Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:55:29 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 23 20 6 1379 1072 174 Max 24 21 7 1394 1086 180 Sum 861 725 221 49971 38829 6367 bravais-lattice index = 14 lattice parameter (alat) = 6.7408 a.u. unit-cell volume = 811.1012 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.740842 celldm(2)= 1.000000 celldm(3)= 2.648089 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.648089 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.377631 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 PseudoPot. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Zr 4.00 91.22400 Zr( 1.00) Cu 11.00 63.54600 Cu( 1.00) Si 4.00 28.08550 Si( 1.00) P 5.00 30.97380 P( 1.00) 16 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1258769), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.1258769), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1258769), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.1258769), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1258769), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.1258769), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.1258769), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.1258769), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.1258769), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.1258769), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.1258769), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.1258769), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.1258769), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.1258769), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.1258769), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 Dense grid: 49971 G-vectors FFT dimensions: ( 36, 36, 90) Smooth grid: 38829 G-vectors FFT dimensions: ( 32, 32, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 294, 58) NL pseudopotentials 0.53 Mb ( 147, 236) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1392) G-vector shells 0.00 Mb ( 619) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 294, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.42 Mb ( 236, 2, 58) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 47.99379, renormalised to 48.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 42.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 9.4 secs total energy = -315.61806712 Ry Harris-Foulkes estimate = -316.47499484 Ry estimated scf accuracy < 1.00292943 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 4.6 total cpu time spent up to now is 15.6 secs total energy = -313.35260164 Ry Harris-Foulkes estimate = -319.16583473 Ry estimated scf accuracy < 32.64632207 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 5.5 total cpu time spent up to now is 22.1 secs total energy = -316.25830210 Ry Harris-Foulkes estimate = -316.64611475 Ry estimated scf accuracy < 1.20213845 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 2.0 total cpu time spent up to now is 25.5 secs total energy = -316.37926395 Ry Harris-Foulkes estimate = -316.39417773 Ry estimated scf accuracy < 0.04639987 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-05, avg # of iterations = 5.3 total cpu time spent up to now is 31.6 secs total energy = -316.39712372 Ry Harris-Foulkes estimate = -316.39827988 Ry estimated scf accuracy < 0.00299313 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-06, avg # of iterations = 6.1 total cpu time spent up to now is 37.6 secs total energy = -316.39720684 Ry Harris-Foulkes estimate = -316.39822738 Ry estimated scf accuracy < 0.00311371 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-06, avg # of iterations = 2.0 total cpu time spent up to now is 41.1 secs total energy = -316.39768919 Ry Harris-Foulkes estimate = -316.39769599 Ry estimated scf accuracy < 0.00002698 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-08, avg # of iterations = 4.9 total cpu time spent up to now is 47.3 secs total energy = -316.39772400 Ry Harris-Foulkes estimate = -316.39773715 Ry estimated scf accuracy < 0.00005424 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.62E-08, avg # of iterations = 3.2 total cpu time spent up to now is 50.9 secs total energy = -316.39772109 Ry Harris-Foulkes estimate = -316.39772662 Ry estimated scf accuracy < 0.00001208 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 3.7 total cpu time spent up to now is 55.3 secs total energy = -316.39772447 Ry Harris-Foulkes estimate = -316.39772493 Ry estimated scf accuracy < 0.00000151 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-09, avg # of iterations = 2.3 total cpu time spent up to now is 58.7 secs total energy = -316.39772462 Ry Harris-Foulkes estimate = -316.39772466 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 4.2 total cpu time spent up to now is 64.0 secs total energy = -316.39772467 Ry Harris-Foulkes estimate = -316.39772468 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-11, avg # of iterations = 2.2 total cpu time spent up to now is 67.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4873 PWs) bands (ev): -1.9932 -1.9932 -0.7837 -0.7837 -0.3442 -0.3442 4.3540 4.3540 5.0723 5.0723 6.0806 6.0806 6.1444 6.1444 6.3804 6.3804 6.9496 6.9496 7.2592 7.2592 7.3061 7.3061 7.5891 7.5891 7.6291 7.6291 8.3809 8.3809 8.4417 8.4417 8.4630 8.4630 8.6496 8.6496 8.8893 8.8893 9.0018 9.0018 9.1078 9.1078 9.2156 9.2156 9.2571 9.2571 10.8474 10.8474 10.8641 10.8641 12.4664 12.4664 12.9786 12.9786 13.0415 13.0415 13.1755 13.1755 13.2616 13.2616 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 0.0000 0.1259 ( 4836 PWs) bands (ev): -1.8991 -1.8991 -1.1509 -1.1509 -0.0048 -0.0048 3.9722 3.9722 5.4166 5.4166 6.0764 6.0764 6.1417 6.1417 6.3806 6.3806 6.8858 6.8858 7.3196 7.3196 7.5379 7.5379 7.6334 7.6334 7.7394 7.7394 8.2824 8.2824 8.4017 8.4017 8.5932 8.5932 8.6026 8.6026 8.6960 8.6960 8.8896 8.8896 8.9782 8.9782 9.0123 9.0123 9.3849 9.3849 10.9764 10.9764 11.0053 11.0053 12.3350 12.3350 12.5784 12.5784 12.9543 12.9543 13.0649 13.0649 13.1666 13.1666 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 0.1250-0.0000 ( 4871 PWs) bands (ev): -1.8372 -1.8372 -0.6761 -0.6761 -0.1956 -0.1956 4.5180 4.5180 5.1017 5.1017 5.9754 5.9754 6.1415 6.1415 6.4488 6.4488 6.7667 6.7667 6.7842 6.7842 7.3375 7.3375 7.4197 7.4197 7.5288 7.5288 7.8201 7.8201 8.3098 8.3098 8.3777 8.3777 8.4062 8.4062 8.8247 8.8247 8.8543 8.8543 9.1647 9.1647 9.3764 9.3764 10.0911 10.0911 10.5809 10.5809 10.5963 10.5963 12.3636 12.3636 12.7173 12.7173 12.9630 