Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 25 7 1395 1047 159 Max 32 26 8 1402 1064 170 Sum 1135 931 265 50353 37891 5817 bravais-lattice index = 14 lattice parameter (alat) = 7.1186 a.u. unit-cell volume = 510.3591 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.118598 celldm(2)= 1.000000 celldm(3)= 1.633661 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 1.633661 ) 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 0.612122 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Na 9.00 22.98980 Na( 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 ) ( -0.8168304 ) 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 ) ( 0.8168304 ) 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 ) ( -0.8168304 ) 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 ) ( -0.8168304 ) 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 ) ( 0.8168304 ) 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 ) ( 0.8168304 ) 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 ) ( 0.8168304 ) 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 ) ( -0.8168304 ) 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 ) ( 0.8168304 ) 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 ) ( 0.8168304 ) 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 ) ( -0.8168304 ) 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 ) ( -0.8168304 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1530305), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3060611), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1530305), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3060611), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1530305), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3060611), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1530305), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3060611), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1530305), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3060611), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1530305), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3060611), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1530305), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3060611), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1530305), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3060611), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1530305), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3060611), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1530305), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3060611), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 50353 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 37891 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 268, 26) NL pseudopotentials 0.06 Mb ( 134, 28) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1402) G-vector shells 0.00 Mb ( 612) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 268, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.02 Mb ( 28, 2, 26) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 17.98742, renormalised to 18.00000 Starting wfc are 20 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.0 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.39E-06, avg # of iterations = 6.8 total cpu time spent up to now is 4.3 secs total energy = -194.64554276 Ry Harris-Foulkes estimate = -194.64612476 Ry estimated scf accuracy < 0.00176991 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-06, avg # of iterations = 2.0 total cpu time spent up to now is 5.4 secs total energy = -194.64573848 Ry Harris-Foulkes estimate = -194.64579414 Ry estimated scf accuracy < 0.00020673 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 2.4 total cpu time spent up to now is 6.5 secs total energy = -194.64576387 Ry Harris-Foulkes estimate = -194.64576816 Ry estimated scf accuracy < 0.00001604 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 7.6 secs total energy = -194.64576627 Ry Harris-Foulkes estimate = -194.64576626 Ry estimated scf accuracy < 0.00000006 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-10, avg # of iterations = 3.8 total cpu time spent up to now is 8.