Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:53:24 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 52 43 12 3126 2347 342 Max 53 44 13 3137 2370 347 Sum 1901 1581 437 112757 84861 12383 bravais-lattice index = 14 lattice parameter (alat) = 8.5983 a.u. unit-cell volume = 1144.4688 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.598253 celldm(2)= 1.000000 celldm(3)= 1.800418 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 1.800418 ) 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 0.555427 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) Cu 11.00 63.54600 Cu( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1851422), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1851422), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1851422), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1851422), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1851422), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1851422), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 112757 G-vectors FFT dimensions: ( 50, 50, 90) Smooth grid: 84861 G-vectors FFT dimensions: ( 45, 45, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 592, 88) NL pseudopotentials 0.75 Mb ( 296, 166) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 3137) G-vector shells 0.01 Mb ( 1517) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 592, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.45 Mb ( 166, 2, 88) Arrays for rho mixing 0.92 Mb ( 7500, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.96828, renormalised to 74.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 67.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 8.5 secs total energy = -694.54119697 Ry Harris-Foulkes estimate = -696.06524497 Ry estimated scf accuracy < 1.93711780 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 4.3 total cpu time spent up to now is 13.3 secs total energy = -694.06988423 Ry Harris-Foulkes estimate = -696.86261341 Ry estimated scf accuracy < 7.62014466 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 3.8 total cpu time spent up to now is 17.5 secs total energy = -695.53715605 Ry Harris-Foulkes estimate = -695.62821626 Ry estimated scf accuracy < 0.33635214 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 2.6 total cpu time spent up to now is 21.1 secs total energy = -695.55824138 Ry Harris-Foulkes estimate = -695.58291150 Ry estimated scf accuracy < 0.10327824 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.5 total cpu time spent up to now is 24.5 secs total energy = -695.55099900 Ry Harris-Foulkes estimate = -695.56634833 Ry estimated scf accuracy < 0.03335720 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-05, avg # of iterations = 3.9 total cpu time spent up to now is 28.8 secs total energy = -695.55861356 Ry Harris-Foulkes estimate = -695.56032415 Ry estimated scf accuracy < 0.00509449 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-06, avg # of iterations = 4.2 total cpu time spent up to now is 32.7 secs total