Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:20:19 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 33 33 9 1267 1267 191 Max 34 34 10 1275 1275 194 Sum 1189 1189 349 45717 45717 6907 bravais-lattice index = 14 lattice parameter (alat) = 7.3435 a.u. unit-cell volume = 473.0396 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.343475 celldm(2)= 1.000000 celldm(3)= 1.379310 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 1.379310 ) 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 0.725000 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Co 17.00 58.93320 Co( 1.00) Te 6.00 127.60000 Te( 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 ) ( -0.6896552 ) 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 ) ( 0.6896552 ) 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 ) ( -0.6896552 ) 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 ) ( -0.6896552 ) 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 ) ( 0.6896552 ) 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 ) ( 0.6896552 ) 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 ) ( 0.6896552 ) 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 ) ( -0.6896552 ) 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 ) ( 0.6896552 ) 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 ) ( 0.6896552 ) 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 ) ( -0.6896552 ) 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 ) ( -0.6896552 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1450000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2900000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1450000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2900000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1450000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2900000), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1450000), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2900000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1450000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2900000), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1450000), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2900000), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1450000), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2900000), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1450000), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2900000), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1450000), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2900000), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1450000), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2900000), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0375000 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0375000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0750000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0750000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0750000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0750000 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 Dense grid: 45717 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 332, 56) NL pseudopotentials 0.34 Mb ( 166, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1269) G-vector shells 0.00 Mb ( 593) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 332, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 45.99898, renormalised to 46.