Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:19:14 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 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 28 28 8 1092 1092 168 Max 29 29 9 1101 1101 173 Sum 1039 1039 301 39495 39495 6103 bravais-lattice index = 14 lattice parameter (alat) = 6.8586 a.u. unit-cell volume = 408.0579 (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)= 6.858572 celldm(2)= 1.000000 celldm(3)= 1.460462 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 1.460462 ) 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 0.684715 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Co 17.00 58.93320 Co( 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 ) ( -0.7302309 ) 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 ) ( 0.7302309 ) 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 ) ( -0.7302309 ) 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 ) ( -0.7302309 ) 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 ) ( 0.7302309 ) 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 ) ( 0.7302309 ) 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 ) ( 0.7302309 ) 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 ) ( -0.7302309 ) 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 ) ( 0.7302309 ) 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 ) ( 0.7302309 ) 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 ) ( -0.7302309 ) 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 ) ( -0.7302309 ) 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 0.1369430), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2738860), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1369430), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2738860), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1369430), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2738860), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1369430), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2738860), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1369430), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2738860), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1369430), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2738860), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1369430), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2738860), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1369430), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2738860), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1369430), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2738860), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1369430), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2738860), 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: 39495 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 292, 56) NL pseudopotentials 0.21 Mb ( 146, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1101) G-vector shells 0.00 Mb ( 440) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 292, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.16 Mb ( 96, 2, 56) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 45.99927, renormalised to 46.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 1.6 secs per-process dynamical memory: 23.