Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 12:58:30 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 25 21 6 1481 1146 184 Max 26 22 7 1495 1165 195 Sum 901 769 225 53597 41617 6749 bravais-lattice index = 14 lattice parameter (alat) = 6.9421 a.u. unit-cell volume = 871.6590 (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)= 6.942097 celldm(2)= 1.000000 celldm(3)= 2.605401 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 2.605401 ) 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 0.383818 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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. # 3 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. # 4 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) As 5.00 74.92160 As( 1.00) Cu 11.00 63.54600 Cu( 1.00) Si 4.00 28.08550 Si( 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 0.1279394), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.1279394), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1279394), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.1279394), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1279394), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.1279394), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.1279394), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.1279394), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.1279394), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.1279394), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.1279394), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.1279394), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.1279394), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.1279394), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.1279394), 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: 53597 G-vectors FFT dimensions: ( 36, 36, 90) Smooth grid: 41617 G-vectors FFT dimensions: ( 32, 32, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 304, 58) NL pseudopotentials 0.45 Mb ( 152, 196) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1495) G-vector shells 0.01 Mb ( 738) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 304, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.35 Mb ( 196, 2, 58) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 47.99365, renormalised to 48.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 42.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 7.9 secs total energy = -328.62879590 Ry Harris-Foulkes estimate = -329.20779487 Ry estimated scf accuracy < 0.68426410 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 4.8 total cpu time spent up to now is 13.7 secs total energy = -326.83577249 Ry Harris-Foulkes estimate = -331.19259256 Ry estimated scf accuracy < 25.04523172 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 5.5 total cpu time spent up to now is 19.9 secs total energy = -329.09905913 Ry Harris-Foulkes estimate = -329.26823501 Ry estimated scf accuracy < 0.52290625 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.0 total cpu time spent up to now is 23.0 secs total energy = -329.15447012 Ry Harris-Foulkes estimate = -329.16082957 Ry estimated scf accuracy < 0.01625685 