Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:48:21 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 49 43 12 1335 1096 170 Max 50 44 13 1338 1110 173 Sum 1789 1581 465 48117 39705 6165 bravais-lattice index = 14 lattice parameter (alat) = 7.8820 a.u. unit-cell volume = 410.2039 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 364.0000 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)= 7.882047 celldm(2)= 1.000000 celldm(3)= 0.837689 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 0.837689 ) 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 1.193761 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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) Sb 5.00 121.76000 Sb( 1.00) Rh 17.00 102.90550 Rh( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1705372), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3410745), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.5116117), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1666667 0.1705372), wk = 0.0317460 k( 7) = ( 0.0000000 0.1666667 0.3410745), wk = 0.0317460 k( 8) = ( 0.0000000 0.1666667 0.5116117), wk = 0.0317460 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 10) = ( 0.0000000 0.3333333 0.1705372), wk = 0.0317460 k( 11) = ( 0.0000000 0.3333333 0.3410745), wk = 0.0317460 k( 12) = ( 0.0000000 0.3333333 0.5116117), wk = 0.0317460 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 14) = ( 0.0000000 -0.5000000 0.1705372), wk = 0.0158730 k( 15) = ( 0.0000000 -0.5000000 0.3410745), wk = 0.0158730 k( 16) = ( 0.0000000 -0.5000000 0.5116117), wk = 0.0158730 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0158730 k( 18) = ( 0.1666667 0.1666667 0.1705372), wk = 0.0317460 k( 19) = ( 0.1666667 0.1666667 0.3410745), wk = 0.0317460 k( 20) = ( 0.1666667 0.1666667 0.5116117), wk = 0.0317460 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0317460 k( 22) = ( 0.1666667 0.3333333 0.1705372), wk = 0.0634921 k( 23) = ( 0.1666667 0.3333333 0.3410745), wk = 0.0634921 k( 24) = ( 0.1666667 0.3333333 0.5116117), wk = 0.0634921 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.1666667 -0.5000000 0.1705372), wk = 0.0317460 k( 27) = ( 0.1666667 -0.5000000 0.3410745), wk = 0.0317460 k( 28) = ( 0.1666667 -0.5000000 0.5116117), wk = 0.0317460 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0158730 k( 30) = ( 0.3333333 0.3333333 0.1705372), wk = 0.0317460 k( 31) = ( 0.3333333 0.3333333 0.3410745), wk = 0.0317460 k( 32) = ( 0.3333333 0.3333333 0.5116117), wk = 0.0317460 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0158730 k( 34) = ( 0.3333333 -0.5000000 0.1705372), wk = 0.0317460 k( 35) = ( 0.3333333 -0.5000000 0.3410745), wk = 0.0317460 k( 36) = ( 0.3333333 -0.5000000 0.5116117), wk = 0.0317460 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683 k( 38) = ( -0.5000000 -0.5000000 0.1705372), wk = 0.0079365 k( 39) = ( -0.5000000 -0.5000000 0.3410745), wk = 0.0079365 k( 40) = ( -0.5000000 -0.5000000 0.5116117), wk = 0.0079365 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0317460 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0317460 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0317460 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0317460 k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0317460 k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0317460 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0079365 k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0158730 k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0158730 k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0158730 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0158730 k( 18) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0317460 k( 19) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0317460 k( 20) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0317460 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0317460 k( 22) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0634921 k( 23) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0634921 k( 24) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0634921 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0317460 k( 27) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0317460 k( 28) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0317460 k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0158730 k( 30) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460 k( 31) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460 k( 32) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0158730 k( 34) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0317460 k( 35) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0317460 k( 36) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0317460 k( 37) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0039683 k( 38) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0079365 k( 39) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0079365 k( 40) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0079365 Dense grid: 48117 G-vectors FFT dimensions: ( 48, 48, 45) Smooth grid: 39705 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 292, 64) NL pseudopotentials 0.30 Mb ( 146, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1338) G-vector shells 0.01 Mb ( 681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 292, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.27 Mb ( 136, 2, 64) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 53.99791, renormalised to 54.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 40.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 11.1 secs total energy = -674.43170046 Ry Harris-Foulkes estimate = -678.02623981 Ry estimated scf accuracy < 4.17031993 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-03, avg # of iterations = 3.1 total cpu time spent up to now is 18.2 secs total energy = -674.95048752 Ry Harris-Foulkes estimate = -690.22915858 Ry estimated scf accuracy < 59.33114736 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-03, avg # of iterations = 3.2 total cpu time spent up to now is 25.2 secs total energy = -677.88314560 Ry Harris-Foulkes estimate = -678.21657847 Ry estimated scf accuracy < 8.90308404 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-03, avg # of iterations = 1.1 total cpu time spent up to now is 29.8 secs total energy = -677.42361670 Ry Harris-Foulkes estimate = -677.92274500 Ry estimated scf accuracy < 5.29849059 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-03, avg # of iterations = 1.0 total cpu time spent up to now is 34.3 secs total energy = -677.65124834 Ry Harris-Foulkes estimate = -677.67451767 Ry estimated scf accuracy < 0.07032871 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 3.0 total cpu time spent up to now is 39.9 secs total energy = -677.67738285 Ry Harris-Foulkes estimate = -677.68649352 Ry estimated scf accuracy < 0.34918449 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 44.5 secs total energy = -677.66108756 Ry Harris-Foulkes estimate = -677.68063858 Ry estimated scf accuracy < 0.29177683 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 1.1 total cpu time spent up to now is 49.0 secs total energy = -677.66967297 Ry Harris-Foulkes estimate = -677.67041224 Ry estimated scf accuracy < 0.00362684 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-06, avg # of iterations = 3.1 total cpu time spent up to now is 54.7 secs total energy = -677.67064867 Ry Harris-Foulkes estimate = -677.67169704 Ry estimated scf accuracy < 0.03784468 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-06, avg # of iterations = 1.0 total cpu time spent up to now is 59.3 secs total energy = -677.66968867 Ry Harris-Foulkes estimate = -677.67080582 Ry estimated scf accuracy < 0.01834871 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-06, avg # of iterations = 1.1 total cpu time spent up to now is 63.8 secs total energy = -677.67017144 Ry Harris-Foulkes estimate = -677.67011017 Ry estimated scf accuracy < 0.00065129 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 1.1 total cpu time spent up to now is 68.4 secs total energy = -677.66974202 Ry Harris-Foulkes estimate = -677.67035258 Ry estimated scf accuracy < 0.00788019 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 1.9 total cpu time spent up to now is 73.4 secs total energy = -677.67005715 Ry Harris-Foulkes estimate = -677.67008229 Ry estimated scf accuracy < 0.00026294 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-07, avg # of iterations = 1.0 total cpu time spent up to now is 77.9 secs total energy = -677.67007354 Ry Harris-Foulkes estimate = -677.67007487 Ry estimated scf accuracy < 0.00002942 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-08, avg # of iterations = 1.8 total cpu time spent up to now is 