-Foulkes estimate = -3308.24598458 Ry estimated scf accuracy < 0.03675602 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.8 total cpu time spent up to now is 4710.5 secs total energy = -3308.24411680 Ry Harris-Foulkes estimate = -3308.24549514 Ry estimated scf accuracy < 0.01533879 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.1 total cpu time spent up to now is 4905.6 secs total energy = -3308.23699265 Ry Harris-Foulkes estimate = -3308.25365907 Ry estimated scf accuracy < 0.30549056 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.1 total cpu time spent up to now is 5095.5 secs total energy = -3308.24417380 Ry Harris-Foulkes estimate = -3308.24592633 Ry estimated scf accuracy < 0.03510796 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.1 total cpu time spent up to now is 5258.3 secs total energy = -3308.24050295 Ry Harris-Foulkes estimate = -3308.24985576 Ry estimated scf accuracy < 0.23095515 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.1 total cpu time spent up to now is 5424.6 secs total energy = -3308.24422189 Ry Harris-Foulkes estimate = -3308.24584293 Ry estimated scf accuracy < 0.02959223 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.4 total cpu time spent up to now is 5572.4 secs total energy = -3308.24288715 Ry Harris-Foulkes estimate = -3308.24722321 Ry estimated scf accuracy < 0.07119664 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.0 total cpu time spent up to now is 5765.1 secs total energy = -3308.23743551 Ry Harris-Foulkes estimate = -3308.25198333 Ry estimated scf accuracy < 0.32875107 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.2 total cpu time spent up to now is 5992.4 secs total energy = -3308.22774377 Ry Harris-Foulkes estimate = -3308.26219677 Ry estimated scf accuracy < 0.68082493 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.1 total cpu time spent up to now is 6221.4 secs total energy = -3308.22912073 Ry Harris-Foulkes estimate = -3308.26066132 Ry estimated scf accuracy < 0.66895795 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.1 total cpu time spent up to now is 6442.1 secs total energy = -3308.23405557 Ry Harris-Foulkes estimate = -3308.25377588 Ry estimated scf accuracy < 0.36701776 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.5 total cpu time spent up to now is 6654.8 secs total energy = -3308.21077090 Ry Harris-Foulkes estimate = -3308.27977658 Ry estimated scf accuracy < 1.37578746 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.2 total cpu time spent up to now is 6871.2 secs total energy = -3308.23970859 Ry Harris-Foulkes estimate = -3308.24733744 Ry estimated scf accuracy < 0.07229960 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.7 total cpu time spent up to now is 7089.1 secs total energy = -3308.16882219 Ry Harris-Foulkes estimate = -3308.32482938 Ry estimated scf accuracy < 3.73940865 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.7 total cpu time spent up to now is 7309.0 secs total energy = -3308.21573107 Ry Harris-Foulkes estimate = -3308.26470505 Ry estimated scf accuracy < 0.88994442 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 5.0 total cpu time spent up to now is 7551.1 secs total energy = -3308.01940381 Ry Harris-Foulkes estimate = -3308.47462281 Ry estimated scf accuracy < 10.35466728 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 5.0 total cpu time spent up to now is 7793.1 secs total energy = -3308.16692625 Ry Harris-Foulkes estimate = -3308.31946850 Ry estimated scf accuracy < 2.29696717 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 5.0 total cpu time spent up to now is 8025.2 secs total energy = -3308.13152658 Ry Harris-Foulkes estimate = -3308.35831399 Ry estimated scf accuracy < 5.33422198 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 5.0 total cpu time spent up to now is 8255.4 secs total energy = -3308.18522661 Ry Harris-Foulkes estimate = -3308.30511805 Ry estimated