Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:19:13 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 36 processors 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 99 84 24 2423 1913 290 Max 100 85 25 2425 1925 292 Sum 3569 3045 869 87245 69031 10471 bravais-lattice index = 14 lattice parameter (alat) = 10.9340 a.u. unit-cell volume = 713.9050 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 374.0000 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)= 10.933955 celldm(2)= 1.000000 celldm(3)= 0.546146 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.546146 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.831013 ) 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) W 14.00 183.84000 W( 1.00) B 3.00 10.81100 B( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2615732), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5231465), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7847197), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2615732), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5231465), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7847197), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2615732), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5231465), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7847197), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2615732), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5231465), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7847197), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2615732), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5231465), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7847197), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2615732), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5231465), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7847197), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 87245 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 69031 G-vectors FFT dimensions: ( 64, 64, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 486, 118) NL pseudopotentials 0.96 Mb ( 243, 260) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2425) G-vector shells 0.01 Mb ( 1157) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.50 Mb ( 486, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 0.94 Mb ( 260, 2, 118) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 97.99555, renormalised to 98.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 62.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.7 secs total energy = -1066.65627311 Ry Harris-Foulkes estimate = -1068.96745510 Ry estimated scf accuracy < 2.87045050 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.9 negative rho (up, down): 3.633E-03 0.000E+00 total cpu time spent up to now is 27.7 secs total energy = -1064.52175139 Ry Harris-Foulkes estimate = -1073.67341860 Ry estimated scf accuracy < 38.70276006 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.4 negative rho (up, down): 3.079E-01 0.000E+00 total cpu time spent up to now is 40.0 secs total energy = -1068.40206821 Ry Harris-Foulkes estimate = -1068.83224068 Ry estimated scf accuracy < 8.51188606 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 6.503E+01 0.000E+00 total cpu time spent up to now is 53.3 secs total energy = -1306.70710288 Ry Harris-Foulkes estimate = -1137.42391840 Ry estimated scf accuracy < 749024.84799364 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.8 negative rho (up, down): 1.237E+02 0.000E+00 total cpu time spent up to now is 69.7 secs total energy = -1509.72351030 Ry Harris-Foulkes estimate = -1337.44724634 Ry estimated scf accuracy < 1337083.87181113 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.427E+02 0.000E+00 total cpu time spent up to now is 82.4 secs total energy = -1687.54126528 Ry Harris-Foulkes estimate = -1603.63648287 Ry estimated scf accuracy < 1380523.95213993 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 1.620E+02 0.000E+00 total cpu time spent up to now is 92.1 secs total energy = -1594.81606000 Ry Harris-Foulkes estimate = -1705.95114262 Ry estimated scf accuracy < 1649051.82445372 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 1.618E+02 0.000E+00 total cpu time spent up to now is 101.9 secs total energy = -1832.03331843 Ry Harris-Foulkes estimate = -1598.57721284 Ry estimated scf accuracy < 1512568.44684293 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.711E+02 0.000E+00 total cpu time spent up to now is 111.6 secs total energy = -1076.98362861 Ry Harris-Foulkes estimate = -1860.21320194 Ry estimated scf accuracy < 1728726.45060169 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.5 negative rho (up, down): 1.415E+02 0.000E+00 total cpu time spent up to now is 125.8 secs total energy = -2238.00411059 Ry Harris-Foulkes estimate = -1494.13544883 Ry estimated scf accuracy < 1917772.55955914 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.811E+02 0.000E+00 total cpu time spent up to now is 138.8 secs total energy = -1870.01419638 Ry Harris-Foulkes estimate = -2314.49855251 Ry estimated scf accuracy < 2244327.41793045 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.2 negative rho (up, down): 1.949E+02 0.000E+00 total cpu time spent up to now is 149.8 secs total energy = -1911.01405472 Ry Harris-Foulkes estimate = -1873.35281158 Ry estimated scf accuracy < 2188861.38546782 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.8 negative rho (up, down): 1.360E+02 0.000E+00 total cpu time spent up to now is 166.2 secs total energy = -756.63587287 Ry Harris-Foulkes estimate = -2072.34301643 Ry estimated scf accuracy < 1152920.92178048 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 7.0 negative rho (up, down): 9.587E+01 0.000E+00 total cpu time spent up to now is 186.3 secs total energy = -1406.05719898 Ry Harris-Foulkes estimate = -1360.54046291 Ry estimated scf accuracy < 1054354.42309575 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.0 negative rho (up, down): 1.479E+02 0.000E+00 total cpu time spent up to now is 203.5 secs total energy = -1501.93278735 Ry Harris-Foulkes estimate = -1467.13725798 Ry estimated scf accuracy < 1678069.44468053 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.1 negative rho (up, down): 1.766E+02 0.000E+00 total cpu time spent up to now is 218.3 secs total energy = -1422.80979366 Ry Harris-Foulkes estimate = -1646.83036025 Ry estimated scf accuracy < 2068947.04789674 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.8 negative rho (up, down): 1.869E+02 0.000E+00 total cpu time spent up to now is 233.1 secs total energy = -1742.46306848 Ry Harris-Foulkes estimate = -1435.19180019 Ry estimated scf accuracy < 2030494.17010978 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.925E+02 0.000E+00 total cpu time spent up to now is 243.0 secs total energy = -2226.31460490 Ry Harris-Foulkes estimate = -1758.39399737 Ry estimated scf accuracy < 2103005.71294704 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 1.997E+02 0.000E+00 total cpu time spent up to now is 254.6 secs total energy = -2101.01800220 Ry Harris-Foulkes estimate = -2258.64439962 Ry estimated scf accuracy < 2242170.22066812 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.954E+02 0.000E+00 total cpu time spent up to now is 264.2 secs total energy = -1832.96139925 Ry Harris-Foulkes estimate = -2146.90586749 Ry estimated scf accuracy < 2073208.48482021 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.886E+02 0.000E+00 total cpu time spent up to now is 274.0 secs total energy = -1899.02170019 Ry Harris-Foulkes estimate = -1839.73962230 Ry estimated scf accuracy < 1920054.36504584 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 2.024E+02 0.000E+00 total cpu time spent up to now is 283.9 secs total energy = -1286.02462536 Ry Harris-Foulkes estimate = -1924.37456039 Ry estimated scf accuracy < 2154055.21366777 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 7.0 negative rho (up, down): 1.386E+02 0.000E+00 total cpu time spent up to now is 303.9 secs total energy = 392.15329324 Ry Harris-Foulkes estimate = -4343.49049135 Ry estimated scf accuracy < 1833673.27937169 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 8.3 negative rho (up, down): 7.073E+01 0.000E+00 total cpu time spent up to now is 326.7 secs total energy = -2525.64887358 Ry Harris-Foulkes estimate = -1924.65370923 Ry estimated scf accuracy < 1698462.03817179 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.5 negative rho (up, down): 1.453E+02 0.000E+00 total cpu time spent up to now is 343.7 secs total energy = -4827.04530082 Ry Harris-Foulkes estimate = -2588.19686396 Ry estimated scf accuracy < 1792995.39009773 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.2 negative rho (up, down): 1.709E+02 0.000E+00 total cpu time spent up to now is 358.6 secs total energy = -4849.25197060 Ry Harris-Foulkes estimate = -4864.60737453 Ry estimated scf accuracy < 1850760.68140674 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 2.1 negative rho (up, down): 1.787E+02 0.000E+00 total cpu time spent up to now is 366.5 secs total energy = -3950.41780127 Ry Harris-Foulkes estimate = -4849.75286918 Ry estimated scf accuracy < 1848823.58405074 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 1.870E+02 0.000E+00 total cpu time spent up to now is 375.4 secs total energy = -9518.57268308 Ry Harris-Foulkes estimate = -3952.50568715 Ry estimated scf accuracy < 1835069.58167722 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.2 negative rho (up, down): 1.870E+02 0.000E+00 total cpu time spent up to now is 390.8 secs total energy = -9373.48599831 Ry Harris-Foulkes estimate = -9553.99728965 Ry estimated scf accuracy < 1869678.68044582 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 1.840E+02 0.000E+00 total cpu time spent up to now is 399.5 secs total energy = -5425.33145657 Ry Harris-Foulkes estimate = -9373.76614084 Ry estimated scf accuracy < 1867778.96485284 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.852E+02 0.000E+00 total cpu time spent up to now is 409.9 secs total energy = 2982.39936508 Ry Harris-Foulkes estimate = -5429.60603298 Ry estimated scf accuracy < 1852039.87506175 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 7.0 negative rho (up, down): 5.502E+01 0.000E+00 total cpu time spent up to now is 429.8 secs total energy = -941.41024893 Ry Harris-Foulkes estimate = -4490.77987269 Ry estimated scf accuracy < 1822590.95129859 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.1 negative rho (up, down): 8.878E+01 0.000E+00 total cpu time spent up to now is 446.5 secs total energy = -1524.16221870 Ry Harris-Foulkes estimate = -1149.10027957 Ry estimated scf accuracy < 843717.28153227 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.0 negative rho (up, down): 1.193E+02 0.000E+00 total cpu time spent up to now is 460.4 secs total energy = -3287.08048759 Ry Harris-Foulkes estimate = -1573.04496242 Ry estimated scf accuracy < 1105729.17991088 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.296E+02 0.000E+00 total cpu time spent up to now is 470.6 secs total energy = 616.44556511 Ry Harris-Foulkes estimate = -3320.97626549 Ry estimated scf accuracy < 1159623.62182381 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.2 negative rho (up, down): 4.661E+01 0.000E+00 total cpu time spent up to now is 487.0 secs total energy = 3494.86604674 Ry Harris-Foulkes estimate = -2408.17187935 Ry estimated scf accuracy < 1152423.75015227 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.1 negative rho (up, down): 1.123E+02 0.000E+00 total cpu time spent up to now is 505.0 secs total energy = -8429.04462401 Ry Harris-Foulkes estimate = -7375.43794678 Ry estimated scf accuracy < 1866269.48176705 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.5 negative rho (up, down): 1.638E+02 0.000E+00 total cpu time spent up to now is 517.6 secs total energy = -8766.84101042 Ry Harris-Foulkes estimate = -8432.63559559 Ry estimated scf accuracy < 1869446.36180570 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 2.0 negative rho (up, down): 1.786E+02 0.000E+00 total cpu time spent up to now is 525.8 secs total energy = -8111.62348106 Ry Harris-Foulkes estimate = -8767.34424881 Ry estimated scf accuracy < 1868284.80386409 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 2.0 negative rho (up, down): 1.919E+02 0.000E+00 total cpu time spent up to now is 533.7 secs total energy = -13568.85708009 Ry Harris-Foulkes estimate = -8111.79018880 Ry estimated scf accuracy < 1865194.12175950 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.0 negative rho (up, down): 1.961E+02 0.000E+00 total cpu time spent up to now is 552.1 secs total energy = -16528.48845899 Ry Harris-Foulkes estimate = -13577.83076382 Ry estimated scf accuracy < 1878354.67557299 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.1 negative