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7.7 secs total energy = -603.67578160 Ry Harris-Foulkes estimate = -603.91304732 Ry estimated scf accuracy < 0.36659785 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.8 secs total energy = -603.73362809 Ry Harris-Foulkes estimate = -603.75807798 Ry estimated scf accuracy < 0.03940578 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14.4 secs total energy = -603.72357671 Ry Harris-Foulkes estimate = -603.76928616 Ry estimated scf accuracy < 0.15318931 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-05, avg # of iterations = 2.0 total cpu time spent up to now is 17.3 secs total energy = -603.74667575 Ry Harris-Foulkes estimate = -603.74886479 Ry estimated scf accuracy < 0.00833303 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 1.7 total cpu time spent up to now is 19.8 secs total energy = -603.74789263 Ry Harris-Foulkes estimate = -603.74794889 Ry estimated scf accuracy < 0.00020296 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 2.5 total cpu time spent up to now is 22.6 secs total energy = -603.74791689 Ry Harris-Foulkes estimate = -603.74792336 Ry estimated scf accuracy < 0.00002409 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-08, avg # of iterations = 1.7 total cpu time spent up to now is 25.2 secs total energy = -603.74792052 Ry Harris-Foulkes estimate = -603.74792072 Ry estimated scf accuracy < 0.00000075 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 27.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4901 PWs) bands (ev): -78.6232 -78.6232 -78.6168 -78.6168 -44.3389 -44.3389 -44.3081 -44.3081 -42.6585 -42.6585 -42.5904 -42.5904 -42.5607 -42.5607 -42.5501 -42.5501 -2.7486 -2.7486 -0.4119 -0.4119 5.7445 5.7445 8.4133 8.4133 8.5376 8.5376 10.3264 10.3264 11.0859 11.0859 11.0871 11.0871 11.3737 11.3737 11.4746 11.4746 11.5592 11.5592 11.9273 11.9273 12.3350 12.3350 12.3922 12.3922 13.0476 13.0476 13.5494 13.5494 15.2042 15.2042 15.2885 15.2885 16.2032 16.2032 17.2253 17.2253 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 0.5171 0.5171 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 0.1369 ( 4931 PWs) bands (ev): -78.6242 -78.6242 -78.6176 -78.6176 -44.3359 -44.3359 -44.3114 -44.3114 -42.6523 -42.6523 -42.5976 -42.5976 -42.5599 -42.5599 -42.5512 -42.5512 -2.5904 -2.5904 -0.7503 -0.7503 6.3365 6.3365 8.5563 8.5563 8.6793 8.6793 10.3061 10.3061 10.5153 10.5153 10.6182 10.6182 11.1798 11.1798 11.1929 11.1929 12.0169 12.0169 12.0400 12.0400 12.2400 12.2400 12.8040 12.8040 12.9517 12.9517 13.1389 13.1389 15.0513 15.0513 15.1461 15.1461 16.6861 16.6861 17.9677 17.9677 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 0.9992 0.9992 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2739 ( 4936 PWs) bands (ev): -78.6218 -78.6218 -78.6204 -78.6204 -44.3283 -44.3283 -44.3186 -44.3186 -42.6358 -42.6358 -42.6147 -42.6147 -42.5572 -42.5572 -42.5541 -42.5541 -2.1354 -2.1354 -1.4584 -1.4584 7.7647 7.7647 8.9789 8.9789 9.0964 9.0964 9.4108 9.4108 9.6767 9.6767 9.7618 9.7618 11.4300 11.4300 11.4377 11.4377 11.7228 11.7228 11.7677 11.7677 11.8297 11.8297 12.3680 12.3680 13.7713 13.7713 13.9207 13.9207 14.5734 14.5734 14.6946 14.6946 17.7201 17.7201 18.5492 18.5492 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 ( 4915 PWs) bands (ev): -78.6247 -78.6247 -78.6160 -78.6160 -44.3387 -44.3387 -44.3088 -44.3088 -42.6583 -42.6583 -42.5910 -42.5910 -42.5613 -42.5613 -42.5504 -42.5504 -2.5821 -2.5821 -0.3897 -0.3897 5.9636 5.9636 8.3057 8.3057 8.5230 8.5230 9.7953 9.7953 10.5509 10.5509 10.6082 10.6082 10.8785 10.8785 11.4951 11.4951 11.7630 11.7630 12.1205 12.1205 12.2992 12.2992 12.3667 12.3667 13.4842 13.4842 13.5948 13.5948 14.4011 14.4011 15.1018 15.1018 17.2888 17.2888 18.2735 18.2735 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 0.1369 ( 4936 PWs) bands (ev): -78.6243 -78.6243 -78.6175 -78.6175 -44.3360 -44.3360 -44.3116 -44.3116 -42.6523 -42.6523 -42.5977 -42.5977 -42.5604 -42.5604 -42.5515 -42.5515 -2.4297 -2.4297 -0.6957 -0.6957 6.4469 6.4469 8.4886 8.4886 8.6628 8.6628 9.5303 9.5303 10.2332 10.2332 10.2900 10.2900 11.0386 11.0386 11.3381 11.3381 11.9723 11.9723 12.0548 12.0548 12.5140 12.5140 12.8618 12.8618 12.9836 12.9836 13.1413 13.1413 14.3904 14.3904 14.9445 14.9445 17.6493 17.6493 18.6453 18.6453 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 0.9916 0.9916 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2739 ( 4924 PWs) bands (ev): -78.6219 -78.6219 -78.6196 -78.6196 -44.3282 -44.3282 -44.3189 -44.3189 -42.6358 -42.6358 -42.6148 -42.6148 -42.5576 -42.5576 -42.5542 -42.5542 -1.9937 -1.9937 -1.3523 -1.3523 7.5371 7.5371 8.6521 8.6521 8.9841 8.9841 9.1353 9.1353 9.6013 9.6013 9.8980 9.8980 11.3393 11.3393 11.4803 11.4803 11.7051 11.7051 11.7837 11.7837 12.2217 12.2217 12.4864 12.4864 13.3462 13.3462 13.7598 13.7598 14.0424 14.0424 14.4824 14.4824 18.4218 18.4218 18.8941 18.8941 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 ( 4933 PWs) bands (ev): -78.6251 -78.6251 -78.6162 -78.6162 -44.3392 -44.3392 -44.3094 -44.3094 -42.6586 -42.6586 -42.5914 -42.5914 -42.5624 -42.5624 -42.5512 -42.5512 -2.1173 -2.1173 -0.3610 -0.3610 6.5896 6.5896 7.6649 7.6649 8.4486 8.4486 8.5859 8.5859 9.9077 9.9077 10.0918 10.0918 10.4495 10.4495 11.6722 11.6722 11.8212 11.8212 12.2004 12.2004 12.2445 12.2445 12.3625 12.3625 13.2406 13.2406 13.4589 13.4589 14.2592 14.2592 15.0864 15.0864 17.7362 17.7362 19.2210 19.2212 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 0.1369 ( 4924 PWs) bands (ev): -78.6243 -78.6243 -78.6166 -78.6166 -44.3361 -44.3361 -44.3121 -44.3121 -42.6523 -42.6523 -42.5980 -42.5980 -42.5613 -42.5613 -42.5521 -42.5521 -1.9844 -1.9844 -0.5791 -0.5791 6.6442 6.6442 7.8910 7.8910 8.4388 8.4388 8.6948 8.6948 9.7561 9.7561 9.9551 9.9551 10.7239 10.7239 11.5787 11.5787 11.8621 11.8621 12.0734 12.0734 12.2682 12.2682 12.7675 12.7675 13.0532 13.0532 13.2236 13.2236 14.1503 14.1503 14.8100 14.8100 17.9184 17.9184 18.1821 18.1821 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 0.4139 0.4139 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 0.2739 ( 4941 PWs) bands (ev): -78.6223 -78.6223 -78.6195 -78.6195 -44.3286 -44.3286 -44.3194 -44.3194 -42.6359 -42.6359 -42.6151 -42.6151 -42.5586 -42.5586 -42.5551 -42.5551 -1.6108 -1.6108 -1.0829 -1.0829 6.9470 6.9470 7.4778 7.4778 8.9547 8.9547 9.2418 9.2418 9.3828 9.3828 9.8140 9.8140 11.1433 11.1433 11.5608 11.5608 11.6528 11.6528 11.8536 11.8536 12.4983 12.4983 12.6845 12.6845 13.0157 13.0157 13.4550 13.4550 13.5620 13.5620 14.1794 14.1794 17.9566 17.9566 18.1992 18.1992 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 0.9179 0.9179 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 ( 4939 PWs) bands (ev): -78.6253 -78.6253 -78.6160 -78.6160 -44.3395 -44.3395 -44.3100 -44.3100 -42.6587 -42.6587 -42.5917 -42.5917 -42.5634 -42.5634 -42.5520 -42.5520 -1.4790 -1.4790 -0.4350 -0.4350 6.3902 6.3902 7.5172 7.5172 8.0413 8.0413 8.6687 8.6687 9.3071 9.3071 9.5014 9.5014 10.3349 10.3349 11.8364 11.8364 11.8539 11.8539 12.0267 12.0267 12.1632 12.1632 12.3738 12.3738 12.7271 12.7271 12.9229 12.9229 14.4456 14.4456 15.2804 15.2804 17.6230 17.6230 18.4520 18.4521 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1369 ( 4937 PWs) bands (ev): -78.6245 -78.6245 -78.6167 -78.6167 -44.3364 -44.3364 -44.3127 -44.3127 -42.6524 -42.6524 -42.5983 -42.5983 -42.5623 -42.5623 -42.5531 -42.5531 -1.3848 -1.3848 -0.5381 -0.5381 6.2288 6.2288 7.1570 7.1570 8.5112 8.5112 8.7470 8.7470 9.3601 9.3601 9.5162 9.5162 10.5589 10.5589 11.7678 11.7678 11.8449 11.8449 12.0742 12.0742 12.1482 12.1482 12.5317 12.5317 12.5937 12.5937 13.0559 13.0559 14.5059 14.5059 14.7904 14.7904 16.9512 16.9512 18.0161 18.0161 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 0.3665 0.3665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2739 ( 4937 PWs) bands (ev): -78.6219 -78.6219 -78.6193 -78.6193 -44.3289 -44.3289 -44.3198 -44.3198 -42.6360 -42.6360 -42.6153 -42.6153 -42.5594 -42.5594 -42.5560 -42.5560 -1.1318 -1.1318 -0.8072 -0.8072 6.2072 6.2072 6.5679 6.5679 8.9080 8.9080 9.1343 9.1343 9.2887 9.2887 9.6162 9.6162 11.0567 11.0567 11.5666 11.5666 11.8672 11.8672 11.9959 11.9959 12.1869 12.1869 12.3678 12.3678 13.0818 13.0818 13.3722 13.3722 13.8753 13.8753 14.1175 14.1175 16.9396 16.9396 17.7808 17.7808 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 0.0797 0.0797 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 ( 4954 PWs) bands (ev): -78.6255 -78.6255 -78.6164 -78.6164 -44.3397 -44.3397 -44.3102 -44.3102 -42.6588 -42.6588 -42.5918 -42.5918 -42.5639 -42.5639 -42.5525 -42.5525 -1.0201 -1.0201 -0.6319 -0.6319 5.8435 5.8435 7.9187 7.9187 8.4597 8.4597 8.5688 8.5688 8.7318 8.7318 9.3135 9.3135 10.2603 10.2603 11.7893 11.7893 11.9007 11.9007 11.9505 11.9505 12.0787 12.0787 12.3832 12.3832 12.4428 12.4428 12.8148 12.8148 14.4307 14.4307 15.3834 15.3834 17.6482 17.6482 17.9749 17.9749 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 0.1369 ( 4940 PWs) bands (ev): -78.6245 -78.6245 -78.6168 -78.6168 -44.3366 -44.3366 -44.3129 -44.3129 -42.6525 -42.6525 -42.5983 -42.5983 -42.5628 -42.5628 -42.5534 -42.5534 -0.9721 -0.9721 -0.6543 -0.6543 5.7749 5.7749 7.1024 7.1024 8.6928 8.6928 8.7612 8.7612 9.2082 9.2082 9.3012 9.3012 10.5061 10.5061 11.8303 11.8303 11.9521 11.9521 12.0037 12.0037 12.0464 12.0464 12.3729 12.3729 12.4559 12.4559 13.0100 13.0100 14.5219 14.5219 14.7732 14.7732 16.6612 16.6612 18.0129 18.0129 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 0.9444 0.9444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2739 ( 4930 PWs) bands (ev): -78.6221 -78.6221 -78.6187 -78.6187 -44.3289 -44.3289 -44.3200 -44.3200 -42.6360 -42.6360 -42.6155 -42.6155 -42.5598 -42.5598 -42.5562 -42.5562 -0.8544 -0.8544 -0.7307 -0.7307 5.8213 5.8213 6.2603 6.2603 8.8907 8.8907 9.0404 9.0404 9.2395 9.2395 9.5301 9.5301 11.0777 11.0777 11.6472 11.6472 11.9792 11.9792 12.0561 12.0561 12.0821 12.0821 12.2207 12.2207 12.8881 12.8881 13.6025 13.6025 13.7373 13.7373 14.3915 14.3915 16.4991 16.4991 17.6696 17.6696 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 ( 4922 PWs) bands (ev): -78.6247 -78.6247 -78.6162 -78.6162 -44.3391 -44.3391 -44.3091 -44.3091 -42.6585 -42.6585 -42.5912 -42.5912 -42.5620 -42.5620 -42.5509 -42.5509 -2.2660 -2.2660 -0.3626 -0.3626 6.3864 6.3864 8.0811 8.0811 8.4860 8.4860 8.6872 8.6872 9.8149 9.8149 10.2862 10.2862 10.6236 10.6236 11.6261 11.6261 11.8631 11.8631 12.2475 12.2475 12.2773 12.2773 12.3591 12.3591 13.3638 13.3638 14.0275 14.0275 14.1465 14.1465 14.4088 14.4088 18.5244 18.5244 19.2417 19.2417 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 0.1369 ( 4929 PWs) bands (ev): -78.6239 -78.6239 -78.6174 -78.6174 -44.3362 -44.3362 -44.3119 -44.3119 -42.6524 -42.6524 -42.5978 -42.5978 -42.5610 -42.5610 -42.5521 -42.5521 -2.1263 -2.1263 -0.6088 -0.6088 6.6188 6.6188 8.4015 8.4015 8.4461 8.4461 8.6158 8.6158 9.6978 9.6978 10.0551 10.0551 10.9815 10.9815 11.4208 11.4208 11.9239 11.9239 12.0583 12.0583 12.2993 12.2993 12.8165 12.8165 13.1732 13.1732 13.4561 13.4561 13.9172 13.9172 14.6352 14.6352 18.7560 18.7560 18.9907 18.9907 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 0.0001 0.0001 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 0.2739 ( 4935 PWs) bands (ev): -78.6222 -78.6222 -78.6195 -78.6195 -44.3285 -44.3285 -44.3192 -44.3192 -42.6359 -42.6359 -42.6150 -42.6150 -42.5583 -42.5583 -42.5548 -42.5548 -1.7308 -1.7308 -1.1637 -1.1637 7.1614 7.1614 7.8331 7.8331 8.8984 8.8984 9.2440 9.2440 9.3490 9.3490 9.8642 9.8642 11.3477 11.3477 11.4162 11.4162 11.6835 11.6835 11.8001 11.8001 12.6184 12.6184 12.6740 12.6740 12.8482 12.8482 13.3411 13.3411 13.7320 13.7320 14.3127 14.3127 18.8475 18.8475 19.0111 19.0111 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 0.3608-0.0000 ( 4939 PWs) bands (ev): -78.6253 -78.6253 -78.6162 -78.6162 -44.3394 -44.3394 -44.3098 -44.3098 -42.6587 -42.6587 -42.5916 -42.5916 -42.5631 -42.5631 -42.5518 -42.5518 -1.7105 -1.7105 -0.3737 -0.3737 7.0495 7.0495 7.1828 7.1828 7.9290 7.9290 8.4204 8.4204 9.2995 9.2995 9.6213 9.6213 10.6757 10.6757 11.8343 11.8343 11.8931 11.8931 12.1586 12.1586 12.2186 12.2186 12.3521 12.3521 13.0158 13.0158 13.3551 13.3551 14.2781 14.2781 14.3876 14.3876 18.2731 18.2731 18.6741 18.6741 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 0.9172 0.9172 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 0.1369 ( 4922 PWs) bands (ev): -78.6243 -78.6243 -78.6164 -78.6164 -44.3362 -44.3362 -44.3125 -44.3125 -42.6523 -42.6523 -42.5982 -42.5982 -42.5620 -42.5620 -42.5527 -42.5527 -1.5995 -1.5995 -0.5208 -0.5208 6.6827 6.6827 7.2446 7.2446 8.3265 8.3265 8.6053 8.6053 9.2098 9.2098 9.6382 9.6382 10.8758 10.8758 11.6375 11.6375 11.9020 11.9020 12.0762 12.0762 12.1726 12.1726 12.6118 12.6118 12.8486 12.8486 13.3194 13.3194 13.8639 13.8639 14.7065 14.7065 18.1162 18.1162 18.7659 18.7660 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 0.2739 ( 4922 PWs) bands (ev): -78.6216 -78.6216 -78.6191 -78.6191 -44.3288 -44.3288 -44.3195 -44.3195 -42.6360 -42.6360 -42.6152 -42.6152 -42.5591 -42.5591 -42.5556 -42.5556 -1.2944 -1.2944 -0.8841 -0.8841 6.6218 6.6218 6.9059 6.9059 8.6298 8.6298 8.9581 8.9581 9.3729 9.3729 9.6608 9.6608 11.2352 11.2352 11.5001 11.5001 11.7869 11.7869 11.9179 11.9179 12.2725 12.2725 12.5132 12.5132 12.8185 12.8185 13.1514 13.1514 13.7799 13.7799 14.4979 14.4979 18.0417 18.0417 18.6324 18.6324 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 = 0.1250 0.5052-0.0000 ( 4934 PWs) bands (ev): -78.6255 -78.6255 -78.6155 -78.6155 -44.3395 -44.3395 -44.3102 -44.3102 -42.6587 -42.6587 -42.5919 -42.5919 -42.5638 -42.5638 -42.5522 -42.5522 -1.1124 -1.1124 -0.5283 -0.5283 6.0620 6.0620 7.7691 7.7691 8.1182 8.1182 8.4446 8.4446 8.9102 8.9102 9.0257 9.0257 10.7289 10.7289 11.8323 11.8323 11.9591 11.9591 12.0158 12.0158 12.1482 12.1482 12.3748 12.3748 12.5045 12.5045 13.0000 13.0000 14.1861 14.1861 14.4762 14.4762 17.6428 17.6428 18.5488 18.5488 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 0.9724 0.9724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1369 ( 4934 PWs) bands (ev): -78.6245 -78.6245 -78.6165 -78.6165 -44.3365 -44.3365 -44.3129 -44.3129 -42.6525 -42.6525 -42.5984 -42.5984 -42.5627 -42.5627 -42.5533 -42.5533 -1.0501 -1.0501 -0.5741 -0.5741 6.0148 6.0148 7.1242 7.1242 8.2394 8.2394 8.7685 8.7685 8.9146 8.9146 9.3347 9.3347 10.8628 10.8628 11.7676 11.7676 11.9121 11.9121 12.0714 12.0714 12.1434 12.1434 12.4009 12.4009 12.4452 12.4452 13.2709 13.2709 13.8149 13.8149 14.6311 14.6311 17.6724 17.6725 18.6083 18.6083 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 0.2739 ( 4939 PWs) bands (ev): -78.6221 -78.6221 -78.6191 -78.6191 -44.3290 -44.3290 -44.3200 -44.3200 -42.6361 -42.6361 -42.6154 -42.6154 -42.5598 -42.5598 -42.5563 -42.5563 -0.8911 -0.8911 -0.7071 -0.7071 6.0620 6.0620 6.4365 6.4365 8.4030 8.4030 8.6584 8.6584 9.3630 9.3630 9.5067 9.5067 11.2254 11.2254 11.6267 11.6267 11.9469 11.9469 12.0298 12.0298 12.0947 12.0947 12.1967 12.1967 12.6998 12.6998 13.1558 13.1558 14.0291 14.0291 14.8325 14.8325 17.2683 17.2683 18.2796 18.2796 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4938 PWs) bands (ev): -78.6259 -78.6259 -78.6153 -78.6153 -44.3394 -44.3394 -44.3104 -44.3104 -42.6586 -42.6586 -42.5919 -42.5919 -42.5639 -42.5639 -42.5521 -42.5521 -1.1794 -1.1794 -0.4500 -0.4500 6.4234 6.4234 7.4567 7.4567 7.8958 7.8958 8.0192 8.0192 9.0926 9.0926 9.2060 9.2060 10.9166 10.9166 11.8485 11.8485 12.0196 12.0196 12.0611 12.0611 12.2177 12.2177 12.3647 12.3647 12.7114 12.7114 13.4984 13.4984 13.5502 13.5502 13.8065 13.8065 17.1467 17.1467 19.9301 19.9301 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 0.1369 ( 4923 PWs) bands (ev): -78.6240 -78.6240 -78.6165 -78.6165 -44.3366 -44.3366 -44.3127 -44.3127 -42.6525 -42.6525 -42.5983 -42.5983 -42.5626 -42.5626 -42.5533 -42.5533 -1.1075 -1.1075 -0.5147 -0.5147 6.4794 6.4794 6.9203 6.9203 7.7882 7.7882 8.5948 8.5948 9.0232 9.0232 9.3032 9.3032 11.0640 11.0640 11.7231 11.7231 11.9090 11.9090 12.1084 12.1084 12.1980 12.1980 12.4452 12.4452 12.5147 12.5147 13.1502 13.1502 13.6762 13.6762 14.4862 14.4862 17.8512 17.8512 19.7397 19.7397 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2739 ( 4918 PWs) bands (ev): -78.6214 -78.6214 -78.6188 -78.6188 -44.3290 -44.3290 -44.3198 -44.3198 -42.6361 -42.6361 -42.6153 -42.6153 -42.5597 -42.5597 -42.5562 -42.5562 -0.9197 -0.9197 -0.6915 -0.6915 6.5060 6.5060 6.5567 6.5567 7.8511 7.8511 8.3295 8.3295 9.3897 9.3897 9.4796 9.4796 11.3827 11.3827 11.5635 11.5635 11.9330 11.9330 12.0327 12.0327 12.1061 12.1061 12.1722 12.1722 12.6112 12.6112 12.8534 12.8534 14.2978 14.2978 14.9916 14.9916 18.6438 18.6438 18.9308 18.9308 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 ( 4908 PWs) bands (ev): -78.6251 -78.6251 -78.6147 -78.6147 -44.3394 -44.3394 -44.3102 -44.3102 -42.6586 -42.6586 -42.5918 -42.5918 -42.5640 -42.5640 -42.5523 -42.5523 -0.8121 -0.8121 -0.6032 -0.6032 