12.9630 13.0237 13.0237 13.4752 13.4752 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 0.1250 0.1259 ( 4854 PWs) bands (ev): -1.7511 -1.7511 -1.0015 -1.0015 0.1000 0.1000 4.1508 4.1508 5.4580 5.4580 5.9371 5.9371 6.1393 6.1393 6.4484 6.4484 6.8147 6.8147 6.8616 6.8616 7.1809 7.1809 7.4734 7.4734 7.5411 7.5411 8.0457 8.0457 8.3194 8.3194 8.4077 8.4077 8.4485 8.4485 8.8406 8.8406 8.8692 8.8692 8.9366 8.9366 9.2589 9.2589 9.6745 9.6745 10.6423 10.6423 10.9136 10.9136 12.3208 12.3208 12.6322 12.6322 12.6946 12.6946 13.2366 13.2366 13.4396 13.4397 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 0.2500-0.0000 ( 4841 PWs) bands (ev): -1.4013 -1.4013 -0.4111 -0.4111 0.2496 0.2496 4.9201 4.9201 4.9872 4.9872 5.1302 5.1302 5.6375 5.6375 6.2081 6.2081 6.3784 6.3784 6.6472 6.6472 7.1669 7.1669 7.2272 7.2272 7.4955 7.4955 7.9627 7.9627 8.0572 8.0572 8.1146 8.1146 8.1608 8.1608 8.4224 8.4224 9.2018 9.2018 9.3661 9.3661 9.6169 9.6169 9.9844 9.9844 10.1890 10.1890 10.5899 10.5899 12.1341 12.1341 12.4565 12.4565 12.7474 12.7474 13.1471 13.1471 13.6175 13.6178 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 0.2500 0.1259 ( 4862 PWs) bands (ev): -1.3389 -1.3389 -0.6083 -0.6083 0.4115 0.4115 4.5846 4.5846 5.1591 5.1591 5.3990 5.3990 5.5544 5.5544 6.2056 6.2056 6.3466 6.3466 6.6451 6.6451 7.1010 7.1010 7.2481 7.2481 7.4158 7.4158 7.9885 7.9885 8.0765 8.0765 8.1463 8.1463 8.1870 8.1870 8.8024 8.8024 9.1887 9.1887 9.2543 9.2543 9.3375 9.3375 9.7552 9.7552 10.0652 10.0652 11.2224 11.2224 11.9618 11.9618 11.9942 11.9942 12.9291 12.9291 13.0806 13.0806 13.4433 13.4433 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 0.9390 0.9390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.0000 ( 4851 PWs) bands (ev): -0.8033 -0.8033 -0.1855 -0.1855 0.9958 0.9958 3.4594 3.4594 4.5583 4.5583 4.7968 4.7968 5.8299 5.8299 6.3055 6.3055 6.4088 6.4088 6.8714 6.8714 6.9527 6.9527 7.1629 7.1629 7.4127 7.4127 7.6985 7.6985 7.8112 7.8112 7.8839 7.8839 8.3099 8.3099 8.4159 8.4159 9.2190 9.2190 9.4604 9.4604 9.5580 9.5580 9.7881 9.7881 9.9179 9.9179 10.4384 10.4384 11.7394 11.7394 12.3383 12.3383 13.1808 13.1808 13.5031 13.5031 13.6973 13.6973 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 0.3750 0.1259 ( 4858 PWs) bands (ev): -0.7739 -0.7739 -0.2332 -0.2332 1.0032 1.0032 3.4274 3.4274 4.7415 4.7415 4.9052 4.9052 5.5820 5.5820 6.2992 6.2992 6.4031 6.4031 6.8681 6.8681 6.9528 6.9528 7.2123 7.2123 7.4257 7.4257 7.6639 7.6639 7.7460 7.7460 7.8666 7.8666 7.9492 7.9492 8.7242 8.7242 9.2089 9.2089 9.3029 9.3029 9.3207 9.3207 10.1133 10.1133 10.1405 10.1405 10.8109 10.8109 11.7636 11.7636 11.9323 11.9323 13.2544 13.2544 13.4094 13.4094 13.5275 13.5275 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 = 0.0000-0.5000 0.0000 ( 4864 PWs) bands (ev): -0.2993 -0.2993 -0.2993 -0.2993 2.0627 2.0627 2.0627 2.0627 4.4249 4.4249 4.4249 4.4249 6.2962 6.2962 6.2962 6.2962 6.6048 6.6048 6.6048 6.6048 7.1837 7.1837 7.1837 7.1837 7.3498 7.3498 7.3498 7.3498 7.7301 7.7301 7.7301 7.7301 8.7552 8.7552 8.7552 8.7552 8.9809 8.9809 8.9809 8.9809 9.2107 9.2107 9.2107 9.2107 10.8438 10.8438 10.8438 10.8438 11.3589 11.3589 11.3589 11.3589 13.8424 13.8424 13.8424 13.8424 14.0440 14.0440 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1259 ( 4834 