scf accuracy < 2.40086059 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.8 total cpu time spent up to now is 8478.3 secs total energy = -3308.19521408 Ry Harris-Foulkes estimate = -3308.28890755 Ry estimated scf accuracy < 1.86372378 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.8 total cpu time spent up to now is 8703.7 secs total energy = -3308.15531914 Ry Harris-Foulkes estimate = -3308.33182294 Ry estimated scf accuracy < 3.78029973 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 5.0 total cpu time spent up to now is 8931.3 secs total energy = -3308.10324473 Ry Harris-Foulkes estimate = -3308.27796826 Ry estimated scf accuracy < 1.40536955 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 6.0 total cpu time spent up to now is 9207.6 secs total energy = -3307.15504850 Ry Harris-Foulkes estimate = -3309.66281614 Ry estimated scf accuracy < 40.90720134 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 6.2 total cpu time spent up to now is 9494.8 secs total energy = -3307.61996138 Ry Harris-Foulkes estimate = -3308.85561923 Ry estimated scf accuracy < 24.34039675 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 6.4 total cpu time spent up to now is 9785.2 secs total energy = -3306.84913669 Ry Harris-Foulkes estimate = -3310.45445284 Ry estimated scf accuracy < 59.83061097 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 8.6 total cpu time spent up to now is 10144.5 secs total energy = -3308.05390275 Ry Harris-Foulkes estimate = -3308.40998775 Ry estimated scf accuracy < 6.61210003 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 5.2 total cpu time spent up to now is 10400.8 secs total energy = -3307.90795516 Ry Harris-Foulkes estimate = -3308.57604252 Ry estimated scf accuracy < 9.70095915 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 5.5 total cpu time spent up to now is 10668.9 secs total energy = -3307.64049205 Ry Harris-Foulkes estimate = -3308.89274860 Ry estimated scf accuracy < 25.92373354 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 5.9 total cpu time spent up to now is 10946.2 secs total energy = -3307.34835512 Ry Harris-Foulkes estimate = -3309.41214967 Ry estimated scf accuracy < 31.85826055 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 6.2 total cpu time spent up to now is 11234.0 secs total energy = -3306.85641651 Ry Harris-Foulkes estimate = -3309.72458948 Ry estimated scf accuracy < 49.65027130 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 6.1 total cpu time spent up to now is 11518.1 secs total energy = -3306.33143729 Ry Harris-Foulkes estimate = -3309.29915284 Ry estimated scf accuracy < 49.98593520 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 7.0 total cpu time spent up to now is 11847.6 secs total energy = -3303.17529298 Ry Harris-Foulkes estimate = -3317.31814943 Ry estimated scf accuracy < 182.17140434 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 8.6 total cpu time spent up to now is 12217.3 secs total energy = -3307.09640900 Ry Harris-Foulkes estimate = -3309.76418183 Ry estimated scf accuracy < 39.56816347 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 6.8 total cpu time spent up to now is 12525.1 secs total energy = -3306.71562241 Ry Harris-Foulkes estimate = -3310.67421938 Ry estimated scf accuracy < 61.52203213 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 7.3 total cpu time spent up to now is 12855.7 secs total energy = -3305.51194435 Ry Harris-Foulkes estimate = -3309.69919507 Ry estimated scf accuracy < 51.36160965 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 8.4 total cpu time spent up to now is 13463.2 secs total energy = -3302.62480644 Ry Harris-Foulkes estimate = -3325.30234516 Ry estimated scf accuracy < 187.53060303 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 13.0 total cpu time spent up to now is 14006.3 secs total energy = -3301.44797644 Ry Harris-Foulkes estimate = -3321.36302985 Ry estimated