82.7 secs total energy = -677.67007542 Ry Harris-Foulkes estimate = -677.67007508 Ry estimated scf accuracy < 0.00000037 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-10, avg # of iterations = 3.5 total cpu time spent up to now is 90.0 secs total energy = -677.67007626 Ry Harris-Foulkes estimate = -677.67007840 Ry estimated scf accuracy < 0.00000161 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 96.8 secs total energy = -677.67004896 Ry Harris-Foulkes estimate = -677.67008228 Ry estimated scf accuracy < 0.00000208 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-10, avg # of iterations = 3.5 negative rho (up, down): 4.680E-05 0.000E+00 total cpu time spent up to now is 104.3 secs total energy = -677.67005615 Ry Harris-Foulkes estimate = -677.67008964 Ry estimated scf accuracy < 0.00000520 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-10, avg # of iterations = 3.5 negative rho (up, down): 1.433E-03 0.000E+00 total cpu time spent up to now is 111.8 secs total energy = -677.67003700 Ry Harris-Foulkes estimate = -677.67009410 Ry estimated scf accuracy < 0.00000006 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 4.5 total cpu time spent up to now is 120.9 secs total energy = -677.66975404 Ry Harris-Foulkes estimate = -677.67010103 Ry estimated scf accuracy < 0.00000016 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 5.2 total cpu time spent up to now is 131.0 secs total energy = -677.67007292 Ry Harris-Foulkes estimate = -677.67008550 Ry estimated scf accuracy < 0.00000013 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 3.8 negative rho (up, down): 3.111E-03 0.000E+00 total cpu time spent up to now is 138.7 secs total energy = -677.66933268 Ry Harris-Foulkes estimate = -677.67008158 Ry estimated scf accuracy < 0.00000024 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 5.8 total cpu time spent up to now is 149.1 secs total energy = -677.66748672 Ry Harris-Foulkes estimate = -677.67011358 Ry estimated scf accuracy < 0.00000067 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 6.1 total cpu time spent up to now is 159.9 secs total energy = -677.67002068 Ry Harris-Foulkes estimate = -677.67001740 Ry estimated scf accuracy < 0.00000336 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 4.0 negative rho (up, down): 5.108E-03 0.000E+00 total cpu time spent up to now is 167.8 secs total energy = -677.66819205 Ry Harris-Foulkes estimate = -677.67003255 Ry estimated scf accuracy < 0.00000247 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 6.5 negative rho (up, down): 3.637E-04 0.000E+00 total cpu time spent up to now is 178.8 secs total energy = -677.66924164 Ry Harris-Foulkes estimate = -677.66984613 Ry estimated scf accuracy < 0.00004173 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 6.2 negative rho (up, down): 1.210E-03 0.000E+00 total cpu time spent up to now is 189.5 secs total energy = -677.66730973 Ry Harris-Foulkes estimate = -677.66995616 Ry estimated scf accuracy < 0.00000993 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 6.2 total cpu time spent up to now is 200.3 secs total energy = -677.66974263 Ry Harris-Foulkes estimate = -677.67009952 Ry estimated scf accuracy < 0.00000014 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 5.2 total cpu time spent up to now is 210.4 secs total energy = -677.67003214 Ry Harris-Foulkes estimate = -677.67008382 Ry estimated scf accuracy < 0.00000012 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 4.2 total cpu time spent up to now is 219.4 secs total energy = -677.67009128 Ry Harris-Foulkes estimate = -677.67009150 Ry estimated scf accuracy < 0.00000004 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-11, avg # of iterations = 3.0 negative rho (up, down): 4.010E-05 0.000E+00 total cpu time spent up to now is 226.2 secs total energy = -677.67008732 Ry Harris-Foulkes estimate = -677.67009223 Ry estimated scf accuracy < 0.00000003 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.0 negative rho (up, down): 3.444E-04 0.000E+00 total cpu time spent up to now is 234.2 secs total energy = -677.67008947 Ry Harris-Foulkes estimate = -677.67009407 Ry estimated scf accuracy < 0.00000004 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.0 negative rho (up, down): 4.160E-04 0.000E+00 total cpu time spent up to now is 242.2 secs total energy = -677.67009603 Ry Harris-Foulkes estimate = -677.67009590 Ry