Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:43:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 7 2 682 263 44 Max 15 8 3 693 282 59 Sum 511 283 85 24617 9875 1769 bravais-lattice index = 14 lattice parameter (alat) = 4.7999 a.u. unit-cell volume = 248.7751 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 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)= 4.799904 celldm(2)= 1.000000 celldm(3)= 2.597638 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 2.597638 ) 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 0.384965 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2988189 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2988189 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2988189 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2988189 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2988189 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2988189 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2988189 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2988189 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2988189 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2988189 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2988189 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2988189 ) 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= 57 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017361 k( 2) = ( 0.0000000 0.0000000 0.0962413), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 -0.1924826), wk = 0.0017361 k( 4) = ( 0.0000000 0.0962250 -0.0000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.0962250 0.0962413), wk = 0.0208333 k( 6) = ( 0.0000000 0.0962250 -0.1924826), wk = 0.0104167 k( 7) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.1924501 0.0962413), wk = 0.0208333 k( 9) = ( 0.0000000 0.1924501 -0.1924826), wk = 0.0104167 k( 10) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0104167 k( 11) = ( 0.0000000 0.2886751 0.0962413), wk = 0.0208333 k( 12) = ( 0.0000000 0.2886751 -0.1924826), wk = 0.0104167 k( 13) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3849002 0.0962413), wk = 0.0208333 k( 15) = ( 0.0000000 0.3849002 -0.1924826), wk = 0.0104167 k( 16) = ( 0.0000000 0.4811252 -0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 0.4811252 0.0962413), wk = 0.0208333 k( 18) = ( 0.0000000 0.4811252 -0.1924826), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5773503 0.0962413), wk = 0.0104167 k( 21) = ( 0.0000000 -0.5773503 -0.1924826), wk = 0.0052083 k( 22) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0104167 k( 23) = ( 0.0833333 0.1443376 0.0962413), wk = 0.0208333 k( 24) = ( 0.0833333 0.1443376 -0.1924826), wk = 0.0104167 k( 25) = ( 0.0833333 0.2405626 -0.0000000), wk = 0.0208333 k( 26) = ( 0.0833333 0.2405626 0.0962413), wk = 0.0416667 k( 27) = ( 0.0833333 0.2405626 -0.1924826), wk = 0.0208333 k( 28) = ( 0.0833333 0.3367877 -0.0000000), wk = 0.0208333 k( 29) = ( 0.0833333 0.3367877 0.0962413), wk = 0.0416667 k( 30) = ( 0.0833333 0.3367877 -0.1924826), wk = 0.0208333 k( 31) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0208333 k( 32) = ( 0.0833333 0.4330127 0.0962413), wk = 0.0416667 k( 33) = ( 0.0833333 0.4330127 -0.1924826), wk = 0.0208333 k( 34) = ( 0.0833333 0.5292377 -0.0000000), wk = 0.0208333 k( 35) = ( 0.0833333 0.5292377 0.0962413), wk = 0.0416667 k( 36) = ( 0.0833333 0.5292377 -0.1924826), wk = 0.0208333 k( 37) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0104167 k( 38) = ( 0.1666667 0.2886751 0.0962413), wk = 0.0208333 k( 39) = ( 0.1666667 0.2886751 -0.1924826), wk = 0.0104167 k( 40) = ( 0.1666667 0.3849002 -0.0000000), wk = 0.0208333 k( 41) = ( 0.1666667 0.3849002 0.0962413), wk = 0.0416667 k( 42) = ( 0.1666667 0.3849002 -0.1924826), wk = 0.0208333 k( 43) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0208333 k( 44) = ( 0.1666667 0.4811252 0.0962413), wk = 0.0416667 k( 45) = ( 0.1666667 0.4811252 -0.1924826), wk = 0.0208333 k( 46) = ( 0.1666667 0.5773503 -0.0000000), wk = 0.0104167 k( 47) = ( 0.1666667 0.5773503 0.0962413), wk = 0.0208333 k( 48) = ( 0.1666667 0.5773503 -0.1924826), wk = 0.0104167 k( 49) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0104167 k( 50) = ( 0.2500000 0.4330127 0.0962413), wk = 0.0208333 k( 51) = ( 0.2500000 0.4330127 -0.1924826), wk = 0.0104167 k( 52) = ( 0.2500000 0.5292377 -0.0000000), wk = 0.0208333 k( 53) = ( 0.2500000 0.5292377 0.0962413), wk = 0.0416667 k( 54) = ( 0.2500000 0.5292377 -0.1924826), wk = 0.0208333 k( 55) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034722 k( 56) = ( 0.3333333 0.5773503 0.0962413), wk = 0.0069444 k( 57) = ( 0.3333333 0.5773503 -0.1924826), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017361 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0017361 k( 4) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.0833333 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.0833333 -0.5000000), wk = 0.0104167 k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0104167 k( 11) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0208333 k( 15) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0104167 k( 16) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 0.4166667 0.2500000), wk = 0.0208333 k( 18) = ( 0.0000000 0.4166667 -0.5000000), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0104167 k( 21) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0052083 k( 22) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0104167 k( 23) = ( 0.0833333 0.0833333 0.2500000), wk = 0.0208333 k( 24) = ( 0.0833333 0.0833333 -0.5000000), wk = 0.0104167 k( 25) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0208333 k( 26) = ( 0.0833333 0.1666667 0.2500000), wk = 0.0416667 k( 27) = ( 0.0833333 0.1666667 -0.5000000), wk = 0.0208333 k( 28) = ( 0.0833333 0.2500000 -0.0000000), wk = 0.0208333 k( 29) = ( 0.0833333 0.2500000 0.2500000), wk = 0.0416667 k( 30) = ( 0.0833333 0.2500000 -0.5000000), wk = 0.0208333 k( 31) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0208333 k( 32) = ( 0.0833333 0.3333333 0.2500000), wk = 0.0416667 k( 33) = ( 0.0833333 0.3333333 -0.5000000), wk = 0.0208333 k( 34) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0208333 k( 35) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0416667 k( 36) = ( 0.0833333 0.4166667 -0.5000000), wk = 0.0208333 k( 37) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0104167 k( 38) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0208333 k( 39) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0104167 k( 40) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0208333 k( 41) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0416667 k( 42) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0208333 k( 43) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0208333 k( 44) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0416667 k( 45) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0208333 k( 46) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0104167 k( 47) = ( 0.1666667 0.4166667 0.2500000), wk = 0.0208333 k( 48) = ( 0.1666667 0.4166667 -0.5000000), wk = 0.0104167 k( 49) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0104167 k( 50) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0208333 k( 51) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0104167 k( 52) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0208333 k( 53) = ( 0.2500000 0.3333333 0.2500000), wk = 0.0416667 k( 54) = ( 0.2500000 0.3333333 -0.5000000), wk = 0.0208333 k( 55) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034722 k( 56) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0034722 Dense grid: 24617 G-vectors FFT dimensions: ( 27, 27, 72) Smooth grid: 9875 G-vectors FFT dimensions: ( 24, 24, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 84, 24) NL pseudopotentials 0.04 Mb ( 42, 56) Each V/rho on FFT grid 0.02 Mb ( 1458) Each G-vector array 0.01 Mb ( 684) G-vector shells 0.00 Mb ( 316) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 84, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.18 Mb ( 1458, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 15.99942, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 8.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 3.9 secs total energy = -53.66577106 Ry Harris-Foulkes estimate = -54.14479210 Ry estimated scf accuracy < 0.73742345 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-03, avg # of iterations = 2.0 total cpu time spent up to now is 5.4 secs total energy = -53.82617948 Ry Harris-Foulkes estimate = -54.03908164 Ry estimated scf accuracy < 0.41680035 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 2.2 negative rho (up, down): 2.009E-05 0.000E+00 total cpu time spent up to now is 7.0 secs total energy = -53.91558507 Ry Harris-Foulkes estimate = -53.91616879 Ry estimated scf accuracy < 0.00516865 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-05, avg # of iterations = 4.2 negative rho (up, down): 1.098E-04 0.000E+00 total cpu time spent up to now is 9.1 secs total energy = -53.91636488 Ry Harris-Foulkes estimate = -53.91635777 Ry estimated scf accuracy < 0.00022618 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 3.4 negative rho (up, down): 1.158E-04 0.000E+00 total cpu time spent up to now is 11.0 secs total energy = -53.91641586 Ry Harris-Foulkes estimate = -53.91642790 Ry estimated scf accuracy < 0.00002803 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 2.0 negative rho (up, down): 1.157E-04 0.000E+00 total cpu time spent up to now is 12.5 secs total energy = -53.91641976 Ry Harris-Foulkes estimate = -53.91641991 Ry estimated scf accuracy < 0.00000040 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 2.3 negative rho (up, down): 1.160E-04 0.000E+00 total cpu time spent up to now is 14.1 secs total energy = -53.91641991 Ry Harris-Foulkes estimate = -53.91641993 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 1.4 negative rho (up, down): 1.161E-04 0.000E+00 total cpu time spent up to now is 15.