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-05, avg # of iterations = 6.0 total cpu time spent up to now is 29.6 secs total energy = -329.16387506 Ry Harris-Foulkes estimate = -329.16544826 Ry estimated scf accuracy < 0.00554206 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 2.4 total cpu time spent up to now is 32.7 secs total energy = -329.16411667 Ry Harris-Foulkes estimate = -329.16435214 Ry estimated scf accuracy < 0.00090826 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.89E-06, avg # of iterations = 4.1 total cpu time spent up to now is 36.7 secs total energy = -329.16423080 Ry Harris-Foulkes estimate = -329.16426030 Ry estimated scf accuracy < 0.00004986 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 5.1 total cpu time spent up to now is 42.5 secs total energy = -329.16426158 Ry Harris-Foulkes estimate = -329.16428578 Ry estimated scf accuracy < 0.00007676 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 2.2 total cpu time spent up to now is 45.7 secs total energy = -329.16426847 Ry Harris-Foulkes estimate = -329.16426992 Ry estimated scf accuracy < 0.00000272 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-09, avg # of iterations = 4.1 total cpu time spent up to now is 50.7 secs total energy = -329.16426997 Ry Harris-Foulkes estimate = -329.16427046 Ry estimated scf accuracy < 0.00000144 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 2.1 total cpu time spent up to now is 53.8 secs total energy = -329.16427011 Ry Harris-Foulkes estimate = -329.16427013 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 4.4 total cpu time spent up to now is 59.0 secs total energy = -329.16427014 Ry Harris-Foulkes estimate = -329.16427015 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-11, avg # of iterations = 2.1 total cpu time spent up to now is 62.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5177 PWs) bands (ev): -2.6238 -2.6238 -1.7263 -1.7263 -0.4944 -0.4944 4.0302 4.0302 4.9331 4.9331 5.9833 5.9833 6.0146 6.0146 6.2447 6.2447 6.6207 6.6207 6.9103 6.9103 6.9743 6.9743 7.3287 7.3287 7.4013 7.4013 7.9249 7.9249 7.9715 7.9715 7.9763 7.9763 8.0316 8.0316 8.4500 8.4500 8.4998 8.4998 8.6985 8.6985 8.7972 8.7972 8.8256 8.8256 10.2843 10.2843 10.3961 10.3961 11.6142 11.6142 12.2150 12.2150 12.2970 12.2970 12.4041 12.4041 12.5440 12.5440 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 0.1279 ( 5189 PWs) bands (ev): -2.5489 -2.5489 -1.9086 -1.9086 -0.3257 -0.3257 3.6287 3.6287 5.3575 5.3575 5.9793 5.9793 6.0124 6.0124 6.2447 6.2447 6.5988 6.5988 7.0137 7.0137 7.2373 7.2373 7.3852 7.3852 7.4029 7.4029 7.5844 7.5844 8.0194 8.0194 8.0927 8.0927 8.1032 8.1032 8.3153 8.3153 8.4502 8.4502 8.5073 8.5073 8.6273 8.6273 8.8209 8.8209 10.3973 10.3973 10.5399 10.5399 11.5003 11.5003 12.0167 12.0167 12.2006 12.2006 12.3101 12.3101 12.3903 12.3903 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 ( 5197 PWs) bands (ev): -2.4843 -2.4843 -1.6239 -1.6239 -0.3533 -0.3533 4.1873 4.1873 4.9401 4.9401 5.8498 5.8498 6.0197 6.0197 6.2330 6.2330 6.3029 6.3029 6.5277 6.5277 7.0049 7.0049 7.0252 7.0252 7.2835 7.2835 7.5260 7.5260 7.9474 7.9474 7.9781 7.9781 8.0284 8.0284 8.3141 8.3141 8.3446 8.3446 8.6678 8.6678 8.8867 8.8867 9.6267 9.6267 9.9891 9.9891 