Program PWSCF v.5.1.1 starts on 29Oct2015 at 16:58:10 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 12 6 2 708 269 48 Max 13 7 3 723 293 57 Sum 593 325 101 34223 13495 2415 bravais-lattice index = 14 lattice parameter (alat) = 4.7375 a.u. unit-cell volume = 342.5842 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 4.737543 celldm(2)= 1.021141 celldm(3)= 3.155166 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 1.021141 0.000000 ) a(3) = ( 0.000000 0.000000 3.155166 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.979297 -0.000000 ) b(3) = ( 0.000000 0.000000 0.316941 ) PseudoPot. # 1 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 C read from file: /home/autes/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. # 3 for N read from file: /home/autes/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 B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops. (no 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 inv. 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 inv. 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 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.1056469), wk = 0.0082305 k( 3) = ( 0.0000000 0.1088108 -0.0000000), wk = 0.0082305 k( 4) = ( 0.0000000 0.1088108 0.1056469), wk = 0.0164609 k( 5) = ( 0.0000000 0.2176215 -0.0000000), wk = 0.0082305 k( 6) = ( 0.0000000 0.2176215 0.1056469), wk = 0.0164609 k( 7) = ( 0.0000000 0.3264323 -0.0000000), wk = 0.0082305 k( 8) = ( 0.0000000 0.3264323 0.1056469), wk = 0.0164609 k( 9) = ( 0.0000000 0.4352431 -0.0000000), wk = 0.0082305 k( 10) = ( 0.0000000 0.4352431 0.1056469), wk = 0.0164609 k( 11) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0082305 k( 12) = ( 0.1111111 -0.0000000 0.1056469), wk = 0.0164609 k( 13) = ( 0.1111111 0.1088108 -0.0000000), wk = 0.0164609 k( 14) = ( 0.1111111 0.1088108 0.1056469), wk = 0.0329218 k( 15) = ( 0.1111111 0.2176215 -0.0000000), wk = 0.0164609 k( 16) = ( 0.1111111 0.2176215 0.1056469), wk = 0.0329218 k( 17) = ( 0.1111111 0.3264323 -0.0000000), wk = 0.0164609 k( 18) = ( 0.1111111 0.3264323 0.1056469), wk = 0.0329218 k( 19) = ( 0.1111111 0.4352431 -0.0000000), wk = 0.0164609 k( 20) = ( 0.1111111 0.4352431 0.1056469), wk = 0.0329218 k( 21) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0082305 k( 22) = ( 0.2222222 -0.0000000 0.1056469), wk = 0.0164609 k( 23) = ( 0.2222222 0.1088108 -0.0000000), wk = 0.0164609 k( 24) = ( 0.2222222 0.1088108 0.1056469), wk = 0.0329218 k( 25) = ( 0.2222222 0.2176215 -0.0000000), wk = 0.0164609 k( 26) = ( 0.2222222 0.2176215 0.1056469), wk = 0.0329218 k( 27) = ( 0.2222222 0.3264323 -0.0000000), wk = 0.0164609 k( 28) = ( 0.2222222 0.3264323 0.1056469), wk = 0.0329218 k( 29) = ( 0.2222222 0.4352431 -0.0000000), wk = 0.0164609 k( 30) = ( 0.2222222 0.4352431 0.1056469), wk = 0.0329218 k( 31) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0082305 k( 32) = ( 0.3333333 -0.0000000 0.1056469), wk = 0.0164609 k( 33) = ( 0.3333333 0.1088108 -0.0000000), wk = 0.0164609 k( 34) = ( 0.3333333 0.1088108 0.1056469), wk = 0.0329218 k( 35) = ( 0.3333333 0.2176215 -0.0000000), wk = 0.0164609 k( 36) = ( 0.3333333 0.2176215 0.1056469), wk = 0.0329218 k( 37) = ( 0.3333333 0.3264323 -0.0000000), wk = 0.0164609 k( 38) = ( 0.3333333 0.3264323 0.1056469), wk = 0.0329218 k( 39) = ( 0.3333333 0.4352431 -0.0000000), wk = 0.0164609 k( 40) = ( 0.3333333 0.4352431 0.1056469), wk = 0.0329218 k( 41) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0082305 k( 42) = ( 0.4444444 -0.0000000 0.1056469), wk = 0.0164609 k( 43) = ( 0.4444444 0.1088108 -0.0000000), wk = 0.0164609 k( 44) = ( 0.4444444 0.1088108 0.1056469), wk = 0.0329218 k( 45) = ( 0.4444444 0.2176215 -0.0000000), wk = 0.0164609 k( 46) = ( 0.4444444 0.2176215 0.1056469), wk = 0.0329218 k( 47) = ( 0.4444444 0.3264323 -0.0000000), wk = 0.0164609 k( 48) = ( 0.4444444 0.3264323 0.1056469), wk = 0.0329218 k( 49) = ( 