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 27.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 7.7 secs total energy = -619.02175401 Ry Harris-Foulkes estimate = -619.39056744 Ry estimated scf accuracy < 0.52909311 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 2.2 total cpu time spent up to now is 11.5 secs total energy = -618.81518338 Ry Harris-Foulkes estimate = -619.35310434 Ry estimated scf accuracy < 1.36354400 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 2.1 total cpu time spent up to now is 15.3 secs total energy = -619.06558498 Ry Harris-Foulkes estimate = -619.28395937 Ry estimated scf accuracy < 0.94595127 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 2.0 total cpu time spent up to now is 18.8 secs total energy = -619.17198416 Ry Harris-Foulkes estimate = -619.17229785 Ry estimated scf accuracy < 0.00161995 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 4.4 total cpu time spent up to now is 24.3 secs total energy = -619.17268787 Ry Harris-Foulkes estimate = -619.17275320 Ry estimated scf accuracy < 0.00020010 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-07, avg # of iterations = 2.0 total cpu time spent up to now is 27.6 secs total energy = -619.17271163 Ry Harris-Foulkes estimate = -619.17271247 Ry estimated scf accuracy < 0.00000195 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-09, avg # of iterations = 3.0 total cpu time spent up to now is 32.3 secs total energy = -619.17271266 Ry Harris-Foulkes estimate = -619.17271280 Ry estimated scf accuracy < 0.00000047 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 35.6 secs total energy = -619.17271273 Ry Harris-Foulkes estimate = -619.17271273 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-11, avg # of iterations = 2.3 total cpu time spent up to now is 39.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5705 PWs) bands (ev): -78.3491 -78.3491 -78.3401 -78.3401 -44.0650 -44.0650 -44.0399 -44.0399 -42.3728 -42.3728 -42.3118 -42.3118 -42.3055 -42.3055 -42.2955 -42.2955 -1.2298 -1.2298 1.9830 1.9830 6.0859 6.0859 8.7851 8.7851 9.0655 9.0655 10.5573 10.5573 11.2000 11.2000 11.2018 11.2018 11.5719 11.5719 11.6737 11.6737 12.0415 12.0415 12.4945 12.4945 12.5558 12.5558 12.8188 12.8188 13.7273 13.7273 14.6845 14.6845 15.3296 15.3296 15.5878 15.5878 15.7892 15.7892 18.2342 18.2342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1450 ( 5717 PWs) bands (ev): -78.3488 -78.3488 -78.3408 -78.3408 -44.0625 -44.0625 -44.0424 -44.0424 -42.3671 -42.3671 -42.3178 -42.3178 -42.3048 -42.3048 -42.2964 -42.2964 -1.0412 -1.0412 1.4006 1.4006 6.9299 6.9299 8.9394 8.9394 9.2098 9.2098 10.6204 10.6204 10.8779 10.8779 11.0619 11.0619 11.2932 11.2932 11.3101 11.3101 12.1810 12.1810 12.2322 12.2322 12.9840 12.9840 13.3526 13.3526 13.5645 13.5645 13.8586 13.8586 15.2173 15.2173 15.4976 15.4976 16.2584 16.2584 18.6296 18.