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1215 PWs) bands (ev): -13.0106 -13.0106 -12.6972 -12.6972 -1.4815 -1.4815 0.7429 0.7429 3.1734 3.1734 3.1862 3.1862 3.2160 3.2160 3.2289 3.2289 9.8475 9.8475 14.7766 14.7766 15.8448 15.8448 15.8509 15.8509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0962 ( 1208 PWs) bands (ev): -12.9672 -12.9672 -12.7458 -12.7458 -1.2119 -1.2119 0.3370 0.3370 3.1797 3.1797 3.1925 3.1925 3.2098 3.2098 3.2227 3.2227 10.5486 10.5486 13.9036 13.9036 15.8645 15.8645 15.8706 15.8706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.1925 ( 1250 PWs) bands (ev): -12.8592 -12.8592 -12.8592 -12.8592 -0.5010 -0.5010 -0.5010 -0.5010 3.1945 3.1945 3.1945 3.1945 3.2074 3.2074 3.2074 3.2074 12.1852 12.1852 12.1852 12.1852 15.9127 15.9133 15.9158 15.9183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.0000 ( 1201 PWs) bands (ev): -12.8790 -12.8790 -12.5705 -12.5705 -1.3006 -1.3006 0.9038 0.9038 2.6287 2.6287 2.6673 2.6673 2.9288 2.9288 2.9762 2.9762 10.0980 10.0980 14.6595 14.6595 15.6324 15.6324 15.8777 15.8777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.0962 ( 1206 PWs) bands (ev): -12.8363 -12.8363 -12.6183 -12.6183 -1.0337 -1.0337 0.5005 0.5005 2.6361 2.6361 2.6653 2.6653 2.9358 2.9358 2.9694 2.9694 10.7801 10.7801 13.9449 13.9449 15.7122 15.7122 15.8673 15.8673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.1925 ( 1214 PWs) bands (ev): -12.7299 -12.7299 -12.7299 -12.7299 -0.3296 -0.3296 -0.3296 -0.3296 2.6527 2.6527 2.6527 2.6527 2.9525 2.9525 2.9525 2.9525 12.3590 12.3590 12.3590 12.3590 15.8064 15.8064 15.8064 15.8064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 1201 PWs) bands (ev): -12.4917 -12.4917 -12.1979 -12.1979 -0.7649 -0.7649 1.2367 1.2367 1.2832 1.2832 1.3757 1.3757 2.3174 2.3174 2.3738 2.3738 10.7407 10.7407 14.2089 14.2089 15.1981 15.1981 15.3402 15.3402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0962 ( 1215 PWs) bands (ev): -12.4509 -12.4509 -12.2433 -12.2433 -0.5082 -0.5082 0.9470 0.9470 1.2516 1.2516 1.3210 1.3210 2.3254 2.3254 2.3654 2.3654 11.3529 11.3529 13.8105 13.8105 15.2654 15.2654 15.3913 15.3913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1925 ( 1218 PWs) bands (ev): -12.3494 -12.3494 -12.3494 -12.3494 0.1654 0.1654 0.1654 0.1654 1.2844 1.2844 1.2844 1.2844 2.3453 2.3453 2.3453 2.3453 12.6890 12.6890 12.6890 12.6890 15.3753 15.3753 15.3753 15.3753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 1223 PWs) bands (ev): -11.8751 -11.8751 -11.6076 -11.6076 -0.5229 -0.5229 -0.4533 -0.4533 0.1011 0.1011 1.6078 1.6078 1.6725 1.6725 2.1201 2.1201 11.6340 11.6340 13.1520 13.1520 13.6150 13.6150 14.7599 14.7599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0962 ( 1220 PWs) bands (ev): -11.8378 -11.8378 -11.6487 -11.6487 -0.5274 -0.5274 -0.4710 -0.4710 0.3683 0.3683 1.6174 1.6174 1.6629 1.6629 1.7725 1.7725 11.9945 11.9945 13.0644 13.0644 13.8625 13.8625 14.7601 14.7601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1925 ( 1210 PWs) bands (ev): -11.7451 -11.7451 -11.7451 -11.7451 -0.5070 -0.5070 -0.5070 -0.5070 1.0295 1.0295 1.0295 1.0295 1.6401 1.6401 1.6401 1.6401 12.6197 12.6197 12.6197 12.6197 14.5512 14.5512 14.5512 14.5512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1243 PWs) bands (ev): -11.0956 -11.0956 -10.8707 -10.8707 -2.2648 -2.2648 -2.1745 -2.1745 0.9980 0.9980 1.0682 1.0682 1.2338 1.2338 3.0396 3.0396 11.2806 11.2806 12.1238 12.1238 12.6441 12.6441 14.4054 14.4054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0962 ( 1223 PWs) bands (ev): -11.0639 -11.0639 -10.9049 -10.9049 -2.2558 -2.2558 -2.1912 -2.1912 1.0084 1.0084 