Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 9:15 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 21 12 3 1785 818 129 Max 22 13 4 1801 841 152 Sum 757 451 139 64591 29757 5041 bravais-lattice index = 14 lattice parameter (alat) = 5.4354 a.u. unit-cell volume = 528.5610 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 56.0000 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)= 5.435419 celldm(2)= 1.000000 celldm(3)= 3.800716 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.800716 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.263108 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 Fe 8.00 55.84500 Fe( 1.00) W 14.00 183.84000 W( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9003581 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9003581 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9003581 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9003581 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9003581 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9003581 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9003581 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9003581 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9003581 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9003581 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9003581 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9003581 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0877028), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0877028), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0877028), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0877028), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0877028), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0877028), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0877028), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0877028), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0877028), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0877028), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0877028), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0877028), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 64591 G-vectors FFT dimensions: ( 36, 36, 128) Smooth grid: 29757 G-vectors FFT dimensions: ( 25, 25, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 210, 76) NL pseudopotentials 0.31 Mb ( 105, 192) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1799) G-vector shells 0.01 Mb ( 910) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.97 Mb ( 210, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.45 Mb ( 192, 2, 76) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 63.99776, renormalised to 64.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 41.3 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 5.836E-02 0.000E+00 total cpu time spent up to now is 7.4 secs total energy = -519.76338696 Ry Harris-Foulkes estimate = -521.30258502 Ry estimated scf accuracy < 2.04854716 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.1 negative rho (up, down): 2.611E+02 0.000E+00 total cpu time spent up to now is 13.5 secs total energy = -154.32686916 Ry Harris-Foulkes estimate = -528.26317943 Ry estimated scf accuracy < 197457.82399046 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.4 negative rho (up, down): 3.339E+02 0.000E+00 total cpu time spent up to now is 20.5 secs total energy = 79.78440384 Ry Harris-Foulkes estimate = -915.63638901 Ry estimated scf accuracy < 478665.54820990 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.1 negative rho (up, down): 3.124E+02 0.000E+00 total cpu time spent up to now is 27.5 secs total energy = 144.28114865 Ry Harris-Foulkes estimate = -934.57311987 Ry estimated scf accuracy < 479178.07436312 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.5 negative rho (up, down): 3.197E+02 0.000E+00 total cpu time spent up to now is 33.8 secs total energy = 29.52559458 Ry Harris-Foulkes estimate = -1010.62323207 Ry estimated scf accuracy < 480442.24601193 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.5 negative rho (up, down): 3.162E+02 0.000E+00 total cpu time spent up to now is 39.5 secs total energy = 76.61342000 Ry Harris-Foulkes estimate = -896.98222866 Ry estimated scf accuracy < 478181.85199312 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.1 negative rho (up, down): 3.182E+02 0.000E+00 total cpu time spent up to now is 45.0 secs total energy = 16.29419912 Ry Harris-Foulkes estimate = -937.70520709 Ry estimated scf accuracy < 479239.83665618 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.6 negative rho (up, down): 3.169E+02 0.000E+00 total cpu time spent up to now is 51.1 secs total energy = 311.38603382 Ry Harris-Foulkes estimate = -896.99472977 Ry estimated scf accuracy < 478025.07268880 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.0 negative rho (up, down): 3.191E+02 0.000E+00 total cpu time spent up to now is 57.1 secs total energy = -125.61247586 Ry Harris-Foulkes estimate = -1194.31815997 Ry estimated scf accuracy < 482351.22311360 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.9 negative rho (up, down): 3.125E+02 0.000E+00 total cpu time spent up to now is 63.6 secs total energy = 425.74153254 Ry Harris-Foulkes estimate = -726.79639980 Ry estimated scf accuracy < 470280.95537286 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.0 negative rho (up, down): 3.196E+02 0.000E+00 total cpu time spent up to now is 69.6 secs total energy = -194.90382822 Ry Harris-Foulkes estimate = -1291.82472032 Ry estimated scf accuracy < 483134.26190859 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.1 negative rho (up, down): 3.042E+02 0.000E+00 total cpu time spent up to now is 76.0 secs total energy = 859.23010043 Ry Harris-Foulkes estimate = -636.63735418 Ry estimated scf accuracy < 456110.31450616 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.236E+02 0.000E+00 total cpu time spent up to now is 82.0 secs total energy = -944.85344917 Ry Harris-Foulkes estimate = -1738.63244718 Ry estimated scf accuracy < 484752.57211197 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.1 negative rho (up, down): 5.247E+02 0.000E+00 total cpu time spent up to now is 87.3 secs total energy = -327.69555159 Ry Harris-Foulkes estimate = -951.14457582 Ry estimated scf accuracy < 481163.13508044 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.0 negative rho (up, down): 2.323E+02 0.000E+00 total cpu time spent up to now is 92.6 secs total energy = 511.31223227 Ry Harris-Foulkes estimate = -617.48016235 Ry estimated scf accuracy < 432359.33408551 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.9 negative rho (up, down): 3.444E+02 0.000E+00 total cpu time spent up to now is 99.3 secs total energy = -459.64388541 Ry Harris-Foulkes estimate = -1414.19979507 Ry estimated scf accuracy < 483681.45104483 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.8 negative rho (up, down): 1.381E+02 0.000E+00 total cpu time spent up to now is 105.0 secs total energy = -525.01915293 Ry Harris-Foulkes estimate = -484.54336631 Ry estimated scf accuracy < 6376.83376204 Ry iteration # 18 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.2 negative rho (up, down): 4.631E+02 0.000E+00 total cpu time spent up to now is 110.2 secs total energy = -471.00567964 Ry Harris-Foulkes estimate = -701.93406137 Ry estimated scf accuracy < 468080.22970267 Ry iteration # 19 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.1 negative rho (up, down): 1.257E+02 0.000E+00 total cpu time spent up to now is 116.8 secs total energy = -500.05781089 Ry Harris-Foulkes estimate = -508.60700463 Ry estimated scf accuracy < 29.28326508 Ry iteration # 20 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.0 negative rho (up, down): 4.618E+02 0.000E+00 total cpu time spent up to now is 122.7 secs total energy = -555.40559858 Ry Harris-Foulkes estimate = -759.86277866 Ry estimated scf accuracy < 472994.69788452 Ry iteration # 21 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 3.8 negative rho (up, down): 5.315E+02 0.000E+00 total cpu time spent up to now is 128.1 secs total energy = -389.21446351 Ry Harris-Foulkes estimate = -562.38723564 Ry estimated scf accuracy < 408512.28653717 Ry iteration # 22 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.0 negative rho (up, down): 2.151E+02 0.000E+00 total cpu time spent up to now is 133.1 secs total energy = 794.01775593 Ry Harris-Foulkes estimate = -588.33667726 Ry estimated scf accuracy < 401940.29465820 Ry iteration # 23 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.500E+02 0.000E+00 total cpu time spent up to now is 139.2 secs total energy = -639.18922643 Ry Harris-Foulkes estimate = -1769.66685566 Ry estimated scf accuracy < 484935.01322758 Ry iteration # 24 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 3.0 negative rho (up, down): 5.239E+02 0.000E+00 total cpu time spent up to now is 142.6 secs total energy = -431.60027010 Ry Harris-Foulkes estimate = -643.51727652 Ry estimated scf accuracy < 461564.93223354 Ry iteration # 25 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.9 negative rho (up, down): 9.794E+01 0.000E+00 total cpu time spent up to now is 148.3 secs total energy = -433.58763250 Ry Harris-Foulkes estimate = -534.53032962 Ry estimated scf accuracy < 4557.01917196 Ry iteration # 26 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.8 negative rho (up, down): 4.576E+02 0.000E+00 total cpu time spent up to now is 154.6 secs total energy = -641.79724122 Ry Harris-Foulkes estimate = -1169.52552223 Ry estimated scf accuracy < 482882.64466149 Ry iteration # 27 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 3.0 negative rho (up, down): 5.545E+02 0.000E+00 total cpu time spent up to now is 159.2 secs total energy = -483.77327733 Ry Harris-Foulkes estimate = -646.63902603 Ry estimated scf accuracy < 457468.66300982 Ry iteration # 28 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.8 negative rho (up, down): 1.494E+02 0.000E+00 total cpu time spent up to now is 164.1 secs total energy = -495.76161808 Ry Harris-Foulkes estimate = -551.10087189 Ry estimated scf accuracy < 17.32005787 Ry iteration # 29 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.0 negative rho (up, down): 4.708E+02 0.000E+00 total cpu time spent up to now is 169.1 secs total energy = -354.31830057 Ry Harris-Foulkes estimate = -838.45579906 Ry estimated scf accuracy < 477252.05381422 Ry iteration # 30 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.1 negative rho (up, down): 2.229E+02 0.000E+00 total cpu time spent up to now is 174.8 secs total energy = 646.70564856 Ry Harris-Foulkes estimate = -549.76197964 Ry estimated scf accuracy < 381285.73102822 Ry iteration # 31 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.9 negative rho (up, down): 3.476E+02 0.000E+00 total cpu time spent up to now is 181.0 secs total energy = -518.34194534 Ry Harris-Foulkes estimate = -1639.33362041 Ry estimated scf accuracy < 484498.98181791 Ry iteration # 32 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 3.0 negative rho (up, down): 4.906E+02 0.000E+00 total cpu time spent up to now is 184.5 secs total energy = -410.24316678 Ry Harris-Foulkes estimate = -528.53462003 Ry estimated scf accuracy < 395073.14146647 Ry iteration # 33 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.0 negative rho (up, down): 1.784E+02 0.000E+00 total cpu time spent up to now is 189.7 secs total energy = 375.80164210 Ry Harris-Foulkes estimate = -534.58564912 Ry estimated scf accuracy < 310325.96680786 Ry iteration # 34 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.7 negative rho (up, down): 3.608E+02 0.000E+00 total cpu time spent up to now is 195.6 secs total energy = -480.77845832 Ry Harris-Foulkes estimate = -1456.62920414 Ry estimated scf accuracy < 484129.93531316 Ry iteration # 35 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 