10.0764 10.0764 11.6648 11.6648 11.9863 11.9863 12.1742 12.1742 12.3217 12.3217 12.9703 12.9703 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 0.1279 ( 5203 PWs) bands (ev): -2.4155 -2.4155 -1.7857 -1.7857 -0.2075 -0.2075 3.7974 3.7974 5.3734 5.3734 5.8021 5.8021 6.0188 6.0188 6.3004 6.3004 6.3112 6.3112 6.5900 6.5900 6.8004 6.8004 7.1696 7.1696 7.2795 7.2795 7.6822 7.6822 7.9578 7.9578 8.0112 8.0112 8.0640 8.0640 8.2941 8.2941 8.3937 8.3937 8.4834 8.4834 8.8043 8.8043 9.1163 9.1163 10.0830 10.0830 10.3361 10.3361 11.6342 11.6342 11.9341 11.9341 11.9859 11.9859 12.5496 12.5496 12.6101 12.6101 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 ( 5192 PWs) bands (ev): -2.0984 -2.0984 -1.3681 -1.3681 0.0688 0.0688 4.5609 4.5609 4.6258 4.6258 4.7512 4.7512 5.4571 5.4571 6.0772 6.0772 6.2018 6.2018 6.4737 6.4737 6.8383 6.8383 6.9710 6.9710 7.1445 7.1445 7.5894 7.5894 7.7122 7.7122 7.7876 7.7876 7.8006 7.8006 7.9656 7.9656 8.6250 8.6250 8.8681 8.8681 9.1229 9.1229 9.4170 9.4170 9.6418 9.6418 10.1739 10.1739 11.4665 11.4665 11.7814 11.7814 12.0243 12.0243 12.6131 12.6131 12.9282 12.9282 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 0.1279 ( 5187 PWs) bands (ev): -2.0473 -2.0473 -1.4719 -1.4719 0.1490 0.1490 4.1712 4.1712 4.7376 4.7376 5.1527 5.1527 5.3580 5.3580 6.0704 6.0704 6.1542 6.1542 6.4717 6.4717 6.7963 6.7963 7.0066 7.0066 7.1063 7.1063 7.6040 7.6040 7.7225 7.7225 7.7626 7.7626 7.8324 7.8324 8.3788 8.3788 8.5964 8.5964 8.7880 8.7880 8.8428 8.8428 9.2181 9.2181 9.5189 9.5189 10.6693 10.6693 11.3509 11.3509 11.4470 11.4470 12.1503 12.1503 12.3350 12.3350 12.8272 12.8272 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 0.7614 0.7614 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 ( 5204 PWs) bands (ev): -1.5832 -1.5832 -1.1313 -1.1313 0.7719 0.7719 3.0655 3.0655 4.2470 4.2470 4.4302 4.4302 5.5906 5.5906 6.1462 6.1462 6.2340 6.2340 6.6554 6.6554 6.7339 6.7339 6.8539 6.8539 7.0383 7.0383 7.3971 7.3971 7.4861 7.4861 7.5608 7.5608 7.8878 7.8878 8.0483 8.0483 8.6685 8.6685 8.9043 8.9043 9.0864 9.0864 9.2932 9.2932 9.3525 9.3525 9.9715 9.9715 11.0715 11.0715 11.7852 11.7852 12.3419 12.3419 12.6925 12.6925 13.0349 13.0349 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 0.1279 ( 5212 PWs) bands (ev): -1.5571 -1.5571 -1.1662 -1.1662 0.7725 0.7725 3.0190 3.0190 4.4342 4.4342 4.5986 4.5986 5.2589 5.2589 6.1300 6.1300 6.2295 6.2295 6.6523 6.6523 6.7367 6.7367 6.9045 6.9045 7.0763 7.0763 7.3346 7.3346 7.4213 7.4213 7.5382 7.5382 7.6316 7.6316 8.2309 8.2309 8.6658 8.6658 8.7535 8.7535 8.8754 8.8754 9.5683 9.5683 9.6355 9.6355 10.3915 10.3915 11.1074 11.1074 11.3886 11.3886 12.5608 12.5608 12.6950 12.6950 12.7511 12.7511 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 ( 5240 PWs) bands (ev): -1.1789 -1.1789 -1.1789 -1.1789 1.7670 1.7670 1.7670 1.7670 4.0697 4.0697 4.0697 4.0697 6.0835 6.0835 6.0835 6.0835 6.4128 6.4128 6.4128 6.4128 6.8675 6.8675 6.8675 6.8675 7.0827 7.0827 7.0827 7.0827 7.4325 7.4325 7.4325 7.4325 8.2982 8.2982 8.2982 8.2982 8.5520 8.5520 8.5520 8.5520 8.6631 8.6631 8.6631 8.6631 10.2225 10.2225 10.2225 10.2225 10.8312 10.8312 10.8312 10.8312 13.1399 13.1399 13.1399 13.1399 13.4266 13.4268 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 