1.0580 1.0580 1.4693 1.4693 2.7369 2.7369 11.2427 11.2427 11.8478 11.8478 13.3580 13.3580 14.3966 14.3966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1925 ( 1224 PWs) bands (ev): -10.9857 -10.9857 -10.9857 -10.9857 -2.2274 -2.2274 -2.2274 -2.2274 1.0331 1.0331 1.0331 1.0331 2.0705 2.0705 2.0705 2.0705 11.4500 11.4500 11.4500 11.4500 14.1915 14.1915 14.1915 14.1915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.0000 ( 1232 PWs) bands (ev): -10.3206 -10.3206 -10.1670 -10.1670 -3.6406 -3.6406 -3.5494 -3.5494 0.5980 0.5980 0.6713 0.6713 2.4510 2.4510 3.8798 3.8798 9.5410 9.5410 10.7978 10.7978 13.4625 13.4625 14.1797 14.1797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.0962 ( 1229 PWs) bands (ev): -10.2985 -10.2985 -10.1900 -10.1900 -3.6309 -3.6309 -3.5662 -3.5662 0.6087 0.6087 0.6604 0.6604 2.6499 2.6499 3.6614 3.6614 9.6162 9.6162 10.5028 10.5028 13.7640 13.7640 14.1874 14.1874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.1925 ( 1228 PWs) bands (ev): -10.2447 -10.2447 -10.2447 -10.2447 -3.6020 -3.6020 -3.6020 -3.6020 0.6344 0.6344 0.6344 0.6344 3.1452 3.1452 3.1452 3.1452 9.9616 9.9616 9.9616 9.9616 14.1140 14.1140 14.1140 14.1140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1238 PWs) bands (ev): -9.9389 -9.9389 -9.8596 -9.8596 -4.1967 -4.1967 -4.1221 -4.1221 0.4596 0.4596 0.5338 0.5338 3.1286 3.1286 4.1890 4.1890 8.7945 8.7945 10.1833 10.1833 13.7449 13.7449 14.1027 14.1027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0962 ( 1224 PWs) bands (ev): -9.9271 -9.9271 -9.8711 -9.8711 -4.1895 -4.1895 -4.1368 -4.1368 0.4704 0.4704 0.5229 0.5229 3.2922 3.2922 4.0509 4.0509 8.8745 8.8745 9.8548 9.8548 13.9024 13.9024 14.1177 14.1177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.1925 ( 1232 PWs) bands (ev): -9.8990 -9.8990 -9.8990 -9.8990 -4.1670 -4.1670 -4.1670 -4.1670 0.4964 0.4964 0.4964 0.4964 3.6826 3.6826 3.6826 3.6826 9.2493 9.2493 9.2493 9.2493 14.0909 14.0909 14.0909 14.0909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.0000 ( 1201 PWs) bands (ev): -12.6194 -12.6194 -12.3207 -12.3207 -0.9422 -0.9422 1.2203 1.2203 1.7298 1.7298 1.7566 1.7566 2.4345 2.4345 2.4831 2.4831 10.5490 10.5490 14.3792 14.3792 15.7625 15.7625 15.7652 15.7652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.0962 ( 1209 PWs) bands (ev): -12.5780 -12.5780 -12.3669 -12.3669 -0.6814 -0.6814 0.8169 0.8169 1.7387 1.7387 1.7677 1.7677 2.4418 2.4418 2.4758 2.4758 11.1892 11.1892 13.9090 13.9090 15.7651 15.7651 15.8498 15.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.1925 ( 1214 PWs) bands (ev): -12.4749 -12.4749 -12.4749 -12.4749 0.0057 0.0057 0.0057 0.0057 1.7576 1.7576 1.7582 1.7582 2.4584 2.4584 2.4590 2.4590 12.6249 12.6249 12.6250 12.6250 15.8152 15.8152 15.8161 15.8161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.0000 ( 1214 PWs) bands (ev): -12.1163 -12.1163 -11.8378 -11.8378 -0.2401 -0.2401 0.2632 0.2632 0.3060 0.3060 1.6619 1.6619 1.7212 1.7212 1.8305 1.8305 11.3438 11.3438 13.6772 13.6772 14.2419 14.2419 15.5056 15.5056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.0962 ( 1216 PWs) bands (ev): -12.0775 -12.0775 -11.8807 -11.8807 -0.0274 -0.0274 0.2825 0.2825 0.3177 0.3177 1.4712 1.4712 1.6749 1.6749 1.7147 1.7147 11.8469 11.8469 13.4655 13.4655 14.4881 14.4881 15.4964 15.4964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.1925 ( 1212 PWs) bands (ev): -11.9812 -11.9812 -11.9812 -11.9812 