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4735 PWs) bands (ev): -51.5156 -51.5156 -51.5140 -51.5140 -23.5594 -23.5594 -23.5449 -23.5449 -23.3883 -23.3883 -23.3707 -23.3707 -23.3662 -23.3662 -23.3660 -23.3660 -1.7559 -1.7559 2.0290 2.0290 2.4177 2.4177 11.3614 11.3622 11.3633 11.6925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1530 ( 4734 PWs) bands (ev): -51.5153 -51.5153 -51.5142 -51.5142 -23.5572 -23.5572 -23.5468 -23.5468 -23.3853 -23.3853 -23.3700 -23.3700 -23.3693 -23.3693 -23.3669 -23.3669 -1.5002 -1.5002 0.5031 0.5031 4.3810 4.3810 9.8468 9.8468 11.5526 11.5536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3061 ( 4758 PWs) bands (ev): -51.5148 -51.5148 -51.5148 -51.5148 -23.5520 -23.5520 -23.5520 -23.5520 -23.3776 -23.3776 -23.3776 -23.3776 -23.3685 -23.3685 -23.3685 -23.3685 -0.7403 -0.7403 -0.7403 -0.7403 6.9363 6.9363 6.9363 6.9363 11.9502 11.9502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4718 PWs) bands (ev): -51.5153 -51.5153 -51.5139 -51.5139 -23.5600 -23.5600 -23.5466 -23.5466 -23.3883 -23.3883 -23.3728 -23.3728 -23.3688 -23.3688 -23.3666 -23.3666 -1.5284 -1.5284 2.2323 2.2323 2.6394 2.6394 8.7539 8.7539 10.2117 10.2117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1530 ( 4723 PWs) bands (ev): -51.5151 -51.5151 -51.5141 -51.5141 -23.5580 -23.5580 -23.5485 -23.5485 -23.3855 -23.3855 -23.3722 -23.3722 -23.3713 -23.3713 -23.3679 -23.3679 -1.2737 -1.2737 0.7213 0.7213 4.5834 4.5834 8.9513 8.9513 10.0144 10.0144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3061 ( 4734 PWs) bands (ev): -51.5146 -51.5146 -51.5146 -51.5146 -23.5532 -23.5532 -23.5532 -23.5532 -23.3785 -23.3785 -23.3785 -23.3785 -23.3701 -23.3701 -23.3701 -23.3701 -0.5169 -0.5169 -0.5169 -0.5169 7.1124 7.1124 7.1124 7.1124 9.6167 9.6167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4706 PWs) bands (ev): -51.5148 -51.5148 -51.5136 -51.5136 -23.5614 -23.5614 -23.5512 -23.5512 -23.3881 -23.3881 -23.3773 -23.3773 -23.3758 -23.3758 -23.3685 -23.3685 -0.8515 -0.8515 2.8438 2.8438 3.2777 3.2777 6.1262 6.1262 9.0953 9.0953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1530 ( 4738 PWs) bands (ev): -51.5147 -51.5147 -51.5138 -51.5138 -23.5600 -23.5600 -23.5528 -23.5528 -23.3864 -23.3864 -23.3781 -23.3781 -23.3758 -23.3758 -23.3698 -23.3698 -0.6000 -0.6000 1.3703 1.3703 5.1313 5.1313 6.4007 6.4007 8.0159 8.0159 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 0.4290 0.4290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3061 ( 4724 PWs) bands (ev): -51.5142 -51.5142 -51.5142 -51.5142 -23.5564 -23.5564 -23.5564 -23.5564 -23.3822 -23.3822 -23.3822 -23.3822 -23.3728 -23.3728 -23.3728 -23.3728 0.1477 0.1477 0.1477 0.1477 6.8323 6.8323 6.8323 6.8323 7.8701 7.8701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 4728 PWs) bands (ev): -51.5143 -51.5143 -51.5134 -51.5134 -23.5626 -23.5626 -23.5567 -23.5567 -23.3883 -23.3883 -23.3834 -23.3834 -23.3802 -23.3802 -23.3710 -23.3710 0.2584 0.2584 3.5513 3.5513 3.8677 3.8677 4.6202 4.6202 7.1719 7.1720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1530 ( 4736 PWs) bands (ev): -51.5142 -51.5142 -51.5136 -51.5136 -23.5619 -23.5619 -23.5576 -23.5576 -23.3883 -23.3883 -23.3848 -23.3848 -23.3780 -23.3780 -23.3717 -23.3717 0.5049 0.5049 2.4216 2.4216 3.9679 3.9679 5.8027 5.8027 6.3121 6.3121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3061 ( 4736 PWs) bands (ev): -51.5139 -51.5139 -51.5139 -51.5139 -23.5598 -23.5598 -23.5598 -23.5598 -23.3871 -23.3871 -23.3871 -23.3871 -23.3742 -23.3742 -23.3742 -23.3742 1.2366 1.2366 1.2366 1.2366 4.6682 4.6682 4.6682 4.6682 