0.4444444 0.4352431 -0.0000000), wk = 0.0164609 k( 50) = ( 0.4444444 0.4352431 0.1056469), wk = 0.0329218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0082305 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0164609 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0082305 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0164609 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0082305 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0082305 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0164609 k( 11) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0082305 k( 12) = ( 0.1111111 0.0000000 0.3333333), wk = 0.0164609 k( 13) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0164609 k( 14) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0329218 k( 15) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0164609 k( 16) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0329218 k( 17) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0164609 k( 18) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0329218 k( 19) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0164609 k( 20) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0329218 k( 21) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0082305 k( 22) = ( 0.2222222 0.0000000 0.3333333), wk = 0.0164609 k( 23) = ( 0.2222222 0.1111111 -0.0000000), wk = 0.0164609 k( 24) = ( 0.2222222 0.1111111 0.3333333), wk = 0.0329218 k( 25) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0164609 k( 26) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0329218 k( 27) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0164609 k( 28) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0329218 k( 29) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0164609 k( 30) = ( 0.2222222 0.4444444 0.3333333), wk = 0.0329218 k( 31) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0082305 k( 32) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0164609 k( 33) = ( 0.3333333 0.1111111 -0.0000000), wk = 0.0164609 k( 34) = ( 0.3333333 0.1111111 0.3333333), wk = 0.0329218 k( 35) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0164609 k( 36) = ( 0.3333333 0.2222222 0.3333333), wk = 0.0329218 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0164609 k( 38) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0329218 k( 39) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0164609 k( 40) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0329218 k( 41) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0082305 k( 42) = ( 0.4444444 0.0000000 0.3333333), wk = 0.0164609 k( 43) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0164609 k( 44) = ( 0.4444444 0.1111111 0.3333333), wk = 0.0329218 k( 45) = ( 0.4444444 0.2222222 -0.0000000), wk = 0.0164609 k( 46) = ( 0.4444444 0.2222222 0.3333333), wk = 0.0329218 k( 47) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0164609 k( 48) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0329218 k( 49) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0164609 k( 50) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0329218 Dense grid: 34223 G-vectors FFT dimensions: ( 27, 27, 90) Smooth grid: 13495 G-vectors FFT dimensions: ( 24, 24, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 64, 38) NL pseudopotentials 0.05 Mb ( 32, 112) Each V/rho on FFT grid 0.02 Mb ( 1458) Each G-vector array 0.01 Mb ( 710) G-vector shells 0.00 Mb ( 338) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 64, 152) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 0.13 Mb ( 112, 2, 38) Arrays for rho mixing 0.18 Mb ( 1458, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 29.99878, renormalised to 30.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 43.5 secs per-process dynamical memory: 20.