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2900 ( 5759 PWs) bands (ev): -78.3474 -78.3474 -78.3440 -78.3440 -44.0563 -44.0563 -44.0487 -44.0487 -42.3522 -42.3522 -42.3336 -42.3336 -42.3024 -42.3024 -42.2993 -42.2993 -0.4879 -0.4879 0.3803 0.3803 8.6311 8.6311 9.4164 9.4164 9.6303 9.6303 9.9316 9.9316 10.2830 10.2830 10.3799 10.3799 11.5471 11.5471 11.5540 11.5540 11.8868 11.8868 11.8942 11.8942 12.4831 12.4831 12.6925 12.6925 14.1327 14.1327 14.4869 14.4869 14.8349 14.8349 15.1654 15.1654 17.3339 17.3339 18.5729 18.5730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5728 PWs) bands (ev): -78.3496 -78.3496 -78.3405 -78.3405 -44.0652 -44.0652 -44.0402 -44.0402 -42.3728 -42.3728 -42.3120 -42.3120 -42.3058 -42.3058 -42.2958 -42.2958 -1.0535 -1.0535 1.9928 1.9928 6.2946 6.2946 8.6774 8.6774 9.0272 9.0272 10.2044 10.2044 10.7910 10.7910 10.8987 10.8987 11.2750 11.2750 11.6834 11.6834 12.0458 12.0458 12.4833 12.4833 12.5320 12.5320 12.5790 12.5790 13.6594 13.6594 14.5480 14.5480 14.8179 14.8179 15.4971 15.4971 16.9673 16.9673 18.5825 18.5825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1450 ( 5736 PWs) bands (ev): -78.3487 -78.3487 -78.3417 -78.3417 -44.0628 -44.0628 -44.0424 -44.0424 -42.3672 -42.3672 -42.3179 -42.3179 -42.3049 -42.3049 -42.2968 -42.2968 -0.8692 -0.8692 1.4671 1.4671 6.9806 6.9806 8.8861 8.8861 9.1878 9.1878 10.0426 10.0426 10.6060 10.6060 10.7049 10.7049 11.2445 11.2445 11.4846 11.4846 12.1290 12.1290 12.2097 12.2097 12.8164 12.8164 13.2263 13.2263 13.3600 13.3600 14.0193 14.0193 14.7038 14.7038 15.3035 15.3035 17.2408 17.2408 18.4181 18.4181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9268 0.9268 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2900 ( 5722 PWs) bands (ev): -78.3465 -78.3465 -78.3433 -78.3433 -44.0562 -44.0562 -44.0486 -44.0486 -42.3521 -42.3521 -42.3334 -42.3334 -42.3024 -42.3024 -42.2992 -42.2992 -0.3304 -0.3304 0.5066 0.5066 8.2319 8.2319 9.2696 9.2696 9.4334 9.4334 9.7721 9.7721 10.0699 10.0699 10.5036 10.5036 11.4857 11.4857 11.5975 11.5975 11.8404 11.8404 11.9041 11.9041 12.8070 12.8070 12.8824 12.8824 13.6626 13.6626 14.0720 14.0720 14.3590 14.3590 14.8090 14.8090 17.7923 17.7923 18.3138 18.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5742 PWs) bands (ev): -78.3497 -78.3497 -78.3411 -78.3411 -44.0655 -44.0655 -44.0405 -44.0405 -42.3730 -42.3730 -42.3121 -42.3121 -42.3064 -42.3064 -42.2963 -42.2963 -0.5481 -0.5481 1.9685 1.9685 6.8909 6.8909 8.0132 8.0132 9.0067 9.0067 9.1888 9.1888 10.2707 10.2707 10.6444 10.6444 10.6783 10.6783 11.8215 11.8215 11.9102 11.9102 12.3076 12.3076 12.4502 12.4502 12.5407 12.5407 13.3635 13.3635 13.7556 13.7556 14.8034 14.8034 15.6833 15.6833 17.0618 17.0618 18.8102 18.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1450 ( 5721 PWs) bands (ev): -78.3482 -78.3482 -78.3417 -78.3417 -44.0629 -44.0629 -44.0426 -44.0426 -42.3672 -42.3672 -42.3179 -42.3179 -42.3053 -42.3053 -42.2972 -42.2972 -0.3788 -0.3788 1.6021 1.6021 6.9818 6.9818 8.4329 8.4329 8.9766 8.9766 9.2448 9.2448 10.1600 10.1600 10.4457 10.4457 10.9900 10.9900 11.7026 11.7026 11.9534 11.9534 12.1763 12.1763 12.4855 12.4855 12.9087 12.9087 13.2178 13.2178 13.4943 13.4943 14.8035 14.8035 15.2606 15.2606 17.3469 17.3469 17.5532 17.5532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9595 0.9595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2900 ( 5718 PWs) bands (ev): -78.3459 -78.3459 -78.3438 -78.3438 -44.0565 -44.0565 -44.0486 -44.0486 -42.3523 -42.3523 -42.3333 -42.3333 -42.3028 -42.3028 -42.2998 -42.2998 0.1088 0.1088 0.8371 0.8371 7.3832 7.3832 8.0293 8.0293 9.4044 9.4044 9.8124 9.8124 9.9805 9.9805 10.4302 10.4302 11.3378 11.3378 11.7027 11.7027 11.7671 11.7671 11.9502 11.9502 12.6797 12.6797 12.9306 