Program PWSCF v.5.1.1 starts on 31Jul2015 at 5:43:34 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 12 3 549 326 51 Max 18 13 4 558 341 58 Sum 847 595 187 26645 15969 2631 bravais-lattice index = 14 lattice parameter (alat) = 7.2698 a.u. unit-cell volume = 434.7909 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.269776 celldm(2)= 1.000000 celldm(3)= 1.306733 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 1.306733 ) 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 0.765268 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Ge 4.00 72.64000 Ge( 1.00) Ni 10.00 58.69340 Ni( 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 ) ( -0.6533663 ) 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 ) ( 0.6533663 ) 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 ) ( -0.6533663 ) 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 ) ( -0.6533663 ) 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 ) ( 0.6533663 ) 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 ) ( 0.6533663 ) 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 ) ( 0.6533663 ) 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 ) ( -0.6533663 ) 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 ) ( 0.6533663 ) 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 ) ( 0.6533663 ) 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 ) ( -0.6533663 ) 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 ) ( -0.6533663 ) 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 C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 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 0.1530535), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.3061070), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1530535), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.3061070), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1530535), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.3061070), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1530535), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.3061070), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1530535), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.3061070), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1530535), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.3061070), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1530535), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.3061070), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1530535), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.3061070), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1530535), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.3061070), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1530535), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.3061070), 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: 26645 G-vectors FFT dimensions: ( 36, 36, 48) Smooth grid: 15969 G-vectors FFT dimensions: ( 30, 30, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 86, 58) NL pseudopotentials 0.11 Mb ( 43, 164) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 551) G-vector shells 0.00 Mb ( 274) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 86, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 47.99759, renormalised to 48.