6.0504 6.0504 7.4779 7.4779 7.6141 7.6141 8.5989 8.5989 8.7726 8.7726 9.1479 9.1479 11.0239 11.0239 11.7937 11.7937 11.9352 11.9352 12.1508 12.1508 12.2536 12.2536 12.3220 12.3220 12.5682 12.5682 13.2501 13.2501 13.4307 13.4307 13.5871 13.5871 16.8143 16.8143 20.0764 20.0764 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 0.5774 0.1369 ( 4924 PWs) bands (ev): -78.6243 -78.6243 -78.6162 -78.6162 -44.3366 -44.3366 -44.3129 -44.3129 -42.6525 -42.6525 -42.5984 -42.5984 -42.5630 -42.5630 -42.5535 -42.5535 -0.7818 -0.7818 -0.6114 -0.6114 6.1713 6.1713 7.1550 7.1550 7.3384 7.3384 8.6819 8.6819 8.9707 8.9707 9.1599 9.1599 11.1411 11.1411 11.7876 11.7876 11.8775 11.8775 12.1388 12.1388 12.2153 12.2153 12.2714 12.2714 12.4922 12.4922 13.0277 13.0277 13.7057 13.7057 14.2387 14.2387 17.5388 17.5388 20.1318 20.1318 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 0.8218 0.8218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2739 ( 4920 PWs) bands (ev): -78.6220 -78.6220 -78.6183 -78.6183 -44.3289 -44.3289 -44.3201 -44.3201 -42.6360 -42.6360 -42.6155 -42.6155 -42.5600 -42.5600 -42.5563 -42.5563 -0.7118 -0.7118 -0.6456 -0.6456 6.3945 6.3945 6.6772 6.6772 7.3651 7.3651 7.9827 7.9827 9.3572 9.3572 9.4127 9.4127 11.4360 11.4360 11.7088 11.7088 11.7888 11.7888 11.9627 11.9627 12.1759 12.1759 12.2814 12.2814 12.5029 12.5029 12.7279 12.7279 14.6696 14.6696 15.0519 15.0519 18.4576 18.4576 19.2982 19.2982 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 13.0485 ev ! total energy = -603.74792065 Ry Harris-Foulkes estimate = -603.74792065 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -392.36382630 Ry hartree contribution = 218.99528970 Ry xc contribution = -71.11196682 Ry ewald contribution = -359.26719037 Ry smearing contrib. (-TS) = -0.00022686 Ry convergence has been achieved in 8 iterations Writing output data file CoSe.save init_run : 0.89s CPU 1.03s WALL ( 1 calls) electrons : 25.10s CPU 26.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.79s CPU 0.86s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 21.88s CPU 22.95s WALL ( 9 calls) sum_band : 3.02s CPU 3.09s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.18s CPU 0.19s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 570 calls) cegterg : 20.91s CPU 21.22s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.06s WALL ( 270 calls) addusdens : 0.02s CPU 0.02s WALL ( 9 calls) Called by *egterg: h_psi : 14.44s CPU 14.73s WALL ( 887 calls) s_psi : 0.40s CPU 0.36s WALL ( 887 calls) g_psi : 0.04s CPU 0.04s WALL ( 587 calls) cdiaghg : 4.39s CPU 4.46s WALL ( 827 calls) cegterg:over : 0.76s CPU 0.73s WALL ( 587 calls) cegterg:upda : 0.50s CPU 0.54s WALL ( 587 calls) cegterg:last : 0.21s CPU 0.25s WALL ( 270 calls) cdiaghg:chol : 0.20s CPU 0.26s WALL ( 827 calls) cdiaghg:inve : 0.13s CPU 0.15s WALL ( 827 calls) cdiaghg:para : 0.27s CPU 0.26s WALL ( 1654 calls) Called by h_psi: h_psi:vloc : 12.93s CPU 13.13s WALL ( 887 calls) h_psi:vnl : 1.47s CPU 1.54s WALL ( 887 calls) add_vuspsi : 0.72s CPU 0.73s WALL ( 887 calls) General routines calbec : 0.96s CPU 1.05s WALL ( 1157 calls) fft : 0.03s CPU 0.04s WALL ( 173 calls) fftw : 14.65s CPU 14.93s WALL ( 181812 calls) Parallel routines fft_scatter : 5.55s CPU 5.76s WALL ( 181985 calls) PWSCF : 28.11s CPU 33.43s WALL This run was terminated on: 17:19:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=