0.1279 ( 5200 PWs) bands (ev): -1.1765 -1.1765 -1.1765 -1.1765 1.7295 1.7295 1.7295 1.7295 4.2348 4.2348 4.2348 4.2348 5.9308 5.9308 5.9308 5.9308 6.4107 6.4107 6.4107 6.4107 6.9247 6.9247 6.9247 6.9247 7.1044 7.1044 7.1044 7.1044 7.4080 7.4080 7.4080 7.4080 7.6358 7.6358 7.6358 7.6358 8.6223 8.6223 8.6223 8.6223 9.3450 9.3450 9.3450 9.3450 10.3389 10.3389 10.3389 10.3389 10.8476 10.8476 10.8476 10.8476 13.0681 13.0681 13.0683 13.0688 13.1409 13.1409 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 0.1250-0.0000 ( 5205 PWs) bands (ev): -2.3509 -2.3509 -1.5289 -1.5289 -0.2109 -0.2109 4.3248 4.3248 4.9978 4.9978 5.7737 5.7737 5.9988 5.9988 6.0468 6.0468 6.3442 6.3442 6.5159 6.5159 6.5528 6.5528 7.0167 7.0167 7.1565 7.1565 7.4725 7.4725 7.5730 7.5730 7.8285 7.8285 7.9236 7.9236 7.9559 7.9559 8.3042 8.3042 8.6242 8.6242 9.3289 9.3289 9.6122 9.6122 10.0383 10.0383 10.0650 10.0650 11.3679 11.3679 11.6725 11.6725 12.5675 12.5675 12.6939 12.6939 12.7649 12.7649 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 0.1279 ( 5180 PWs) bands (ev): -2.2878 -2.2878 -1.6717 -1.6717 -0.0857 -0.0857 3.9547 3.9547 5.4144 5.4144 5.7156 5.7156 5.9982 5.9982 6.0960 6.0960 6.3415 6.3415 6.4344 6.4344 6.6192 6.6192 6.9943 6.9943 7.3658 7.3658 7.4625 7.4625 7.6769 7.6769 7.8260 7.8260 7.8670 7.8670 7.9550 7.9550 8.4952 8.4952 8.6171 8.6171 8.7285 8.7285 9.3905 9.3905 9.6802 9.6802 10.6730 10.6730 11.3388 11.3388 11.8266 11.8266 12.5028 12.5028 12.6996 12.6996 12.7894 12.7894 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 0.7088 0.7088 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 ( 5196 PWs) bands (ev): -1.9836 -1.9836 -1.2930 -1.2930 0.2148 0.2148 4.6113 4.6113 4.7282 4.7282 4.9093 4.9093 5.5002 5.5002 5.9910 5.9910 6.0682 6.0682 6.4887 6.4887 6.6589 6.6589 6.8534 6.8534 7.0707 7.0707 7.3867 7.3867 7.4880 7.4880 7.6345 7.6345 7.7911 7.7911 7.9387 7.9387 8.0187 8.0187 8.6893 8.6893 8.9361 8.9361 9.5703 9.5703 10.0258 10.0258 10.3036 10.3036 11.0210 11.0210 11.5961 11.5961 12.0568 12.0568 12.9472 12.9472 13.0798 13.0798 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 0.1279 ( 5188 PWs) bands (ev): -1.9370 -1.9370 -1.3834 -1.3834 0.2831 0.2831 4.2757 4.2757 4.8459 4.8459 5.1901 5.1901 5.4164 5.4164 5.9972 5.9972 6.0695 6.0695 6.4903 6.4903 6.6944 6.6944 6.8680 6.8680 7.0601 7.0601 7.4097 7.4097 7.5820 7.5820 7.6505 7.6505 7.7344 7.7344 7.8175 7.8175 8.3337 8.3337 8.6714 8.6714 8.8735 8.8735 9.2365 9.2365 9.5045 9.5045 10.6326 10.6326 11.2814 11.2814 11.4290 11.4290 12.5426 12.5426 12.8317 12.8317 12.9903 12.9903 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 0.9793 0.9793 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 ( 5210 PWs) bands (ev): -1.4984 -1.4984 -1.0772 -1.0772 0.9233 0.9233 3.2089 3.2089 4.3805 4.3805 4.4332 4.4332 5.6739 5.6739 6.0841 6.0841 6.1834 6.1834 6.5399 6.5399 6.7064 6.7064 6.8090 6.8090 6.9712 6.9712 7.2041 7.2041 7.4998 7.4998 7.5637 7.5637 7.8697 7.8697 7.9189 7.9189 8.1763 8.1763 8.6380 8.6380 8.7245 8.7245 9.0374 9.0374 9.5381 9.5381 10.2292 10.2292 10.6812 10.6812 12.0639 12.0639 12.5570 12.5570 12.8000 12.8000 12.9658 12.9658 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 0.5713 