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 53.5 secs per-process dynamical memory: 30.4 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 63.0 secs total energy = -425.63575643 Ry Harris-Foulkes estimate = -425.98086752 Ry estimated scf accuracy < 0.73445482 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 2.4 total cpu time spent up to now is 70.1 secs total energy = -425.83079309 Ry Harris-Foulkes estimate = -425.94948721 Ry estimated scf accuracy < 0.41697832 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.69E-04, avg # of iterations = 2.0 total cpu time spent up to now is 75.4 secs total energy = -425.87316337 Ry Harris-Foulkes estimate = -425.88187985 Ry estimated scf accuracy < 0.02115693 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-05, avg # of iterations = 3.5 total cpu time spent up to now is 83.7 secs total energy = -425.87564439 Ry Harris-Foulkes estimate = -425.88827159 Ry estimated scf accuracy < 0.08899036 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-05, avg # of iterations = 2.0 total cpu time spent up to now is 89.0 secs total energy = -425.88020955 Ry Harris-Foulkes estimate = -425.88176904 Ry estimated scf accuracy < 0.00466547 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.72E-06, avg # of iterations = 2.2 total cpu time spent up to now is 94.7 secs total energy = -425.88104921 Ry Harris-Foulkes estimate = -425.88115644 Ry estimated scf accuracy < 0.00043066 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.97E-07, avg # of iterations = 3.4 total cpu time spent up to now is 101.7 secs total energy = -425.88113070 Ry Harris-Foulkes estimate = -425.88115049 Ry estimated scf accuracy < 0.00010787 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 1.2 total cpu time spent up to now is 106.5 secs total energy = -425.88114039 Ry Harris-Foulkes estimate = -425.88114589 Ry estimated scf accuracy < 0.00002656 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 1.2 total cpu time spent up to now is 111.1 secs total energy = -425.88114321 Ry Harris-Foulkes estimate = -425.88114333 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.69E-10, avg # of iterations = 4.1 total cpu time spent up to now is 121.5 secs total energy = -425.88114356 Ry Harris-Foulkes estimate = -425.88114358 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 1.0 total cpu time spent up to now is 126.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1993 PWs) bands (ev): 1.2250 1.2250 5.4009 5.4009 7.9267 7.9267 9.5604 9.5604 9.5725 9.5725 10.7257 10.7257 10.7682 10.7682 11.0355 11.0355 11.1344 11.1344 11.1525 11.1525 11.6446 11.6446 11.6711 11.6711 12.7633 12.7633 12.8687 12.8687 13.1136 13.1136 13.4726 13.4726 13.4963 13.4963 13.5558 13.5558 13.6207 13.6207 13.7083 13.7083 14.2768 14.2768 14.3105 14.3105 14.9667 14.9667 17.6270 17.6270 17.9938 17.9938 18.0008 18.0008 18.0958 18.0958 18.1529 18.1529 18.3362 18.3362 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 0.0815 0.0815 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 0.1531 ( 1999 PWs) bands (ev): 1.4598 1.4598 4.5518 4.5518 8.7174 8.7174 9.6192 9.6192 9.6298 9.6298 10.4618 10.4618 10.4822 10.4822 11.0434 11.0434 11.3273 11.3273 11.3544 11.3544 11.6254 11.6254 11.6456 11.6456 12.9360 12.9360 13.0084 13.0084 13.0166 13.0166 13.4835 13.4835 13.4943 13.4943 13.5564 13.5564 13.6015 13.6015 13.7352 13.7352 14.1651 14.1651 14.1831 14.1831 15.2614 15.2614 17.6726 17.6726 17.7466 17.7466 18.0684 18.0684 18.0730 18.0730 18.3804 18.3804 18.4124 18.4124 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 0.0000 0.0000 k = 0.0000 0.0000 0.3061 ( 2018 PWs) bands (ev): 2.1485 2.1485 3.2339 3.2339 9.7958 9.7958 9.8043 9.8043 9.8906 9.8906 10.0933 10.0933 10.0971 10.0971 10.7533 10.7533 11.5097 11.5097 11.5335 11.5335 11.5876 11.5876 11.6047 11.6047 12.9964 12.9964 13.3025 