Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:52 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 82 47 13 2808 1215 187 Max 83 48 14 2811 1234 192 Sum 2965 1701 489 101135 44051 6813 bravais-lattice index = 14 lattice parameter (alat) = 10.6675 a.u. unit-cell volume = 1011.5602 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 10.667503 celldm(2)= 1.000000 celldm(3)= 0.833304 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 0.833304 ) 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 1.200043 ) PseudoPot. # 1 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. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 ) ( 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( -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 = 6 inv. 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 inv. 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 inv. 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 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 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] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2400085), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4800170), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2400085), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4800170), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2400085), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4800170), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2400085), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4800170), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2400085), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4800170), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2400085), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4800170), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 101135 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 44051 G-vectors FFT dimensions: ( 48, 48, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 320, 58) NL pseudopotentials 0.31 Mb ( 160, 128) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2810) G-vector shells 0.01 Mb ( 1303) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 320, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.23 Mb ( 128, 2, 58) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 47.99981, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 7.8 secs total energy = -180.41109987 Ry Harris-Foulkes estimate = -181.82419864 Ry estimated scf accuracy < 2.11609264 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-03, avg # of iterations = 3.2 total cpu time spent up to now is 12.1 secs total energy = -180.92867794 Ry Harris-Foulkes estimate = -181.51626345 Ry estimated scf accuracy < 1.12727738 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.8 secs total energy = -181.16013464 Ry Harris-Foulkes estimate = -181.17160027 Ry estimated scf accuracy < 0.02489992 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-05, avg # of iterations = 5.0 total cpu time spent up to now is 20.7 secs total energy = -181.16797190 Ry Harris-Foulkes estimate = -181.17415448 Ry estimated scf accuracy < 0.01249866 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 3.0 total cpu time spent up to now is 23.9 secs total energy = -181.17090577 Ry Harris-Foulkes estimate = -181.17156029 Ry estimated scf accuracy < 0.00147136 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-06, avg # of iterations = 3.9 total cpu time spent up to now is 27.2 secs total energy = -181.17119968 Ry Harris-Foulkes estimate = -181.17120903 Ry estimated scf accuracy < 0.00003415 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-08, avg # of iterations = 3.5 total cpu time spent up to now is 31.0 secs total energy = -181.17122005 Ry Harris-Foulkes estimate = -181.17122363 Ry estimated scf accuracy < 0.00000939 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 1.0 total cpu time spent up to now is 33.2 secs total energy = -181.17122048 Ry Harris-Foulkes estimate = -181.17122093 Ry estimated scf accuracy < 0.00000102 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 4.0 total cpu time spent up to now is 37.4 secs total energy = -181.17122155 Ry Harris-Foulkes estimate = -181.17122184 Ry estimated scf accuracy < 0.00000104 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 1.0 total cpu time spent up to now is 39.9 secs total energy = -181.17122147 Ry Harris-Foulkes estimate = -181.17122159 Ry estimated scf accuracy < 0.00000038 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-10, avg # of iterations = 2.2 total cpu time spent up to now is 43.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5463 PWs) bands (ev): -20.6928 -20.6928 -20.5341 -20.5341 -17.1467 -17.1467 -17.1130 -17.1130 -15.9910 -15.9910 -15.9910 -15.9910 -9.8568 -9.8568 -9.3087 -9.3087 -8.3714 -8.3714 -7.6456 -7.6456 -7.6347 -7.6347 -7.6337 -7.6337 -6.0519 -6.0519 -6.0508 -6.0508 -4.6600 -4.6600 -4.6582 -4.6582 -4.1526 -4.1526 -3.7690 -3.7690 -1.0622 -1.0622 -1.0595 -1.0595 -1.0077 -1.0077 -0.6488 -0.6488 -0.6464 -0.6464 -0.0532 -0.0532 5.0976 5.0976 6.0872 6.0872 6.0881 6.0881 7.9865 7.9865 8.9717 8.9717 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 0.2400 ( 5483 PWs) bands (ev): -20.6569 -20.6569 -20.5110 -20.5110 -17.3132 -17.3132 -17.1187 -17.1187 -15.9818 -15.9818 -15.9818 -15.9818 -9.7220 -9.7220 -9.2757 -9.2757 -8.0723 -8.0723 -7.7282 -7.7282 -7.7282 -7.7282 -7.4773 -7.4773 -6.0268 -6.0268 -6.0257 -6.0257 -4.6592 -4.6592 -4.6569 -4.6569 -4.5086 -4.5086 -4.1690 -4.1690 -0.9451 -0.9451 -0.9310 -0.9310 -0.9180 -0.9180 -0.6661 -0.6661 -0.6543 -0.6543 -0.1081 -0.1081 5.4401 5.4401 6.2319 6.2319 6.2324 6.2324 8.1209 8.1209 8.9737 8.9737 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 0.4800 ( 5520 PWs) bands (ev): -20.5943 -20.5943 -20.4734 -20.4734 -17.5076 -17.5076 -17.2007 -17.2007 -15.9669 -15.9669 -15.9669 -15.9669 -9.4998 -9.4998 -9.2644 -9.2644 -7.8736 -7.8736 -7.8735 -7.8735 -7.3577 -7.3577 -7.0880 -7.0880 -5.9717 -5.9717 -5.9709 -5.9709 -5.1886 -5.1886 -5.0025 -5.0025 -4.6780 -4.6780 -4.6752 -4.6752 -0.9099 -0.9099 -0.8998 -0.8998 -0.8183 -0.8183 -0.4655 -0.4655 -0.4577 -0.4577 -0.2226 -0.2226 6.1598 6.1598 6.4610 6.4610 6.4612 6.4612 7.4258 7.4258 8.6663 8.6663 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 ( 5509 PWs) bands (ev): -20.6698 -20.6698 -20.5576 -20.5576 -17.1413 -17.1413 -17.1174 -17.1174 -15.9911 -15.9911 -15.9909 -15.9909 -9.7935 -9.7932 -9.4090 -9.4087 -8.3143 -8.3134 -7.8536 -7.8505 -7.6223 -7.6214 -7.5939 -7.5909 -5.9143 -5.9135 -5.8614 -5.8597 -4.8172 -4.8158 -4.7643 -4.7638 -4.0611 -4.0607 -3.8076 -3.8070 -1.1191 -1.1185 -1.0924 -1.0922 -0.8465 -0.8453 -0.6874 -0.6873 -0.6071 -0.6067 -0.1123 -0.1117 5.3957 5.3960 5.9758 5.9759 6.1218 6.1218 7.8663 7.8663 8.3939 8.3939 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 0.2400 ( 5504 PWs) bands (ev): -20.6357 -20.6357 -20.5325 -20.5325 -17.2862 -17.2862 -17.1488 -17.1488 -15.9799 -15.9798 -15.9797 -15.9796 -9.6687 -9.6685 -9.3540 -9.3537 -8.0436 -8.0421 -7.7720 -7.7689 -7.7105 -7.7091 -7.5850 -7.5821 -5.9160 -5.9151 -5.8526 -5.8505 -4.8700 -4.8668 -4.7576 -4.7561 -4.3552 -4.3538 -4.1693 -4.1692 -0.9913 -0.9827 -0.9189 -0.9072 -0.8425 -0.8328 -0.7321 -0.7200 -0.6145 -0.6093 -0.1444 -0.1439 5.6800 5.6804 6.1341 6.1341 6.3049 6.3054 8.0293 8.0297 8.3676 8.3683 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 0.4800 ( 5513 PWs) bands (ev): -20.5767 -20.5767 -20.4912 -20.4911 -17.4665 -17.4665 -17.2502 -17.2502 -15.9625 -15.9624 -15.9617 -15.9617 -9.4729 -9.4727 -9.3058 -9.3057 -7.8799 -7.8796 -7.8776 -7.8772 -7.3422 -7.3421 -7.1706 -7.1702 -5.9607 -5.9601 -5.9201 -5.9172 -5.1562 -5.1517 -4.9186 -4.9176 -4.7445 -4.7421 -4.6711 -4.6680 -1.0009 -0.9990 -0.9659 -0.9652 -0.6684 -0.6659 -0.5096 -0.5038 -0.4442 -0.4388 -0.2086 -0.2078 6.2292 6.2300 6.3846 6.3849 6.6485 6.6492 7.6040 7.6050 8.4610 8.4614 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 ( 5516 PWs) bands (ev): -20.6139 -20.6139 -20.6139 -20.6139 -17.1288 -17.1288 -17.1288 -17.1288 -15.9910 -15.9910 -15.9910 -15.9910 -9.6195 -9.6195 -9.6191 -9.6191 -8.1302 -8.1302 -8.1284 -8.1284 -7.6014 -7.6014 -7.5996 -7.5996 -5.6999 -5.6999 -5.6979 -5.6979 -4.9443 -4.9443 -4.9436 -4.9436 -3.9164 -3.9164 -3.9160 -3.9160 -1.1322 -1.1322 -1.1317 -1.1317 -0.7532 -0.7532 -0.7530 -0.7530 -0.3398 -0.3398 -0.3391 -0.3391 5.7836 5.7836 5.7839 5.7839 6.7082 6.7082 6.7083 6.7083 8.9083 8.9084 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 0.2400 ( 5506 PWs) bands (ev): -20.5843 -20.5843 -20.5843 -20.5843 -17.2191 -17.2191 -17.2191 -17.2191 -15.9777 -15.9777 -15.9776 -15.9776 -9.5239 -9.5239 -9.5235 -9.5235 -7.9271 -7.9271 -7.9240 -7.9240 -7.6715 -7.6715 -7.6684 -7.6684 -5.7328 -5.7328 -5.7307 -5.7307 -4.9481 -4.9481 -4.9459 -4.9459 -4.2225 -4.2225 -4.2204 -4.2204 -0.9453 -0.9453 -0.9353 -0.9353 -0.8449 -0.8449 -0.8337 -0.8337 -0.3299 -0.3299 -0.3283 -0.3283 5.9642 5.9642 5.9651 5.9651 6.9234 6.9234 6.9241 6.9241 8.9101 8.9115 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 0.4800 ( 5476 PWs) bands (ev): -20.5340 -20.5340 -20.5340 -20.5340 -17.3625 -17.3625 -17.3625 -17.3625 -15.9573 -15.9573 -15.9573 -15.9573 -9.3966 -9.3966 -9.3963 -9.3963 -7.8841 -7.8841 -7.8834 -7.8834 -7.2854 -7.2854 -7.2844 -7.2844 -5.9204 -5.9204 -5.9189 -5.9189 -4.9889 -4.9889 -4.9845 -4.9845 -4.7193 -4.7193 -4.7149 -4.7149 -1.0447 -1.0447 -1.0433 -1.0433 -0.5680 -0.5680 -0.5645 -0.5645 -0.2939 -0.2939 -0.2913 -0.2913 6.2882 6.2882 6.2889 6.2889 7.2785 7.2785 7.2793 7.2793 8.5145 8.5157 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 ( 5500 PWs) bands (ev): -20.6531 -20.6531 -20.5738 -20.5738 -17.1361 -17.1361 -17.1190 -17.1190 -15.9981 -15.9981 -15.9910 -15.9910 -9.7504 -9.7501 -9.4838 -9.4835 -8.2357 -8.2346 -7.8706 -7.8683 -7.6422 -7.6422 -7.5928 -7.5916 -6.0529 -6.0528 -5.6935 -5.6932 -4.9497 -4.9496 -4.7053 -4.7053 -4.0299 -4.0296 -3.8428 -3.8425 -1.1092 -1.1085 -1.1031 -1.1028 -0.7660 -0.7649 -0.7051 -0.7043 -0.5341 -0.5339 -0.1459 -0.1452 5.5139 5.5142 5.9273 5.9274 6.2142 6.2146 7.8299 7.8300 8.2697 8.2703 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 0.2400 ( 5512 PWs) bands (ev): -20.6204 -20.6204 -20.5474 -20.5474 -17.2648 -17.2648 -17.1672 -17.1672 -15.9888 -15.9888 -15.9777 -15.9777 -9.6288 -9.6286 -9.4086 -9.4083 -7.9893 -7.9875 -7.7528 -7.7482 -7.7377 -7.7377 -7.6099 -7.6072 -6.0342 -6.0341 -5.7224 -5.7221 -4.9662 -4.9658 -4.6890 -4.6890 -4.3493 -4.3486 -4.1949 -4.1944 -0.9894 -0.9889 -0.9372 -0.9361 -0.7723 -0.7712 -0.7473 -0.7462 -0.5179 -0.5177 -0.1646 -0.1642 5.7503 5.7505 6.0836 6.0836 6.4560 6.4561 8.1171 8.1174 8.2858 8.2863 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 0.4800 ( 5497 PWs) bands (ev): -20.5640 -20.5640 -20.5035 -20.5035 -17.4340 -17.4340 -17.2803 -17.2803 -15.9736 -15.9736 -15.9573 -15.9573 -9.4461 -9.4459 -9.3258 -9.3256 -7.8862 -7.8861 -7.8835 -7.8834 -7.3191 -7.3190 -7.1877 -7.1877 -5.9880 -5.9880 -5.9096 -5.9095 -5.1737 -5.1732 -4.8686 -4.8664 -4.7597 -4.7578 -4.6863 -4.6862 -1.0247 -1.0245 -0.9791 -0.9788 -0.5834 -0.5817 -0.4950 -0.4949 -0.4277 -0.4255 -0.2011 -0.2002 6.1962 6.1966 6.3495 6.3496 6.8851 6.8855 7.8393 7.8406 8.4148 8.4149 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 ( 5518 PWs) bands (ev): -20.6132 -20.6132 -20.6132 -20.6132 -17.1257 -17.1257 -17.1257 -17.1257 -15.9981 -15.9981 -15.9981 -15.9981 -9.6319 -9.6319 -9.6316 -9.6316 -8.0373 -8.0373 -8.0355 -8.0355 -7.6204 -7.6204 -7.6186 -7.6186 -5.8885 -5.8885 -5.8871 -5.8871 -4.8326 -4.8326 -4.8313 -4.8313 -3.9361 -3.9361 -3.9356 -3.9356 -1.1060 -1.1060 -1.1054 -1.1054 -0.7172 -0.7172 -0.7166 -0.7166 -0.3081 -0.3081 -0.3075 -0.3075 5.7152 5.7152 5.7154 5.7154 6.8749 6.8749 6.8754 6.8754 8.4837 8.4843 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 0.2400 ( 5494 PWs) bands (ev): -20.5837 -20.5837 -20.5837 -20.5837 -17.2145 -17.2145 -17.2144 -17.2144 -15.9867 -15.9867 -15.9866 -15.9866 -9.5256 -9.5256 -9.5253 -9.5253 -7.8538 -7.8538 -7.8503 -7.8503 -7.6872 -7.6872 -7.6837 -7.6837 -5.8955 -5.8955 -5.8937 -5.8937 -4.8298 -4.8298 -4.8271 -4.8271 -4.2693 -4.2693 -4.2674 -4.2674 -0.9715 -0.9715 -0.9693 -0.9693 -0.7488 -0.7488 -0.7459 -0.7459 -0.2993 -0.2993 -0.2984 -0.2984 5.8992 5.8992 5.8996 5.8996 7.1355 7.1355 7.1362 7.1362 8.5760 8.5772 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 0.4800 ( 5490 PWs) bands (ev): -20.5336 -20.5336 -20.5336 -20.5336 -17.3560 -17.3560 -17.3560 -17.3560 -15.9688 -15.9688 -15.9687 -15.9687 -9.3824 -9.3824 -9.3822 -9.3822 -7.8914 -7.8914 -7.8910 -7.8910 -7.2529 -7.2529 -7.2520 -7.2520 -5.9599 -5.9599 -5.9574 -5.9574 -5.0455 -5.0455 -5.0403 -5.0403 -4.7004 -4.7004 -4.6967 -4.6967 -1.0130 -1.0130 -1.0123 -1.0123 -0.5259 -0.5259 -0.5237 -0.5237 -0.2765 -0.2765 -0.2747 -0.2747 6.2406 6.2406 6.2411 6.2411 7.5396 7.5396 7.5406 7.5406 8.5634 8.5653 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 ( 5520 PWs) bands (ev): -20.6125 -20.6125 -20.6125 -20.6125 -17.1226 -17.1226 -17.1226 -17.1226 -16.0052 -16.0052 -16.0052 -16.0052 -9.6433 -9.6433 -9.6433 -9.6433 -7.9265 -7.9265 -7.9265 -7.9265 -7.6498 -7.6498 -7.6498 -7.6498 -6.0534 -6.0534 -6.0534 -6.0534 -4.7486 -4.7486 -4.7486 -4.7486 -3.9568 -3.9568 -3.9568 -3.9568 -1.0790 -1.0790 -1.0790 -1.0790 -0.6828 -0.6828 -0.6828 -0.6828 -0.2740 -0.2740 -0.2740 -0.2740 5.6613 5.6613 5.6613 5.6613 7.0818 7.0818 7.0818 7.0818 8.0841 8.0841 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 0.2400 ( 5524 PWs) bands (ev): -20.5831 -20.5831 -20.5831 -20.5831 -17.2098 -17.2098 -17.2098 -17.2098 -15.9957 -15.9957 -15.9957 -15.9957 -9.5269 -9.5269 -9.5269 -9.5269 -7.7478 -7.7478 -7.7478 -7.7478 -7.7256 -7.7256 -7.7256 -7.7256 -6.0415 -6.0415 -6.0415 -6.0415 -4.7168 -4.7168 -4.7168 -4.7168 -4.3309 -4.3309 -4.3309 -4.3309 -0.9756 -0.9756 -0.9756 -0.9756 -0.6816 -0.6816 -0.6816 -0.6816 -0.2669 -0.2669 -0.2669 -0.2669 5.8501 5.8501 5.8501 5.8501 7.4436 7.4436 7.4436 7.4436 8.1104 8.1104 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 0.4800 ( 5524 PWs) bands (ev): -20.5333 -20.5333 -20.5333 -20.5333 -17.3494 -17.3494 -17.3494 -17.3494 -15.9803 -15.9803 -15.9803 -15.9803 -9.3682 -9.3682 -9.3682 -9.3682 -7.8991 -7.8991 -7.8991 -7.8991 -7.2163 -7.2163 -7.2163 -7.2163 -6.0043 -6.0043 -6.0043 -6.0043 -5.0831 -5.0831 -5.0831 -5.0831 -4.6924 -4.6924 -4.6924 -4.6924 -0.9791 -0.9791 -0.9791 -0.9791 -0.4885 -0.4885 -0.4885 -0.4885 -0.2555 -0.2555 -0.2555 -0.2555 6.2080 6.2080 6.2080 6.2080 8.0206 8.0206 8.0206 8.0206 8.2362 8.2362 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 1.5707 ev ! total energy = -181.17122157 Ry Harris-Foulkes estimate = -181.17122157 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -137.80618221 Ry hartree contribution = 86.15059245 Ry xc contribution = -53.34176507 Ry ewald contribution = -76.17386675 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file H4CN2O.save init_run : 3.36s CPU 1.82s WALL ( 1 calls) electrons : 75.84s CPU 39.72s WALL ( 1 calls) Called by init_run: wfcinit : 2.57s CPU 1.35s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 66.53s CPU 34.82s WALL ( 11 calls) sum_band : 8.50s CPU 4.47s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.07s WALL ( 12 calls) v_h : 0.02s CPU 0.00s WALL ( 12 calls) v_xc : 0.11s CPU 0.06s WALL ( 12 calls) newd : 0.48s CPU 0.25s WALL ( 12 calls) mix_rho : 0.10s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.10s WALL ( 414 calls) cegterg : 65.49s CPU 34.28s WALL ( 198 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.25s WALL ( 198 calls) addusdens : 0.41s CPU 0.22s WALL ( 11 calls) Called by *egterg: h_psi : 41.22s CPU 21.83s WALL ( 814 calls) s_psi : 2.24s CPU 1.16s WALL ( 814 calls) g_psi : 0.08s CPU 0.04s WALL ( 598 calls) cdiaghg : 17.03s CPU 8.78s WALL ( 796 calls) cegterg:over : 2.55s CPU 1.32s WALL ( 598 calls) cegterg:upda : 1.98s CPU 1.01s WALL ( 598 calls) cegterg:last : 0.66s CPU 0.34s WALL ( 198 calls) cdiaghg:chol : 0.99s CPU 0.49s WALL ( 796 calls) cdiaghg:inve : 0.55s CPU 0.29s WALL ( 796 calls) cdiaghg:para : 1.02s CPU 0.51s WALL ( 1592 calls) Called by h_psi: h_psi:vloc : 36.58s CPU 19.42s WALL ( 814 calls) h_psi:vnl : 4.46s CPU 2.33s WALL ( 814 calls) add_vuspsi : 2.17s CPU 1.11s WALL ( 814 calls) General routines calbec : 3.05s CPU 1.61s WALL ( 1012 calls) fft : 0.28s CPU 0.14s WALL ( 356 calls) ffts : 0.08s CPU 0.04s WALL ( 92 calls) fftw : 39.69s CPU 21.05s WALL ( 153516 calls) interpolate : 0.15s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 18.25s CPU 9.60s WALL ( 153964 calls) PWSCF : 1m21.69s CPU 0m44.93s WALL This run was terminated on: 15:41:37 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=