3.1 negative rho (up, down): 4.361E+02 0.000E+00 total cpu time spent up to now is 200.3 secs total energy = -510.27516274 Ry Harris-Foulkes estimate = -497.00705902 Ry estimated scf accuracy < 289081.76109977 Ry iteration # 36 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 1.2 negative rho (up, down): 4.529E+02 0.000E+00 total cpu time spent up to now is 203.0 secs total energy = -454.64127302 Ry Harris-Foulkes estimate = -510.32958804 Ry estimated scf accuracy < 279427.47675877 Ry iteration # 37 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.1 negative rho (up, down): 1.182E+02 0.000E+00 total cpu time spent up to now is 207.2 secs total energy = -501.54442972 Ry Harris-Foulkes estimate = -504.98041150 Ry estimated scf accuracy < 9.67529453 Ry iteration # 38 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.2 negative rho (up, down): 4.618E+02 0.000E+00 total cpu time spent up to now is 212.8 secs total energy = -420.25263212 Ry Harris-Foulkes estimate = -880.45801739 Ry estimated scf accuracy < 478474.87732291 Ry iteration # 39 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 1.202E+02 0.000E+00 total cpu time spent up to now is 218.9 secs total energy = -500.99546890 Ry Harris-Foulkes estimate = -508.27354299 Ry estimated scf accuracy < 16.59302020 Ry iteration # 40 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.1 negative rho (up, down): 4.620E+02 0.000E+00 total cpu time spent up to now is 224.4 secs total energy = -416.00304223 Ry Harris-Foulkes estimate = -853.44392605 Ry estimated scf accuracy < 477611.73153814 Ry iteration # 41 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.8 negative rho (up, down): 1.190E+02 0.000E+00 total cpu time spent up to now is 230.5 secs total energy = -499.42104427 Ry Harris-Foulkes estimate = -508.19245576 Ry estimated scf accuracy < 33.55275083 Ry iteration # 42 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.2 negative rho (up, down): 4.603E+02 0.000E+00 total cpu time spent up to now is 236.1 secs total energy = 17.04573191 Ry Harris-Foulkes estimate = -804.70946750 Ry estimated scf accuracy < 475576.77790532 Ry iteration # 43 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 7.1 negative rho (up, down): 2.732E+02 0.000E+00 total cpu time spent up to now is 243.8 secs total energy = 414.80139306 Ry Harris-Foulkes estimate = -918.32664713 Ry estimated scf accuracy < 477730.20540080 Ry iteration # 44 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.7 negative rho (up, down): 3.322E+02 0.000E+00 total cpu time spent up to now is 250.9 secs total energy = -313.31560002 Ry Harris-Foulkes estimate = -1258.32335988 Ry estimated scf accuracy < 483049.29642596 Ry iteration # 45 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.9 negative rho (up, down): 2.760E+02 0.000E+00 total cpu time spent up to now is 256.3 secs total energy = 488.28474371 Ry Harris-Foulkes estimate = -537.70161936 Ry estimated scf accuracy < 404166.92979091 Ry iteration # 46 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.0 negative rho (up, down): 3.314E+02 0.000E+00 total cpu time spent up to now is 263.5 secs total energy = -432.94789764 Ry Harris-Foulkes estimate = -1420.24011439 Ry estimated scf accuracy < 483834.09542087 Ry iteration # 47 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.8 negative rho (up, down): 8.587E+01 0.000E+00 total cpu time spent up to now is 268.3 secs total energy = -510.15574439 Ry Harris-Foulkes estimate = -481.90504895 Ry estimated scf accuracy < 10.13781197 Ry iteration # 48 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.5 negative rho (up, down): 4.524E+02 0.000E+00 total cpu time spent up to now is 273.8 secs total energy = -195.07867824 Ry Harris-Foulkes estimate = -937.34259665 Ry estimated scf accuracy < 479487.85125038 Ry iteration # 49 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.9 negative rho (up, down): 2.693E+02 0.000E+00 total cpu time spent up to now is 280.3 secs total