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 51.6 secs total energy = -91.26145749 Ry Harris-Foulkes estimate = -91.48230900 Ry estimated scf accuracy < 0.67868502 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 1.5 total cpu time spent up to now is 56.0 secs total energy = -91.27486358 Ry Harris-Foulkes estimate = -91.31586354 Ry estimated scf accuracy < 0.14538701 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.85E-04, avg # of iterations = 3.4 total cpu time spent up to now is 61.4 secs total energy = -91.28234958 Ry Harris-Foulkes estimate = -91.29094333 Ry estimated scf accuracy < 0.04208130 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.4 total cpu time spent up to now is 65.7 secs total energy = -91.28164137 Ry Harris-Foulkes estimate = -91.28513250 Ry estimated scf accuracy < 0.01503098 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.01E-05, avg # of iterations = 2.5 total cpu time spent up to now is 70.1 secs total energy = -91.28292651 Ry Harris-Foulkes estimate = -91.28317791 Ry estimated scf accuracy < 0.00188640 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-06, avg # of iterations = 4.3 total cpu time spent up to now is 76.1 secs total energy = -91.28314244 Ry Harris-Foulkes estimate = -91.28319215 Ry estimated scf accuracy < 0.00028930 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.64E-07, avg # of iterations = 2.2 total cpu time spent up to now is 80.3 secs total energy = -91.28319365 Ry Harris-Foulkes estimate = -91.28317252 Ry estimated scf accuracy < 0.00006797 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 1.9 total cpu time spent up to now is 84.4 secs total energy = -91.28319945 Ry Harris-Foulkes estimate = -91.28319957 Ry estimated scf accuracy < 0.00000570 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 2.0 total cpu time spent up to now is 88.6 secs total energy = -91.28320042 Ry Harris-Foulkes estimate = -91.28320017 Ry estimated scf accuracy < 0.00000064 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 2.6 total cpu time spent up to now is 94.7 secs total energy = -91.28320060 Ry Harris-Foulkes estimate = -91.28320075 Ry estimated scf accuracy < 0.00000066 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 99.5 secs total energy = -91.28320082 Ry Harris-Foulkes estimate = -91.28320073 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 104.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1679 PWs) bands (ev): -9.8217 -9.8217 -7.5745 -7.5745 -6.4089 -6.4089 -0.5407 -0.5407 0.6616 0.6616 5.3824 5.3824 5.8786 5.8786 6.3796 6.3796 6.6964 6.6964 7.4602 7.4602 7.5202 7.5202 8.4438 8.4438 8.7209 8.7209 10.9359 10.9359 13.6347 13.6347 15.4544 15.4544 15.6231 15.6231 17.2162 17.2162 18.1495 18.1495 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 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 0.1056 ( 1654 PWs) bands (ev): -9.8078 -9.8078 -7.7128 -7.7128 -6.1904 -6.1904 -1.3201 -1.3201 2.0696 2.0696 4.3602 4.3602 5.3988 5.3988 5.9009 5.9009 7.3425 7.3425 7.3885 7.3885 8.4451 8.4451 8.5724 8.5724 8.9110 8.9110 10.4318 10.4318 13.4001 13.4001 15.3414 15.3414 15.4403 15.4403 17.3104 17.3104 18.1529 18.1529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1088-0.0000 ( 1668 PWs) bands (ev): -9.6306 -9.6306 -7.4082 -7.4081 -6.2284 -6.2284 -0.3892 -0.3890 0.8251 0.8255 4.3457 4.3457 5.7497 5.7520 6.0265 6.0265 6.4465 6.4489 7.2709 7.2727 7.5612 7.5613 8.0689 8.0706 8.4956 8.4956 10.5369 10.5370 12.4990 12.4992 15.6654 15.6654 16.3097 16.3102 17.9743 17.9751 18.4602 18.4608 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 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1088 0.1056 ( 1653 PWs) bands (ev): -9.6170 -9.6170 -7.5402 -7.5401 -6.0211 -6.0211 -1.1219 -1.1219 2.1060 2.1064 4.0124 4.0125 4.8491 4.8491 6.0474 6.0474 6.5315 6.5317 7.4521 7.4521 7.5199 7.5202 8.5234 8.5238 8.6116 8.6116 10.3696 10.3700 12.4377 12.4378 15.4386 15.4386 16.2962 16.2967 18.1134 18.1135 18.5124 18.5133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2176-0.0000 ( 1666 PWs) bands (ev): -9.0709 -9.0709 -6.9543 -6.9542 -5.7121 -5.7120 -0.0817 -0.0813 1.2564 1.2578 2.6706 2.6713 3.9229 3.9241 4.7248 4.7258 6.4454 6.4454 7.0264 7.0287 7.7767 7.7790 7.8268 7.8270 8.6006 8.6006 9.4945 9.4956 10.5681 10.5691 15.7671 15.7671 17.6784 17.6796 18.3648 18.3662 19.2336 19.3491 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 0.9456 0.9417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2176 0.1056 ( 1667 PWs) bands (ev): -9.0582 -9.0582 -7.0636 -7.0635 -5.5454 -5.5453 -0.5509 -0.5507 1.6104 1.6116 2.9057 2.9060 3.9909 3.9912 5.1650 5.1654 6.0076 6.0077 6.4623 6.4623 7.5461 7.5462 7.7422 7.7422 8.6824 8.6824 9.8574 9.8580 10.9059 10.9064 15.6699 15.6699 17.6263 17.6274 18.1856 18.1867 19.1030 19.1039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3264-0.0000 ( 1672 PWs) bands (ev): -8.1966 -8.1965 -6.4240 -6.4239 -4.9615 -4.9615 -0.3766 -0.3765 1.3236 1.3236 1.9725 1.9745 2.3751 2.3758 3.0586 3.0596 6.2567 6.2591 7.0537 7.0549 7.0569 7.0584 8.1339 8.1339 8.6311 8.6312 8.7319 8.7324 9.4665 9.4674 15.8865 15.8865 17.8569 17.8570 18.8865 18.8875 19.8653 19.8660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3264 0.1056 ( 1676 PWs) bands (ev): -8.1856 -8.1856 -6.4844 -6.4843 -4.8839 -4.8838 -0.1046 -0.1045 0.7547 0.7553 1.3318 1.3324 2.7929 2.7936 4.3816 4.3821 5.5977 5.5986 6.4428 6.4442 7.0672 7.0672 8.0859 8.0859 8.6710 8.6711 8.9109 8.9111 9.7832 9.7836 15.8864 15.8864 17.6507 17.6510 18.8443 18.8448 19.6883 19.6890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4352-0.0000 ( 1690 PWs) bands (ev): -7.1616 -7.1616 -6.3868 -6.3867 -4.2593 -4.2592 -0.6748 -0.6745 0.0011 0.0011 0.6842 0.6845 2.9603 2.9616 3.8526 3.8540 4.9644 4.9662 5.4528 5.4549 7.7127 7.7127 8.1781 8.1781 8.5794 8.5794 8.7917 8.7919 9.2433 9.2436 15.9850 15.9850 17.2906 17.2906 19.5056 19.5056 20.0562 20.0580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4352 0.1056 ( 1690 PWs) bands (ev): -7.1545 -7.1544 -6.3952 -6.3951 -4.2787 -4.2787 -0.5298 -0.5297 -0.1190 -0.1189 1.1441 1.1442 1.9327 1.9331 3.8458 3.8464 5.2096 5.2097 6.4561 6.4568 7.7165 7.7165 8.1710 8.1710 8.2569 8.2570 8.5826 8.5826 8.9430 8.9432 15.9841 15.9841 17.5423 17.5425 19.7069 19.7071 20.2358 20.2371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 1666 PWs) bands (ev): -9.6200 -9.6200 -7.3956 -7.3955 -6.1979 -6.1979 -0.3756 -0.3755 0.8481 0.8482 4.7362 4.7366 5.5400 5.5400 5.6456 5.6467 6.5780 6.5809 7.2230 7.2236 7.6083 7.6084 7.7684 7.7704 8.8906 8.8906 10.4650 10.4661 13.5854 13.5854 14.0329 14.0336 16.1504 16.1512 17.8376 17.8379 18.5728 18.5739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1056 ( 1660 PWs) bands (ev): -9.6065 -9.6065 -7.5260 -7.5259 -5.9914 -5.9914 -1.1107 -1.1107 2.1438 2.1438 4.1327 4.1337 5.1957 5.1967 5.5551 5.5551 6.3199 6.3202 7.3270 7.3289 7.4964 7.4964 8.5918 8.5939 9.0539 9.0539 10.2317 10.2328 13.3932 13.3932 13.8970 13.8973 16.1551 16.1559 17.9349 17.9357 18.9653 18.9665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1088-0.0000 ( 1678 PWs) bands (ev): -9.4301 -9.4301 -7.2318 -7.2317 -6.0175 -6.0175 -0.2246 -0.2244 1.0075 1.0080 4.4397 4.4401 4.9953 4.9956 5.5031 5.5048 6.4872 6.4897 6.5923 6.5937 7.5154 7.5191 7.6596 7.6619 8.3140 8.3165 10.1879 10.1892 12.4925 12.4928 14.1773 14.1778 17.1030 17.1037 17.8657 17.8660 18.9277 18.9283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1088 0.1056 ( 1670 PWs) bands (ev): -9.4169 -9.4169 -7.3559 -7.3558 -5.8222 -5.8221 -0.9141 -0.9140 2.1854 2.1859 3.9800 3.9812 4.8565 4.8574 5.3122 5.3129 6.4089 6.4099 6.6571 6.6576 7.3627 7.3650 7.8141 7.8153 8.5654 8.5686 10.2115 10.2132 12.4251 12.4257 14.0848 14.0850 17.1025 17.1032 18.6035 18.6042 18.9291 18.9304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2176-0.0000 ( 1676 PWs) bands (ev): -8.8744 -8.8744 -6.7862 -6.7861 -5.5011 -5.5011 0.0884 0.0888 1.4242 1.4256 2.8489 2.8497 