13.3025 13.3372 13.3372 13.4061 13.4061 13.4782 13.4782 13.5162 13.5162 13.5977 13.5977 13.6147 13.6147 13.8438 13.8438 13.8704 13.8704 16.2041 16.2041 16.9373 16.9373 18.2777 18.2777 18.3204 18.3204 18.5046 18.5046 18.6061 18.6061 18.6910 18.6910 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 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2011 PWs) bands (ev): 1.4307 1.4307 5.4433 5.4433 8.0877 8.0877 9.4970 9.4970 9.6770 9.6770 10.2363 10.2363 10.8192 10.8192 11.0960 11.0960 11.1989 11.1989 11.3722 11.3722 11.4753 11.4753 11.6574 11.6574 12.7288 12.7288 12.8413 12.8413 13.0503 13.0503 13.4122 13.4122 13.4587 13.4587 13.4979 13.4979 13.5116 13.5116 13.7485 13.7485 14.2028 14.2028 14.2712 14.2712 14.9033 14.9033 15.9796 15.9796 16.4210 16.4210 17.6222 17.6222 18.2055 18.2055 18.7966 18.7966 19.0172 19.0172 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 0.9039 0.9039 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 0.1531 ( 2012 PWs) bands (ev): 1.6632 1.6632 4.6745 4.6745 8.6149 8.6149 9.7091 9.7091 9.7336 9.7336 10.1279 10.1279 10.5489 10.5489 10.9484 10.9484 11.3944 11.3944 11.5163 11.5163 11.5551 11.5551 11.6424 11.6424 12.8301 12.8301 12.9128 12.9128 12.9683 12.9683 13.4118 13.4118 13.4713 13.4713 13.4906 13.4906 13.5179 13.5179 13.7854 13.7854 14.0742 14.0742 14.1547 14.1547 15.2360 15.2360 16.1279 16.1279 16.6205 16.6205 17.1456 17.1456 18.0170 18.0170 18.7186 18.7186 19.2010 19.2010 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 0.0000 0.0000 k = 0.0000 0.1443 0.3061 ( 2003 PWs) bands (ev): 2.3436 2.3436 3.4087 3.4087 9.2805 9.2805 9.7807 9.7807 9.8990 9.8990 10.1819 10.1819 10.2354 10.2354 10.7156 10.7156 11.5621 11.5621 11.6050 11.6050 11.6228 11.6228 11.6405 11.6405 12.9634 12.9634 13.0846 13.0846 13.1895 13.1895 13.3542 13.3542 13.3723 13.3723 13.4421 13.4421 13.5960 13.5960 13.6367 13.6367 13.7848 13.7848 13.8764 13.8764 16.0592 16.0592 16.5028 16.5028 16.8912 16.8912 17.1734 17.1734 17.9521 17.9521 18.0561 18.0561 18.8710 18.8710 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2013 PWs) bands (ev): 2.0302 2.0302 5.4762 5.4762 8.5475 8.5475 8.8948 8.8948 9.7665 9.7665 9.9944 9.9944 10.9436 10.9436 11.0219 11.0219 11.2516 11.2516 11.3705 11.3705 11.6406 11.6406 11.7473 11.7473 12.5986 12.5986 12.8020 12.8020 12.8310 12.8310 13.0897 13.0897 13.3441 13.3441 13.3835 13.3835 13.4639 13.4639 13.6770 13.6770 14.0242 14.0242 14.2272 14.2272 14.4784 14.4784 14.7408 14.7408 14.9942 14.9942 16.8587 16.8587 17.7535 17.7535 18.4969 18.4969 18.8786 18.8786 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 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1531 ( 2014 PWs) bands (ev): 2.2547 2.2547 4.9635 4.9635 8.2619 8.2619 9.2789 9.2789 10.0310 10.0310 10.0491 10.0491 10.7394 10.7394 10.7618 10.7618 11.3453 11.3453 11.5563 11.5563 11.6457 11.6457 11.8944 11.8944 12.6363 12.6363 12.7148 12.7148 12.8297 12.8297 13.0789 13.0789 13.2360 13.2360 13.4429 13.4429 13.4701 13.4701 13.7177 13.7177 13.8932 13.8932 14.0571 14.0571 14.6563 14.6563 15.0464 15.0464 15.3165 15.3165 16.3163 16.3163 18.0259 18.0259 18.2605 18.2605 19.0719 19.0719 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3061 ( 1998 PWs) bands (ev): 2.9061 2.9061 3.8963 3.8963 8.5029 8.5029 9.0206 9.0206 10.1757 10.1757 10.4221 10.4221 10.4500 10.4500 10.6113 10.6113 11.5802 11.5802 11.6704 11.6704 11.6883 11.6883 11.8600 11.8600 12.7097 12.7097 12.8689 12.8689 12.9217 12.9217 13.0269 13.0269 13.0797 13.0797 13.3216 13.3216 13.5272 13.5272 13.6358 13.6358 13.6925 13.6925 13.7769 13.7769 14.9701 