energy = 488.27327474 Ry Harris-Foulkes estimate = -692.70892441 Ry estimated scf accuracy < 464101.41215313 Ry iteration # 50 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.1 negative rho (up, down): 3.333E+02 0.000E+00 total cpu time spent up to now is 286.3 secs total energy = -430.18457209 Ry Harris-Foulkes estimate = -1345.64982912 Ry estimated scf accuracy < 483529.45311209 Ry iteration # 51 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 7.3 negative rho (up, down): 8.607E+01 0.000E+00 total cpu time spent up to now is 291.4 secs total energy = -510.00388068 Ry Harris-Foulkes estimate = -481.98598982 Ry estimated scf accuracy < 7.34689739 Ry iteration # 52 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 4.539E+02 0.000E+00 total cpu time spent up to now is 297.7 secs total energy = -349.84493553 Ry Harris-Foulkes estimate = -1177.36577317 Ry estimated scf accuracy < 482602.49611135 Ry iteration # 53 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.9 negative rho (up, down): 2.225E+02 0.000E+00 total cpu time spent up to now is 304.2 secs total energy = 671.04012047 Ry Harris-Foulkes estimate = -539.07902559 Ry estimated scf accuracy < 370715.87886647 Ry iteration # 54 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.477E+02 0.000E+00 total cpu time spent up to now is 310.3 secs total energy = -450.08127172 Ry Harris-Foulkes estimate = -1684.89822288 Ry estimated scf accuracy < 484483.47943076 Ry iteration # 55 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.1 negative rho (up, down): 9.591E+01 0.000E+00 total cpu time spent up to now is 315.5 secs total energy = -513.92135814 Ry Harris-Foulkes estimate = -483.39579590 Ry estimated scf accuracy < 129.69750088 Ry iteration # 56 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.8 negative rho (up, down): 4.552E+02 0.000E+00 total cpu time spent up to now is 321.2 secs total energy = -340.59053460 Ry Harris-Foulkes estimate = -909.09759861 Ry estimated scf accuracy < 479048.16230020 Ry iteration # 57 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.9 negative rho (up, down): 2.330E+02 0.000E+00 total cpu time spent up to now is 327.7 secs total energy = 592.27200319 Ry Harris-Foulkes estimate = -550.25720190 Ry estimated scf accuracy < 391824.96873776 Ry iteration # 58 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.9 negative rho (up, down): 3.444E+02 0.000E+00 total cpu time spent up to now is 333.6 secs total energy = -437.12360164 Ry Harris-Foulkes estimate = -1559.38430957 Ry estimated scf accuracy < 484236.17999741 Ry iteration # 59 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.8 negative rho (up, down): 9.009E+01 0.000E+00 total cpu time spent up to now is 338.6 secs total energy = -510.13109856 Ry Harris-Foulkes estimate = -482.74215947 Ry estimated scf accuracy < 13.92328785 Ry iteration # 60 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.9 negative rho (up, down): 4.544E+02 0.000E+00 total cpu time spent up to now is 344.4 secs total energy = -306.16359964 Ry Harris-Foulkes estimate = -1025.96945867 Ry estimated scf accuracy < 481142.87771848 Ry iteration # 61 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.4 negative rho (up, down): 2.505E+02 0.000E+00 total cpu time spent up to now is 351.0 secs total energy = 571.31174884 Ry Harris-Foulkes estimate = -580.87115922 Ry estimated scf accuracy < 426346.12750278 Ry iteration # 62 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.391E+02 0.000E+00 total cpu time spent up to now is 356.9 secs total energy = -432.44500835 Ry Harris-Foulkes estimate = -1482.97055637 Ry estimated scf accuracy < 484033.03785183 Ry iteration # 63 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.6 negative rho (up, down): 8.788E+01 0.000E+00 total cpu time spent up to now is 361.8 secs total energy = -509.90451059 Ry Harris-Foulkes estimate = -482.24265652 Ry estimated scf accuracy < 7.81501922 Ry iteration # 64 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 