4.0439 4.0453 4.8419 4.8433 5.4825 5.4836 6.4509 6.4534 7.2308 7.2381 7.5664 7.5704 8.1151 8.1190 9.3833 9.3850 10.6267 10.6276 14.3572 14.3573 17.6415 17.6419 18.7144 18.7151 19.5210 19.5224 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 0.1897 0.1806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2176 0.1056 ( 1672 PWs) bands (ev): -8.8621 -8.8621 -6.8878 -6.8877 -5.3456 -5.3456 -0.3479 -0.3478 1.7584 1.7597 3.0306 3.0311 4.0758 4.0764 5.2567 5.2579 5.4695 5.4713 6.1417 6.1443 6.8595 6.8600 7.4145 7.4211 7.8394 7.8460 9.7169 9.7185 10.8897 10.8904 14.3139 14.3140 17.9782 17.9787 18.7219 18.7226 19.4122 19.4137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3264-0.0000 ( 1681 PWs) bands (ev): -8.0082 -8.0081 -6.2687 -6.2685 -4.7495 -4.7494 -0.1727 -0.1725 1.4934 1.4935 2.1244 2.1264 2.5517 2.5525 3.2445 3.2455 5.9559 5.9576 6.3836 6.3869 6.9848 6.9898 7.2872 7.2887 7.7107 7.7135 8.7185 8.7189 9.4962 9.4970 14.4914 14.4916 17.5557 17.5562 19.2250 19.2259 19.7709 19.7729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3264 0.1056 ( 1693 PWs) bands (ev): -7.9976 -7.9976 -6.3240 -6.3239 -4.6787 -4.6786 0.0996 0.0997 0.9460 0.9467 1.5103 1.5109 2.9609 2.9617 4.4595 4.4600 5.5410 5.5422 6.1277 6.1286 6.6240 6.6249 7.2150 7.2158 7.7653 7.7665 8.8184 8.8192 9.7056 9.7060 14.4815 14.4817 17.4967 17.4973 19.2858 19.2861 19.7327 19.7341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4352-0.0000 ( 1692 PWs) bands (ev): -6.9878 -6.9877 -6.2315 -6.2313 -4.0487 -4.0486 -0.4652 -0.4648 0.1968 0.1969 0.9003 0.9006 3.0877 3.0891 3.9834 3.9849 5.0002 5.0023 5.5756 5.5777 6.8805 6.8812 7.3546 7.3550 7.6595 7.6597 8.6263 8.6265 9.1179 9.1182 14.5535 14.5538 17.2908 17.2910 19.7460 19.7466 19.7705 19.7712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4352 0.1056 ( 1694 PWs) bands (ev): -6.9810 -6.9809 -6.2393 -6.2391 -4.0677 -4.0676 -0.3245 -0.3243 0.0846 0.0847 1.3448 1.3450 2.1058 2.1062 3.9827 3.9835 5.2286 5.2289 6.3956 6.3979 6.9493 6.9514 7.3396 7.3406 7.6676 7.6685 8.2295 8.2302 8.8513 8.8517 14.5461 14.5464 17.2150 17.2152 19.4558 19.4564 19.8389 19.8400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 1680 PWs) bands (ev): -9.0287 -9.0287 -6.9035 -6.9034 -5.5720 -5.5720 -0.0343 -0.0342 1.3824 1.3827 2.9066 2.9069 3.5378 3.5382 4.8232 4.8242 5.9849 5.9849 7.0411 7.0420 7.7180 7.7187 7.8072 7.8073 9.2170 9.2183 9.3925 9.3925 11.6906 11.6912 13.3826 13.3826 17.1898 17.1910 18.3546 18.3556 19.2659 19.2659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1056 ( 1689 PWs) bands (ev): -9.0164 -9.0164 -7.0067 -7.0066 -5.4077 -5.4077 -0.5164 -0.5163 1.7882 1.7887 2.9770 2.9786 3.9620 3.9628 5.0018 5.0024 5.7850 5.7856 5.9962 5.9963 7.7446 7.7446 7.9308 7.9308 9.4859 9.4860 9.5227 9.5229 11.8805 11.8807 13.2893 13.2893 17.1920 17.1932 18.3827 18.3832 18.9346 18.9351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1088-0.0000 ( 1686 PWs) bands (ev): -8.8429 -8.8428 -6.7479 -6.7478 -5.3915 -5.3915 0.1206 0.1208 1.5287 1.5293 3.0751 3.0754 3.6597 3.6603 4.8579 4.8591 5.1262 5.1266 6.5804 6.5855 7.0547 7.0616 7.8287 7.8297 8.5280 8.5294 9.2039 9.2055 11.8047 11.8055 12.4579 12.4584 17.6876 17.6882 18.2677 18.2690 19.5381 19.5391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1088 0.1056 ( 1684 PWs) bands (ev): -8.8309 -8.8309 -6.8451 -6.8450 -5.2376 -5.2376 -0.3255 -0.3255 1.9112 1.9119 3.0836 3.0852 4.0441 4.0455 4.9033 4.9047 5.2659 5.2663 5.8756 5.8761 6.9484 6.9503 7.8141 7.8148 8.3606 8.3626 9.5474 9.5498 11.8412 11.8432 12.5119 12.5133 18.0661 18.0666 18.3916 18.3921 19.3711 19.3719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2176-0.0000 ( 1684 PWs) bands (ev): -8.3006 -8.3006 -6.3278 -6.3276 -4.8738 -4.8737 0.4825 0.4828 1.8946 1.8965 3.2903 3.2913 3.5872 3.5885 3.9344 3.9358 4.8297 4.8312 5.2162 5.2194 5.8424 5.8443 7.1775 7.1784 8.0288 8.0307 8.8591 8.8607 10.5905 10.5911 12.0798 