12.9306 13.3337 13.3337 13.5818 13.5818 14.0853 14.0853 14.4094 14.4094 17.2381 17.2381 17.6789 17.6789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5736 PWs) bands (ev): -78.3492 -78.3492 -78.3413 -78.3413 -44.0657 -44.0657 -44.0406 -44.0406 -42.3730 -42.3730 -42.3122 -42.3122 -42.3068 -42.3068 -42.2968 -42.2968 0.1919 0.1919 1.7577 1.7577 6.8392 6.8392 7.8273 7.8273 8.7291 8.7291 9.2152 9.2152 9.7127 9.7127 10.0026 10.0026 10.5278 10.5278 11.7996 11.7996 11.9667 11.9667 12.0314 12.0314 12.3970 12.3970 12.5467 12.5467 12.7192 12.7192 13.2293 13.2293 14.5737 14.5737 15.9046 15.9046 16.9324 16.9324 18.0615 18.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9107 0.9107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1450 ( 5723 PWs) bands (ev): -78.3479 -78.3479 -78.3420 -78.3420 -44.0632 -44.0632 -44.0427 -44.0427 -42.3673 -42.3673 -42.3180 -42.3180 -42.3058 -42.3058 -42.2978 -42.2978 0.3270 0.3270 1.6041 1.6041 6.5172 6.5172 7.6801 7.6801 8.9948 8.9948 9.3286 9.3286 9.7383 9.7383 10.1444 10.1444 10.7952 10.7952 11.8020 11.8020 11.8962 11.8962 12.1146 12.1146 12.3346 12.3346 12.5960 12.5960 12.6860 12.6860 13.3505 13.3505 14.8028 14.8028 15.1493 15.1493 16.7594 16.7594 17.2066 17.2066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2900 ( 5706 PWs) bands (ev): -78.3460 -78.3460 -78.3433 -78.3433 -44.0566 -44.0566 -44.0489 -44.0489 -42.3522 -42.3522 -42.3334 -42.3334 -42.3033 -42.3033 -42.3001 -42.3001 0.6985 0.6985 1.1915 1.1915 6.4698 6.4698 6.9576 6.9576 9.3740 9.3740 9.5670 9.5670 9.9447 9.9447 10.3117 10.3117 11.2891 11.2891 11.7402 11.7402 11.9211 11.9211 12.0436 12.0436 12.2540 12.2540 12.4019 12.4019 13.1567 13.1567 13.7399 13.7399 13.9770 13.9770 14.6427 14.6427 16.7568 16.7568 17.4606 17.4606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5716 PWs) bands (ev): -78.3484 -78.3484 -78.3412 -78.3412 -44.0658 -44.0658 -44.0405 -44.0405 -42.3730 -42.3730 -42.3120 -42.3120 -42.3069 -42.3069 -42.2969 -42.2969 0.7732 0.7732 1.4078 1.4078 6.3630 6.3630 8.4361 8.4361 8.9308 8.9308 9.0772 9.0772 9.4084 9.4084 9.5598 9.5598 10.4432 10.4432 11.7361 11.7361 11.9082 11.9082 12.0373 12.0373 12.2355 12.2355 12.4609 12.4609 12.5572 12.5572 13.0877 13.0877 14.4843 14.4843 16.0038 16.0038 16.9715 16.9715 17.6326 17.6327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1450 ( 5710 PWs) bands (ev): -78.3478 -78.3478 -78.3417 -78.3417 -44.0632 -44.0632 -44.0428 -44.0428 -42.3673 -42.3673 -42.3181 -42.3181 -42.3059 -42.3059 -42.2978 -42.2978 0.8595 0.8595 1.3904 1.3904 6.1478 6.1478 7.5196 7.5196 9.0826 9.0826 9.3666 9.3666 9.5649 9.5649 10.0436 10.0436 10.7218 10.7218 11.7933 11.7933 11.9446 11.9446 12.0836 12.0836 12.1977 12.1977 12.3849 12.3849 12.6151 12.6151 13.3133 13.3133 14.6942 14.6942 15.0692 15.0692 16.5771 16.5771 17.1273 17.1273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2900 ( 5692 PWs) bands (ev): -78.3452 -78.3452 -78.3436 -78.3436 -44.0567 -44.0567 -44.0487 -44.0487 -42.3523 -42.3523 -42.3333 -42.3333 -42.3033 -42.3033 -42.3003 -42.3003 1.0731 1.0731 1.2876 1.2876 6.0473 6.0473 6.5186 6.5186 9.4038 9.4038 9.4198 9.4198 9.8637 9.8637 10.2528 10.2528 11.3400 11.3400 11.8665 11.8665 11.9902 11.9902 12.0455 12.0455 12.0911 12.0911 12.2086 12.2086 12.9829 12.9829 13.8102 13.8102 13.9890 13.9890 14.8255 14.8255 16.5432 16.5432 17.4361 17.