PWs) bands (ev): -0.2958 -0.2958 -0.2958 -0.2958 2.0289 2.0289 2.0289 2.0289 4.5579 4.5579 4.5579 4.5579 6.2059 6.2059 6.2059 6.2059 6.6010 6.6010 6.6010 6.6010 7.2266 7.2266 7.2266 7.2266 7.3894 7.3894 7.3894 7.3894 7.7205 7.7205 7.7205 7.7205 8.0360 8.0360 8.0360 8.0360 9.1690 9.1690 9.1690 9.1690 9.7824 9.7824 9.7824 9.7824 10.9715 10.9715 10.9715 10.9715 11.3094 11.3094 11.3094 11.3094 13.6041 13.6041 13.6041 13.6041 13.8958 13.8958 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 0.0251 0.0251 0.0251 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 4853 PWs) bands (ev): -1.6871 -1.6871 -0.5762 -0.5762 -0.0456 -0.0456 4.6624 4.6624 5.1738 5.1738 5.8954 5.8954 6.1466 6.1466 6.4938 6.4938 6.5731 6.5731 6.8342 6.8342 6.8879 6.8879 7.3748 7.3748 7.5158 7.5158 7.7644 7.7644 7.9567 7.9567 8.1985 8.1985 8.2884 8.2884 8.3212 8.3212 8.8146 8.8146 9.0917 9.0917 9.9325 9.9325 9.9694 9.9694 10.5829 10.5829 10.6665 10.6665 11.9864 11.9864 12.1679 12.1679 13.3551 13.3551 13.3746 13.3746 13.7687 13.7687 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 0.1250 0.1259 ( 4863 PWs) bands (ev): -1.6087 -1.6087 -0.8608 -0.8608 0.2084 0.2084 4.3172 4.3172 5.5216 5.5216 5.8436 5.8436 6.1437 6.1437 6.4944 6.4944 6.6226 6.6226 6.8209 6.8209 6.8948 6.8948 7.2723 7.2723 7.7425 7.7425 7.8107 7.8107 8.0616 8.0616 8.1890 8.1890 8.2728 8.2728 8.3330 8.3330 8.9813 8.9813 9.0862 9.0862 9.1785 9.1785 9.9329 9.9329 10.1985 10.1985 11.3063 11.3063 11.9429 11.9429 12.4158 12.4158 13.1918 13.1918 13.3055 13.3055 13.7009 13.7009 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 0.0314 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 4856 PWs) bands (ev): -1.2697 -1.2697 -0.3316 -0.3316 0.4041 0.4041 4.9682 4.9682 5.1528 5.1528 5.2531 5.2531 5.6677 5.6677 6.1661 6.1661 6.2427 6.2427 6.6654 6.6654 6.9267 6.9267 7.2712 7.2712 7.4391 7.4391 7.6940 7.6940 7.8503 7.8503 8.0022 8.0022 8.1428 8.1428 8.3172 8.3172 8.4968 8.4968 9.1649 9.1649 9.5069 9.5069 10.1131 10.1131 10.4165 10.4165 10.7912 10.7912 11.6178 11.6178 12.1749 12.1749 12.7823 12.7823 13.6300 13.6300 13.7430 13.7430 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 0.2500 0.1259 ( 4856 PWs) bands (ev): -1.2133 -1.2133 -0.4983 -0.4983 0.5382 0.5382 4.6915 4.6915 5.2782 5.2782 5.4619 5.4619 5.6074 5.6074 6.1624 6.1624 6.2420 6.2420 6.6665 6.6665 6.9731 6.9731 7.1711 7.1711 7.4160 7.4160 7.7515 7.7515 7.9734 7.9734 8.0711 8.0711 8.1210 8.1210 8.1923 8.1923 8.7711 8.7711 9.1469 9.1469 9.4053 9.4053 9.7471 9.7471 9.9820 9.9820 11.1257 11.1257 11.9232 11.9232 12.0482 12.0482 13.2162 13.2162 13.5100 13.5100 13.7027 13.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.0000 ( 4831 PWs) bands (ev): -0.7029 -0.7029 -0.1255 -0.1255 1.1572 1.1572 3.6159 3.6159 4.6816 4.6816 4.7803 4.7803 5.9114 5.9114 6.2598 6.2598 6.3742 6.3742 6.7854 6.7854 6.9316 6.9316 7.1244 7.1244 7.3295 7.3295 7.4875 7.4875 7.8472 7.8472 7.8937 7.8937 8.2844 8.2844 8.3523 8.3523 8.6436 8.6436 9.1147 9.1147 9.2572 9.2572 9.5501 9.5501 9.9858 9.9858 10.8240 10.8240 11.1519 11.1519 12.7122 12.7122 13.2030 13.2030 13.5373 13.5374 13.6791 13.6792 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1259 ( 4834 PWs) bands (ev): -0.6761 -0.6761 -0.1670 -0.1670 1.1638 1.1638 3.5708 3.5708 4.8408 4.8408 