Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 35 10 1455 1083 166 Max 45 36 11 1460 1104 169 Sum 1573 1285 367 52429 39417 6019 bravais-lattice index = 14 lattice parameter (alat) = 8.3930 a.u. unit-cell volume = 531.8371 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 8.393029 celldm(2)= 1.000000 celldm(3)= 1.038704 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.038704 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.962738 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) 24 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 ) ( 1 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1925476), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3850953), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1925476), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3850953), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1925476), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3850953), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1925476), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3850953), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1925476), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3850953), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1925476), wk = 0.1333333 k( 18) = ( 0.1666667 0.4811252 0.3850953), wk = 0.1333333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1925476), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3850953), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0666667 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0666667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.1333333 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.1333333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 Dense grid: 52429 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 39417 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 284, 40) NL pseudopotentials 0.12 Mb ( 142, 56) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1456) G-vector shells 0.01 Mb ( 695) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 284, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.07 Mb ( 56, 2, 40) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.98112, renormalised to 32.00000 Starting wfc are 38 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.3 secs per-process dynamical memory: 12.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 2.9 secs total energy = -311.34106515 Ry Harris-Foulkes estimate = -312.75583768 Ry estimated scf accuracy < 1.79854001 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-03, avg # of iterations = 3.2 total cpu time spent up to now is 4.6 secs total energy = -311.28906931 Ry Harris-Foulkes estimate = -314.12644933 Ry estimated scf accuracy < 8.52086491 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-03, avg # of iterations = 3.0 total cpu time spent up to now is 6.2 secs total energy = -312.36402832 Ry Harris-Foulkes estimate = -312.36643547 Ry estimated scf accuracy < 0.05297176 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 2.7 total cpu time spent up to now is 7.6 secs total energy = -312.34594681 Ry Harris-Foulkes estimate = -312.36499048 Ry estimated scf accuracy < 0.04687755 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 2.2 total cpu time spent up to now is 9.0 secs total energy = -312.35007478 Ry Harris-Foulkes estimate = -312.35314675 Ry estimated scf accuracy < 0.00729592 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-05, avg # of iterations = 3.0 total cpu time spent up to now is 10.5 secs total energy = -312.35042921 Ry Harris-Foulkes estimate = -312.35053241 Ry estimated scf accuracy < 0.00032794 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 3.2 total cpu time spent up to now is 12.0 secs total energy = -312.35044321 Ry Harris-Foulkes estimate = -312.35044764 Ry estimated scf accuracy < 0.00007711 