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5731 PWs) bands (ev): -78.3493 -78.3493 -78.3410 -78.3410 -44.0655 -44.0655 -44.0403 -44.0403 -42.3729 -42.3729 -42.3120 -42.3120 -42.3062 -42.3062 -42.2962 -42.2962 -0.7122 -0.7122 1.9884 1.9884 6.6984 6.6984 8.4423 8.4423 8.8719 8.8719 9.3177 9.3177 10.2751 10.2751 10.7911 10.7911 10.8567 10.8567 11.7857 11.7857 11.9543 11.9543 12.4356 12.4356 12.4671 12.4671 12.5473 12.5473 13.5049 13.5049 14.3919 14.3919 14.7486 14.7486 14.9522 14.9522 18.0294 18.0294 18.3750 18.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1450 ( 5732 PWs) bands (ev): -78.3486 -78.3486 -78.3417 -78.3417 -44.0629 -44.0629 -44.0426 -44.0426 -42.3672 -42.3672 -42.3180 -42.3180 -42.3052 -42.3052 -42.2972 -42.2972 -0.5375 -0.5375 1.5699 1.5699 7.0310 7.0310 8.8045 8.8045 8.9881 8.9881 9.1852 9.1852 10.1695 10.1695 10.5186 10.5186 11.1952 11.1952 11.5966 11.5966 12.0134 12.0134 12.1887 12.1887 12.5346 12.5346 12.9646 12.9646 13.3696 13.3696 13.9641 13.9641 14.2381 14.2381 15.3202 15.3202 17.9424 17.9424 18.3194 18.3194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2900 ( 5725 PWs) bands (ev): -78.3459 -78.3459 -78.3440 -78.3440 -44.0565 -44.0565 -44.0485 -44.0485 -42.3523 -42.3523 -42.3333 -42.3333 -42.3026 -42.3026 -42.2997 -42.2997 -0.0314 -0.0314 0.7363 0.7363 7.6798 7.6798 8.4113 8.4113 9.3200 9.3200 9.8006 9.8006 9.9682 9.9682 10.4586 10.4586 11.5020 11.5020 11.5651 11.5651 11.8140 11.8140 11.9148 11.9148 12.8982 12.8982 12.9886 12.9886 13.2350 13.2350 13.4946 13.4946 13.9691 13.9691 14.7433 14.7433 18.1732 18.1732 18.2720 18.2720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8703 0.8703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5723 PWs) bands (ev): -78.3491 -78.3491 -78.3408 -78.3408 -44.0655 -44.0655 -44.0405 -44.0405 -42.3729 -42.3729 -42.3121 -42.3121 -42.3067 -42.3067 -42.2965 -42.2965 -0.0846 -0.0846 1.8888 1.8888 7.3374 7.3374 7.5922 7.5922 8.4154 8.4154 8.9583 8.9583 9.8475 9.8475 10.2361 10.2361 10.8380 10.8380 11.8702 11.8702 11.9553 11.9553 12.2113 12.2113 12.4342 12.4342 12.5367 12.5367 13.0765 13.0765 13.7080 13.7080 14.4838 14.4838 14.8641 14.8641 17.3730 17.3730 17.7977 17.7977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1450 ( 5715 PWs) bands (ev): -78.3481 -78.3481 -78.3415 -78.3415 -44.0630 -44.0630 -44.0427 -44.0427 -42.3672 -42.3672 -42.3180 -42.3180 -42.3057 -42.3057 -42.2975 -42.2975 0.0661 0.0661 1.6525 1.6525 6.9255 6.9255 7.7773 7.7773 8.7590 8.7590 9.1670 9.1670 9.7369 9.7369 10.2478 10.2478 11.0594 11.0594 11.7733 11.7733 11.9131 11.9131 12.1581 12.1581 12.3782 12.3782 12.7248 12.7248 12.9167 12.9167 13.5735 13.5735 14.1194 14.1194 15.2570 15.2570 17.6232 17.6232 18.1088 18.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2900 ( 5729 PWs) bands (ev): -78.3464 -78.3464 -78.3437 -78.3437 -44.0566 -44.0566 -44.0489 -44.0489 -42.3523 -42.3523 -42.3335 -42.3335 -42.3033 -42.3033 -42.3001 -42.3001 0.4905 0.4905 1.0898 1.0898 6.9409 6.9409 7.3755 7.3755 8.9905 8.9905 9.4101 9.4101 10.0913 10.0913 10.3234 10.3234 11.4193 11.4193 11.6526 11.6526 11.8888 11.8888 11.9990 11.9990 12.3813 12.3813 12.6009 12.6009 12.9615 12.9615 13.3327 13.3327 14.0835 14.0835 15.1278 15.1278 17.6362 17.6362 18.2217 18.2217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5710 PWs) bands (ev): -78.3486 -78.3486 -78.3408 -78.3408 -44.0656 -44.0656 -44.0405 -44.0405 -42.3729 -42.3729 -42.3120 -42.3120 -42.3070 -42.3070 -42.2968 -42.2968 0.6553 0.6553 1.5669 1.5669 6.5034 6.5034 8.2027 8.2027 8.6007 8.6007 8.8366 8.8366 9.4396 9.4396 9.7012 9.7012 10.8715 10.8715 11.8144 11.8144 11.9729 11.9729 12.1009 12.1009 12.3366 12.3366 12.4951 12.4951 12.5444 12.5444 13.2821 13.2821 14.2170 14.2170 14.9193 14.9193 16.9192 16.9192 17.5611 17.