estimated scf accuracy < 0.00000006 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.0 negative rho (up, down): 4.347E-04 0.000E+00 total cpu time spent up to now is 248.6 secs total energy = -677.67009637 Ry Harris-Foulkes estimate = -677.67009628 Ry estimated scf accuracy < 0.00000006 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 254.0 secs total energy = -677.66995437 Ry Harris-Foulkes estimate = -677.67009638 Ry estimated scf accuracy < 0.00000006 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.1 total cpu time spent up to now is 264.2 secs total energy = -677.66993788 Ry Harris-Foulkes estimate = -677.67008734 Ry estimated scf accuracy < 0.00000007 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.9 total cpu time spent up to now is 274.2 secs total energy = -677.67006005 Ry Harris-Foulkes estimate = -677.67006830 Ry estimated scf accuracy < 0.00000071 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.6 total cpu time spent up to now is 281.7 secs total energy = -677.67006372 Ry Harris-Foulkes estimate = -677.67006353 Ry estimated scf accuracy < 0.00000097 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.9 total cpu time spent up to now is 289.5 secs total energy = -677.67005637 Ry Harris-Foulkes estimate = -677.67006972 Ry estimated scf accuracy < 0.00000066 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.9 total cpu time spent up to now is 297.4 secs total energy = -677.67005408 Ry Harris-Foulkes estimate = -677.67006312 Ry estimated scf accuracy < 0.00000097 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.6 total cpu time spent up to now is 304.8 secs total energy = -677.67003552 Ry Harris-Foulkes estimate = -677.67005767 Ry estimated scf accuracy < 0.00000127 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.3 total cpu time spent up to now is 313.8 secs total energy = -677.67007430 Ry Harris-Foulkes estimate = -677.67007342 Ry estimated scf accuracy < 0.00000049 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 320.2 secs total energy = -677.66994517 Ry Harris-Foulkes estimate = -677.67007464 Ry estimated scf accuracy < 0.00000054 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.0 negative rho (up, down): 1.214E-04 0.000E+00 total cpu time spent up to now is 330.3 secs total energy = -677.67006467 Ry Harris-Foulkes estimate = -677.67009058 Ry estimated scf accuracy < 0.00000007 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.3 negative rho (up, down): 9.492E-04 0.000E+00 total cpu time spent up to now is 339.1 secs total energy = -677.67007341 Ry Harris-Foulkes estimate = -677.67009458 Ry estimated scf accuracy < 0.00000009 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.3 negative rho (up, down): 3.489E-03 0.000E+00 total cpu time spent up to now is 347.9 secs total energy = -677.66999587 Ry Harris-Foulkes estimate = -677.67009859 Ry estimated scf accuracy < 0.00000014 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.2 negative rho (up, down): 1.861E-03 0.000E+00 total cpu time spent up to now is 357.9 secs total energy = -677.67005852 Ry Harris-Foulkes estimate = -677.67011716 Ry estimated scf accuracy < 0.00000091 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.0 negative rho (up, down): 2.824E-03 0.000E+00 total cpu time spent up to now is 367.6 secs total energy = -677.67009366 Ry Harris-Foulkes estimate = -677.67010372 Ry estimated scf accuracy < 0.00000025 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.3 negative rho (up, down): 1.404E-03 0.000E+00 total cpu time spent up to now is 376.2 secs total energy = -677.67005954 Ry Harris-Foulkes estimate = -677.67011113 Ry estimated scf accuracy < 0.00000053 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.6 negative rho (up, down): 1.601E-04 0.000E+00 total cpu time spent up to now is 385.5 secs total energy = -677.67004705 Ry Harris-Foulkes estimate = -677.67010088 Ry estimated scf accuracy < 0.00000015 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.8 negative rho (up, down): 2.363E-04 0.000E+00 total cpu time spent up to now is 394.9 secs total energy = -677.67009485 Ry Harris-Foulkes estimate = -677.67009482 Ry estimated scf accuracy < 0.00000004 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.0 negative rho (up, down): 1.464E-04 0.000E+00 total cpu time spent up to now is 401.5 secs total energy = -677.67009408 Ry Harris-Foulkes estimate = -677.67009533 Ry