14.9701 15.2669 15.2669 16.0703 16.0703 16.8799 16.8799 17.1156 17.1156 17.9253 17.9253 18.9487 18.9487 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 0.0647 0.0647 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 0.4330-0.0000 ( 1993 PWs) bands (ev): 2.9492 2.9492 5.1891 5.1891 7.8950 7.8950 9.2233 9.2233 9.9254 9.9254 10.4709 10.4709 10.6189 10.6189 11.0948 11.0948 11.2311 11.2311 11.5939 11.5939 11.6104 11.6104 12.0555 12.0555 12.4022 12.4022 12.4582 12.4582 12.7138 12.7138 12.7421 12.7421 13.1299 13.1299 13.3371 13.3371 13.3829 13.3829 13.4124 13.4124 13.7823 13.7823 13.9118 13.9118 13.9368 13.9368 14.2220 14.2220 14.4830 14.4830 16.0552 16.0552 17.0963 17.0963 18.3915 18.3915 18.7216 18.7216 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 2005 PWs) bands (ev): 3.1551 3.1551 5.0715 5.0715 7.5878 7.5878 8.8133 8.8133 10.2455 10.2455 10.4883 10.4883 10.5515 10.5515 11.0109 11.0109 11.2331 11.2331 11.5889 11.5889 11.8153 11.8153 12.2053 12.2053 12.2932 12.2932 12.4818 12.4818 12.6731 12.6731 12.6924 12.6924 12.9736 12.9736 13.3478 13.3478 13.4037 13.4037 13.5217 13.5217 13.6919 13.6919 13.7726 13.7726 14.0615 14.0615 14.4756 14.4756 14.6396 14.6396 16.2397 16.2397 17.8300 17.8300 17.9479 17.9479 18.7441 18.7441 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3061 ( 1997 PWs) bands (ev): 3.7342 3.7342 4.5173 4.5173 7.5463 7.5463 8.1349 8.1349 10.3063 10.3063 10.5619 10.5619 10.6466 10.6466 10.7354 10.7354 11.4821 11.4821 11.6987 11.6987 11.8510 11.8510 11.9051 11.9051 12.5022 12.5022 12.5941 12.5941 12.6385 12.6385 12.7365 12.7365 12.9489 12.9489 13.2653 13.2653 13.3423 13.3423 13.4797 13.4797 13.6148 13.6148 13.6855 13.6855 14.2025 14.2025 14.3811 14.3811 15.4874 15.4874 16.6419 16.6419 17.3048 17.3048 18.0449 18.0449 19.2294 19.2294 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1980 PWs) bands (ev): 3.7449 3.7449 4.6041 4.6041 7.5153 7.5153 9.7972 9.7972 10.2026 10.2026 10.3741 10.3741 10.6404 10.6404 10.9506 10.9506 11.0300 11.0300 11.6449 11.6449 11.7622 11.7622 12.2317 12.2317 12.2728 12.2728 12.3344 12.3344 12.5942 12.5942 12.6104 12.6104 13.0021 13.0021 13.2004 13.2004 13.3309 13.3309 13.4157 13.4157 13.5112 13.5112 13.6848 13.6848 13.8313 13.8313 14.2207 14.2207 14.3155 14.3155 15.7605 15.7605 16.8236 16.8236 18.3666 18.3666 18.6666 18.6666 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 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 0.1531 ( 1978 PWs) bands (ev): 3.9165 3.9165 4.7015 4.7015 7.2797 7.2797 8.7870 8.7870 9.9925 9.9925 10.8408 10.8408 10.8958 10.8958 10.9779 10.9779 11.0444 11.0444 11.5414 11.5414 12.0434 12.0434 12.0861 12.0861 12.2459 12.2459 12.3719 12.3719 12.5138 12.5138 12.6145 12.6145 12.9297 12.9297 13.2529 13.2529 13.3438 13.3438 13.3967 13.3967 13.5628 13.5628 13.6336 13.6336 13.9438 13.9438 14.1916 14.1916 14.5218 14.5218 16.4400 16.4400 17.5182 17.5182 17.8422 17.8422 18.5753 18.5753 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 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 0.3061 ( 1992 PWs) bands (ev): 4.3576 4.3576 4.7437 4.7437 7.0437 7.0437 7.6211 7.6211 10.1835 10.1835 10.6583 10.6583 10.8315 10.8315 10.8677 10.8677 11.4623 11.4623 11.6711 11.6711 11.8008 11.8008 11.9595 11.9595 12.3971 12.3971 12.4677 12.4677 12.5307 12.5307 12.5998 12.5998 13.0518 13.0518 13.2456 13.2456 13.2736 13.2736 13.3440 13.3440 13.6247 13.6247 13.6360 13.6360 13.9758 13.9758 13.9976 13.9976 15.3354 15.3354 16.5034 16.5034 17.5290 17.5290 18.0989 18.0989 19.8087 19.8087 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 