4.9018 4.9018 5.6567 5.6567 6.2972 6.2972 6.3881 6.3881 6.7599 6.7599 6.9320 6.9320 7.1255 7.1255 7.2836 7.2836 7.5038 7.5038 7.8305 7.8305 7.8933 7.8933 7.9855 7.9855 8.5629 8.5629 8.6298 8.6298 9.2534 9.2534 9.2930 9.2930 9.4667 9.4667 10.2251 10.2251 10.4471 10.4471 11.5150 11.5150 12.4281 12.4281 13.1111 13.1111 13.5392 13.5392 13.8058 13.8058 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 = 0.1250-0.5000 0.0000 ( 4828 PWs) bands (ev): -0.2328 -0.2328 -0.2309 -0.2309 2.2246 2.2246 2.2308 2.2308 4.4792 4.4792 4.4874 4.4874 6.3193 6.3193 6.3259 6.3259 6.5281 6.5281 6.5384 6.5384 7.0947 7.0947 7.1305 7.1305 7.2591 7.2591 7.2809 7.2809 7.7888 7.7888 7.7974 7.7974 8.4930 8.4930 8.5530 8.5530 8.9654 8.9654 8.9875 8.9875 9.1360 9.1360 9.1460 9.1460 9.9193 9.9193 9.9392 9.9392 12.0381 12.0381 12.0820 12.0820 13.5967 13.5968 13.6155 13.6155 13.6754 13.6755 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 = 0.1250-0.5000 0.1259 ( 4842 PWs) bands (ev): -0.2297 -0.2297 -0.2278 -0.2278 2.1916 2.1916 2.1978 2.1978 4.6075 4.6075 4.6161 4.6161 6.2154 6.2154 6.2260 6.2260 6.5047 6.5047 6.5532 6.5532 7.0760 7.0760 7.1604 7.1604 7.2836 7.2836 7.3281 7.3281 7.7832 7.7832 7.7939 7.7939 8.0720 8.0720 8.0927 8.0927 9.0364 9.0364 9.0504 9.0504 9.5018 9.5018 9.5092 9.5092 10.0989 10.0989 10.1136 10.1136 11.7736 11.7736 11.7896 11.7896 13.4049 13.4049 13.4221 13.4221 13.9804 13.9808 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 = 0.2500 0.2500-0.0000 ( 4835 PWs) bands (ev): -0.9093 -0.9093 -0.1391 -0.1391 0.8667 0.8667 4.9380 4.9380 5.3385 5.3385 5.5829 5.5829 5.5933 5.5933 5.8199 5.8199 6.1170 6.1170 6.2230 6.2230 6.7701 6.7701 6.8840 6.8840 7.2949 7.2949 7.4495 7.4495 7.5703 7.5703 7.9442 7.9442 8.0131 8.0131 8.0701 8.0701 8.5259 8.5259 9.0574 9.0574 9.1664 9.1664 9.8455 9.8455 10.2719 10.2719 10.6218 10.6218 11.3233 11.3233 12.1983 12.1983 12.5007 12.5007 14.0588 14.0588 14.1482 14.1482 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 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1259 ( 4853 PWs) bands (ev): -0.8692 -0.8692 -0.2318 -0.2318 0.9335 0.9335 4.8126 4.8126 5.3386 5.3386 5.4811 5.4811 5.5898 5.5898 5.9666 5.9666 6.2232 6.2232 6.4124 6.4124 6.7804 6.7804 6.8862 6.8862 7.1350 7.1350 7.4392 7.4392 7.4849 7.4849 7.9409 7.9409 8.0604 8.0604 8.1617 8.1617 8.5716 8.5716 9.1135 9.1135 9.1909 9.1909 9.7379 9.7379 9.8148 9.8148 10.2370 10.2370 11.8061 11.8061 12.5490 12.5490 12.8756 12.8756 13.6614 13.6614 13.7569 13.7569 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 = 0.2500 0.3750-0.0000 ( 4843 PWs) bands (ev): -0.4350 -0.4350 0.0211 0.0211 1.6363 1.6363 4.0509 4.0509 4.6894 4.6894 4.8960 4.8960 6.0827 6.0827 6.1189 6.1189 6.3183 6.3183 6.3374 6.3374 6.8435 6.8435 6.9755 6.9755 7.0887 7.0887 7.1825 7.1825 7.4701 7.4701 7.8774 7.8774 7.9411 7.9411 8.2067 8.2067 8.3494 8.3494 8.8682 8.8682 9.0615 9.0615 9.4531 9.4531 9.6839 9.6839 9.7271 9.7271 11.9517 11.9517 12.6702 12.6702 13.0254 13.0254 13.4742 13.4742 13.9419 13.9419 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 = 0.2500 0.3750 0.1259 ( 4836 PWs) bands (ev): -0.4153 -0.4153 -0.0057 -0.0057 1.6418 1.6418 3.9698 3.9698 4.7925 4.7925 4.9635 4.9635 5.8336 5.8336 6.2867 6.2867 6.3258 6.3258 6.4678 6.4678 6.7997 6.7997 6.9095 