rho (up, down): 2.006E+02 0.000E+00 total cpu time spent up to now is 563.3 secs total energy = -19912.67508368 Ry Harris-Foulkes estimate = -16529.76662863 Ry estimated scf accuracy < 1882003.13344189 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 2.0 negative rho (up, down): 1.841E+02 0.000E+00 total cpu time spent up to now is 571.9 secs total energy = -7005.45367768 Ry Harris-Foulkes estimate = -19913.20583601 Ry estimated scf accuracy < 1886657.99429848 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 2.367E+03 0.000E+00 total cpu time spent up to now is 583.0 secs total energy = 1547918.94394299 Ry Harris-Foulkes estimate = -7014.21267841 Ry estimated scf accuracy < 1861120.31819351 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 14.0 negative rho (up, down): 7.943E+02 0.000E+00 total cpu time spent up to now is 624.9 secs total energy = -768721.29976362 Ry Harris-Foulkes estimate =-2898713.90139210 Ry estimated scf accuracy < 4789997.24638247 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 10.1 negative rho (up, down): 4.280E+02 0.000E+00 total cpu time spent up to now is 655.3 secs total energy = -285652.38959125 Ry Harris-Foulkes estimate = -769455.24030502 Ry estimated scf accuracy < 2654565.69915327 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 8.3 negative rho (up, down): 2.754E+02 0.000E+00 total cpu time spent up to now is 680.4 secs total energy = -105046.60561117 Ry Harris-Foulkes estimate = -286020.88660488 Ry estimated scf accuracy < 2166867.16843406 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 8.6 negative rho (up, down): 2.418E+02 0.000E+00 total cpu time spent up to now is 699.0 secs total energy = -64285.49959721 Ry Harris-Foulkes estimate = -105200.28487374 Ry estimated scf accuracy < 1978198.33688435 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.5 negative rho (up, down): 2.081E+02 0.000E+00 total cpu time spent up to now is 717.3 secs total energy = 46346.24918443 Ry Harris-Foulkes estimate = -64295.18032262 Ry estimated scf accuracy < 1935664.97459044 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 7.7 negative rho (up, down): 8.350E+01 0.000E+00 total cpu time spent up to now is 737.6 secs total energy = 31994.84461077 Ry Harris-Foulkes estimate = -48318.85732959 Ry estimated scf accuracy < 1917279.80791010 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 7.0 negative rho (up, down): 1.442E+02 0.000E+00 total cpu time spent up to now is 756.1 secs total energy = -49318.51526548 Ry Harris-Foulkes estimate = -33772.57710030 Ry estimated scf accuracy < 1902712.30826348 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 1.836E+02 0.000E+00 total cpu time spent up to now is 768.3 secs total energy = -28256.45337512 Ry Harris-Foulkes estimate = -49324.32440225 Ry estimated scf accuracy < 1919831.33327466 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 1.805E+02 0.000E+00 total cpu time spent up to now is 779.7 secs total energy = -9015.41814033 Ry Harris-Foulkes estimate = -28263.70147215 Ry estimated scf accuracy < 1896471.22044638 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 1.865E+02 0.000E+00 total cpu time spent up to now is 791.8 secs total energy = -9466.91632202 Ry Harris-Foulkes estimate = -9027.21536946 Ry estimated scf accuracy < 1869227.83612359 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 1.0 negative rho (up, down): 1.976E+02 0.000E+00 total cpu time spent up to now is 798.8 secs total energy = -16925.65604699 Ry Harris-Foulkes estimate = -9466.95783724 Ry estimated scf accuracy < 1870332.19570436 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 1.828E+02 0.000E+00 total cpu time spent up to now is 809.2 secs total energy = 4676.87587774 Ry Harris-Foulkes estimate = -16929.96845632 Ry estimated scf accuracy < 1883198.98232030 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 6.0 negative rho (up, down): 5.728E+01 0.000E+00 total cpu time spent up to now is 828.5 secs total energy = -1586.73105763 Ry Harris-Foulkes estimate = -6090.02563673 Ry estimated scf accuracy < 1858413.25025322 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.1 negative rho (up, down): 1.356E+02 0.000E+00 total cpu time spent up to now is 841.2 secs total energy = -4342.10339539 Ry Harris-Foulkes estimate = -1628.37426220 Ry estimated scf accuracy < 1648669.19019091 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.843E+02 0.000E+00 total cpu time spent up to now is 852.7 secs total energy = 30437.01746588 Ry Harris-Foulkes estimate = -4463.35483125 Ry estimated scf accuracy < 1845145.44173867 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.6 negative rho (up, down): 8.832E+01 0.000E+00 total cpu time spent up to now is 870.9 secs total energy = -25205.09909345 Ry Harris-Foulkes estimate = -32355.30072872 Ry estimated scf accuracy < 1899875.75900861 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.5 negative rho (up, down): 1.694E+02 0.000E+00 total cpu time spent up to now is 882.7 secs total energy = -24353.17666453 Ry Harris-Foulkes estimate = -25207.96685488 Ry estimated scf accuracy < 1893287.52009485 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 2.7 negative rho (up, down): 1.979E+02 0.000E+00 total cpu time spent up to now is 891.4 secs total energy = -27942.41288463 Ry Harris-Foulkes estimate = -24354.22639065 Ry estimated scf accuracy < 1891964.96088621 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 2.0 negative rho (up, down): 2.010E+02 0.000E+00 total cpu time spent up to now is 899.5 secs total energy = -23428.73254021 Ry Harris-Foulkes estimate = -27942.77325264 Ry estimated scf accuracy < 1895966.12382451 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 2.0 negative rho (up, down): 1.886E+02 0.000E+00 total cpu time spent up to now is 908.2 secs total energy = -10378.29361887 Ry Harris-Foulkes estimate = -23429.56417661 Ry estimated scf accuracy < 1890844.63397466 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 1.833E+02 0.000E+00 total cpu time spent up to now is 919.1 secs total energy = -6674.96691302 Ry Harris-Foulkes estimate = -10384.35612231 Ry estimated scf accuracy < 1872085.87113275 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 2.0 negative rho (up, down): 1.828E+02 0.000E+00 total cpu time spent up to now is 927.6 secs total energy = 5841.98893510 Ry Harris-Foulkes estimate = -6677.07901576 Ry estimated scf accuracy < 1859180.63047964 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 6.0 negative rho (up, down): 6.016E+01 0.000E+00 total cpu time spent up to now is 945.6 secs total energy = 4817.66671139 Ry Harris-Foulkes estimate = -7289.94441505 Ry estimated scf accuracy < 1862753.48201350 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 6.0 negative rho (up, down): 9.997E+01 0.000E+00 total cpu time spent up to now is 965.2 secs total energy = -5637.71263842 Ry Harris-Foulkes estimate = -6336.31384335 Ry estimated scf accuracy < 1861730.16999692 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 1.547E+02 0.000E+00 total cpu time spent up to now is 974.5 secs total energy = -1308.78419066 Ry Harris-Foulkes estimate = -5638.48138565 Ry estimated scf accuracy < 1861264.24463198 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.2 negative rho (up, down): 1.338E+02 0.000E+00 total cpu time spent up to now is 989.0 secs total energy = -5160.49166206 Ry Harris-Foulkes estimate = -1404.99542681 Ry estimated scf accuracy < 1070559.06427413 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.2 negative rho (up, down): 1.657E+02 0.000E+00 total cpu time spent up to now is 1004.2 secs total energy = -6438.00483705 Ry Harris-Foulkes estimate = -5900.62335729 Ry estimated scf accuracy < 1847575.83971811 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.766E+02 0.000E+00 total cpu time spent up to now is 1014.0 secs total energy = -3880.91908054 Ry Harris-Foulkes estimate = -6443.99608799 Ry estimated scf accuracy < 1858567.69152391 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 2.3 negative rho (up, down): 1.795E+02 0.000E+00 total cpu time spent up to now is 1022.5 secs total energy = 1034.18292014 Ry Harris-Foulkes estimate = -3884.54260448 Ry estimated scf accuracy < 1839276.81642620 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.8 negative rho (up, down): 5.595E+01 0.000E+00 total cpu time spent up to now is 1039.0 secs total energy = -1448.02008532 Ry Harris-Foulkes estimate = -2504.08397586 Ry estimated scf accuracy < 1804076.42250928 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.4 negative rho (up, down): 1.210E+02 