Program PWSCF v.5.1.1 starts on 23Jul2015 at 15: 3:27 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 17 5 1093 427 71 Max 32 18 6 1100 439 75 Sum 1009 553 169 35099 13877 2333 bravais-lattice index = 14 lattice parameter (alat) = 6.2607 a.u. unit-cell volume = 351.6820 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 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)= 6.260662 celldm(2)= 1.000000 celldm(3)= 1.433142 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.433142 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.697767 ) PseudoPot. # 1 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. # 2 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 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 C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1395535), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2791070), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.1395535), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.2791070), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.1395535), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.2791070), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.1395535), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.2791070), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.1395535), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.2791070), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.1395535), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.2791070), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.1395535), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.2791070), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.1395535), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.2791070), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.1395535), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.2791070), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.1395535), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.2791070), wk = 0.0326531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0326531 Dense grid: 35099 G-vectors FFT dimensions: ( 40, 40, 54) Smooth grid: 13877 G-vectors FFT dimensions: ( 27, 27, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 108, 36) NL pseudopotentials 0.07 Mb ( 54, 84) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1100) G-vector shells 0.00 Mb ( 566) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 108, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.09 Mb ( 84, 2, 36) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 27.99989, renormalised to 28.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 24.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 5.0 secs total energy = -106.42069985 Ry Harris-Foulkes estimate = -106.54991565 Ry estimated scf accuracy < 0.43332343 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 1.0 total cpu time spent up to now is 6.3 secs total energy = -106.40849963 Ry Harris-Foulkes estimate = -106.44434113 Ry estimated scf accuracy < 0.11016523 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 2.5 total cpu time spent up to now is 7.9 secs total energy = -106.41299273 Ry Harris-Foulkes estimate = -106.41951521 Ry estimated scf accuracy < 0.01817506 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.49E-05, avg # of iterations = 4.6 total cpu time spent up to now is 10.2 secs total