estimated scf accuracy < 0.00000005 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.0 negative rho (up, down): 1.252E-04 0.000E+00 total cpu time spent up to now is 408.2 secs total energy = -677.67009457 Ry Harris-Foulkes estimate = -677.67009474 Ry estimated scf accuracy < 0.00000004 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 2.5 negative rho (up, down): 1.229E-04 0.000E+00 total cpu time spent up to now is 413.9 secs total energy = -677.67009459 Ry Harris-Foulkes estimate = -677.67009461 Ry estimated scf accuracy < 0.00000004 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 1.4 negative rho (up, down): 3.944E-06 0.000E+00 total cpu time spent up to now is 418.6 secs total energy = -677.67008919 Ry Harris-Foulkes estimate = -677.67009459 Ry estimated scf accuracy < 0.00000004 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.8 total cpu time spent up to now is 426.2 secs total energy = -677.67008851 Ry Harris-Foulkes estimate = -677.67009319 Ry estimated scf accuracy < 0.00000004 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.7 total cpu time spent up to now is 433.7 secs total energy = -677.67008976 Ry Harris-Foulkes estimate = -677.67009187 Ry estimated scf accuracy < 0.00000005 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 440.6 secs total energy = -677.66997034 Ry Harris-Foulkes estimate = -677.67009102 Ry estimated scf accuracy < 0.00000005 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.9 total cpu time spent up to now is 450.5 secs total energy = -677.66995669 Ry Harris-Foulkes estimate = -677.67007884 Ry estimated scf accuracy < 0.00000032 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.0 negative rho (up, down): 1.022E-03 0.000E+00 total cpu time spent up to now is 460.5 secs total energy = -677.67001821 Ry Harris-Foulkes estimate = -677.67009200 Ry estimated scf accuracy < 0.00000006 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.0 negative rho (up, down): 2.771E-03 0.000E+00 total cpu time spent up to now is 470.4 secs total energy = -677.67004676 Ry Harris-Foulkes estimate = -677.67009892 Ry estimated scf accuracy < 0.00000012 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.0 negative rho (up, down): 8.607E-03 0.000E+00 total cpu time spent up to now is 480.3 secs total energy = -677.66985163 Ry Harris-Foulkes estimate = -677.67011067 Ry estimated scf accuracy < 0.00000052 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 6.1 negative rho (up, down): 3.829E-03 0.000E+00 total cpu time spent up to now is 491.0 secs total energy = -677.66988543 Ry Harris-Foulkes estimate = -677.67020412 Ry estimated scf accuracy < 0.00000869 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.8 negative rho (up, down): 9.679E-03 0.000E+00 total cpu time spent up to now is 501.5 secs total energy = -677.66992411 Ry Harris-Foulkes estimate = -677.67012071 Ry estimated scf accuracy < 0.00000102 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 6.0 negative rho (up, down): 1.201E-02 0.000E+00 total cpu time spent up to now is 512.6 secs total energy = -677.67025906 Ry Harris-Foulkes estimate = -677.67022778 Ry estimated scf accuracy < 0.00001158 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.1 negative rho (up, down): 2.368E-02 0.000E+00 total cpu time spent up to now is 522.2 secs total energy = -677.67022743 Ry Harris-Foulkes estimate = -677.67028506 Ry estimated scf accuracy < 0.00001973 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 6.5 negative rho (up, down): 3.109E-03 0.000E+00 total cpu time spent up to now is 533.3 secs total energy = -677.66739675 Ry Harris-Foulkes estimate = -677.67077859 Ry estimated scf accuracy < 0.00013284 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 7.2 total cpu time spent up to now is 545.2 secs total energy = -677.66972932 Ry Harris-Foulkes estimate = -677.67011341 Ry estimated scf accuracy < 0.00000065 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.7 total cpu time spent up to now is 555.7 secs total energy = -677.67008570 Ry Harris-Foulkes estimate = -677.67009158 Ry estimated scf accuracy < 0.00000006 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.9 total cpu time spent up to now is 563.4 secs total energy = -677.67008073 Ry Harris-Foulkes estimate = -677.67009004 Ry estimated scf accuracy < 0.00000007 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.0 total cpu time spent up to