0.000E+00 total cpu time spent up to now is 1052.5 secs total energy = -2891.52381242 Ry Harris-Foulkes estimate = -1480.39867714 Ry estimated scf accuracy < 1349363.96278665 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.621E+02 0.000E+00 total cpu time spent up to now is 1064.3 secs total energy = -3665.59239198 Ry Harris-Foulkes estimate = -3066.65294281 Ry estimated scf accuracy < 1816069.09647976 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 2.0 negative rho (up, down): 1.754E+02 0.000E+00 total cpu time spent up to now is 1072.1 secs total energy = -4450.39839147 Ry Harris-Foulkes estimate = -3666.80997098 Ry estimated scf accuracy < 1829710.14218686 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 2.0 negative rho (up, down): 1.799E+02 0.000E+00 total cpu time spent up to now is 1080.0 secs total energy = -4099.99263200 Ry Harris-Foulkes estimate = -4452.85377777 Ry estimated scf accuracy < 1844569.30082105 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 2.0 negative rho (up, down): 1.808E+02 0.000E+00 total cpu time spent up to now is 1087.9 secs total energy = -2684.05123722 Ry Harris-Foulkes estimate = -4100.43775029 Ry estimated scf accuracy < 1838830.21177647 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 1.800E+02 0.000E+00 total cpu time spent up to now is 1097.2 secs total energy = -335.92039014 Ry Harris-Foulkes estimate = -2688.47200271 Ry estimated scf accuracy < 1810490.87516513 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.2 negative rho (up, down): 1.327E+02 0.000E+00 total cpu time spent up to now is 1111.0 secs total energy = -2487.04959584 Ry Harris-Foulkes estimate = -1809.60105257 Ry estimated scf accuracy < 2067212.34212808 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.948E+02 0.000E+00 total cpu time spent up to now is 1123.8 secs total energy = 5204.21083319 Ry Harris-Foulkes estimate = -2643.26761860 Ry estimated scf accuracy < 2215911.74872997 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.5 negative rho (up, down): 1.342E+02 0.000E+00 total cpu time spent up to now is 1140.7 secs total energy = -13025.66356380 Ry Harris-Foulkes estimate = -19598.40046965 Ry estimated scf accuracy < 1883869.04215495 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.631E+02 0.000E+00 total cpu time spent up to now is 1156.9 secs total energy = -6549.59659476 Ry Harris-Foulkes estimate = -13031.66065185 Ry estimated scf accuracy < 1877703.95805555 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.6 negative rho (up, down): 1.762E+02 0.000E+00 total cpu time spent up to now is 1171.7 secs total energy = -4939.15843158 Ry Harris-Foulkes estimate = -6556.43835288 Ry estimated scf accuracy < 1859227.30436919 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 1.797E+02 0.000E+00 total cpu time spent up to now is 1180.7 secs total energy = -3311.50987096 Ry Harris-Foulkes estimate = -4940.59524355 Ry estimated scf accuracy < 1851134.55589237 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 negative rho (up, down): 1.803E+02 0.000E+00 total cpu time spent up to now is 1190.2 secs total energy = -3887.47745373 Ry Harris-Foulkes estimate = -3315.68038520 Ry estimated scf accuracy < 1826192.39694250 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.7 negative rho (up, down): 1.806E+02 0.000E+00 total cpu time spent up to now is 1199.3 secs total energy = -533.18692439 Ry Harris-Foulkes estimate = -3888.75176916 Ry estimated scf accuracy < 1837739.74930198 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.0 negative rho (up, down): 4.768E+01 0.000E+00 total cpu time spent up to now is 1214.6 secs total energy = -2277.65704340 Ry Harris-Foulkes estimate = -1145.19404072 Ry estimated scf accuracy < 900899.33126740 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.3 negative rho (up, down): 1.231E+02 0.000E+00 total cpu time spent up to now is 1231.0 secs total energy = 2116.77789913 Ry Harris-Foulkes estimate = -3152.37667821 Ry estimated scf accuracy < 1831679.78240641 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.6 negative rho (up, down): 7.302E+01 0.000E+00 total cpu time spent up to now is 1250.1 secs total energy = -2021.53243002 Ry Harris-Foulkes estimate = -3640.86366627 Ry estimated scf accuracy < 1838448.05768221 