0.5713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1279 ( 5207 PWs) bands (ev): -1.4746 -1.4746 -1.1082 -1.1082 0.9245 0.9245 3.1539 3.1539 4.5406 4.5406 4.6063 4.6063 5.3337 5.3337 6.1337 6.1337 6.1948 6.1948 6.5043 6.5043 6.7124 6.7124 6.8209 6.8209 6.9611 6.9611 7.2064 7.2064 7.4658 7.4658 7.5567 7.5567 7.6519 7.6519 8.0324 8.0324 8.1924 8.1924 8.6950 8.6950 8.7975 8.7975 8.9958 8.9958 9.7274 9.7274 10.0261 10.0261 10.8982 10.8982 11.8434 11.8434 12.5592 12.5592 12.8055 12.8055 13.0011 13.0011 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 ( 5218 PWs) bands (ev): -1.1232 -1.1232 -1.1224 -1.1224 1.9176 1.9176 1.9239 1.9239 4.1472 4.1472 4.1503 4.1503 6.0925 6.0925 6.1044 6.1044 6.3121 6.3121 6.3198 6.3198 6.8190 6.8190 6.8251 6.8251 6.9995 6.9995 7.0000 7.0000 7.4710 7.4710 7.4870 7.4870 8.0642 8.0642 8.1075 8.1075 8.5135 8.5135 8.5357 8.5357 8.5857 8.5857 8.5868 8.5868 9.4007 9.4007 9.4146 9.4146 11.5101 11.5101 11.5462 11.5462 12.8863 12.8863 12.8930 12.8930 13.0677 13.0677 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 0.1279 ( 5226 PWs) bands (ev): -1.1211 -1.1211 -1.1202 -1.1202 1.8822 1.8822 1.8885 1.8885 4.3015 4.3015 4.3073 4.3073 5.9161 5.9161 5.9348 5.9348 6.3152 6.3152 6.3440 6.3440 6.8123 6.8123 6.8783 6.8783 7.0071 7.0071 7.0320 7.0320 7.4535 7.4535 7.4747 7.4747 7.6886 7.6886 7.7011 7.7011 8.4728 8.4728 8.4834 8.4834 9.0095 9.0095 9.0158 9.0158 9.6371 9.6371 9.6393 9.6393 11.2429 11.2429 11.2586 11.2586 12.7900 12.7900 12.8099 12.8099 13.2508 13.2511 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 ( 5205 PWs) bands (ev): -1.6725 -1.6725 -1.1092 -1.1092 0.6509 0.6509 4.6107 4.6107 4.7299 4.7299 5.3241 5.3241 5.3766 5.3766 5.6362 5.6362 5.7422 5.7422 6.0076 6.0076 6.5792 6.5792 6.6432 6.6432 6.9560 6.9560 7.1721 7.1721 7.2209 7.2209 7.6099 7.6099 7.6709 7.6709 7.7367 7.7367 8.0506 8.0506 8.5103 8.5103 8.6770 8.6770 9.2798 9.2798 9.9403 9.9403 10.0396 10.0396 10.8273 10.8273 11.5511 11.5511 11.8175 11.8175 13.3572 13.3572 13.3980 13.3980 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 0.1279 ( 5210 PWs) bands (ev): -1.6384 -1.6384 -1.1659 -1.1659 0.6886 0.6886 4.4464 4.4464 4.7315 4.7315 5.2454 5.2454 5.3639 5.3639 5.8002 5.8002 6.0072 6.0072 6.1010 6.1010 6.5640 6.5640 6.6265 6.6265 6.8301 6.8301 7.1242 7.1242 7.1739 7.1739 7.6037 7.6037 7.6985 7.6985 7.7448 7.7448 8.1265 8.1265 8.6223 8.6223 8.7015 8.7015 9.1632 9.1632 9.4210 9.4210 9.6916 9.6916 11.2205 11.2205 11.8815 11.8815 12.2128 12.2128 12.9554 12.9554 13.2343 13.2343 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 ( 5219 PWs) bands (ev): -1.2747 -1.2747 -0.9447 -0.9447 1.3714 1.3714 3.5975 3.5975 4.3938 4.3938 4.6490 4.6490 5.8175 5.8175 5.8644 5.8644 5.9260 5.9260 6.0872 6.0872 6.6216 6.6216 6.7288 6.7288 6.8141 6.8141 6.9252 6.9252 7.1287 7.1287 7.5467 7.5467 7.6017 7.6017 7.8372 7.8372 7.9205 7.9205 8.3094 8.3094 8.5949 8.5949 8.9067 8.9067 9.1591 9.1591 9.3097 9.3097 11.4327 11.4327 11.9877 11.9877 12.3363 12.3363 12.9524 12.9524 13.2351 13.2351 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 0.1279 ( 5212 PWs) bands (ev): -1.2570 -1.2570 -0.9659 -0.9659 1.3738 1.3738 3.5286 3.5286 4.4856 4.4856 4.7249 4.7249 5.5113 5.5113 6.0301 6.0301 6.0747 6.0747 6.1531 