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-07, avg # of iterations = 2.0 total cpu time spent up to now is 13.4 secs total energy = -312.35044983 Ry Harris-Foulkes estimate = -312.35044962 Ry estimated scf accuracy < 0.00000049 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 3.0 total cpu time spent up to now is 15.3 secs total energy = -312.35044997 Ry Harris-Foulkes estimate = -312.35045009 Ry estimated scf accuracy < 0.00000089 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 1.0 total cpu time spent up to now is 16.5 secs total energy = -312.35044987 Ry Harris-Foulkes estimate = -312.35044998 Ry estimated scf accuracy < 0.00000034 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 17.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4871 PWs) bands (ev): -48.8675 -48.8675 -48.7737 -48.7737 -48.0870 -48.0870 -20.9946 -20.9946 -20.8913 -20.8913 -20.8485 -20.8485 -20.7273 -20.7273 -20.6172 -20.6172 -20.5258 -20.5258 -20.1903 -20.1903 -20.0472 -20.0472 -19.8828 -19.8828 -8.2931 -8.2931 2.0725 2.0725 2.5727 2.5727 2.7185 2.7185 2.7298 2.7298 9.4080 9.4080 9.5587 9.5605 10.0093 10.0093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1925 ( 4877 PWs) bands (ev): -48.8675 -48.8675 -48.7737 -48.7737 -48.0870 -48.0870 -20.9946 -20.9946 -20.8917 -20.8917 -20.8485 -20.8485 -20.7275 -20.7275 -20.6171 -20.6171 -20.5256 -20.5256 -20.1909 -20.1909 -20.0474 -20.0474 -19.8869 -19.8869 -8.2476 -8.2476 1.4972 1.4972 2.7293 2.7293 2.7406 2.7406 3.3105 3.3105 7.6760 7.6760 9.7920 9.7920 9.8017 9.8017 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3851 ( 4918 PWs) bands (ev): -48.8675 -48.8675 -48.7737 -48.7737 -48.0870 -48.0870 -20.9947 -20.9947 -20.8926 -20.8926 -20.8485 -20.8485 -20.7282 -20.7282 -20.6169 -20.6169 -20.5253 -20.5253 -20.1918 -20.1918 -20.0478 -20.0478 -19.8937 -19.8937 -8.1722 -8.1722 1.0176 1.0176 2.7472 2.7472 2.7583 2.7583 4.4461 4.4461 5.9584 5.9584 10.5015 10.5015 10.5086 10.5086 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 0.9999 0.9999 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4913 PWs) bands (ev): -48.8620 -48.8620 -48.7793 -48.7793 -48.0870 -48.0870 -20.9906 -20.9906 -20.8998 -20.8998 -20.8389 -20.8389 -20.7337 -20.7337 -20.6152 -20.6152 -20.5309 -20.5309 -20.1913 -20.1913 -20.0483 -20.0483 -19.8831 -19.8831 -8.2521 -8.2521 1.6750 1.6750 2.6320 2.6320 2.6795 2.6795 3.2589 3.2589 8.1609 8.1609 9.3033 9.3033 9.6399 9.6399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1925 ( 4917 PWs) bands (ev): -48.8620 -48.8620 -48.7793 -48.7793 -48.0870 -48.0870 -20.9905 -20.9905 -20.9002 -20.9002 -20.8389 -20.8389 -20.7341 -20.7341 -20.6153 -20.6153 -20.5308 -20.5308 -20.1916 -20.1916 -20.0483 -20.0483 -19.8869 -19.8869 -8.2078 -8.2078 1.5224 1.5224 2.3759 2.3759 2.6944 2.6944 3.8065 3.8065 7.7801 7.7801 8.4231 8.4231 9.7423 9.7423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3851 ( 4906 PWs) bands (ev): -48.8620 -48.8620 -48.7793 -48.7793 -48.0870 -48.0870 -20.9904 -20.9904 -20.9008 -20.9008 -20.8391 -20.8391 -20.7345 -20.7345 -20.6154 -20.6154 -20.5306 -20.5306 -20.1921 -20.1921 -20.0484 -20.0484 -19.8928 -19.8928 -8.1345 -8.1345 1.1997 1.1997 2.3461 2.3461 2.7194 2.7194 4.6362 4.6362 6.3535 6.3535 8.7814 8.7814 9.9156 9.9156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4931 PWs) bands (ev): -48.8478 -48.8478 -48.7936 -48.7936 -48.0870 -48.0870 -20.9848 -20.9848 -20.9121 -20.9121 -20.8126 -20.8126 -20.7511 -20.7511 -20.6238 -20.6238 -20.5321 -20.5321 -20.1928 -20.1928 -20.0500 -20.0500 -19.8838 -19.8838 -8.1700 -8.1700 1.2665 1.2665 2.5939 2.5939 2.7587 2.7587 4.1300 4.1300 6.5903 6.5903 9.0785 9.0785 9.7422 9.7422 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1925 ( 4934 PWs) bands (ev): -48.8477 -48.8477 -48.7936 -48.7936 -48.0870 -48.0870 -20.9847 -20.9847 -20.9126 -20.9126 -20.8130 -20.8130 -20.7517 -20.7517 -20.6241 -20.6241 -20.5321 -20.5321 -20.1929 -20.1929 -20.0499 -20.0499 -19.8868 -19.8868 -8.1282 -8.1282 1.3810 1.3810 2.3494 2.3494 2.6168 2.6168 4.4599 4.4599 6.5079 6.5079 8.5176 8.5176 9.5548 9.5548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3851 ( 4925 PWs) bands (ev): -48.8477 -48.8477 -48.7936 -48.7936 -48.0870 -48.0870 -20.9844 -20.9844 -20.9135 -20.9135 -20.8138 -20.8138 -20.7525 -20.7525 -20.6244 -20.6244 -20.5321 -20.5321 -20.1929 -20.1929 -20.0497 -20.0497 -19.8916 -19.8916 -8.0592 -8.0592 1.5941 1.5941 1.8817 1.8817 2.6548 2.6548 4.6256 4.6256 6.7905 6.7905 7.6670 7.6670 9.2456 9.2456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4948 PWs) bands (ev): -48.8363 -48.8363 -48.8051 -48.8051 -48.0870 -48.0870 -20.9837 -20.9837 -20.9158 -20.9158 -20.7810 -20.7810 -20.7772 -20.7772 -20.6338 -20.6338 -20.5290 -20.5290 -20.1935 -20.1935 -20.0509 -20.0509 -19.8841 -19.8841 -8.1289 -8.1289 1.1197 1.1197 2.5532 2.5532 2.8265 2.8265 4.8698 4.8698 5.6438 5.6438 8.9544 8.9544 9.7679 9.7679 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 0.9678 0.9678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1925 ( 4940 PWs) bands (ev): -48.8363 -48.8363 -48.8051 -48.8051 -48.0870 -48.0870 -20.9835 -20.9835 -20.9165 -20.9165 -20.7813 -20.7813 -20.7782 -20.7782 -20.6337 -20.6337 -20.5290 -20.5290 -20.1935 -20.1935 -20.0506 -20.0506 -19.8868 -19.8868 -8.0884 -8.0884 1.2621 1.2621 2.4784 2.4784 2.5796 2.5796 5.1876 5.1876 5.3477 5.3477 8.9673 8.9673 9.8281 9.8284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3851 ( 4908 PWs) bands (ev): -48.8363 -48.8363 -48.8051 -48.8051 -48.0869 -48.0869 -20.9830 -20.9830 -20.9177 -20.9177 -20.7817 -20.7817 -20.7800 -20.7800 -20.6335 -20.6335 -20.5290 -20.5290 -20.1933 -20.1933 -20.0502 -20.0502 -19.8911 -19.8911 -8.0215 -8.0215 1.5471 1.5471 2.0445 2.0445 2.6237 2.6237 4.4835 4.4835 6.2913 6.2913 8.2696 8.2696 8.9794 8.9794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4923 PWs) bands (ev): -48.8519 -48.8519 -48.7894 -48.7894 -48.0870 -48.0870 -20.9882 -20.9882 -20.9066 -20.9066 -20.8211 -20.8211 -20.7433 -20.7433 -20.6246 -20.6246 -20.5307 -20.5307 -20.1925 -20.1925 -20.0496 -20.0496 -19.8835 -19.8835 -8.1908 -8.1908 1.3970 1.3970 2.5029 2.5029 2.7258 2.7258 3.9526 3.9526 7.1336 7.1336 9.0625 9.0625 9.1750 9.1750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1925 ( 4931 PWs) bands (ev): -48.8519 -48.8519 -48.7894 -48.7894 -48.0870 -48.0870 -20.9883 -20.9883 -20.9070 -20.9070 -20.8214 -20.8214 -20.7438 -20.7438 -20.6250 -20.6250 -20.5307 -20.5307 -20.1926 -20.1926 -20.0495 -20.0495 -19.8868 -19.8868 -8.1484 -8.1484 1.4700 1.4700 2.3332 2.3332 2.5369 2.5369 4.3128 4.3128 7.2265 7.2265 7.9536 7.9536 9.3810 9.3810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3851 ( 4927 PWs) bands (ev): -48.8519 -48.8519 -48.7894 -48.7894 -48.0870 -48.0870 -20.9883 -20.9883 -20.9076 -20.9076 -20.8220 -20.8220 -20.7443 -20.7443 -20.6255 -20.6255 -20.5306 -20.5306 -20.1928 -20.1928 -20.0494 -20.0494 -19.8919 -19.8919 -8.0782 -8.0782 1.5079 1.5079 2.0022 2.0022 2.5936 2.5936 4.6846 4.6846 7.0756 7.0756 7.4024 7.4024 9.2683 9.2683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4942 PWs) bands (ev): -48.8363 -48.8363 -48.8051 -48.8051 -48.0870 -48.0870 -20.9931 -20.9931 -20.9041 -20.9041 -20.7964 -20.7964 -20.7526 -20.7526 -20.6516 -20.6516 -20.5225 -20.5225 -20.1935 -20.1935 -20.0508 -20.0508 -19.8841 -19.8841 -8.1299 -8.1299 1.2708 1.2708 2.2417 2.2417 2.8254 2.8254 4.9518 4.9518 6.0991 6.0991 8.2961 8.2961 9.1268 9.1268 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 0.9701 0.9701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1925 ( 4926 PWs) bands (ev): -48.8363 -48.8363 -48.8051 -48.8051 -48.0870 -48.0870 -20.9933 -20.9933 -20.9044 -20.9044 -20.7971 -20.7971 -20.7530 -20.7530 -20.6516 -20.6516 -20.5225 -20.5225 -20.1934 -20.1934 -20.0506 -20.0506 -19.8867 -19.8867 -8.0893 -8.0893 1.4029 1.4029 2.2923 2.2923 2.5058 2.5058 4.9953 4.9953 6.0184 6.0184 8.1790 8.1790 9.0891 9.0891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3851 ( 4930 PWs) bands (ev): -48.8363 -48.8363 -48.8051 -48.8051 -48.0869 -48.0869 -20.9938 -20.9938 -20.9051 -20.9051 -20.7983 -20.7983 -20.7537 -20.7537 -20.6516 -20.6516 -20.5226 -20.5226 -20.1934 -20.1934 -20.0503 -20.0503 -19.8912 -19.8912 -8.0224 -8.0224 1.6764 1.6764 2.0351 2.0351 2.4162 2.4162 4.6645 4.6645 6.1746 6.1746 8.0897 8.0897 8.9450 8.9450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4923 PWs) bands (ev): -48.8207 -48.8207 -48.8207 -48.8207 -48.0870 -48.0870 -21.0023 -21.0023 -20.8930 -20.8930 -20.7947 -20.7947 -20.7255 -20.7255 -20.6919 -20.6919 -20.5146 -20.5146 -20.1936 -20.1936 -20.0511 -20.0511 -19.8841 -19.8841 -8.1106 -8.1106 1.6417 1.6417 1.6458 1.6458 2.8593 2.8593 5.9079 5.9079 5.9141 5.9141 7.0845 7.0845 9.6626 9.6626 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 0.7292 0.7292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1925 ( 4941 PWs) bands (ev): -48.8207 -48.8207 -48.8207 -48.8207 -48.0870 -48.0870 -21.0030 -21.0030 -20.8934 -20.8934 -20.7958 -20.7958 -20.7259 -20.7259 -20.6916 -20.6916 -20.5146 -20.5146 -20.1936 -20.1936 -20.0509 -20.0509 -19.8869 -19.8869 -8.0706 -8.0706 1.7530 1.7530 1.7572 1.7572 2.5760 2.5760 5.6522 5.6522 5.6573 5.6573 7.5709 7.5709 9.3107 9.3115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3851 ( 4932 PWs) bands (ev): -48.8207 -48.8207 -48.8207 -48.8207 -48.0869 -48.0869 -21.0039 -21.0039 -20.8939 -20.8939 -20.7973 -20.7973 -20.7264 -20.7264 -20.6910 -20.6910 -20.5147 -20.5147 -20.1936 -20.1936 -20.0505 -20.0505 -19.8911 -19.8911 -8.0047 -8.0047 1.9626 1.9626 1.9672 1.9672 2.1826 2.1826 5.2042 5.2042 5.2078 5.2078 8.5361 8.5361 9.0139 9.0149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8728 ev ! total energy = -312.35044989 Ry Harris-Foulkes estimate = -312.35044989 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -261.97119634 Ry hartree contribution = 138.64559533 Ry xc contribution = -50.11867201 Ry ewald contribution = -138.90614093 Ry smearing contrib. (-TS) = -0.00003594 Ry convergence has been achieved in 11 iterations Writing output data file Na3N.save init_run : 0.54s CPU 0.58s WALL ( 1 calls) electrons : 16.32s CPU 16.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.45s CPU 0.47s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 13.83s CPU 14.09s WALL ( 11 calls) sum_band : 2.31s CPU 2.36s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.04s WALL ( 12 calls) newd : 0.08s CPU 0.08s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.03s WALL ( 483 calls) cegterg : 13.50s CPU 13.74s WALL ( 231 calls) Called by sum_band: sum_band:bec : 0.05s CPU 0.07s WALL ( 231 calls) addusdens : 0.06s CPU 0.06s WALL ( 11 calls) Called by *egterg: h_psi : 9.92s CPU 10.09s WALL ( 862 calls) s_psi : 0.16s CPU 0.15s WALL ( 862 calls) g_psi : 0.02s CPU 0.02s WALL ( 610 calls) cdiaghg : 2.77s CPU 2.82s WALL ( 841 calls) cegterg:over : 0.28s CPU 0.31s WALL ( 610 calls) cegterg:upda : 0.18s CPU 0.26s WALL ( 610 calls) cegterg:last : 0.13s CPU 0.13s WALL ( 231 calls) cdiaghg:chol : 0.14s CPU 0.16s WALL ( 841 calls) cdiaghg:inve : 0.03s CPU 0.06s WALL ( 841 calls) cdiaghg:para : 0.17s CPU 0.18s WALL ( 1682 calls) Called by h_psi: h_psi:vloc : 9.38s CPU 9.59s WALL ( 862 calls) h_psi:vnl : 0.53s CPU 0.47s WALL ( 862 calls) add_vuspsi : 0.20s CPU 0.18s WALL ( 862 calls) General routines calbec : 0.42s CPU 0.38s WALL ( 1093 calls) fft : 0.08s CPU 0.09s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 10.70s CPU 10.95s WALL ( 107880 calls) interpolate : 0.04s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 3.35s CPU 3.48s WALL ( 108328 calls) PWSCF : 18.30s CPU 19.80s WALL This run was terminated on: 20:55:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=