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1736 0.1736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1450 ( 5715 PWs) bands (ev): -78.3480 -78.3480 -78.3416 -78.3416 -44.0631 -44.0631 -44.0429 -44.0429 -42.3673 -42.3673 -42.3181 -42.3181 -42.3060 -42.3060 -42.2978 -42.2978 0.7568 0.7568 1.5109 1.5109 6.3515 6.3515 7.5337 7.5337 8.5018 8.5018 9.3329 9.3329 9.5068 9.5068 10.0514 10.0514 11.0231 11.0231 11.8135 11.8135 11.9272 11.9272 12.1621 12.1621 12.2735 12.2735 12.4114 12.4114 12.5956 12.5956 13.5496 13.5496 13.9431 13.9431 14.9271 14.9271 17.6123 17.6123 17.7774 17.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2900 ( 5702 PWs) bands (ev): -78.3456 -78.3456 -78.3436 -78.3436 -44.0567 -44.0567 -44.0488 -44.0488 -42.3523 -42.3523 -42.3334 -42.3334 -42.3034 -42.3034 -42.3003 -42.3003 1.0190 1.0190 1.3176 1.3176 6.2939 6.2939 6.7214 6.7214 8.7003 8.7003 9.1202 9.1202 10.0581 10.0581 10.2452 10.2452 11.4245 11.4245 11.7864 11.7864 11.9874 11.9874 12.0990 12.0990 12.1326 12.1326 12.2217 12.2217 12.8129 12.8129 13.2433 13.2433 14.4345 14.4345 15.4343 15.4343 17.2022 17.2022 18.0074 18.0074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7845 0.7845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5718 PWs) bands (ev): -78.3493 -78.3493 -78.3403 -78.3403 -44.0655 -44.0655 -44.0407 -44.0407 -42.3728 -42.3728 -42.3122 -42.3122 -42.3071 -42.3071 -42.2967 -42.2967 0.5688 0.5688 1.6957 1.6957 6.7336 6.7336 7.8171 7.8171 8.3499 8.3499 8.5957 8.5957 9.6494 9.6494 9.9159 9.9159 11.0241 11.0241 11.8406 11.8406 12.0721 12.0721 12.1330 12.1330 12.4340 12.4340 12.5283 12.5283 12.7089 12.7089 13.7288 13.7288 13.8564 13.8564 13.9049 13.9049 16.4410 16.4410 19.1035 19.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1450 ( 5716 PWs) bands (ev): -78.3484 -78.3484 -78.3413 -78.3413 -44.0631 -44.0631 -44.0430 -44.0430 -42.3673 -42.3673 -42.3181 -42.3181 -42.3061 -42.3061 -42.2977 -42.2977 0.6803 0.6803 1.6048 1.6048 6.8230 6.8230 7.1531 7.1531 8.1926 8.1926 9.1881 9.1881 9.6346 9.6346 9.9854 9.9854 11.1726 11.1726 11.8320 11.8320 11.9211 11.9211 12.2116 12.2116 12.3421 12.3421 12.5258 12.5258 12.5859 12.5859 13.2372 13.2372 13.9477 13.9477 14.8729 14.8729 17.3583 17.3583 19.2157 19.2157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8509 0.8509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2900 ( 5702 PWs) bands (ev): -78.3458 -78.3458 -78.3434 -78.3434 -44.0566 -44.0566 -44.0489 -44.0489 -42.3523 -42.3523 -42.3334 -42.3334 -42.3035 -42.3035 -42.3003 -42.3003 0.9759 0.9759 1.3369 1.3369 6.7635 6.7635 6.8554 6.8554 8.1111 8.1111 8.7264 8.7264 10.1226 10.1226 10.2265 10.2265 11.5058 11.5058 11.7214 11.7214 11.9860 11.9860 12.1330 12.1330 12.1864 12.1864 12.2459 12.2459 12.7101 12.7101 12.9299 12.9299 14.7313 14.7313 15.7028 15.7028 18.6392 18.6392 18.8498 18.