6.1531 6.5245 6.5245 6.6744 6.6744 6.8247 6.8247 6.9520 6.9520 7.0757 7.0757 7.5686 7.5686 7.6241 7.6241 7.7053 7.7053 8.0798 8.0798 8.4027 8.4027 8.4761 8.4761 8.7331 8.7331 9.1116 9.1116 9.4473 9.4473 11.1294 11.1294 11.8182 11.8182 12.5868 12.5868 13.0489 13.0489 13.4163 13.4163 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 ( 5242 PWs) bands (ev): -0.9808 -0.9808 -0.9794 -0.9794 2.3608 2.3608 2.3717 2.3717 4.2940 4.2940 4.2984 4.2984 5.9948 5.9948 6.0277 6.0277 6.1641 6.1641 6.1654 6.1654 6.6801 6.6801 6.6808 6.6808 6.8113 6.8113 6.8882 6.8882 7.4490 7.4490 7.4742 7.4742 7.5962 7.5962 7.6154 7.6154 7.9083 7.9083 7.9506 7.9506 8.5374 8.5374 8.5644 8.5644 9.0622 9.0622 9.0864 9.0864 11.9688 11.9688 12.0193 12.0193 12.7818 12.7818 12.8232 12.8232 12.9017 12.9017 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 0.1279 ( 5206 PWs) bands (ev): -0.9795 -0.9795 -0.9780 -0.9780 2.3331 2.3331 2.3443 2.3443 4.3964 4.3964 4.3982 4.3982 5.8378 5.8378 5.8762 5.8762 6.2064 6.2064 6.2095 6.2095 6.6913 6.6913 6.7194 6.7194 6.8188 6.8188 6.8819 6.8819 7.4544 7.4544 7.4725 7.4725 7.6118 7.6118 7.6208 7.6208 7.8681 7.8681 7.8913 7.8913 8.4745 8.4745 8.5158 8.5158 9.2867 9.2867 9.2916 9.2916 11.3616 11.3616 11.3649 11.3649 13.0975 13.0975 13.1077 13.1077 13.5230 13.5238 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 ( 5213 PWs) bands (ev): -1.0053 -1.0053 -0.8218 -0.8218 2.0950 2.0950 3.8452 3.8452 4.3039 4.3039 4.5883 4.5883 5.0585 5.0585 5.9136 5.9136 5.9921 5.9921 6.0137 6.0137 6.5634 6.5634 6.6045 6.6045 6.7207 6.7207 6.7564 6.7564 6.9425 6.9425 7.2754 7.2754 7.5216 7.5216 7.6826 7.6826 7.7378 7.7378 7.8267 7.8267 8.6830 8.6830 8.7990 8.7990 8.8303 8.8303 8.9368 8.9368 12.0779 12.0779 12.2038 12.2038 12.6336 12.6336 12.7933 12.7933 13.2793 13.2793 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 0.1279 ( 5212 PWs) bands (ev): -0.9959 -0.9959 -0.8313 -0.8313 2.0963 2.0963 3.8468 3.8468 4.1779 4.1779 4.5861 4.5861 5.3053 5.3053 5.8654 5.8654 5.9942 5.9942 6.1078 6.1078 6.2755 6.2755 6.6171 6.6171 6.6904 6.6904 6.7641 6.7641 7.0797 7.0797 7.2885 7.2885 7.5280 7.5280 7.6843 7.6843 7.8229 7.8229 7.9573 7.9573 8.4406 8.4406 8.6672 8.6672 8.8314 8.8314 9.1200 9.1200 11.4505 11.4505 11.8577 11.8577 12.8379 12.8379 13.1624 13.1624 13.3446 13.3446 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 ( 5194 PWs) bands (ev): -0.8263 -0.8263 -0.8250 -0.8250 3.0298 3.0298 3.0416 3.0416 4.3307 4.3307 4.3425 4.3425 5.5232 5.5232 5.5491 5.5491 6.0166 6.0166 6.0610 6.0610 6.5209 6.5209 6.5284 6.5284 6.6978 6.6978 6.6995 6.6995 6.8568 6.8568 6.9379 6.9379 7.5698 7.5698 7.6155 7.6155 7.7404 7.7404 7.7722 7.7722 8.6337 8.6337 8.6508 8.6508 8.8167 8.8167 8.8441 8.8441 12.3657 12.3657 12.4218 12.4218 13.0963 13.0963 13.1520 13.1520 13.1606 13.1634 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 0.1279 ( 5200 PWs) bands (ev): -0.8256 -0.8256 -0.8243 -0.8243 3.0192 3.0192 3.0316 3.0316 4.3359 4.3359 4.3482 4.3482 5.5891 5.5891 5.6005 5.6005 5.9826 5.9826 5.9999 5.9999 6.3857 6.3857 6.3965 6.3965 6.6121 6.6121 6.6364 6.6364 7.0984 7.0984 7.1486 7.1486 7.6356 7.6356 7.6667 7.6667 7.7731 7.7731 7.7881 7.7881 8.5496 8.5496 8.5770 8.5770 8.8790 8.8790 8.8934 8.8934 11.6626 11.6626 