8.5946 8.5946 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4730 PWs) bands (ev): -51.5140 -51.5140 -51.5134 -51.5134 -23.5628 -23.5628 -23.5592 -23.5592 -23.3879 -23.3879 -23.3873 -23.3873 -23.3807 -23.3807 -23.3722 -23.3722 1.7213 1.7213 1.8295 1.8295 5.3059 5.3059 5.3121 5.3121 5.7747 5.7747 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 0.0000 0.0000 k = 0.0000-0.5774 0.1530 ( 4716 PWs) bands (ev): -51.5139 -51.5139 -51.5135 -51.5135 -23.5624 -23.5624 -23.5598 -23.5598 -23.3887 -23.3887 -23.3882 -23.3882 -23.3782 -23.3782 -23.3725 -23.3725 1.9513 1.9513 2.0686 2.0686 3.8913 3.8913 4.0404 4.0404 7.5296 7.5298 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 0.0000 0.0000 k = 0.0000-0.5774-0.3061 ( 4736 PWs) bands (ev): -51.5137 -51.5137 -51.5137 -51.5137 -23.5613 -23.5613 -23.5613 -23.5613 -23.3892 -23.3892 -23.3892 -23.3892 -23.3746 -23.3746 -23.3746 -23.3746 2.5276 2.5276 2.5276 2.5276 2.9919 2.9919 2.9919 2.9919 9.0953 9.0958 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 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4737 PWs) bands (ev): -51.5150 -51.5150 -51.5137 -51.5137 -23.5611 -23.5611 -23.5498 -23.5498 -23.3882 -23.3882 -23.3764 -23.3764 -23.3736 -23.3736 -23.3681 -23.3681 -1.0762 -1.0762 2.6398 2.6398 3.0716 3.0716 7.3459 7.3459 7.7676 7.7676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1530 ( 4723 PWs) bands (ev): -51.5148 -51.5148 -51.5139 -51.5139 -23.5594 -23.5594 -23.5515 -23.5515 -23.3860 -23.3860 -23.3761 -23.3761 -23.3748 -23.3748 -23.3694 -23.3694 -0.8236 -0.8236 1.1550 1.1550 4.9725 4.9725 7.5566 7.5566 7.9652 7.9652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3061 ( 4728 PWs) bands (ev): -51.5143 -51.5143 -51.5143 -51.5143 -23.5555 -23.5555 -23.5554 -23.5554 -23.3814 -23.3814 -23.3803 -23.3803 -23.3728 -23.3728 -23.3718 -23.3718 -0.0729 -0.0729 -0.0729 -0.0729 7.3834 7.3834 7.3837 7.3837 8.0778 8.0779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4726 PWs) bands (ev): -51.5144 -51.5144 -51.5135 -51.5135 -23.5623 -23.5623 -23.5548 -23.5548 -23.3878 -23.3878 -23.3811 -23.3811 -23.3795 -23.3795 -23.3709 -23.3709 -0.1829 -0.1829 3.4575 3.4575 3.8293 3.8293 5.1381 5.1381 6.7396 6.7396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1530 ( 4735 PWs) bands (ev): -51.5143 -51.5143 -51.5136 -51.5136 -23.5613 -23.5613 -23.5560 -23.5560 -23.3873 -23.3873 -23.3822 -23.3822 -23.3781 -23.3781 -23.3717 -23.3717 0.0656 0.0656 2.0094 2.0094 5.0975 5.0975 5.9043 5.9043 6.7255 6.7256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3061 ( 4728 PWs) bands (ev): -51.5140 -51.5140 -51.5140 -51.5140 -23.5588 -23.5588 -23.5586 -23.5586 -23.3862 -23.3862 -23.3840 -23.3840 -23.3754 -23.3754 -23.3734 -23.3734 0.8042 0.8042 0.8042 0.8042 5.8634 5.8634 5.8637 5.8637 7.4942 7.4943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 4726 PWs) bands (ev): -51.5140 -51.5140 -51.5134 -51.5134 -23.5628 -23.5628 -23.5590 -23.5590 -23.3877 -23.3877 -23.3858 -23.3858 -23.3815 -23.3815 -23.3733 -23.3733 1.1297 1.1297 2.8227 2.8227 4.6904 4.6904 5.1954 5.1954 6.1709 6.1712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1530 ( 4730 PWs) bands (ev): -51.5139 -51.5139 -51.5135 -51.5135 -23.5624 -23.5624 -23.5597 -23.5597 -23.3888 -23.3888 -23.3867 -23.3867 -23.3791 -23.3790 -23.3735 -23.3735 1.3713 1.3713 2.9479 2.9479 3.4515 3.4515 4.9661 4.9661 6.3773 6.3773 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 0.4105 0.4105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3061 ( 4734 PWs) bands (ev): -51.5137 -51.5137 -51.5137 -51.5137 -23.5613 -23.5613 -23.5610 -23.5610 -23.3898 -23.3898 -23.3873 -23.3873 -23.3766 -23.3766 -23.3743 -23.3743 2.0831 2.0831 2.0832 2.0832 3.8431 3.8431 3.8431 3.8431 7.2068 7.2070 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4721 PWs) bands (ev): -51.5140 -51.5140 -51.5134 -51.5134 -23.5627 -23.5627 -23.5588 -23.5588 -23.3865 -23.3865 -23.3852 -23.3852 -23.3819 -23.3819 -23.3749 -23.3749 0.9134 0.9134 4.1076 4.1076 4.2296 4.2296 4.4846 4.4846 5.5340 5.5340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1530 ( 4723 PWs) bands (ev): -51.5139 -51.5139 -51.5135 -51.5135 -23.5623 -23.5623 -23.5594 -23.5594 -23.3885 -23.3885 -23.3852 -23.3852 -23.3800 -23.3800 -23.3746 -23.3746 1.1567 1.1567 3.0317 3.0317 4.4498 4.4498 4.6892 4.6892 6.3140 6.3140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3061 ( 4728 PWs) bands (ev): -51.5137 -51.5137 -51.5137 -51.5137 -23.5611 -23.5611 -23.5609 -23.5609 -23.3897 -23.3897 -23.3856 -23.3856 -23.3783 -23.3783 -23.3745 -23.3745 1.8773 1.8773 1.8774 1.8774 4.9787 4.9787 4.9790 4.9790 5.6998 5.7001 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 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4712 PWs) bands (ev): -51.5137 -51.5137 -51.5134 -51.5134 -23.5623 -23.5623 -23.5609 -23.5609 -23.3869 -23.3869 -23.3858 -23.3858 -23.3820 -23.3820 -23.3775 -23.3775 2.3453 2.3453 2.4751 2.4751 4.0438 4.0438 5.9130 5.9134 5.9455 6.3085 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 0.0000 0.0000 k = 0.2500 0.5774 0.1530 ( 4712 PWs) bands (ev): -51.5137 -51.5137 -51.5135 -51.5135 -23.5623 -23.5623 -23.5612 -23.5612 -23.3894 -23.3894 -23.3860 -23.3860 -23.3804 -23.3804 -23.3763 -23.3763 2.5734 2.5734 2.7036 2.7036 4.1046 4.1046 4.5101 4.5101 5.0319 5.0319 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 0.0000 0.0000 k = 0.2500 0.5774-0.3061 ( 4716 PWs) bands (ev): -51.5136 -51.5136 -51.5136 -51.5136 -23.5621 -23.5621 -23.5617 -23.5617 -23.3910 -23.3910 -23.3861 -23.3861 -23.3796 -23.3796 -23.3751 -23.3751 3.1314 3.1314 3.1324 3.1324 3.5898 3.5898 3.5907 3.5907 5.2475 5.2476 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 0.0000 0.0000 the Fermi energy is 1.3664 ev ! total energy = -194.64576642 Ry Harris-Foulkes estimate = -194.64576642 Ry estimated scf accuracy < 9.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -185.15540733 Ry hartree contribution = 93.77343533 Ry xc contribution = -29.49772282 Ry ewald contribution = -73.76588055 Ry smearing contrib. (-TS) = -0.00019105 Ry convergence has been achieved in 5 iterations Writing output data file Na.save init_run : 0.59s CPU 0.64s WALL ( 1 calls) electrons : 7.65s CPU 7.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.32s CPU 0.35s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.73s CPU 6.94s WALL ( 6 calls) sum_band : 0.86s CPU 0.90s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls) v_h : 0.01s CPU 0.00s WALL ( 6 calls) v_xc : 0.02s CPU 0.02s WALL ( 6 calls) newd : 0.02s CPU 0.02s WALL ( 6 calls) mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 390 calls) cegterg : 6.59s CPU 6.77s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.02s WALL ( 180 calls) addusdens : 0.02s CPU 0.02s WALL ( 6 calls) Called by *egterg: h_psi : 4.28s CPU 4.50s WALL ( 869 calls) s_psi : 0.04s CPU 0.05s WALL ( 869 calls) g_psi : 0.02s CPU 0.01s WALL ( 659 calls) cdiaghg : 1.98s CPU 1.98s WALL ( 809 calls) cegterg:over : 0.17s CPU 0.17s WALL ( 659 calls) cegterg:upda : 0.15s CPU 0.15s WALL ( 659 calls) cegterg:last : 0.05s CPU 0.06s WALL ( 180 calls) cdiaghg:chol : 0.15s CPU 0.11s WALL ( 809 calls) cdiaghg:inve : 0.01s CPU 0.02s WALL ( 809 calls) cdiaghg:para : 0.15s CPU 0.14s WALL ( 1618 calls) Called by h_psi: h_psi:vloc : 4.16s CPU 4.35s WALL ( 869 calls) h_psi:vnl : 0.11s CPU 0.14s WALL ( 869 calls) add_vuspsi : 0.04s CPU 0.06s WALL ( 869 calls) General routines calbec : 0.08s CPU 0.11s WALL ( 1049 calls) fft : 0.04s CPU 0.04s WALL ( 180 calls) ffts : 0.00s CPU 0.01s WALL ( 48 calls) fftw : 4.66s CPU 4.83s WALL ( 62148 calls) interpolate : 0.01s CPU 0.02s WALL ( 48 calls) Parallel routines fft_scatter : 1.77s CPU 1.84s WALL ( 62376 calls) PWSCF : 9.36s CPU 10.30s WALL This run was terminated on: 20:54:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=