6.9095 7.0502 7.0502 7.2118 7.2118 7.4344 7.4344 7.8890 7.8890 7.9828 7.9828 8.1076 8.1076 8.5072 8.5072 8.8745 8.8745 8.9989 8.9989 9.3263 9.3263 9.5804 9.5804 9.8567 9.8567 11.7341 11.7341 12.4641 12.4641 13.2988 13.2988 13.5880 13.5880 14.1918 14.1918 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 = 0.2500-0.5000 0.0000 ( 4830 PWs) bands (ev): -0.0606 -0.0606 -0.0577 -0.0577 2.7031 2.7031 2.7139 2.7139 4.5639 4.5639 4.5694 4.5694 6.3117 6.3117 6.3173 6.3173 6.3998 6.3998 6.4372 6.4372 6.9553 6.9553 6.9612 6.9612 7.0404 7.0404 7.1083 7.1083 7.8500 7.8500 7.8528 7.8528 8.0096 8.0096 8.0144 8.0144 8.2889 8.2889 8.3440 8.3440 9.0467 9.0467 9.0713 9.0713 9.5250 9.5250 9.5895 9.5895 12.5799 12.5799 12.6324 12.6324 13.4015 13.4015 13.4570 13.4570 13.5423 13.5423 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 = 0.2500-0.5000 0.1259 ( 4828 PWs) bands (ev): -0.0586 -0.0586 -0.0557 -0.0557 2.6752 2.6752 2.6860 2.6860 4.6521 4.6521 4.6574 4.6574 6.1956 6.1956 6.2059 6.2059 6.4126 6.4126 6.4641 6.4641 6.9340 6.9340 6.9885 6.9885 7.0718 7.0718 7.1070 7.1070 7.8761 7.8761 7.8796 7.8796 7.9791 7.9791 7.9813 7.9813 8.2627 8.2627 8.2948 8.2948 9.0378 9.0378 9.0775 9.0775 9.6958 9.6958 9.7300 9.7300 11.9726 11.9726 11.9854 11.9854 13.8098 13.8098 13.8252 13.8252 14.1301 14.1335 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 = 0.3750 0.3750-0.0000 ( 4820 PWs) bands (ev): -0.1034 -0.1034 0.1533 0.1533 2.4158 2.4158 4.3746 4.3746 4.5456 4.5456 4.8112 4.8112 5.3542 5.3542 6.2315 6.2315 6.2686 6.2686 6.2987 6.2987 6.8049 6.8049 6.8613 6.8613 6.9824 6.9824 6.9975 6.9975 7.1585 7.1585 7.7391 7.7391 7.8329 7.8329 8.0256 8.0256 8.1087 8.1087 8.2169 8.2169 9.1641 9.1641 9.2688 9.2688 9.4163 9.4163 9.4512 9.4512 12.7700 12.7700 12.8212 12.8212 13.3796 13.3796 13.4217 13.4217 13.8141 13.8141 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 = 0.3750 0.3750 0.1259 ( 4834 PWs) bands (ev): -0.0928 -0.0928 0.1422 0.1422 2.4193 2.4193 4.3937 4.3937 4.4320 4.4320 4.7835 4.7835 5.5615 5.5615 6.2100 6.2100 6.3055 6.3055 6.3517 6.3517 6.5434 6.5434 6.8537 6.8537 6.9356 6.9356 7.0068 7.0068 7.3161 7.3161 7.7246 7.7246 7.8392 7.8392 8.0249 8.0249 8.2075 8.2075 8.3750 8.3750 8.9206 8.9206 9.1862 9.1862 9.4216 9.4216 9.5459 9.5459 12.1211 12.1211 12.5151 12.5151 13.6020 13.6020 13.8427 13.8427 14.1488 14.1488 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 = 0.3750-0.5000 0.0000 ( 4816 PWs) bands (ev): 0.1294 0.1294 0.1317 0.1317 3.4413 3.4413 3.4527 3.4527 4.5416 4.5416 4.5451 4.5451 5.8902 5.8902 5.8963 5.8963 6.3472 6.3472 6.3562 6.3562 6.7776 6.7776 6.7810 6.7810 6.9824 6.9824 6.9861 6.9861 7.0744 7.0744 7.1525 7.1525 7.8906 7.8906 7.9384 7.9384 8.0916 8.0916 8.1280 8.1280 9.2031 9.2031 9.2229 9.2229 9.3098 9.3098 9.3501 9.3501 13.0958 13.0958 13.1531 13.1531 13.6613 13.6613 13.7098 13.7098 13.8241 13.8246 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 = 0.3750-0.5000 0.1259 ( 4840 PWs) bands (ev): 0.1304 0.1304 0.1327 0.1327 3.4308 3.4308 3.4431 3.4431 4.5479 4.5479 4.5501 4.5501 5.9394 5.9394 5.9467 5.9467 6.3051 6.3051 6.3127 6.3127 6.6627 6.6627 6.6663 6.6663 6.8457 6.8457 6.8813 6.8813 7.3433 7.3433 7.3857 7.3857 7.9509 7.9509 7.9942 7.9942 8.1133 8.1133 8.1413 8.1413 9.1689 9.1689 9.1964 9.1964 9.3208 