now is 571.4 secs total energy = -677.67007939 Ry Harris-Foulkes estimate = -677.67008763 Ry estimated scf accuracy < 0.00000009 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.9 total cpu time spent up to now is 579.1 secs total energy = -677.67003980 Ry Harris-Foulkes estimate = -677.67008499 Ry estimated scf accuracy < 0.00000014 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.2 total cpu time spent up to now is 587.9 secs total energy = -677.67003888 Ry Harris-Foulkes estimate = -677.67007558 Ry estimated scf accuracy < 0.00000039 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.4 negative rho (up, down): 1.611E-03 0.000E+00 total cpu time spent up to now is 596.9 secs total energy = -677.66976794 Ry Harris-Foulkes estimate = -677.67008606 Ry estimated scf accuracy < 0.00000013 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.6 total cpu time spent up to now is 607.2 secs total energy = -677.66982318 Ry Harris-Foulkes estimate = -677.67010206 Ry estimated scf accuracy < 0.00000020 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.4 total cpu time spent up to now is 617.4 secs total energy = -677.67008868 Ry Harris-Foulkes estimate = -677.67008846 Ry estimated scf accuracy < 0.00000009 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 623.6 secs total energy = -677.67008445 Ry Harris-Foulkes estimate = -677.67008882 Ry estimated scf accuracy < 0.00000010 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.9 total cpu time spent up to now is 631.5 secs total energy = -677.66998528 Ry Harris-Foulkes estimate = -677.67009099 Ry estimated scf accuracy < 0.00000008 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.7 total cpu time spent up to now is 641.1 secs total energy = -677.67008006 Ry Harris-Foulkes estimate = -677.67007992 Ry estimated scf accuracy < 0.00000031 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 646.4 secs total energy = -677.67007803 Ry Harris-Foulkes estimate = -677.67008007 Ry estimated scf accuracy < 0.00000030 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 653.1 secs total energy = -677.67007929 Ry Harris-Foulkes estimate = -677.67007870 Ry estimated scf accuracy < 0.00000035 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.0 negative rho (up, down): 3.384E-06 0.000E+00 total cpu time spent up to now is 659.4 secs total energy = -677.66993033 Ry Harris-Foulkes estimate = -677.67007953 Ry estimated scf accuracy < 0.00000032 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.0 negative rho (up, down): 7.353E-04 0.000E+00 total cpu time spent up to now is 669.4 secs total energy = -677.67006058 Ry Harris-Foulkes estimate = -677.67009310 Ry estimated scf accuracy < 0.00000006 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.6 negative rho (up, down): 2.161E-03 0.000E+00 total cpu time spent up to now is 678.6 secs total energy = -677.67005961 Ry Harris-Foulkes estimate = -677.67009766 Ry estimated scf accuracy < 0.00000009 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.7 negative rho (up, down): 2.143E-03 0.000E+00 total cpu time spent up to now is 688.0 secs total energy = -677.67010571 Ry Harris-Foulkes estimate = -677.67010585 Ry estimated scf accuracy < 0.00000032 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 2.0 negative rho (up, down): 2.017E-03 0.000E+00 total cpu time spent up to now is 693.3 secs total energy = -677.67010447 Ry Harris-Foulkes estimate = -677.67010572 Ry estimated scf accuracy < 0.00000031 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.0 negative rho (up, down): 2.236E-03 0.000E+00 total cpu time spent up to now is 699.8 secs total energy = -677.67010542 Ry Harris-Foulkes estimate = -677.67010481 Ry estimated scf accuracy < 0.00000028 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.1 negative rho (up, down): 1.148E-03 0.000E+00 total cpu time spent up to now is 706.7 secs total energy = -677.67007246 Ry Harris-Foulkes estimate = -677.67010643 Ry estimated scf accuracy < 0.00000033 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.5 negative rho (up, down): 2.125E-03 0.000E+00 total cpu time spent up to now is 715.6 secs total energy = -677.67008383 Ry Harris-Foulkes estimate = -677.67009953 Ry estimated scf accuracy < 0.00000013 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.3 negative rho (up, down): 8.592E-04 0.000E+00 total cpu time spent up to now is 724.4 secs total energy = -677.67006105 Ry Harris-Foulkes estimate = -677.67010559 Ry estimated scf accuracy < 0.00000030 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.5 total cpu time spent up to now is 733.5 secs total energy = -677.66989806 Ry Harris-Foulkes estimate = -677.67009819 Ry estimated scf accuracy < 0.00000010 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.2 total cpu time spent up to now is 743.6 secs total energy = -677.67007883 Ry Harris-Foulkes estimate = -677.67008730 Ry estimated scf accuracy < 0.00000010 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.9 total cpu time spent up to now is 751.4 secs total energy = -677.67008395 Ry Harris-Foulkes estimate = -677.67008457 Ry estimated scf accuracy < 0.00000015 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.2 total cpu time spent up to now is 758.6 secs total energy = -677.67006183 Ry Harris-Foulkes estimate = -677.67008645 Ry estimated scf accuracy < 0.00000011 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.1 total cpu time spent up to now is 766.9 secs total energy = -677.66998779 Ry Harris-Foulkes estimate = -677.67008067 Ry estimated scf accuracy < 0.00000025 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.8 negative rho (up, down): 2.018E-03 0.000E+00 total cpu time spent up to now is 776.8 secs total energy = -677.66990757 Ry Harris-Foulkes estimate = -677.67009175 Ry estimated scf accuracy < 0.00000005 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 5.3 negative rho (up, down): 2.112E-03 0.000E+00 total cpu time spent up to now is 787.0 secs total energy = -677.67010530 Ry Harris-Foulkes estimate = -677.67010478 Ry estimated scf accuracy < 0.00000028 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.0 negative rho (up, down): 1.847E-03 0.000E+00 total cpu time spent up to now is 793.3 secs total energy = -677.67010209 Ry Harris-Foulkes estimate = -677.67010549 Ry estimated scf accuracy < 0.00000030 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.5 negative rho (up, down): 2.681E-03 0.000E+00 total cpu time spent up to now is 800.5 secs total energy = -677.67009641 Ry Harris-Foulkes estimate = -677.67010363 Ry estimated scf accuracy < 0.00000024 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 4.2 negative rho (up, down): 1.347E-03 0.000E+00 total cpu time spent up to now is 808.9 secs total energy = -677.67006293 Ry Harris-Foulkes estimate = -677.67010994 Ry estimated scf accuracy < 0.00000048 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file MnSbRh2.save init_run : 1.91s CPU 1.98s WALL ( 1 calls) electrons : 793.66s CPU 804.34s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.70s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 702.91s CPU 712.59s WALL ( 100 calls) sum_band : 83.23s CPU 84.17s WALL ( 100 calls) v_of_rho : 0.34s CPU 0.33s WALL ( 101 calls) v_h : 0.06s CPU 0.03s WALL ( 101 calls) v_xc : 0.28s CPU 0.30s WALL ( 101 calls) newd : 6.67s CPU 6.69s WALL ( 101 calls) mix_rho : 0.31s CPU 0.33s WALL ( 100 calls) Called by c_bands: init_us_2 : 1.68s CPU 1.74s WALL ( 8040 calls) cegterg : 679.79s CPU 687.87s WALL ( 4000 calls) Called by sum_band: sum_band:bec : 12.95s CPU 13.09s WALL ( 4000 calls) addusdens : 3.77s CPU 3.79s WALL ( 100 calls) Called by *egterg: h_psi : 414.70s CPU 420.46s WALL ( 19717 calls) s_psi : 19.12s CPU 19.06s WALL ( 19717 calls) g_psi : 1.08s CPU 1.03s WALL ( 15677 calls) cdiaghg : 175.30s CPU 177.09s WALL ( 19677 calls) cegterg:over : 25.94s CPU 26.27s WALL ( 15677 calls) cegterg:upda : 20.41s CPU 20.69s WALL ( 15677 calls) cegterg:last : 8.16s CPU 8.14s WALL ( 4582 calls) cdiaghg:chol : 10.38s CPU 10.30s WALL ( 19677 calls) cdiaghg:inve : 6.81s CPU 6.80s WALL ( 19677 calls) cdiaghg:para : 11.87s CPU 11.95s WALL ( 39354 calls) Called by h_psi: h_psi:vloc : 365.40s CPU 370.35s WALL ( 19717 calls) h_psi:vnl : 47.88s CPU 48.70s WALL ( 19717 calls) add_vuspsi : 25.46s CPU 25.89s WALL ( 19717 calls) General routines calbec : 28.36s CPU 28.81s WALL ( 23717 calls) fft : 0.79s CPU 0.68s WALL ( 3123 calls) ffts : 0.15s CPU 0.17s WALL ( 804 calls) fftw : 399.86s CPU 405.29s WALL ( 3821676 calls) interpolate : 0.38s CPU 0.36s WALL ( 804 calls) davcio : 0.01s CPU 0.02s WALL ( 58 calls) Parallel routines fft_scatter : 135.36s CPU 137.33s WALL ( 3825603 calls) PWSCF : 13m17.58s CPU 13m29.39s WALL This run was terminated on: 21: 1:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=