energy = -695.55898292 Ry Harris-Foulkes estimate = -695.55917721 Ry estimated scf accuracy < 0.00050943 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-07, avg # of iterations = 3.5 total cpu time spent up to now is 36.6 secs total energy = -695.55906125 Ry Harris-Foulkes estimate = -695.55906405 Ry estimated scf accuracy < 0.00000784 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.3 total cpu time spent up to now is 41.1 secs total energy = -695.55906467 Ry Harris-Foulkes estimate = -695.55906469 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-10, avg # of iterations = 2.6 total cpu time spent up to now is 44.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10625 PWs) bands (ev): -48.0628 -48.0628 -47.6626 -47.6626 -47.6625 -47.6625 -47.6527 -47.6527 -47.6526 -47.6526 -20.1382 -20.1382 -19.9831 -19.9831 -19.9270 -19.9270 -19.7507 -19.7507 -19.7433 -19.7433 -19.7246 -19.7246 -19.7133 -19.7133 -19.5915 -19.5915 -19.5860 -19.5860 -19.5786 -19.5786 -19.5726 -19.5726 -19.5099 -19.5099 -19.5020 -19.5020 -19.4711 -19.4711 -19.4674 -19.4674 -13.4875 -13.4875 -13.1792 -13.1792 -7.5846 -7.5846 -1.0741 -1.0741 0.2820 0.2820 0.3340 0.3340 0.7296 0.7296 1.1629 1.1629 1.1857 1.1857 1.4337 1.4337 1.6681 1.6681 1.7898 1.7898 2.0414 2.0414 2.3100 2.3100 2.3562 2.3562 3.1537 3.1537 3.2378 3.2378 4.8318 4.8318 7.0815 7.0815 7.8412 7.8412 8.2962 8.2962 9.3840 9.3840 9.5691 9.5691 9.6208 9.6208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1851 ( 10592 PWs) bands (ev): -48.0628 -48.0628 -47.6626 -47.6626 -47.6625 -47.6625 -47.6527 -47.6527 -47.6525 -47.6525 -20.1381 -20.1381 -19.9831 -19.9831 -19.9271 -19.9271 -19.7500 -19.7500 -19.7437 -19.7437 -19.7234 -19.7234 -19.7144 -19.7144 -19.5908 -19.5908 -19.5866 -19.5866 -19.5775 -19.5775 -19.5735 -19.5735 -19.5095 -19.5095 -19.5024 -19.5024 -19.4710 -19.4710 -19.4674 -19.4674 -13.4589 -13.4589 -13.2099 -13.2099 -7.5835 -7.5835 -1.0037 -1.0037 0.2686 0.2686 0.3196 0.3196 0.6685 0.6685 1.2270 1.2270 1.2395 1.2395 1.2507 1.2507 1.7890 1.7890 1.7901 1.7901 2.0412 2.0412 2.1899 2.1899 2.2410 2.2410 3.2288 3.2288 3.3093 3.3093 5.3056 5.3056 6.3979 6.3979 7.5904 7.5904 8.3371 8.3371 9.5790 9.5790 9.6297 9.6297 10.4731 10.4731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 10583 PWs) bands (ev): -48.0627 -48.0627 -47.6616 -47.6616 -47.6616 -47.6616 -47.6536 -47.6536 -47.6534 -47.6534 -20.1390 -20.1390 -19.9837 -19.9837 -19.9319 -19.9319 -19.7464 -19.7464 -19.7412 -19.7412 -19.7249 -19.7249 -19.7159 -19.7159 -19.5881 -19.5881 -19.5834 -19.5834 -19.5776 -19.5776 -19.5730 -19.5730 -19.5130 -19.5130 -19.5059 -19.5059 -19.4788 -19.4788 -19.4767 -19.4767 -13.4580 -13.4580 -13.1509 -13.1509 -7.5517 -7.5517 -1.0871 -1.0871 0.1744 0.1744 0.3152 0.3152 0.7907 0.7907 0.9412 0.9412 1.2107 1.2107 1.6303 1.6303 1.6996 1.6996 1.8129 1.8129 1.8746 1.8746 2.0452 2.0452 2.3240 2.3240 3.1586 3.1586 3.2405 3.2405 5.2259 5.2259 7.1131 7.1131 7.9888 7.9888 8.2547 8.2547 9.0857 9.0857 9.4086 9.4086 9.7575 9.7575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1851 ( 10597 PWs) bands (ev): -48.0627 -48.0627 -47.6616 -47.6616 -47.6615 -47.6615 -47.6536 -47.6536 -47.6535 -47.6535 -20.1390 -20.1390 -19.9837 -19.9837 -19.9320 -19.9320 -19.7462 -19.7462 -19.7415 -19.7415 -19.7242 -19.7242 -19.7166 -19.7166 -19.5877 -19.5877 -19.5839 -19.5839 -19.5769 -19.5769 -19.5738 -19.5738 -19.5130 -19.5130 -19.5059 -19.5059 -19.4788 -19.4788 -19.4766 -19.4766 -13.4302 -13.4302 -13.1808 -13.1808 -7.5509 -7.5509 -0.9969 -0.9969 0.1986 0.1986 0.3072 0.3072 0.5915 0.5915 0.8478 0.8478 1.2567 1.2567 1.6104 1.6104 1.7989 1.7989 1.8504 1.8504 1.9346 1.9346 2.0454 2.0454 2.2434 2.2434 3.1529 3.1529 3.2639 3.2639 5.5654 5.5654 6.6447 6.6447 7.7638 7.7638 8.1886 8.1886 8.9364 8.9364 9.7902 9.7902 10.2791 10.2792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 10610 PWs) bands (ev): -48.0626 -48.0626 -47.6592 -47.6592 -47.6591 -47.6591 -47.6561 -47.6561 -47.6559 -47.6559 -20.1404 -20.1404 -19.9847 -19.9847 -19.9397 -19.9397 -19.7390 -19.7390 -19.7350 -19.7350 -19.7299 -19.7299 -19.7200 -19.7200 -19.5827 -19.5827 -19.5781 -19.5781 -19.5760 -19.5760 -19.5743 -19.5743 -19.5214 -19.5214 -19.5089 -19.5089 -19.4950 -19.4950 -19.4894 -19.4894 -13.4100 -13.4100 -13.1049 -13.1049 -7.4967 -7.4967 -1.1177 -1.1177 0.0029 0.0029 0.3173 0.3173 0.7215 0.7215 0.8614 0.8614 1.2371 1.2371 1.2735 1.2735 1.7445 1.7445 1.7695 1.7695 1.9651 1.9651 2.1429 2.1429 2.3038 2.3038 3.1714 3.1714 3.2505 3.2505 5.4718 5.4718 6.9453 6.9453 7.7553 7.7553 8.2564 8.2564 9.4848 9.4848 9.5514 9.5514 9.9645 9.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1851 ( 10629 PWs) bands (ev): -48.0626 -48.0626 -47.6591 -47.6591 -47.6591 -47.6591 -47.6561 -47.6561 -47.6560 -47.6560 -20.1405 -20.1405 -19.9847 -19.9847 -19.9399 -19.9399 -19.7390 -19.7390 -19.7350 -19.7350 -19.7300 -19.7300 -19.7199 -19.7199 -19.5821 -19.5821 -19.5787 -19.5787 -19.5757 -19.5757 -19.5748 -19.5748 -19.5209 -19.5209 -19.5092 -19.5092 -19.4951 -19.4951 -19.4895 -19.4895 -13.3836 -13.3836 -13.1334 -13.1334 -7.4965 -7.4965 -0.9896 -0.9896 0.0627 0.0627 0.3149 0.3149 0.4283 0.4283 0.5573 0.5573 1.2858 1.2858 1.5223 1.5223 1.7612 1.7612 1.9561 1.9561 2.0012 2.0012 2.1459 2.1459 2.2906 2.2906 3.0785 3.0785 3.2171 3.2171 5.5748 5.5748 6.8780 6.8780 7.4187 7.4187 8.3829 8.3829 9.2041 9.2041 10.1081 10.1081 10.1331 10.1331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 10592 PWs) bands (ev): -48.0626 -48.0626 -47.6608 -47.6608 -47.6608 -47.6608 -47.6544 -47.6544 -47.6542 -47.6542 -20.1399 -20.1399 -19.9843 -19.9843 -19.9376 -19.9376 -19.7446 -19.7446 -19.7414 -19.7414 -19.7259 -19.7259 -19.7181 -19.7181 -19.5900 -19.5900 -19.5860 -19.5860 -19.5724 -19.5724 -19.5683 -19.5683 -19.5275 -19.5275 -19.5171 -19.5171 -19.4747 -19.4747 -19.4724 -19.4724 -13.4289 -13.4289 -13.1230 -13.1230 -7.5207 -7.5207 -1.0868 -1.0868 0.1599 0.1599 0.2410 0.2410 0.8262 0.8262 0.9206 0.9206 0.9702 0.9702 1.7217 1.7217 1.7719 1.7719 1.8233 1.8233 1.8975 1.8975 2.0383 2.0383 2.0798 2.0798 3.1243 3.1243 3.2417 3.2417 5.4135 5.4135 7.5864 7.5864 7.9200 7.9200 8.1976 8.1976 8.8454 8.8454 9.2941 9.2941 9.8649 9.