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1999 PWs) bands (ev): 1.8336 1.8336 5.4854 5.4854 8.3992 8.3992 9.3516 9.3516 9.5724 9.5724 9.9090 9.9090 10.9002 10.9002 11.0152 11.0152 11.2971 11.2971 11.3460 11.3460 11.6243 11.6243 11.6744 11.6744 12.6530 12.6530 12.8147 12.8147 12.8652 12.8652 13.2524 13.2524 13.3695 13.3695 13.4289 13.4289 13.4590 13.4590 13.7195 13.7195 14.0563 14.0563 14.2378 14.2378 14.8132 14.8132 14.9765 14.9765 15.0613 15.0613 17.6739 17.6739 17.8550 17.8550 17.9639 17.9639 19.5656 19.5656 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 0.9999 0.9999 0.0414 0.0414 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1531 ( 2006 PWs) bands (ev): 2.0610 2.0610 4.8836 4.8836 8.4236 8.4236 9.5613 9.5613 9.8759 9.8759 9.9145 9.9145 10.6524 10.6524 10.8200 10.8200 11.3928 11.3928 11.4980 11.4980 11.6513 11.6513 11.8039 11.8039 12.6827 12.6827 12.7596 12.7596 12.8861 12.8861 13.1992 13.1992 13.3388 13.3388 13.4176 13.4176 13.5169 13.5169 13.7862 13.7862 13.8870 13.8870 14.1006 14.1006 15.1363 15.1363 15.1893 15.1893 15.3066 15.3066 16.6289 16.6289 17.5040 17.5040 19.1679 19.1680 19.4092 19.4092 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 0.0000 0.0000 k = 0.1250 0.2165 0.3061 ( 2005 PWs) bands (ev): 2.7229 2.7229 3.7411 3.7411 8.7776 8.7776 9.2851 9.2851 10.0284 10.0284 10.2936 10.2936 10.4360 10.4360 10.6362 10.6362 11.5948 11.5948 11.6390 11.6390 11.6631 11.6631 11.8033 11.8033 12.8041 12.8041 12.8551 12.8551 13.0495 13.0495 13.1337 13.1337 13.2064 13.2064 13.3254 13.3254 13.5952 13.5952 13.6282 13.6282 13.6487 13.6487 13.8478 13.8478 15.5449 15.5449 15.6878 15.6878 15.9675 15.9675 16.1978 16.1978 17.1992 17.1992 18.7439 18.7439 19.8040 19.8041 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 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 1995 PWs) bands (ev): 2.5978 2.5978 5.3909 5.3909 8.4695 8.4695 8.9751 8.9751 9.3902 9.3902 10.1445 10.1445 10.8177 10.8177 11.0952 11.0952 11.4345 11.4345 11.4458 11.4458 11.6328 11.6328 11.9307 11.9307 12.4762 12.4762 12.5282 12.5282 12.7412 12.7412 13.0000 13.0000 13.2096 13.2096 13.3399 13.3399 13.4114 13.4114 13.5171 13.5171 13.8421 13.8421 13.9513 13.9513 14.1479 14.1479 14.2523 14.2523 14.6998 14.6998 16.6108 16.6108 17.2452 17.2452 17.7256 17.7256 19.4019 19.4019 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1531 ( 1995 PWs) bands (ev): 2.8124 2.8124 5.1141 5.1141 8.0458 8.0458 8.8306 8.8306 10.0409 10.0409 10.1341 10.1341 10.6345 10.6345 10.8381 10.8381 11.4168 11.4168 11.6430 11.6430 11.6781 11.6781 12.1205 12.1205 12.3537 12.3537 12.5661 12.5661 12.7168 12.7168 12.9311 12.9311 13.1074 13.1074 13.3535 13.3535 13.4393 13.4393 13.5687 13.5687 13.6921 13.6921 13.9373 13.9373 14.2209 14.2209 14.5757 14.5757 14.9153 14.9153 16.1153 16.1153 17.0206 17.0206 18.6963 18.6963 19.5493 19.5493 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 0.7954 0.7954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.3061 ( 2006 PWs) bands (ev): 3.4260 3.4260 4.3121 4.3121 8.0514 8.0514 8.5329 8.5329 10.0254 10.0254 10.3663 10.3663 10.5731 10.5731 10.6344 10.6344 11.5589 11.5589 11.7124 11.7124 11.7806 11.7806 11.9161 11.9161 12.5571 12.5571 12.6175 12.6175 12.8049 12.8049 12.8998 12.8998 13.0108 13.0108 13.1904 13.1904 13.4524 13.4524 13.4926 13.4926 13.6312 13.6312 13.7196 13.7196 14.5455 14.5455 14.8565 14.8565 15.1624 15.1624 15.7964 15.7964 17.5821 17.5821 19.1581 19.1581 19.8510 19.8510 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 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 1988 PWs) bands (ev): 3.5689 