11.6749 11.6749 13.1979 13.1979 13.2156 13.2156 13.7839 13.7841 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 ( 5184 PWs) bands (ev): -0.7576 -0.7576 -0.7576 -0.7576 3.5397 3.5397 3.5397 3.5397 4.3117 4.3117 4.3117 4.3117 4.9619 4.9619 4.9619 4.9619 5.9955 5.9955 5.9955 5.9955 6.4569 6.4569 6.4569 6.4569 6.5716 6.5716 6.5716 6.5716 7.0438 7.0438 7.0438 7.0438 7.4780 7.4780 7.4780 7.4780 7.7058 7.7058 7.7058 7.7058 8.6861 8.6861 8.6861 8.6861 8.7144 8.7144 8.7144 8.7144 12.6908 12.6908 12.6908 12.6908 13.4317 13.4317 13.4317 13.4317 13.6659 13.6659 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 0.1279 ( 5180 PWs) bands (ev): -0.7571 -0.7571 -0.7571 -0.7571 3.5437 3.5437 3.5437 3.5437 4.3045 4.3045 4.3045 4.3045 4.9597 4.9597 4.9597 4.9597 5.9938 5.9938 5.9938 5.9938 6.2574 6.2574 6.2574 6.2574 6.5714 6.5714 6.5714 6.5714 7.3819 7.3819 7.3819 7.3819 7.4868 7.4868 7.4868 7.4868 7.7067 7.7067 7.7067 7.7067 8.6696 8.6696 8.6696 8.6696 8.7259 8.7259 8.7259 8.7259 11.6997 11.6997 11.6997 11.6997 13.7066 13.7066 13.7066 13.7066 13.8288 13.8288 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 10.6851 ev ! total energy = -329.16427015 Ry Harris-Foulkes estimate = -329.16427015 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -205.24455107 Ry hartree contribution = 151.01685027 Ry xc contribution = -137.99473608 Ry ewald contribution = -136.94166344 Ry smearing contrib. (-TS) = -0.00016983 Ry convergence has been achieved in 13 iterations Writing output data file ZrSiCuAs.save init_run : 1.82s CPU 1.91s WALL ( 1 calls) electrons : 56.81s CPU 57.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.61s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 49.06s CPU 49.89s WALL ( 13 calls) sum_band : 6.68s CPU 6.77s WALL ( 13 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.03s CPU 0.04s WALL ( 14 calls) newd : 1.00s CPU 1.03s WALL ( 14 calls) mix_rho : 0.04s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.21s WALL ( 810 calls) cegterg : 46.33s CPU 46.92s WALL ( 390 calls) Called by sum_band: sum_band:bec : 1.74s CPU 1.76s WALL ( 390 calls) addusdens : 0.56s CPU 0.57s WALL ( 13 calls) Called by *egterg: h_psi : 25.42s CPU 25.91s WALL ( 1845 calls) s_psi : 2.55s CPU 2.42s WALL ( 1845 calls) g_psi : 0.06s CPU 0.08s WALL ( 1425 calls) cdiaghg : 13.86s CPU 14.06s WALL ( 1815 calls) cegterg:over : 1.96s CPU 2.03s WALL ( 1425 calls) cegterg:upda : 1.73s CPU 1.73s WALL ( 1425 calls) cegterg:last : 0.64s CPU 0.60s WALL ( 419 calls) cdiaghg:chol : 0.82s CPU 0.83s WALL ( 1815 calls) cdiaghg:inve : 0.52s CPU 0.55s WALL ( 1815 calls) cdiaghg:para : 0.90s CPU 0.93s WALL ( 3630 calls) Called by h_psi: h_psi:vloc : 19.66s CPU 20.00s WALL ( 1845 calls) h_psi:vnl : 5.65s CPU 5.79s WALL ( 1845 calls) add_vuspsi : 2.87s CPU 2.98s WALL ( 1845 calls) General routines calbec : 3.55s CPU 3.65s WALL ( 2235 calls) fft : 0.10s CPU 0.08s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 21.43s CPU 21.68s WALL ( 322976 calls) interpolate : 0.04s CPU 0.04s WALL ( 108 calls) Parallel routines fft_scatter : 10.05s CPU 10.03s WALL ( 323502 calls) PWSCF : 1m 2.42s CPU 1m 4.66s WALL This run was terminated on: 12:59:35 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=