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5712 PWs) bands (ev): -78.3488 -78.3488 -78.3406 -78.3406 -44.0656 -44.0656 -44.0406 -44.0406 -42.3729 -42.3729 -42.3121 -42.3121 -42.3071 -42.3071 -42.2969 -42.2969 1.0750 1.0750 1.4160 1.4160 6.2819 6.2819 7.8940 7.8940 8.2690 8.2690 9.0399 9.0399 9.2857 9.2857 9.8952 9.8952 11.0984 11.0984 11.8378 11.8378 11.9772 11.9772 12.1661 12.1661 12.4039 12.4039 12.4824 12.4824 12.5788 12.5788 13.3653 13.3653 13.5071 13.5071 13.8991 13.8991 16.2065 16.2065 19.1426 19.1426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1450 ( 5712 PWs) bands (ev): -78.3480 -78.3480 -78.3414 -78.3414 -44.0631 -44.0631 -44.0429 -44.0429 -42.3673 -42.3673 -42.3181 -42.3181 -42.3061 -42.3061 -42.2978 -42.2978 1.1350 1.1350 1.4178 1.4178 6.4108 6.4108 7.4538 7.4538 7.7250 7.7250 9.2362 9.2362 9.6083 9.6083 9.8626 9.8626 11.2182 11.2182 11.8479 11.8479 11.9522 11.9522 12.1782 12.1782 12.3568 12.3568 12.4106 12.4106 12.5511 12.5511 13.0524 13.0524 14.0003 14.0003 14.5517 14.5517 17.1031 17.1031 19.2986 19.2986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2900 ( 5695 PWs) bands (ev): -78.3453 -78.3453 -78.3435 -78.3435 -44.0568 -44.0568 -44.0488 -44.0488 -42.3523 -42.3523 -42.3334 -42.3334 -42.3035 -42.3035 -42.3004 -42.3004 1.2714 1.2714 1.3843 1.3843 6.5971 6.5971 6.8983 6.8983 7.6021 7.6021 8.3615 8.3615 10.0979 10.0979 10.1947 10.1947 11.5360 11.5360 11.8372 11.8372 11.8889 11.8889 12.0027 12.0027 12.2921 12.2921 12.3421 12.3421 12.5892 12.5892 12.7744 12.7744 15.1912 15.1912 15.6960 15.6960 18.5107 18.5107 19.3940 19.3941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.2609 ev ! total energy = -619.17271273 Ry Harris-Foulkes estimate = -619.17271273 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -422.11638142 Ry hartree contribution = 234.49974301 Ry xc contribution = -91.60638768 Ry ewald contribution = -339.94945673 Ry smearing contrib. (-TS) = -0.00022992 Ry convergence has been achieved in 9 iterations Writing output data file CoTe.save init_run : 1.20s CPU 1.49s WALL ( 1 calls) electrons : 35.38s CPU 36.44s WALL ( 1 calls) Called by init_run: wfcinit : 1.02s CPU 1.20s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 30.30s CPU 31.20s WALL ( 9 calls) sum_band : 4.58s CPU 4.63s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.49s CPU 0.50s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 570 calls) cegterg : 28.56s CPU 28.87s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.59s WALL ( 270 calls) addusdens : 0.16s CPU 0.16s WALL ( 9 calls) Called by *egterg: h_psi : 19.84s CPU 20.08s WALL ( 1016 calls) s_psi : 0.75s CPU 0.81s WALL ( 1016 calls) g_psi : 0.06s CPU 0.05s WALL ( 716 calls) cdiaghg : 5.72s CPU 5.86s WALL ( 986 calls) cegterg:over : 0.97s CPU 0.94s WALL ( 716 calls) cegterg:upda : 0.75s CPU 0.77s WALL ( 716 calls) cegterg:last : 0.32s CPU 0.30s WALL ( 270 calls) cdiaghg:chol : 0.30s CPU 0.35s WALL ( 986 calls) cdiaghg:inve : 0.20s CPU 0.21s WALL ( 986 calls) cdiaghg:para : 0.34s CPU 0.35s WALL ( 1972 calls) Called by h_psi: h_psi:vloc : 17.28s CPU 17.53s WALL ( 1016 calls) h_psi:vnl : 2.52s CPU 2.49s WALL ( 1016 calls) add_vuspsi : 1.30s CPU 1.30s WALL ( 1016 calls) General routines calbec : 1.60s CPU 1.55s WALL ( 1286 calls) fft : 0.04s CPU 0.04s WALL ( 186 calls) fftw : 19.48s CPU 19.80s WALL ( 192412 calls) Parallel routines fft_scatter : 6.23s CPU 6.36s WALL ( 192598 calls) PWSCF : 39.28s CPU 41.89s WALL This run was terminated on: 17:21: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=