energy = -106.41556630 Ry Harris-Foulkes estimate = -106.41792911 Ry estimated scf accuracy < 0.00609431 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 2.7 total cpu time spent up to now is 11.8 secs total energy = -106.41583157 Ry Harris-Foulkes estimate = -106.41615836 Ry estimated scf accuracy < 0.00078560 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 4.4 total cpu time spent up to now is 14.1 secs total energy = -106.41600501 Ry Harris-Foulkes estimate = -106.41602500 Ry estimated scf accuracy < 0.00004368 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.1 total cpu time spent up to now is 15.8 secs total energy = -106.41601341 Ry Harris-Foulkes estimate = -106.41601314 Ry estimated scf accuracy < 0.00000159 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 17.5 secs total energy = -106.41601382 Ry Harris-Foulkes estimate = -106.41601367 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 2.6 total cpu time spent up to now is 19.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1739 PWs) bands (ev): -18.3660 -18.3660 -12.9521 -12.9521 -9.0429 -9.0429 -9.0420 -9.0420 -6.9501 -6.9501 -4.1131 -4.1131 -2.7492 -2.7492 -1.5412 -1.5412 -1.5390 -1.5390 -1.0513 -1.0513 1.5051 1.5051 2.6182 2.6182 4.7398 4.7398 4.7410 4.7410 10.9107 10.9107 10.9200 10.9200 10.9218 10.9218 14.7766 14.7766 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 k = 0.0000 0.0000 0.1396 ( 1747 PWs) bands (ev): -18.3604 -18.3604 -12.9713 -12.9713 -9.0413 -9.0413 -9.0404 -9.0404 -6.9468 -6.9468 -4.0930 -4.0930 -2.7744 -2.7744 -1.5452 -1.5452 -1.5430 -1.5430 -1.0640 -1.0640 1.6456 1.6456 2.5604 2.5604 4.7202 4.7202 4.7214 4.7214 10.8288 10.8288 10.9348 10.9348 10.9460 10.9460 14.8740 14.8740 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 k = 0.0000 0.0000 0.2791 ( 1735 PWs) bands (ev): -18.3513 -18.3513 -13.0023 -13.0023 -9.0387 -9.0387 -9.0378 -9.0378 -6.9412 -6.9412 -4.0580 -4.0580 -2.8184 -2.8184 -1.5514 -1.5514 -1.5492 -1.5492 -1.0846 -1.0846 1.9649 1.9649 2.3791 2.3791 4.6894 4.6894 4.6906 4.6906 10.6799 10.6799 10.9722 10.9722 10.9835 10.9835 15.0567 15.0567 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 k = 0.0000 0.1429-0.0000 ( 1747 PWs) bands (ev): -18.1683 -18.1683 -13.1752 -13.1750 -9.8221 -9.8212 -8.9483 -8.9478 -5.9957 -5.9946 -4.6644 -4.6629 -2.4988 -2.4971 -1.8529 -1.8519 -1.8000 -1.7971 -0.7218 -0.7205 1.8076 1.8094 2.6982 2.7028 4.6016 4.6035 4.9347 4.9358 10.7828 10.7830 11.1390 11.1417 11.4760 11.4797 14.8541 14.8567 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 k = 0.0000 0.1429 0.1396 ( 1748 PWs) bands (ev): -18.1629 -18.1628 -13.1891 -13.1889 -9.8259 -9.8250 -8.9474 -8.9469 -5.9954 -5.9942 -4.6586 -4.6572 -2.5059 -2.5042 -1.8833 -1.8820 -1.7845 -1.7820 -0.7091 -0.7077 1.9130 1.9153 2.6601 2.6643 4.5844 4.5861 4.9152 4.9163 10.7944 10.7989 11.1078 11.1139 11.4544 11.4585 14.9449 14.9475 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 k = 0.0000 0.1429 0.2791 ( 1732 PWs) bands (ev): -18.1539 -18.1539 -13.2116 -13.2114 -9.8318 -9.8309 -8.9460 -8.9455 -5.9945 -5.9933 -4.6497 -4.6483 -2.5171 -2.5155 -1.9114 -1.9100 -1.7818 -1.7793 -0.6903 -0.6889 2.1535 2.1574 2.5340 2.5368 4.5581 4.5595 4.8828 4.8840 10.8574 10.8644 10.9949 11.0027 11.4331 11.4374 15.1129 15.1167 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 k = 0.0000 0.2857-0.0000 ( 1741 PWs) bands (ev): -17.5826 -17.5825 -14.0745 -14.0743 -10.2252 -10.2241 -8.8127 -8.8116 -5.6412 -5.6405 -5.1249 -5.1242 -2.7742 -2.7729 -1.7775 -1.7772 -1.3054 -1.3046 -0.7781 -0.7739 2.3030 2.3045 2.5657 2.5694 4.7081 4.7130 5.4533 5.4552 10.6287 10.6294 11.7929 11.7971 12.2634 12.2680 14.4383 14.4387 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 k = 0.0000 0.2857 0.1396 ( 1735 PWs) bands (ev): -17.5774 -17.5774 -14.0774 -14.0771 -10.2391 -10.2380 -8.8157 -8.8146 -5.6457 -5.6450 -5.1261 -5.1253 -2.7868 -2.7854 -1.7807 -1.7803 -1.3183 -1.3171 -0.7340 -0.7297 2.3075 2.3105 2.6584 2.6614 4.6564 4.6608 5.4222 5.4241 10.6997 10.7023 11.7412 11.7460 12.2826 12.2876 14.6566 14.6569 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 k = 0.0000 0.2857 0.2791 ( 1734 PWs) bands (ev): -17.5691 -17.5690 -14.0821 -14.0818 -10.2613 -10.2602 -8.8206 -8.8195 -5.6527 -5.6521 -5.1281 -5.1273 -2.8054 -2.8039 -1.7883 -1.7880 -1.3328 -1.3318 -0.6712 -0.6668 2.3569 2.3615 2.7764 2.7783 4.5693 4.5728 5.3687 5.3708 10.9039 10.9069 11.5544 11.5580 12.3049 12.3106 15.1283 15.1288 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 k = 0.0000 0.4286-0.0000 ( 1730 PWs) bands (ev): -16.6356 -16.6355 -15.3981 -15.3979 -9.7934 -9.7922 -9.1055 -9.1041 -5.9197 -5.9195 -5.3937 -5.3935 -2.6443 -2.6439 -2.0603 -2.0594 -0.6885 -0.6840 -0.6023 -0.6006 2.3275 2.3284 2.4114 2.4122 5.3260 5.3316 5.7376 5.7413 10.8445 10.8459 11.5730 11.5752 12.7934 12.7971 14.2707 14.2729 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 k = 0.0000 0.4286 0.1396 ( 1731 PWs) bands (ev): -16.6312 -16.6311 -15.3956 -15.3954 -9.8097 -9.8085 -9.1171 -9.1157 -5.9205 -5.9203 -5.3911 -5.3909 -2.6700 -2.6696 -2.0817 -2.0808 -0.6552 -0.6508 -0.5904 -0.5889 2.3486 2.3497 2.5352 2.5360 5.2458 5.2511 5.6778 5.6814 10.9696 10.9719 11.7011 11.7040 12.7714 12.7748 14.2644 14.2665 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 k = 0.0000 0.4286 0.2791 ( 1735 PWs) bands (ev): -16.6241 -16.6240 -15.3915 -15.3914 -9.8359 -9.8348 -9.1359 -9.1345 -5.9218 -5.9216 -5.3869 -5.3867 -2.7084 -2.7079 -2.1146 -2.1136 -0.6038 -0.5997 -0.5764 -0.5750 2.4286 2.4299 2.7048 2.7056 5.1096 5.1143 5.5776 5.5812 11.2373 11.2400 11.9255 11.9298 12.6611 12.6628 14.2433 14.2445 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 k = 0.1429 0.1429-0.0000 ( 1751 PWs) bands (ev): -17.9714 -17.9714 -13.2837 -13.2835 -10.4033 -10.4028 -8.9710 -8.9710 -5.2379 -5.2362 -5.2050 -5.2035 -2.4954 -2.4922 -2.2285 -2.2274 -1.5423 -1.5386 -0.3102 -0.3090 1.9090 1.9101 2.6247 2.6286 4.5123 4.5169 5.1939 5.1964 10.8721 10.8755 11.3420 11.3424 11.8032 11.8075 14.4867 14.4905 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 k = 0.1429 0.1429 0.1396 ( 1755 PWs) bands (ev): -17.9660 -17.9660 -13.2952 -13.2949 -10.4005 -10.4000 -8.9810 -8.9809 -5.2379 -5.2362 -5.2071 -5.2057 -2.4886 -2.4856 -2.2423 -2.2412 -1.5356 -1.5316 -0.3141 -0.3128 1.9963 1.9982 2.6162 2.6195 4.4758 4.4800 5.1963 5.1988 10.8379 10.8404 11.3705 11.3709 11.7937 11.7979 14.5737 14.5776 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 k = 0.1429 0.1429 0.2791 ( 1721 PWs) bands (ev): -17.9573 -17.9572 -13.3137 -13.3135 -10.3959 -10.3955 -8.9966 -8.9965 -5.2379 -5.2362 -5.2107 -5.2093 -2.4766 -2.4737 -2.2644 -2.2633 -1.5278 -1.5236 -0.3200 -0.3188 2.1772 2.1816 2.5700 2.5713 4.4148 4.4181 5.2000 5.2025 10.7946 10.7955 11.4156 11.4160 11.7558 11.7600 14.6867 14.6904 