4.541E+02 0.000E+00 total cpu time spent up to now is 367.8 secs total energy = -309.17944973 Ry Harris-Foulkes estimate = -1105.51218587 Ry estimated scf accuracy < 482037.24631992 Ry iteration # 65 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.4 negative rho (up, down): 2.491E+02 0.000E+00 total cpu time spent up to now is 374.3 secs total energy = 573.76608187 Ry Harris-Foulkes estimate = -577.05401888 Ry estimated scf accuracy < 423348.84004795 Ry iteration # 66 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.395E+02 0.000E+00 total cpu time spent up to now is 380.2 secs total energy = -424.49198918 Ry Harris-Foulkes estimate = -1490.15376578 Ry estimated scf accuracy < 484053.87092850 Ry iteration # 67 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.3 negative rho (up, down): 8.730E+01 0.000E+00 total cpu time spent up to now is 385.1 secs total energy = -508.74634343 Ry Harris-Foulkes estimate = -482.22874141 Ry estimated scf accuracy < 3.74680190 Ry iteration # 68 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.9 negative rho (up, down): 4.540E+02 0.000E+00 total cpu time spent up to now is 391.0 secs total energy = -305.15819156 Ry Harris-Foulkes estimate = -1107.75537402 Ry estimated scf accuracy < 482049.28853391 Ry iteration # 69 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.4 negative rho (up, down): 2.507E+02 0.000E+00 total cpu time spent up to now is 397.5 secs total energy = 560.38447684 Ry Harris-Foulkes estimate = -580.86657291 Ry estimated scf accuracy < 426387.60556322 Ry iteration # 70 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.391E+02 0.000E+00 total cpu time spent up to now is 403.4 secs total energy = -452.11281735 Ry Harris-Foulkes estimate = -1471.53996486 Ry estimated scf accuracy < 483987.96548782 Ry iteration # 71 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.8 negative rho (up, down): 9.498E+01 0.000E+00 total cpu time spent up to now is 408.4 secs total energy = -515.07582207 Ry Harris-Foulkes estimate = -482.38341511 Ry estimated scf accuracy < 192.22003653 Ry iteration # 72 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.8 negative rho (up, down): 4.551E+02 0.000E+00 total cpu time spent up to now is 414.3 secs total energy = -313.55352655 Ry Harris-Foulkes estimate = -920.59067530 Ry estimated scf accuracy < 479290.28363271 Ry iteration # 73 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.3 negative rho (up, down): 2.481E+02 0.000E+00 total cpu time spent up to now is 420.9 secs total energy = 576.57915624 Ry Harris-Foulkes estimate = -575.71952203 Ry estimated scf accuracy < 421930.99442778 Ry iteration # 74 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.398E+02 0.000E+00 total cpu time spent up to now is 426.8 secs total energy = -441.60355528 Ry Harris-Foulkes estimate = -1495.33556213 Ry estimated scf accuracy < 484073.79202574 Ry iteration # 75 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.9 negative rho (up, down): 8.952E+01 0.000E+00 total cpu time spent up to now is 431.6 secs total energy = -511.16402051 Ry Harris-Foulkes estimate = -482.32542060 Ry estimated scf accuracy < 23.81240253 Ry iteration # 76 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.9 negative rho (up, down): 4.545E+02 0.000E+00 total cpu time spent up to now is 437.5 secs total energy = -319.79282431 Ry Harris-Foulkes estimate = -1072.81302810 Ry estimated scf accuracy < 481725.57547105 Ry iteration # 77 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.3 negative rho (up, down): 2.447E+02 0.000E+00 total cpu time spent up to now is 444.0 secs total energy = 572.42840848 Ry Harris-Foulkes estimate = -567.67629438 Ry estimated scf accuracy < 414552.19579371 Ry iteration # 78 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.409E+02 0.000E+00 total cpu time spent up to now is 450.0 secs total energy = -437.63209584 Ry Harris-Foulkes estimate = -1501.86959455 Ry estimated scf accuracy < 