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1851 ( 10597 PWs) bands (ev): -48.0626 -48.0626 -47.6608 -47.6608 -47.6608 -47.6608 -47.6544 -47.6544 -47.6542 -47.6542 -20.1399 -20.1399 -19.9843 -19.9843 -19.9378 -19.9378 -19.7445 -19.7445 -19.7415 -19.7415 -19.7257 -19.7257 -19.7183 -19.7183 -19.5896 -19.5896 -19.5865 -19.5865 -19.5718 -19.5718 -19.5689 -19.5689 -19.5273 -19.5273 -19.5173 -19.5173 -19.4747 -19.4747 -19.4724 -19.4724 -13.4019 -13.4019 -13.1520 -13.1520 -7.5201 -7.5201 -0.9877 -0.9877 0.1807 0.1807 0.2279 0.2279 0.5986 0.5986 0.8087 0.8087 1.0419 1.0419 1.8071 1.8071 1.8489 1.8489 1.8958 1.8958 1.9171 1.9171 1.9466 1.9466 2.0442 2.0442 3.1352 3.1352 3.2470 3.2470 5.6721 5.6721 7.0739 7.0739 7.9243 7.9243 8.1172 8.1172 8.9060 8.9060 9.2769 9.2769 9.9126 9.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 10592 PWs) bands (ev): -48.0625 -48.0625 -47.6589 -47.6589 -47.6587 -47.6587 -47.6564 -47.6564 -47.6562 -47.6562 -20.1414 -20.1414 -19.9852 -19.9852 -19.9468 -19.9468 -19.7422 -19.7422 -19.7390 -19.7390 -19.7320 -19.7320 -19.7200 -19.7200 -19.5906 -19.5906 -19.5884 -19.5884 -19.5671 -19.5671 -19.5637 -19.5637 -19.5455 -19.5455 -19.5286 -19.5286 -19.4729 -19.4729 -19.4699 -19.4699 -13.3818 -13.3818 -13.0776 -13.0776 -7.4692 -7.4692 -1.0933 -1.0933 0.0361 0.0361 0.2355 0.2355 0.6766 0.6766 0.8560 0.8560 0.8736 0.8736 1.5167 1.5167 1.7786 1.7786 1.8268 1.8268 2.0033 2.0033 2.0460 2.0460 2.2084 2.2084 3.1105 3.1105 3.2081 3.2081 5.6181 5.6181 6.9422 6.9422 8.3545 8.3545 8.5460 8.5460 8.5807 8.5807 9.2995 9.2995 9.5159 9.5159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1851 ( 10589 PWs) bands (ev): -48.0625 -48.0625 -47.6588 -47.6588 -47.6588 -47.6588 -47.6564 -47.6564 -47.6562 -47.6562 -20.1414 -20.1414 -19.9852 -19.9852 -19.9470 -19.9470 -19.7423 -19.7423 -19.7388 -19.7388 -19.7323 -19.7323 -19.7196 -19.7196 -19.5904 -19.5904 -19.5886 -19.5886 -19.5669 -19.5669 -19.5639 -19.5639 -19.5447 -19.5447 -19.5292 -19.5292 -19.4729 -19.4729 -19.4699 -19.4699 -13.3560 -13.3560 -13.1054 -13.1054 -7.4691 -7.4691 -0.9750 -0.9750 0.0590 0.0590 0.1871 0.1871 0.5413 0.5413 0.6076 0.6076 1.0316 1.0316 1.5521 1.5521 1.8055 1.8055 1.8818 1.8818 2.0094 2.0094 2.0360 2.0360 2.2077 2.2077 3.1141 3.1141 3.2089 3.2089 5.7545 5.7545 6.9614 6.9614 7.8114 7.8114 8.6332 8.6332 8.9466 8.9466 9.0695 9.0695 9.5814 9.5814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 10620 PWs) bands (ev): -48.0624 -48.0624 -47.6582 -47.6582 -47.6579 -47.6579 -47.6572 -47.6572 -47.6570 -47.6570 -20.1430 -20.1430 -19.9860 -19.9860 -19.9582 -19.9582 -19.7475 -19.7475 -19.7441 -19.7441 -19.7406 -19.7406 -19.7180 -19.7180 -19.5951 -19.5951 -19.5943 -19.5943 -19.5761 -19.5761 -19.5633 -19.5633 -19.5484 -19.5484 -19.5383 -19.5383 -19.4562 -19.4562 -19.4553 -19.4553 -13.3360 -13.3360 -13.0332 -13.0332 -7.4236 -7.4236 -1.0527 -1.0527 0.0733 0.0733 0.1234 0.1234 0.5326 0.5326 0.5583 0.5583 0.8910 0.8910 