12.0799 16.8826 16.8827 18.7901 18.7906 19.5124 19.5132 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 0.7700 0.7628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2176 0.1056 ( 1688 PWs) bands (ev): -8.2895 -8.2895 -6.4048 -6.4046 -4.7552 -4.7552 0.2234 0.2235 1.9989 2.0004 3.1324 3.1343 3.5022 3.5040 4.4629 4.4631 4.9940 4.9950 5.3827 5.3863 5.9578 5.9619 6.7183 6.7194 7.4685 7.4704 9.0896 9.0915 10.6043 10.6053 12.1167 12.1171 17.6135 17.6140 18.8565 18.8572 19.5029 19.5036 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 0.5492 0.5303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3264-0.0000 ( 1695 PWs) bands (ev): -7.4615 -7.4615 -5.8458 -5.8456 -4.1177 -4.1177 0.4126 0.4129 1.9514 1.9522 2.4455 2.4472 3.0443 3.0455 3.6974 3.6995 4.4129 4.4146 4.9565 4.9575 5.7592 5.7616 6.4034 6.4057 7.2034 7.2057 8.3178 8.3184 9.2756 9.2763 12.1346 12.1349 16.6522 16.6525 18.1671 18.1676 18.9955 18.9961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3264 0.1056 ( 1692 PWs) bands (ev): -7.4523 -7.4522 -5.8863 -5.8861 -4.0677 -4.0676 0.6870 0.6873 1.4934 1.4944 1.9840 1.9847 3.3087 3.3101 4.0297 4.0308 4.6060 4.6073 5.3309 5.3319 5.7818 5.7866 6.1015 6.1055 6.8545 6.8564 8.3688 8.3698 9.2811 9.2816 12.0660 12.0663 16.9806 16.9812 18.0699 18.0705 19.0576 19.0586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4352-0.0000 ( 1703 PWs) bands (ev): -6.4909 -6.4908 -5.7995 -5.7993 -3.4201 -3.4201 0.1468 0.1473 0.7531 0.7533 1.5324 1.5328 3.3193 3.3207 4.2781 4.2802 4.8437 4.8474 5.3595 5.3597 5.5285 5.5302 5.7391 5.7420 6.0551 6.0565 8.0409 8.0413 8.5958 8.5963 12.0431 12.0434 16.8757 16.8761 18.3253 18.3260 18.7507 18.7524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4352 0.1056 ( 1696 PWs) bands (ev): -6.4852 -6.4851 -5.8056 -5.8054 -3.4376 -3.4376 0.2748 0.2751 0.6634 0.6637 1.9168 1.9171 2.5749 2.5753 4.2908 4.2922 4.7528 4.7555 5.3468 5.3503 5.6393 5.6422 5.8709 5.8720 6.5488 6.5501 7.9231 7.9235 8.4769 8.4775 12.0582 12.0586 16.4458 16.4460 17.6753 17.6755 18.7080 18.7092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 1684 PWs) bands (ev): -8.1036 -8.1035 -6.3103 -6.3101 -4.5512 -4.5512 -0.4060 -0.4059 1.1728 1.1730 1.8275 1.8278 2.4404 2.4415 3.0256 3.0258 6.4619 6.4630 6.6272 6.6272 7.2115 7.2128 7.9365 7.9366 8.3687 8.3693 9.9863 9.9864 10.1869 10.1869 12.9153 12.9153 18.1900 18.1909 18.9500 18.9503 19.2595 19.2601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1056 ( 1692 PWs) bands (ev): -8.0936 -8.0936 -6.3624 -6.3623 -4.4753 -4.4753 -0.1859 -0.1854 0.7789 0.7805 1.2115 1.2128 2.6400 2.6404 4.3239 4.3240 5.7980 5.7988 6.6329 6.6330 6.6462 6.6473 7.9190 7.9190 8.6637 8.6646 10.2102 10.2103 10.2396 10.2398 12.9028 12.9028 18.0537 18.0539 18.5490 18.5491 19.1125 19.1127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1088-0.0000 ( 1685 PWs) bands (ev): -7.9260 -7.9259 -6.1674 -6.1672 -4.3695 -4.3695 -0.2194 -0.2193 1.3412 1.3413 1.9636 1.9639 2.5814 2.5824 3.1647 3.1650 5.7200 5.7203 6.4431 6.4463 7.0433 7.0463 7.2675 7.2696 8.3887 8.3901 9.0049 9.0051 10.2627 10.2629 11.9957 11.9957 18.0867 18.0876 18.9532 18.9536 19.2721 19.2741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1088 0.1056 ( 1690 PWs) bands (ev): -7.9163 -7.9163 -6.2157 -6.2156 -4.2998 -4.2998 -0.0015 -0.0010 0.9658 0.9675 1.3749 1.3762 2.7679 2.7683 4.3391 4.3397 5.5747 5.5761 6.0474 6.0487 6.6516 6.6525 7.2124 7.2150 8.5589 8.5600 9.1288 9.1302 10.3179 10.3188 11.9938 11.9942 18.0750 18.0759 18.6286 18.6289 19.4535 19.4549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2176-0.0000 ( 1704 PWs) bands (ev): -7.4114 -7.4113 -5.7826 -5.7824 -3.8468 -3.8468 0.3209 0.3211 1.8097 1.8099 2.3045 2.3058 2.8341 2.8347 3.5216 3.5220 4.2315 4.2322 5.3188 5.3215 6.0568 6.0609 6.8182 6.8200 7.5691 7.5699 8.1345 8.1360 10.1622 10.1623 10.2531 10.2534 16.8444 16.8448 18.1806 18.1810 18.8372 18.8384 