0.2237 0.2237 0.2241 0.2241 0.7478 0.7478 0.7482 0.7482 1.6931 1.6931 1.6939 1.6939 12.8074 12.8074 12.8075 12.8075 15.1821 15.1821 15.1824 15.1824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.0000 ( 1224 PWs) bands (ev): -11.4123 -11.4123 -11.1675 -11.1675 -1.4266 -1.4266 -1.3542 -1.3542 0.7655 0.7655 0.9299 0.9299 0.9996 0.9996 2.6718 2.6718 12.2081 12.2081 12.3685 12.3685 12.6939 12.6939 15.1403 15.1403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.0962 ( 1225 PWs) bands (ev): -11.3780 -11.3780 -11.2049 -11.2049 -1.4216 -1.4216 -1.3691 -1.3691 0.9279 0.9279 0.9800 0.9800 1.0326 1.0326 2.3486 2.3486 11.9484 11.9484 12.4089 12.4089 13.4635 13.4635 15.1108 15.1108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.1925 ( 1228 PWs) bands (ev): -11.2930 -11.2930 -11.2930 -11.2930 -1.4003 -1.4003 -1.3999 -1.3999 0.9598 0.9598 0.9603 0.9603 1.6470 1.6470 1.6472 1.6472 12.1012 12.1012 12.1012 12.1012 14.7099 14.7099 14.7106 14.7106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.0000 ( 1230 PWs) bands (ev): -10.6131 -10.6131 -10.4233 -10.4233 -2.9761 -2.9761 -2.8858 -2.8858 0.3894 0.3894 0.4656 0.4656 1.9700 1.9700 3.5863 3.5863 10.3500 10.3500 11.3355 11.3355 13.4474 13.4474 14.8524 14.8524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.0962 ( 1229 PWs) bands (ev): -10.5861 -10.5861 -10.4520 -10.4520 -2.9663 -2.9663 -2.9022 -2.9022 0.3996 0.3996 0.4536 0.4536 2.1878 2.1878 3.3268 3.3268 10.3851 10.3851 11.0884 11.0884 13.9732 13.9732 14.8448 14.8448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.1925 ( 1228 PWs) bands (ev): -10.5200 -10.5200 -10.5198 -10.5198 -2.9377 -2.9377 -2.9374 -2.9374 0.4255 0.4255 0.4261 0.4261 2.7365 2.7365 2.7365 2.7365 10.6480 10.6480 10.6480 10.6480 14.6666 14.6666 14.6675 14.6675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292-0.0000 ( 1237 PWs) bands (ev): -9.9800 -9.9800 -9.8762 -9.8762 -3.9755 -3.9755 -3.8932 -3.8932 0.1063 0.1063 0.1853 0.1853 3.0409 3.0409 4.1908 4.1908 9.0499 9.0499 10.3039 10.3039 14.1619 14.1619 14.6986 14.6986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292 0.0962 ( 1231 PWs) bands (ev): -9.9648 -9.9648 -9.8914 -9.8914 -3.9670 -3.9670 -3.9087 -3.9087 0.1171 0.1171 0.1732 0.1732 3.2139 3.2139 4.0339 4.0339 9.1189 9.1189 10.0069 10.0069 14.3870 14.3870 14.7089 14.7089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292-0.1925 ( 1226 PWs) bands (ev): -9.9282 -9.9282 -9.9280 -9.9280 -3.9415 -3.9415 -3.9413 -3.9413 0.1442 0.1442 0.1448 0.1448 3.6307 3.6307 3.6308 3.6308 9.4572 9.4572 9.4572 9.4572 14.6572 14.6572 14.6580 14.6580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 1229 PWs) bands (ev): -11.5219 -11.5219 -11.2706 -11.2706 -0.9096 -0.9096 -0.8915 -0.8915 0.6054 0.6054 0.6671 0.6671 0.7294 0.7294 2.5433 2.5433 12.3152 12.3152 12.7459 12.7459 12.7889 12.7889 16.4528 16.4528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0962 ( 1230 PWs) bands (ev): -11.4867 -11.4867 -11.3091 -11.3091 -0.9144 -0.9144 -0.8988 -0.8988 0.6734 0.6734 0.7045 0.7045 0.8732 0.8732 2.2150 2.2150 12.1854 12.1854 12.6521 12.6521 13.6332 13.6332 16.5130 16.5130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.1925 ( 1226 PWs) bands (ev): -11.3996 -11.3996 -11.3995 -11.3995 -0.9123 -0.9123 -0.9114 -0.9114 0.6899 0.6899 0.6909 0.6909 1.5042 1.5042 1.5044 1.5044 12.3610 12.3610 12.3610 12.3610 15.2648 15.2648 15.2660 15.2660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.0000 ( 1235 PWs) bands (ev): -10.7781 -10.7781 -10.5705 -10.5705 -2.2386 -2.2386 -2.1862 -2.1862 -0.1883 -0.1883 -0.1155 -0.1155 1.7068 1.7068 3.4124 3.4124 11.0952 11.0952 11.6477 11.6477 13.5340 13.5340 16.4279 16.4279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.0962 ( 1233 PWs) bands (ev): -10.7487 -10.7487 -10.6020 -10.6020 -2.2341 -2.2341 -2.1968 -2.1968 -0.1799 -0.1799 -0.1284 -0.1284 1.9347 1.9347 3.1341 3.1341 11.0476 11.0476 11.4816 11.4816 14.2703 14.2703 16.3625 16.3625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.1925 ( 1242 PWs) bands (ev): -10.6765 -10.6765 -10.6763 -10.6763 -2.2188 -2.2188 -2.2179 -2.2179 -0.1569 -0.1569 -0.1556 -0.1556 2.5094 2.5094 2.5095 2.5095 11.1807 11.1807 11.1807 11.1807 15.6599 15.6599 15.6616 15.6616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 1232 PWs) bands (ev): -10.0523 -10.0523 -9.9148 -9.9148 -3.3968 -3.3968 -3.3146 -3.3146 -0.7065 -0.7065 -0.6227 -0.6227 2.8866 2.8866 4.1791 4.1791 9.6418 9.6418 10.5288 10.5288 14.7973 14.7973 16.2079 16.2079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.0962 ( 1236 PWs) bands (ev): -10.0325 -10.0325 -9.9353 -9.9353 -3.3877 -3.3877 -3.3294 -3.3294 -0.6961 -0.6961 -0.6367 -0.6367 3.0742 3.0742 3.9919 3.9919 9.6701 9.6701 10.3089 10.3089 15.2581 15.2581 16.1882 16.1882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.1925 ( 1234 PWs) bands (ev): -9.9844 -9.9844 -9.9841 -9.9841 -3.3617 -3.3617 -3.3611 -3.3611 -0.6687 -0.6687 -0.6674 -0.6674 3.5323 3.5323 3.5324 3.5324 9.9013 9.9013 9.9013 9.9013 15.9649 15.9649 15.9669 15.9669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774-0.0000 ( 1231 PWs) bands (ev): -9.7025 -9.7025 -9.6349 -9.6349 -3.8817 -3.8817 -3.7953 -3.7953 -0.8771 -0.8771 -0.7896 -0.7896 3.5530 3.5530 4.4288 4.4288 9.0237 9.0237 9.9940 9.9940 15.4668 15.4668 16.1241 16.1241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774 0.0962 ( 1233 PWs) bands (ev): -9.6925 -9.6925 -9.6446 -9.6446 -3.8722 -3.8722 -3.8110 -3.8110 -0.8660 -0.8660 -0.8040 -0.8040 3.6999 3.6999 4.3285 4.3285 9.0494 9.0494 9.7428 9.7428 15.7302 15.7302 16.1285 16.1285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774-0.1925 ( 1218 PWs) bands (ev): -9.6686 -9.6686 -9.6682 -9.6682 -3.8449 -3.8449 -3.8444 -3.8444 -0.8371 -0.8371 -0.8359 -0.8359 4.0367 4.0367 4.0367 4.0367 9.2889 9.2889 9.2889 9.2889 16.0592 16.0592 16.0613 16.0613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1241 PWs) bands (ev): -10.0854 -10.0854 -9.9352 -9.9352 -2.9211 -2.9211 -2.8884 -2.8884 -1.2542 -1.2542 -1.1918 -1.1918 2.8173 2.8173 4.1681 4.1681 10.0147 10.0147 10.6098 10.6098 14.9501 14.9501 16.7065 16.7065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0962 ( 1239 PWs) bands (ev): -10.0639 -10.0639 -9.9576 -9.9576 -2.9180 -2.9180 -2.8953 -2.8953 -1.2479 -1.2479 -1.2038 -1.2038 3.0108 3.0108 3.9684 3.9684 10.0011 10.0011 10.4466 10.4466 15.5056 15.5056 16.7615 16.7615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.1925 ( 1238 PWs) bands (ev): -10.0114 -10.0114 -10.0111 -10.0111 -2.9091 -2.9091 -2.9078 -2.9078 -1.2297 -1.2297 -1.2276 -1.2276 3.4856 3.4856 3.4857 3.4857 10.1428 10.1428 10.1428 10.1428 16.4899 16.4899 16.4913 16.4913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292-0.0000 ( 1233 PWs) bands (ev): -9.5675 -9.5675 -9.4968 -9.4968 -3.4321 -3.4321 -3.3344 -3.3344 -1.8660 -1.8660 -1.7938 -1.7938 3.8118 3.8118 