1.6723 1.6723 1.7698 1.7698 1.8120 1.8120 1.8721 1.8721 2.0556 2.0556 2.3850 2.3850 3.0332 3.0332 3.1192 3.1192 6.0402 6.0402 6.9301 6.9301 7.2092 7.2092 7.8164 7.8164 9.1983 9.1983 9.5889 9.5890 9.6277 9.6277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1851 ( 10603 PWs) bands (ev): -48.0624 -48.0624 -47.6581 -47.6581 -47.6579 -47.6579 -47.6572 -47.6572 -47.6570 -47.6570 -20.1431 -20.1431 -19.9860 -19.9860 -19.9586 -19.9586 -19.7478 -19.7478 -19.7438 -19.7438 -19.7405 -19.7405 -19.7176 -19.7176 -19.5960 -19.5960 -19.5934 -19.5934 -19.5760 -19.5760 -19.5628 -19.5628 -19.5484 -19.5484 -19.5389 -19.5389 -19.4562 -19.4562 -19.4552 -19.4552 -13.3112 -13.3112 -13.0600 -13.0600 -7.4236 -7.4236 -0.9511 -0.9511 0.0142 0.0142 0.0534 0.0534 0.6385 0.6385 0.7335 0.7335 0.7492 0.7492 1.5172 1.5172 1.5420 1.5420 1.7961 1.7961 1.9348 1.9348 2.0696 2.0696 2.3962 2.3962 3.1254 3.1254 3.2010 3.2010 6.2260 6.2260 6.9288 6.9288 7.5530 7.5530 7.8516 7.8516 8.5006 8.5006 9.0674 9.0674 9.7308 9.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0920 ev ! total energy = -695.55906477 Ry Harris-Foulkes estimate = -695.55906477 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -536.87887292 Ry hartree contribution = 301.38589528 Ry xc contribution = -138.91389691 Ry ewald contribution = -321.15219022 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Na5CuSO2.save init_run : 1.55s CPU 1.67s WALL ( 1 calls) electrons : 39.70s CPU 40.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.08s CPU 1.11s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 32.74s CPU 33.31s WALL ( 10 calls) sum_band : 5.83s CPU 5.89s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.05s WALL ( 11 calls) newd : 1.06s CPU 1.10s WALL ( 11 calls) mix_rho : 0.04s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.14s WALL ( 252 calls) cegterg : 31.48s CPU 31.81s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.38s WALL ( 120 calls) addusdens : 0.99s CPU 1.01s WALL ( 10 calls) Called by *egterg: h_psi : 20.53s CPU 20.78s WALL ( 556 calls) s_psi : 1.11s CPU 1.13s WALL ( 556 calls) g_psi : 0.06s CPU 0.06s WALL ( 424 calls) cdiaghg : 5.95s CPU 6.07s WALL ( 544 calls) cegterg:over : 1.44s CPU 1.43s WALL ( 424 calls) cegterg:upda : 1.36s CPU 1.35s WALL ( 424 calls) cegterg:last : 0.48s CPU 0.50s WALL ( 120 calls) cdiaghg:chol : 0.34s CPU 0.36s WALL ( 544 calls) cdiaghg:inve : 0.22s CPU 0.24s WALL ( 544 calls) cdiaghg:para : 0.42s CPU 0.44s WALL ( 1088 calls) Called by h_psi: h_psi:vloc : 17.94s CPU 18.16s WALL ( 556 calls) h_psi:vnl : 2.47s CPU 2.49s WALL ( 556 calls) add_vuspsi : 1.17s CPU 1.18s WALL ( 556 calls) General routines calbec : 1.80s CPU 1.80s WALL ( 676 calls) fft : 0.11s CPU 0.12s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 20.42s CPU 20.63s WALL ( 127568 calls) interpolate : 0.06s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 6.78s CPU 7.04s WALL ( 127977 calls) PWSCF : 45.24s CPU 47.86s WALL This run was terminated on: 17:54:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=