scf accuracy < 220.62766677 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 8.4 total cpu time spent up to now is 14410.6 secs total energy = -3304.82621804 Ry Harris-Foulkes estimate = -3314.85077214 Ry estimated scf accuracy < 105.40617963 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 9.0 total cpu time spent up to now is 14827.4 secs total energy = -3304.90551696 Ry Harris-Foulkes estimate = -3315.08105680 Ry estimated scf accuracy < 94.13828777 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 8.8 total cpu time spent up to now is 15249.5 secs total energy = -3301.08461027 Ry Harris-Foulkes estimate = -3316.88910877 Ry estimated scf accuracy < 242.96203016 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 7.8 total cpu time spent up to now is 15640.6 secs total energy = -3301.63631129 Ry Harris-Foulkes estimate = -3320.81848915 Ry estimated scf accuracy < 245.52357620 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 8.0 total cpu time spent up to now is 16021.7 secs total energy = -3301.93588107 Ry Harris-Foulkes estimate = -3313.24716656 Ry estimated scf accuracy < 142.03664315 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 10.0 total cpu time spent up to now is 16483.7 secs total energy = -3299.96417143 Ry Harris-Foulkes estimate = -3332.50741244 Ry estimated scf accuracy < 235.08635024 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 12.8 total cpu time spent up to now is 17063.5 secs total energy = -3298.91471122 Ry Harris-Foulkes estimate = -3324.16449212 Ry estimated scf accuracy < 157.31297210 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 12.0 total cpu time spent up to now is 17567.4 secs total energy = -3300.26361170 Ry Harris-Foulkes estimate = -3345.38782112 Ry estimated scf accuracy < 281.25756393 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 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 = 2.00E-07, avg # of iterations = 17.2 total cpu time spent up to now is 18147.6 secs total energy = -3303.25046252 Ry Harris-Foulkes estimate = -3317.07476324 Ry estimated scf accuracy < 136.78638952 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.00E-07, avg # of iterations = 12.3 total cpu time spent up to now is 18592.0 secs total energy = -3299.22939249 Ry Harris-Foulkes estimate = -3327.63781541 Ry estimated scf accuracy < 256.60262400 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 9.0 total cpu time spent up to now is 19006.8 secs total energy = -3300.88989718 Ry Harris-Foulkes estimate = -3323.90813666 Ry estimated scf accuracy < 174.67865743 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 11.2 total cpu time spent up to now is 19475.8 secs total energy = -3300.44263027 Ry Harris-Foulkes estimate = -3325.21764928 Ry estimated scf accuracy < 160.35733130 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 10.7 total cpu time spent up to now is 19914.1 secs total energy = -3295.92658487 Ry Harris-Foulkes estimate = -3330.58223964 Ry estimated scf accuracy < 341.19881534 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 8.4 total cpu time spent up to now is 20333.9 secs total energy = -3294.98273135 Ry Harris-Foulkes estimate = -3328.87859652 Ry estimated scf accuracy < 307.47307252 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 11.3 total cpu time spent up to now is 20777.4 secs total energy = -3296.71715030 Ry Harris-Foulkes estimate = -3336.23042643 Ry estimated scf accuracy < 287.04940910 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 9.0 total cpu time spent up to now is 21187.2 secs total energy = -3301.95971387 Ry Harris-Foulkes estimate = -3328.56150260 Ry estimated scf accuracy < 210.36909478 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 11.9 total cpu time spent up to now is 21720.9 secs total energy = -3302.78291452 Ry Harris-Foulkes estimate = -3319.73574606 Ry estimated scf accuracy < 146.18128513 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 