3.5689 4.8807 4.8807 7.6722 7.6722 9.6763 9.6763 9.7039 9.7039 10.1726 10.1726 10.4230 10.4230 11.2760 11.2760 11.4541 11.4541 11.5354 11.5354 11.6970 11.6970 12.1544 12.1544 12.3521 12.3521 12.3636 12.3636 12.6279 12.6279 12.6625 12.6625 13.0077 13.0077 13.2037 13.2037 13.2780 13.2780 13.4587 13.4587 13.5096 13.5096 13.6567 13.6567 13.7602 13.7602 14.2948 14.2948 14.5461 14.5461 15.9257 15.9257 16.6654 16.6654 17.6442 17.6442 19.2184 19.2184 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1531 ( 1983 PWs) bands (ev): 3.7532 3.7532 4.9181 4.9181 7.4903 7.4903 8.7721 8.7721 9.6828 9.6828 10.4576 10.4576 10.6435 10.6435 10.9707 10.9707 11.4589 11.4589 11.6006 11.6006 11.9296 11.9296 12.1467 12.1467 12.3125 12.3125 12.3838 12.3838 12.5513 12.5513 12.6708 12.6708 12.8997 12.8997 13.3063 13.3063 13.3580 13.3580 13.4079 13.4079 13.5391 13.5391 13.6448 13.6448 13.9336 13.9336 14.2479 14.2479 14.5771 14.5771 16.3044 16.3044 16.7485 16.7485 18.0659 18.0659 19.4130 19.4130 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.3061 ( 1993 PWs) bands (ev): 4.2447 4.2447 4.7732 4.7732 7.3242 7.3242 7.8612 7.8612 9.7563 9.7563 10.2987 10.2987 10.7334 10.7334 10.7840 10.7840 11.5927 11.5927 11.6903 11.6903 11.9172 11.9172 11.9786 11.9786 12.3623 12.3623 12.4272 12.4272 12.6282 12.6282 12.6523 12.6523 13.0355 13.0355 13.2682 13.2682 13.3202 13.3202 13.3847 13.3847 13.5829 13.5829 13.6349 13.6349 14.0276 14.0276 14.1479 14.1479 14.9928 14.9928 15.6986 15.6986 18.0980 18.0980 19.2614 19.2614 20.0072 20.0072 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 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1989 PWs) bands (ev): 3.4459 3.4459 5.1096 5.1096 7.9582 7.9582 9.0213 9.0213 9.6113 9.6113 9.9703 9.9703 10.6616 10.6616 11.2672 11.2672 11.4491 11.4491 11.6388 11.6388 11.8020 11.8020 11.9739 11.9739 12.3404 12.3404 12.4958 12.4958 12.6164 12.6164 12.9074 12.9074 12.9655 12.9655 13.2068 13.2068 13.2131 13.2131 13.4140 13.4140 13.5032 13.5032 13.6859 13.6859 13.7294 13.7294 14.2919 14.2919 14.8384 14.8384 16.4463 16.4463 16.4578 16.4578 16.5526 16.5526 19.8200 19.8200 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1531 ( 1997 PWs) bands (ev): 3.6372 3.6372 5.0817 5.0817 8.0734 8.0734 8.2378 8.2378 9.5586 9.5586 10.1658 10.1658 10.7183 10.7183 10.7918 10.7918 11.6220 11.6220 11.6780 11.6780 11.8712 11.8712 12.0421 12.0421 12.3546 12.3546 12.4202 12.4202 12.6372 12.6372 12.8236 12.8236 12.8930 12.8930 13.2177 13.2177 13.3897 13.3897 13.4625 13.4625 13.5220 13.5220 13.6765 13.6765 13.8625 13.8625 14.2681 14.2681 14.8887 14.8887 15.5397 15.5397 16.7891 16.7891 18.1804 18.1804 20.6509 20.6509 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 0.9648 0.9648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3061 ( 1992 PWs) bands (ev): 4.1580 4.1580 4.7783 4.7783 7.7976 7.7976 8.0593 8.0593 9.2811 9.2811 9.8354 9.8354 10.7208 10.7208 10.7617 10.7617 11.6649 11.6649 11.7353 11.7353 11.8987 11.8987 11.9426 11.9426 12.3816 12.3816 12.4360 12.4360 12.6842 12.6842 12.7789 12.7789 13.0060 13.0060 13.2822 13.2822 13.3289 13.3289 13.4442 13.4442 13.5417 13.5417 13.6198 13.6198 14.1360 14.1360 14.3364 14.3364 14.8019 14.8019 15.0345 15.0345 18.3982 18.3982 20.1161 20.1161 21.1204 21.1204 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 0.9999 0.9999 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 1996 PWs) bands (ev): 4.1743 4.1743 4.6639 4.6639 7.5371 7.5371 9.2479 9.2479 9.6012 9.6012 10.2516 10.2516 10.3228 10.3228 11.0506 11.0506 11.6364 11.6364 11.6908 11.6908 11.9287 11.9287 12.1378 12.1378 12.4197 