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.4 negative rho (up, down): 1.449E+02 0.000E+00 total cpu time spent up to now is 1261.0 secs total energy = -2190.05278039 Ry Harris-Foulkes estimate = -2033.98633536 Ry estimated scf accuracy < 1756072.08809406 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.671E+02 0.000E+00 total cpu time spent up to now is 1270.7 secs total energy = -1177.32746625 Ry Harris-Foulkes estimate = -2197.46264865 Ry estimated scf accuracy < 1762241.02565121 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.2 negative rho (up, down): 1.278E+02 0.000E+00 total cpu time spent up to now is 1284.9 secs total energy = -1918.19688593 Ry Harris-Foulkes estimate = -1401.80927254 Ry estimated scf accuracy < 1078294.05950207 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.302E+02 0.000E+00 total cpu time spent up to now is 1299.7 secs total energy = -2025.03401374 Ry Harris-Foulkes estimate = -1943.97477667 Ry estimated scf accuracy < 1137461.89804474 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.1 negative rho (up, down): 1.347E+02 0.000E+00 total cpu time spent up to now is 1316.1 secs total energy = -1941.09668282 Ry Harris-Foulkes estimate = -2041.05034804 Ry estimated scf accuracy < 1245369.96890157 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.1 negative rho (up, down): 1.701E+02 0.000E+00 total cpu time spent up to now is 1329.0 secs total energy = -2089.03454650 Ry Harris-Foulkes estimate = -2053.39543354 Ry estimated scf accuracy < 2027045.01738289 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.0 negative rho (up, down): 1.407E+02 0.000E+00 total cpu time spent up to now is 1343.5 secs total energy = 640.89075687 Ry Harris-Foulkes estimate = -2995.68342580 Ry estimated scf accuracy < 1787088.53957770 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.7 negative rho (up, down): 6.736E+01 0.000E+00 total cpu time spent up to now is 1362.7 secs total energy = -1207.22030907 Ry Harris-Foulkes estimate = -2180.69540362 Ry estimated scf accuracy < 1755385.32997489 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 4.7 negative rho (up, down): 1.010E+02 0.000E+00 total cpu time spent up to now is 1379.9 secs total energy = -948.10397462 Ry Harris-Foulkes estimate = -1283.29409813 Ry estimated scf accuracy < 1002701.05697023 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file MnxBWx2.save init_run : 4.13s CPU 4.24s WALL ( 1 calls) electrons : 1359.76s CPU 1374.09s WALL ( 1 calls) Called by init_run: wfcinit : 3.76s CPU 3.83s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 1232.64s CPU 1245.71s WALL ( 100 calls) sum_band : 116.74s CPU 117.96s WALL ( 100 calls) v_of_rho : 0.65s CPU 0.66s WALL ( 101 calls) v_h : 0.06s CPU 0.05s WALL ( 101 calls) v_xc : 0.59s CPU 0.62s WALL ( 101 calls) newd : 8.64s CPU 8.64s WALL ( 101 calls) mix_rho : 0.76s CPU 0.75s WALL ( 100 calls) Called by c_bands: init_us_2 : 2.71s CPU 2.84s WALL ( 4824 calls) cegterg : 1191.49s CPU 1203.40s WALL ( 2400 calls) Called by sum_band: sum_band:bec : 13.31s CPU 13.30s WALL ( 2400 calls) addusdens : 3.98s CPU 4.00s WALL ( 100 calls) Called by *egterg: h_psi : 591.51s CPU 598.52s WALL ( 12717 calls) s_psi : 52.41s CPU 52.59s WALL ( 12717 calls) g_psi : 2.09s CPU 2.05s WALL ( 10293 calls) cdiaghg : 356.95s CPU 361.52s WALL ( 12693 calls) cegterg:over : 71.36s CPU 71.44s WALL ( 10293 calls) cegterg:upda : 56.85s CPU 56.78s WALL ( 10293 calls) cegterg:last : 26.02s CPU 25.99s WALL ( 2773 calls) cdiaghg:chol : 22.30s CPU 22.69s WALL ( 12693 calls) cdiaghg:inve : 17.39s CPU 17.40s WALL ( 12693 calls) cdiaghg:para : 30.35s CPU 30.67s WALL ( 25386 calls) Called by h_psi: h_psi:vloc : 457.35s CPU 463.81s WALL ( 12717 calls) h_psi:vnl : 131.36s CPU 131.79s WALL ( 12717 calls) add_vuspsi : 69.06s CPU 69.00s WALL ( 12717 calls) General routines calbec : 81.38s CPU 81.98s WALL ( 15117 calls) fft : 1.24s CPU 1.24s WALL ( 3123 calls) ffts : 0.17s CPU 0.18s WALL ( 804 calls) fftw : 488.51s CPU 495.86s WALL ( 4286108 calls) interpolate : 0.52s CPU 0.54s WALL ( 804 calls) davcio : 0.00s CPU 0.05s WALL ( 42 calls) Parallel routines fft_scatter : 181.78s CPU 184.90s WALL ( 4290035 calls) PWSCF : 22m45.29s CPU 23m 0.39s WALL This run was terminated on: 13:42:14 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=