484090.42745109 Ry iteration # 79 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.9 negative rho (up, down): 8.907E+01 0.000E+00 total cpu time spent up to now is 454.8 secs total energy = -510.41705721 Ry Harris-Foulkes estimate = -482.39928834 Ry estimated scf accuracy < 14.06417318 Ry iteration # 80 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 4.544E+02 0.000E+00 total cpu time spent up to now is 460.8 secs total energy = -333.90806920 Ry Harris-Foulkes estimate = -1086.66167214 Ry estimated scf accuracy < 481862.88208806 Ry iteration # 81 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.3 negative rho (up, down): 2.365E+02 0.000E+00 total cpu time spent up to now is 467.2 secs total energy = 563.71385732 Ry Harris-Foulkes estimate = -554.46408027 Ry estimated scf accuracy < 398262.54838484 Ry iteration # 82 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.9 negative rho (up, down): 3.434E+02 0.000E+00 total cpu time spent up to now is 473.1 secs total energy = -469.89033077 Ry Harris-Foulkes estimate = -1517.60152575 Ry estimated scf accuracy < 484128.53606591 Ry iteration # 83 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.0 negative rho (up, down): 3.871E+02 0.000E+00 total cpu time spent up to now is 478.6 secs total energy = -450.97896753 Ry Harris-Foulkes estimate = -488.03810987 Ry estimated scf accuracy < 220507.08582571 Ry iteration # 84 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.5 negative rho (up, down): 1.000E+02 0.000E+00 total cpu time spent up to now is 483.2 secs total energy = -503.94635928 Ry Harris-Foulkes estimate = -487.94616442 Ry estimated scf accuracy < 3.33891731 Ry iteration # 85 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.0 negative rho (up, down): 4.558E+02 0.000E+00 total cpu time spent up to now is 488.8 secs total energy = -319.65469953 Ry Harris-Foulkes estimate = -858.71081934 Ry estimated scf accuracy < 477570.35174422 Ry iteration # 86 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.4 negative rho (up, down): 2.460E+02 0.000E+00 total cpu time spent up to now is 495.4 secs total energy = 576.65806389 Ry Harris-Foulkes estimate = -571.54164218 Ry estimated scf accuracy < 417969.43021941 Ry iteration # 87 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.405E+02 0.000E+00 total cpu time spent up to now is 501.3 secs total energy = -437.53499680 Ry Harris-Foulkes estimate = -1501.29001507 Ry estimated scf accuracy < 484090.81290315 Ry iteration # 88 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.0 negative rho (up, down): 8.894E+01 0.000E+00 total cpu time spent up to now is 506.2 secs total energy = -510.40497670 Ry Harris-Foulkes estimate = -482.36779859 Ry estimated scf accuracy < 13.82114398 Ry iteration # 89 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 4.544E+02 0.000E+00 total cpu time spent up to now is 512.1 secs total energy = -320.15536370 Ry Harris-Foulkes estimate = -1098.00115000 Ry estimated scf accuracy < 481981.92299439 Ry iteration # 90 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.4 negative rho (up, down): 2.444E+02 0.000E+00 total cpu time spent up to now is 518.6 secs total energy = 575.78075069 Ry Harris-Foulkes estimate = -567.05723669 Ry estimated scf accuracy < 413936.18438767 Ry iteration # 91 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.410E+02 0.000E+00 total cpu time spent up to now is 524.6 secs total energy = -441.54856954 Ry Harris-Foulkes estimate = -1506.44397531 Ry estimated scf accuracy < 484106.69883220 Ry iteration # 92 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.8 negative rho (up, down): 8.985E+01 0.000E+00 total cpu time spent up to now is 529.3 secs total energy = -511.14227624 Ry Harris-Foulkes estimate = -482.42539260 Ry estimated scf accuracy < 23.80854484 Ry iteration # 93 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.9 negative rho (up, down): 4.546E+02 0.000E+00 total cpu time spent up to now is 535.3 secs total energy = -317.92531268 Ry Harris-Foulkes estimate = -1066.91509697 Ry estimated scf accuracy < 481664.46309363 Ry iteration # 94 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.4 negative rho (up, down): 2.456E+02 0.000E+00 total cpu time spent up to now is 541.9 secs total energy = 564.43303296 Ry Harris-Foulkes estimate = -569.49590949 Ry estimated scf accuracy < 416377.40731183 Ry iteration # 95 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.406E+02 0.000E+00 total cpu time spent up to now is 547.8 secs total energy = -408.93964312 Ry Harris-Foulkes estimate = -1490.53109235 Ry estimated scf accuracy < 484050.85700363 Ry iteration # 96 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.8 negative rho (up, down): 8.660E+01 0.000E+00 total cpu time spent up to now is 552.5 secs total energy = -507.23964106 Ry Harris-Foulkes estimate = -482.30914665 Ry estimated scf accuracy < 2.33390751 Ry iteration # 97 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.9 negative rho (up, down): 4.542E+02 0.000E+00 total cpu time spent up to now is 558.5 secs total energy = -450.04683222 Ry Harris-Foulkes estimate = -1195.11658478 Ry estimated scf accuracy < 482743.77858469 Ry iteration # 98 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.5 negative rho (up, down): 1.213E+02 0.000E+00 total cpu time spent up to now is 565.2 secs total energy = -499.58922768 Ry Harris-Foulkes estimate = -505.03816369 Ry estimated scf accuracy < 11.13194181 Ry iteration # 99 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.0 negative rho (up, down): 4.603E+02 0.000E+00 total cpu time spent up to now is 571.0 secs total energy = -244.99153773 Ry Harris-Foulkes estimate = -766.37473024 Ry estimated scf accuracy < 473375.57973777 Ry iteration #100 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.2 negative rho (up, down): 2.628E+02 0.000E+00 total cpu time spent up to now is 577.8 secs total energy = 613.01533090 Ry Harris-Foulkes estimate = -649.45432408 Ry estimated scf accuracy < 455674.82421810 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file FeWN2.save init_run : 1.70s CPU 1.80s WALL ( 1 calls) electrons : 565.20s CPU 573.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 1.47s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 506.58s CPU 514.12s WALL ( 100 calls) sum_band : 49.75s CPU 50.44s WALL ( 100 calls) v_of_rho : 0.34s CPU 0.36s WALL ( 101 calls) v_h : 0.03s CPU 0.03s WALL ( 101 calls) v_xc : 0.31s CPU 0.33s WALL ( 101 calls) newd : 8.00s CPU 8.04s WALL ( 101 calls) mix_rho : 0.31s CPU 0.33s WALL ( 100 calls) Called by c_bands: init_us_2 : 0.95s CPU 0.98s WALL ( 4824 calls) cegterg : 493.97s CPU 500.38s WALL ( 2400 calls) Called by sum_band: sum_band:bec : 12.12s CPU 12.04s WALL ( 2400 calls) addusdens : 5.31s CPU 5.33s WALL ( 100 calls) Called by *egterg: h_psi : 209.58s CPU 213.48s WALL ( 14510 calls) s_psi : 38.64s CPU 38.61s WALL ( 14510 calls) g_psi : 0.65s CPU 0.58s WALL ( 12086 calls) cdiaghg : 191.77s CPU 193.76s WALL ( 14486 calls) cegterg:over : 20.57s CPU 20.70s WALL ( 12086 calls) cegterg:upda : 15.86s CPU 16.47s WALL ( 12086 calls) cegterg:last : 5.55s CPU 5.64s WALL ( 2748 calls) cdiaghg:chol : 11.10s CPU 11.44s WALL ( 14486 calls) cdiaghg:inve : 8.22s CPU 8.14s WALL ( 14486 calls) cdiaghg:para : 15.04s CPU 14.89s WALL ( 28972 calls) Called by h_psi: h_psi:vloc : 164.06s CPU 167.42s WALL ( 14510 calls) h_psi:vnl : 44.75s CPU 45.30s WALL ( 14510 calls) add_vuspsi : 23.74s CPU 24.02s WALL ( 14510 calls) General routines calbec : 26.64s CPU 27.00s WALL ( 16910 calls) fft : 0.69s CPU 0.70s WALL ( 3123 calls) ffts : 0.12s CPU 0.11s WALL ( 804 calls) fftw : 175.35s CPU 179.01s WALL ( 2857272 calls) interpolate : 0.33s CPU 0.30s WALL ( 804 calls) davcio : 0.00s CPU 0.08s WALL ( 42 calls) Parallel routines fft_scatter : 69.80s CPU 71.20s WALL ( 2861199 calls) PWSCF : 9m29.07s CPU 9m38.27s WALL This run was terminated on: 18:18:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=