12.4197 12.4635 12.4635 12.6235 12.6235 12.6549 12.6549 12.9531 12.9531 13.0208 13.0208 13.0946 13.0946 13.3070 13.3070 13.4347 13.4347 13.5856 13.5856 13.6765 13.6765 14.3059 14.3059 15.0323 15.0323 15.9416 15.9416 15.9965 15.9965 16.4923 16.4923 19.6029 19.6029 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1531 ( 1983 PWs) bands (ev): 4.3249 4.3249 4.7631 4.7631 7.6528 7.6528 8.7670 8.7670 8.9014 8.9014 10.3109 10.3109 10.5822 10.5822 10.7702 10.7702 11.6632 11.6632 11.7432 11.7432 11.9844 11.9844 12.1040 12.1040 12.3841 12.3841 12.4240 12.4240 12.5437 12.5437 12.6366 12.6366 13.0183 13.0183 13.1435 13.1435 13.2459 13.2459 13.3487 13.3487 13.4865 13.4865 13.6218 13.6218 13.7219 13.7219 14.2045 14.2045 14.7801 14.7801 15.3842 15.3842 17.0039 17.0039 17.6725 17.6725 20.4475 20.4475 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 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 0.3061 ( 1992 PWs) bands (ev): 4.6782 4.6782 4.8860 4.8860 7.6635 7.6635 7.9936 7.9936 8.7358 8.7358 9.5044 9.5044 10.7868 10.7868 10.8227 10.8227 11.6911 11.6911 11.7718 11.7718 11.9539 11.9539 12.0187 12.0187 12.3027 12.3027 12.3713 12.3713 12.5586 12.5586 12.6504 12.6504 13.2255 13.2255 13.2875 13.2875 13.3431 13.3431 13.4591 13.4591 13.5553 13.5553 13.6021 13.6021 13.8332 13.8332 13.9833 13.9833 14.7061 14.7061 14.9361 14.9361 19.0436 19.0436 19.8098 19.8098 21.3531 21.3531 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 1.0000 1.0000 0.4581 0.4581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.9338 ev ! total energy = -425.88114356 Ry Harris-Foulkes estimate = -425.88114357 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -58.35362262 Ry hartree contribution = 97.62416019 Ry xc contribution = -181.27731873 Ry ewald contribution = -283.87416784 Ry smearing contrib. (-TS) = -0.00019457 Ry convergence has been achieved in 11 iterations Writing output data file Ni2Ge.save init_run : 6.99s CPU 22.35s WALL ( 1 calls) electrons : 70.38s CPU 73.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.45s CPU 3.68s WALL ( 1 calls) potinit : 0.61s CPU 2.79s WALL ( 1 calls) Called by electrons: c_bands : 59.31s CPU 59.74s WALL ( 11 calls) sum_band : 8.15s CPU 8.78s WALL ( 11 calls) v_of_rho : 0.27s CPU 1.34s WALL ( 12 calls) v_h : 0.06s CPU 0.15s WALL ( 12 calls) v_xc : 0.21s CPU 0.75s WALL ( 12 calls) newd : 2.20s CPU 2.64s WALL ( 12 calls) mix_rho : 0.65s CPU 1.47s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.11s WALL ( 690 calls) cegterg : 57.22s CPU 57.47s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.62s WALL ( 330 calls) addusdens : 0.34s CPU 0.33s WALL ( 11 calls) Called by *egterg: h_psi : 26.27s CPU 27.46s WALL ( 1137 calls) s_psi : 4.67s CPU 4.76s WALL ( 1137 calls) g_psi : 0.03s CPU 0.10s WALL ( 777 calls) cdiaghg : 16.92s CPU 16.90s WALL ( 1107 calls) cegterg:over : 5.09s CPU 4.81s WALL ( 777 calls) cegterg:upda : 0.31s CPU 0.56s WALL ( 777 calls) cegterg:last : 0.19s CPU 0.30s WALL ( 330 calls) Called by h_psi: h_psi:vloc : 17.29s CPU 17.67s WALL ( 1137 calls) h_psi:vnl : 8.96s CPU 9.74s WALL ( 1137 calls) add_vuspsi : 3.03s CPU 3.38s WALL ( 1137 calls) General routines calbec : 8.16s CPU 8.30s WALL ( 1467 calls) fft : 0.71s CPU 2.81s WALL ( 356 calls) ffts : 0.05s CPU 0.18s WALL ( 92 calls) fftw : 20.11s CPU 20.37s WALL ( 235312 calls) interpolate : 0.22s CPU 0.36s WALL ( 92 calls) Parallel routines fft_scatter : 14.98s CPU 14.82s WALL ( 235760 calls) PWSCF : 1m22.87s CPU 2m10.51s WALL This run was terminated on: 5:45:40 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=