9.5 total cpu time spent up to now is 22159.2 secs total energy = -3301.76641791 Ry Harris-Foulkes estimate = -3323.76840681 Ry estimated scf accuracy < 196.85210468 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 12.8 total cpu time spent up to now is 22670.5 secs total energy = -3298.69542896 Ry Harris-Foulkes estimate = -3335.26143231 Ry estimated scf accuracy < 250.54040551 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 12.7 total cpu time spent up to now is 23237.8 secs total energy = -3297.91304983 Ry Harris-Foulkes estimate = -3321.08360980 Ry estimated scf accuracy < 197.12264438 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 9.6 total cpu time spent up to now is 23688.6 secs total energy = -3295.79745611 Ry Harris-Foulkes estimate = -3337.63446040 Ry estimated scf accuracy < 295.72021822 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 12.9 total cpu time spent up to now is 24257.9 secs total energy = -3299.69170325 Ry Harris-Foulkes estimate = -3327.47190573 Ry estimated scf accuracy < 176.06335188 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 11.0 total cpu time spent up to now is 24705.2 secs total energy = -3294.42791815 Ry Harris-Foulkes estimate = -3331.80823284 Ry estimated scf accuracy < 351.13356555 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 9.1 total cpu time spent up to now is 25124.3 secs total energy = -3296.62189366 Ry Harris-Foulkes estimate = -3330.02850443 Ry estimated scf accuracy < 322.25294970 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 8.5 total cpu time spent up to now is 25535.2 secs total energy = -3297.14636887 Ry Harris-Foulkes estimate = -3318.96193252 Ry estimated scf accuracy < 230.52995923 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.00E-07, avg # of iterations = 8.3 total cpu time spent up to now is 25935.4 secs total energy = -3300.69302814 Ry Harris-Foulkes estimate = -3327.63825055 Ry estimated scf accuracy < 215.40383586 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Mn3SiNi2.save init_run : 52.29s CPU 40.83s WALL ( 1 calls) electrons : 30212.34s CPU 25892.59s WALL ( 1 calls) Called by init_run: wfcinit : 50.49s CPU 39.68s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 26908.97s CPU 24169.27s WALL ( 100 calls) sum_band : 3192.84s CPU 1653.81s WALL ( 100 calls) v_of_rho : 3.44s CPU 1.76s WALL ( 101 calls) v_h : 0.24s CPU 0.11s WALL ( 101 calls) v_xc : 3.20s CPU 1.65s WALL ( 101 calls) newd : 98.83s CPU 60.95s WALL ( 101 calls) mix_rho : 4.07s CPU 2.14s WALL ( 100 calls) Called by c_bands: init_us_2 : 60.57s CPU 31.71s WALL ( 4824 calls) cegterg : 26071.52s CPU 23516.82s WALL ( 2400 calls) Called by sum_band: sum_band:bec : 145.36s CPU 73.77s WALL ( 2400 calls) addusdens : 42.30s CPU 30.29s WALL ( 100 calls) Called by *egterg: h_psi : 12322.58s CPU 9711.32s WALL ( 16107 calls) s_psi : 1529.18s CPU 1543.66s WALL ( 16107 calls) g_psi : 42.60s CPU 43.35s WALL ( 13683 calls) cdiaghg : 6655.34s CPU 6759.68s WALL ( 16083 calls) cegterg:over : 2155.68s CPU 2155.07s WALL ( 13683 calls) cegterg:upda : 1559.62s CPU 1596.62s WALL ( 13683 calls) cegterg:last : 1195.14s CPU 1197.45s WALL ( 4161 calls) cdiaghg:chol : 445.72s CPU 455.21s WALL ( 16083 calls) cdiaghg:inve : 363.66s CPU 369.67s WALL ( 16083 calls) cdiaghg:para : 890.90s CPU 895.03s WALL ( 32166 calls) Called by h_psi: h_psi:vloc : 9137.75s CPU 6502.34s WALL ( 16107 calls) h_psi:vnl : 3092.63s CPU 3128.22s WALL ( 16107 calls) add_vuspsi : 1575.37s CPU 1609.41s WALL ( 16107 calls) General routines calbec : 2478.33s CPU 2008.22s WALL ( 18507 calls) fft : 8.03s CPU 4.08s WALL ( 1919 calls) fftw : 10542.18s CPU 7043.79s WALL (16369260 calls) davcio : 0.15s CPU 4.02s WALL ( 42 calls) Parallel routines fft_scatter : 2343.19s CPU 2072.98s WALL (16371179 calls) PWSCF : 8h24m CPU 7h12m WALL This run was terminated on: 8:34: 0 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=