4.5709 4.5709 9.2927 9.2927 9.8336 9.8336 15.8268 15.8268 16.3357 16.3357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292 0.0962 ( 1228 PWs) bands (ev): -9.5571 -9.5571 -9.5071 -9.5071 -3.4195 -3.4195 -3.3506 -3.3506 -1.8584 -1.8584 -1.8072 -1.8072 3.9474 3.9474 4.4929 4.4929 9.2569 9.2569 9.6527 9.6527 16.0795 16.0795 16.7021 16.7021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292-0.1925 ( 1240 PWs) bands (ev): -9.5322 -9.5322 -9.5318 -9.5318 -3.3876 -3.3876 -3.3861 -3.3861 -1.8371 -1.8371 -1.8346 -1.8346 4.2482 4.2482 4.2483 4.2483 9.3505 9.3505 9.3505 9.3505 16.7088 16.7088 16.7098 16.7098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1233 PWs) bands (ev): -9.3511 -9.3511 -9.3505 -9.3505 -3.2079 -3.2079 -3.0308 -3.0308 -2.5489 -2.5489 -2.5427 -2.5427 4.4633 4.4633 4.4633 4.4633 9.3759 9.3759 9.3759 9.3759 15.2216 15.2216 17.4509 17.4509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0962 ( 1233 PWs) bands (ev): -9.3509 -9.3509 -9.3503 -9.3503 -3.1827 -3.1827 -3.0573 -3.0573 -2.5531 -2.5531 -2.5469 -2.5469 4.5087 4.5087 4.5087 4.5087 9.2546 9.2546 9.2546 9.2546 15.5459 15.5459 17.7484 17.7484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.1925 ( 1236 PWs) bands (ev): -9.3506 -9.3506 -9.3501 -9.3501 -3.1233 -3.1233 -3.1181 -3.1181 -2.5573 -2.5573 -2.5511 -2.5511 4.5555 4.5555 4.5556 4.5556 9.1351 9.1351 9.1351 9.1351 16.4516 16.4516 16.4527 16.4527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2206 ev ! total energy = -53.91641991 Ry Harris-Foulkes estimate = -53.91641991 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.27112259 Ry hartree contribution = 15.98724959 Ry xc contribution = -17.55000816 Ry ewald contribution = -37.08253875 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BN.save init_run : 0.60s CPU 1.09s WALL ( 1 calls) electrons : 9.52s CPU 14.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.45s CPU 0.63s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 8.40s CPU 12.24s WALL ( 8 calls) sum_band : 1.04s CPU 1.08s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.01s WALL ( 9 calls) newd : 0.03s CPU 0.03s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.03s WALL ( 969 calls) cegterg : 8.22s CPU 8.52s WALL ( 456 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.12s WALL ( 456 calls) addusdens : 0.02s CPU 0.02s WALL ( 8 calls) Called by *egterg: h_psi : 4.61s CPU 4.91s WALL ( 1677 calls) s_psi : 0.12s CPU 0.11s WALL ( 1677 calls) g_psi : 0.00s CPU 0.01s WALL ( 1164 calls) cdiaghg : 3.23s CPU 3.28s WALL ( 1620 calls) cegterg:over : 0.22s CPU 0.21s WALL ( 1164 calls) cegterg:upda : 0.16s CPU 0.16s WALL ( 1164 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 456 calls) cdiaghg:chol : 0.17s CPU 0.18s WALL ( 1620 calls) cdiaghg:inve : 0.06s CPU 0.04s WALL ( 1620 calls) cdiaghg:para : 0.25s CPU 0.24s WALL ( 3240 calls) Called by h_psi: h_psi:vloc : 4.26s CPU 4.54s WALL ( 1677 calls) h_psi:vnl : 0.33s CPU 0.36s WALL ( 1677 calls) add_vuspsi : 0.14s CPU 0.15s WALL ( 1677 calls) General routines calbec : 0.25s CPU 0.28s WALL ( 2133 calls) fft : 0.04s CPU 0.03s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 4.74s CPU 5.07s WALL ( 142456 calls) interpolate : 0.02s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 2.54s CPU 2.69s WALL ( 142787 calls) PWSCF : 11.51s CPU 23.80s WALL This run was terminated on: 15:43:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=