9.3208 9.3511 9.3511 12.3298 12.3298 12.3415 12.3415 13.9264 13.9264 13.9437 13.9438 14.5283 14.5292 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 =-0.5000-0.5000 0.0000 ( 4828 PWs) bands (ev): 0.2153 0.2153 0.2153 0.2153 4.0412 4.0412 4.0412 4.0412 4.5317 4.5317 4.5317 4.5317 5.2099 5.2099 5.2099 5.2099 6.3254 6.3254 6.3254 6.3254 6.7070 6.7070 6.7070 6.7070 6.8000 6.8000 6.8000 6.8000 7.2616 7.2616 7.2616 7.2616 7.7915 7.7915 7.7915 7.7915 8.0490 8.0490 8.0490 8.0490 9.1918 9.1918 9.1918 9.1918 9.3301 9.3301 9.3301 9.3301 13.4074 13.4074 13.4074 13.4074 13.9560 13.9560 13.9560 13.9560 14.3301 14.3301 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 =-0.5000-0.5000 0.1259 ( 4824 PWs) bands (ev): 0.2160 0.2160 0.2160 0.2160 4.0693 4.0693 4.0693 4.0693 4.4902 4.4902 4.4902 4.4902 5.2133 5.2133 5.2133 5.2133 6.3403 6.3403 6.3403 6.3403 6.4886 6.4886 6.4886 6.4886 6.7977 6.7977 6.7977 6.7977 7.5952 7.5952 7.5952 7.5952 7.8003 7.8003 7.8003 7.8003 8.0496 8.0496 8.0496 8.0496 9.1834 9.1834 9.1834 9.1834 9.3293 9.3293 9.3293 9.3293 12.3440 12.3440 12.3440 12.3440 14.3686 14.3686 14.3686 14.3686 14.8922 14.8923 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 the Fermi energy is 11.2596 ev ! total energy = -316.39772467 Ry Harris-Foulkes estimate = -316.39772468 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -215.35438340 Ry hartree contribution = 156.73953066 Ry xc contribution = -123.83421180 Ry ewald contribution = -133.94861680 Ry smearing contrib. (-TS) = -0.00004334 Ry convergence has been achieved in 13 iterations Writing output data file ZrSiCuP.save init_run : 1.95s CPU 2.06s WALL ( 1 calls) electrons : 60.71s CPU 62.24s WALL ( 1 calls) Called by init_run: wfcinit : 1.65s CPU 1.72s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 51.55s CPU 52.89s WALL ( 13 calls) sum_band : 7.76s CPU 7.83s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 1.40s CPU 1.41s WALL ( 14 calls) mix_rho : 0.04s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.25s WALL ( 810 calls) cegterg : 48.12s CPU 48.89s WALL ( 390 calls) Called by sum_band: sum_band:bec : 2.56s CPU 2.54s WALL ( 390 calls) addusdens : 0.73s CPU 0.74s WALL ( 13 calls) Called by *egterg: h_psi : 26.89s CPU 27.47s WALL ( 1901 calls) s_psi : 3.07s CPU 3.16s WALL ( 1901 calls) g_psi : 0.08s CPU 0.08s WALL ( 1481 calls) cdiaghg : 13.99s CPU 14.20s WALL ( 1871 calls) cegterg:over : 2.00s CPU 1.99s WALL ( 1481 calls) cegterg:upda : 1.61s CPU 1.63s WALL ( 1481 calls) cegterg:last : 0.64s CPU 0.62s WALL ( 431 calls) cdiaghg:chol : 0.78s CPU 0.83s WALL ( 1871 calls) cdiaghg:inve : 0.57s CPU 0.55s WALL ( 1871 calls) cdiaghg:para : 0.92s CPU 0.92s WALL ( 3742 calls) Called by h_psi: h_psi:vloc : 19.74s CPU 20.29s WALL ( 1901 calls) h_psi:vnl : 7.03s CPU 7.09s WALL ( 1901 calls) add_vuspsi : 3.84s CPU 3.87s WALL ( 1901 calls) General routines calbec : 4.16s CPU 4.19s WALL ( 2291 calls) fft : 0.10s CPU 0.10s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 21.33s CPU 21.91s WALL ( 326008 calls) interpolate : 0.04s CPU 0.04s WALL ( 108 calls) Parallel routines fft_scatter : 9.83s CPU 10.19s WALL ( 326534 calls) PWSCF : 1m 6.86s CPU 1m11.06s WALL This run was terminated on: 17:56:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=