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 k = 0.3333 0.2176 0.1056 ( 1695 PWs) bands (ev): -7.4026 -7.4026 -5.8196 -5.8194 -3.7967 -3.7967 0.5361 0.5367 1.5021 1.5038 1.8266 1.8282 3.0484 3.0491 3.6548 3.6554 4.7609 4.7618 5.3881 5.3899 5.9393 5.9423 6.6184 6.6202 7.4296 7.4305 8.2440 8.2458 9.9536 9.9554 10.3101 10.3115 17.2925 17.2932 17.9172 17.9178 18.8777 18.8790 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 k = 0.3333 0.3264-0.0000 ( 1695 PWs) bands (ev): -6.6298 -6.6297 -5.3336 -5.3333 -3.0811 -3.0811 1.0565 1.0568 2.0578 2.0602 2.2340 2.2347 2.8135 2.8162 3.5840 3.5854 3.8717 3.8728 4.3205 4.3215 4.7595 4.7607 6.0276 6.0285 6.9332 6.9343 7.6258 7.6274 8.5605 8.5608 10.0399 10.0402 15.9815 15.9815 17.6176 17.6183 18.0780 18.0794 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 k = 0.3333 0.3264 0.1056 ( 1699 PWs) bands (ev): -6.6228 -6.6228 -5.3531 -5.3528 -3.0649 -3.0649 1.3061 1.3067 2.0430 2.0453 2.1470 2.1497 2.5147 2.5187 3.1658 3.1668 3.9382 3.9395 4.5251 4.5267 5.3514 5.3520 5.8903 5.8915 6.9753 6.9766 7.5724 7.5740 8.4580 8.4584 9.9190 9.9194 16.5656 16.5659 16.7838 16.7843 18.3424 18.3439 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 k = 0.3333 0.4352-0.0000 ( 1695 PWs) bands (ev): -5.7676 -5.7675 -5.2260 -5.2258 -2.3844 -2.3844 1.0766 1.0774 1.4979 1.4979 2.3501 2.3518 2.6388 2.6396 3.3678 3.3688 3.9091 3.9096 4.4437 4.4447 4.8902 4.8919 5.2452 5.2471 6.3579 6.3585 7.1225 7.1234 7.6433 7.6439 9.7455 9.7458 15.8690 15.8692 17.0310 17.0315 17.9588 17.9600 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 k = 0.3333 0.4352 0.1056 ( 1698 PWs) bands (ev): -5.7638 -5.7637 -5.2295 -5.2293 -2.3992 -2.3991 1.1790 1.1796 1.4335 1.4342 2.4329 2.4346 2.7394 2.7406 3.3590 3.3610 3.8310 3.8315 4.0205 4.0209 4.8889 4.8901 5.4007 5.4020 6.4187 6.4194 7.1886 7.1890 7.7045 7.7050 9.8174 9.8178 15.9007 15.9009 16.4961 16.4963 17.8681 17.8695 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 k = 0.4444-0.0000-0.0000 ( 1694 PWs) bands (ev): -7.0095 -7.0094 -6.2142 -6.2141 -3.1641 -3.1640 -1.5275 -1.5275 -0.2957 -0.2956 0.4626 0.4627 3.5381 3.5385 3.7265 3.7271 5.2341 5.2347 5.3888 5.3894 7.2988 7.2988 7.7929 7.7929 8.7624 8.7629 9.2482 9.2487 11.1629 11.1629 12.1433 12.1433 18.5424 18.5425 18.5987 18.5988 19.5441 19.5457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1056 ( 1705 PWs) bands (ev): -7.0037 -7.0037 -6.2212 -6.2211 -3.1968 -3.1968 -1.5359 -1.5359 -0.1674 -0.1674 0.7083 0.7083 2.3480 2.3480 3.9914 3.9916 5.4883 5.4887 6.3887 6.3888 7.3002 7.3002 7.7911 7.7911 8.2181 8.2188 8.9958 8.9962 11.1595 11.1595 12.1471 12.1471 18.5723 18.5730 19.0006 19.0010 19.7622 19.7632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1088-0.0000 ( 1690 PWs) bands (ev): -6.8471 -6.8470 -6.0715 -6.0713 -2.9812 -2.9811 -1.3460 -1.3459 -0.1012 -0.1011 0.6314 0.6315 3.6569 3.6572 3.8122 3.8128 5.2674 5.2680 5.4803 5.4804 6.5491 6.5494 7.0622 7.0631 8.6184 8.6190 9.0663 9.0669 10.2790 10.2794 11.1976 11.1977 18.5280 18.5286 18.6760 18.6766 19.3503 19.3513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1088 0.1056 ( 1685 PWs) bands (ev): -6.8416 -6.8416 -6.0780 -6.0779 -3.0127 -3.0127 -1.3541 -1.3540 0.0220 0.0221 0.8661 0.8662 2.5118 2.5119 4.1004 4.1006 5.4886 5.4894 6.2568 6.2584 6.6396 6.6410 7.0547 7.0563 8.1981 8.1988 8.9092 8.9096 10.2392 10.2394 11.2079 11.2080 18.1514 18.1521 18.3915 18.3920 19.7444 19.7448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2176-0.0000 ( 1705 PWs) bands (ev): -6.3844 -6.3843 -5.6776 -5.6774 -2.4537 -2.4537 -0.8192 -0.8191 0.4593 0.4595 1.1017 1.1019 3.7551 3.7565 4.0524 4.0537 5.0256 5.0258 5.2627 5.2674 5.4620 5.4676 5.8531 5.8541 7.9193 7.9201 8.1704 8.1713 9.0804 9.0813 9.2523 9.2525 17.4246 17.4255 18.3022 18.3036 18.4475 18.4486 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 k = 0.4444 0.2176 0.1056 ( 1699 PWs) bands (ev): -6.3797 -6.3796 -5.6829 -5.6827 -2.4814 -2.4814 -0.8264 -0.8263 0.5620 0.5623 1.2981 1.2983 2.9636 2.9639 4.2277 4.2287 4.8841 4.8844 5.3674 5.3696 5.6624 5.6654 6.2448 6.2464 7.8278 7.8297 8.2329 8.2343 8.9615 8.9626 9.2896 9.2900 16.9559 16.9563 17.2079 17.2081 18.7913 18.7920 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 k = 0.4444 0.3264-0.0000 ( 1694 PWs) bands (ev): -5.7144 -5.7143 -5.1654 -5.1652 -1.6763 -1.6762 -0.0263 -0.0262 1.2650 1.2657 1.6824 1.6827 2.8602 2.8614 3.8390 3.8394 4.1692 4.1710 4.8472 4.8486 5.0619 5.0650 5.7874 5.7891 6.3773 6.3773 7.3471 7.3486 7.6060 7.6065 8.4792 8.4798 16.0856 16.0860 16.8650 16.8656 17.9923 17.9926 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 k = 0.4444 0.3264 0.1056 ( 1700 PWs) bands (ev): -5.7110 -5.7109 -5.1688 -5.1686 -1.6964 -1.6964 -0.0310 -0.0310 1.3017 1.3025 1.7923 1.7926 2.9722 2.9740 3.6234 3.6245 3.9927 3.9938 4.8133 4.8134 5.0160 5.0183 5.8664 5.8676 6.4399 6.4405 7.3135 7.3148 7.7592 7.7600 8.5600 8.5607 16.1174 16.1177 16.3272 16.3276 18.0484 18.0492 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 k = 0.4444 0.4352-0.0000 ( 1701 PWs) bands (ev): -5.0715 -5.0714 -4.8430 -4.8429 -0.9678 -0.9678 0.7507 0.7507 1.5731 1.5745 1.7039 1.7046 2.6087 2.6104 3.3259 3.3277 3.7707 3.7725 4.3211 4.3223 4.7080 4.7093 5.4845 5.4850 5.9187 5.9205 6.2569 6.2587 7.3501 7.3502 8.2271 8.2273 15.3215 15.3216 15.8337 15.8340 17.4384 17.4388 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 k = 0.4444 0.4352 0.1056 ( 1693 PWs) bands (ev): -5.0700 -5.0699 -4.8439 -4.8437 -0.9771 -0.9771 0.7554 0.7555 1.5338 1.5350 1.7187 1.7193 2.6317 2.6337 3.3973 3.3997 3.8181 3.8198 4.3093 4.3113 4.7273 4.7285 5.3383 5.3391 5.8994 5.9009 6.2797 6.2815 7.2713 7.2715 8.2538 8.2542 15.7543 15.7546 16.1717 16.1720 17.7439 17.7445 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 the Fermi energy is 10.6070 ev ! total energy = -91.28320091 Ry Harris-Foulkes estimate = -91.28320083 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 12.44795770 Ry hartree contribution = 14.51903720 Ry xc contribution = -32.91384778 Ry ewald contribution = -85.33626478 Ry smearing contrib. (-TS) = -0.00008324 Ry convergence has been achieved in 12 iterations Writing output data file B2CN.save init_run : 5.33s CPU 18.12s WALL ( 1 calls) electrons : 58.30s CPU 61.18s WALL ( 1 calls) Called by init_run: wfcinit : 3.11s CPU 5.20s WALL ( 1 calls) potinit : 0.40s CPU 1.93s WALL ( 1 calls) Called by electrons: c_bands : 49.96s CPU 50.75s WALL ( 12 calls) sum_band : 7.26s CPU 7.61s WALL ( 12 calls) v_of_rho : 0.25s CPU 1.06s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.23s CPU 0.72s WALL ( 13 calls) newd : 0.54s CPU 0.72s WALL ( 13 calls) mix_rho : 0.34s CPU 1.27s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.20s WALL ( 1250 calls) cegterg : 48.13s CPU 48.57s WALL ( 600 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.67s WALL ( 600 calls) addusdens : 0.20s CPU 0.20s WALL ( 12 calls) Called by *egterg: h_psi : 28.84s CPU 30.45s WALL ( 2099 calls) s_psi : 1.93s CPU 2.01s WALL ( 2099 calls) g_psi : 0.01s CPU 0.04s WALL ( 1449 calls) cdiaghg : 11.32s CPU 11.24s WALL ( 2049 calls) cegterg:over : 3.71s CPU 3.31s WALL ( 1449 calls) cegterg:upda : 0.07s CPU 0.32s WALL ( 1449 calls) cegterg:last : 0.03s CPU 0.17s WALL ( 600 calls) Called by h_psi: h_psi:vloc : 22.00s CPU 23.31s WALL ( 2099 calls) h_psi:vnl : 6.82s CPU 7.09s WALL ( 2099 calls) add_vuspsi : 0.96s CPU 1.61s WALL ( 2099 calls) General routines calbec : 7.87s CPU 7.19s WALL ( 2699 calls) fft : 0.76s CPU 1.60s WALL ( 387 calls) ffts : 0.04s CPU 0.31s WALL ( 100 calls) fftw : 25.07s CPU 26.53s WALL ( 276272 calls) interpolate : 0.11s CPU 0.39s WALL ( 100 calls) Parallel routines fft_scatter : 19.02s CPU 19.04s WALL ( 276759 calls) PWSCF : 1m 9.62s CPU 1m49.55s WALL This run was terminated on: 16:59:59 29Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=