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 k = 0.1429 0.2857-0.0000 ( 1735 PWs) bands (ev): -17.3883 -17.3883 -13.9762 -13.9760 -10.8485 -10.8479 -9.0161 -9.0156 -6.0539 -6.0533 -4.6888 -4.6878 -2.5046 -2.5029 -2.0989 -2.0973 -1.0174 -1.0153 -0.2353 -0.2325 2.0395 2.0429 2.6654 2.6681 4.7403 4.7462 5.5578 5.5612 10.8965 10.8988 11.9753 11.9782 12.6091 12.6139 14.1243 14.1269 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 k = 0.1429 0.2857 0.1396 ( 1738 PWs) bands (ev): -17.3833 -17.3832 -13.9792 -13.9790 -10.8512 -10.8507 -9.0268 -9.0263 -6.0649 -6.0643 -4.6954 -4.6944 -2.5034 -2.5018 -2.1040 -2.1023 -1.0126 -1.0104 -0.2276 -0.2247 2.0606 2.0645 2.7399 2.7426 4.6934 4.6989 5.5646 5.5680 10.9216 10.9239 11.9779 11.9809 12.6327 12.6377 14.2772 14.2802 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 k = 0.1429 0.2857 0.2791 ( 1740 PWs) bands (ev): -17.3751 -17.3750 -13.9841 -13.9839 -10.8558 -10.8552 -9.0438 -9.0433 -6.0825 -6.0819 -4.7059 -4.7050 -2.5019 -2.5004 -2.1122 -2.1106 -1.0062 -1.0038 -0.2166 -0.2136 2.1101 2.1150 2.8547 2.8573 4.6123 4.6170 5.5755 5.5791 10.9890 10.9903 11.9539 11.9556 12.6557 12.6611 14.5142 14.5177 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 k = 0.1429 0.4286-0.0000 ( 1732 PWs) bands (ev): -16.4477 -16.4476 -15.2282 -15.2280 -10.3950 -10.3943 -9.5756 -9.5749 -6.0750 -6.0748 -5.3520 -5.3518 -1.9560 -1.9553 -1.7420 -1.7406 -0.7298 -0.7277 -0.6268 -0.6225 2.2222 2.2240 2.6816 2.6822 5.3075 5.3120 5.7337 5.7375 11.2070 11.2085 11.9928 11.9954 12.9422 12.9440 14.3338 14.3348 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 k = 0.1429 0.4286 0.1396 ( 1734 PWs) bands (ev): -16.4434 -16.4433 -15.2258 -15.2257 -10.4020 -10.4014 -9.5839 -9.5832 -6.0893 -6.0891 -5.3636 -5.3634 -1.9665 -1.9657 -1.7472 -1.7457 -0.7297 -0.7275 -0.6191 -0.6147 2.2825 2.2844 2.7599 2.7606 5.2609 5.2652 5.7112 5.7151 11.3017 11.3037 12.0996 12.1028 12.9648 12.9665 14.3402 14.3415 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 k = 0.1429 0.4286 0.2791 ( 1719 PWs) bands (ev): -16.4365 -16.4364 -15.2220 -15.2218 -10.4135 -10.4129 -9.5974 -9.5967 -6.1118 -6.1116 -5.3821 -5.3819 -1.9808 -1.9800 -1.7570 -1.7555 -0.7279 -0.7257 -0.6105 -0.6061 2.3871 2.3891 2.8874 2.8882 5.1818 5.1858 5.6740 5.6779 11.4906 11.4926 12.2834 12.2876 12.9672 12.9688 14.3448 14.3457 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 k = 0.2857 0.2857-0.0000 ( 1733 PWs) bands (ev): -16.8148 -16.8148 -13.9541 -13.9538 -11.8263 -11.8261 -9.6602 -9.6600 -6.3742 -6.3740 -4.3771 -4.3761 -2.8884 -2.8861 -1.1424 -1.1422 -1.1290 -1.1269 0.6266 0.6278 1.9356 1.9388 2.8494 2.8506 4.9589 4.9636 5.6855 5.6892 11.2116 11.2125 12.7723 12.7723 13.3726 13.3773 13.9628 13.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1396 ( 1727 PWs) bands (ev): -16.8101 -16.8100 -13.9562 -13.9560 -11.8229 -11.8226 -9.6669 -9.6666 -6.3970 -6.3968 -4.3956 -4.3946 -2.8905 -2.8883 -1.1456 -1.1455 -1.1280 -1.1259 0.6258 0.6270 1.9697 1.9731 2.9078 2.9090 4.9373 4.9418 5.7435 5.7473 11.2394 11.2400 12.7910 12.7911 13.4234 13.4280 14.0974 14.0995 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 k = 0.2857 0.2857 0.2791 ( 1737 PWs) bands (ev): -16.8025 -16.8024 -13.9598 -13.9596 -11.8174 -11.8171 -9.6777 -9.6774 -6.4330 -6.4328 -4.4255 -4.4245 -2.8951 -2.8929 -1.1508 -1.1506 -1.1274 -1.1253 0.6243 0.6255 2.0290 2.0326 3.0020 3.0033 4.9028 4.9068 5.8374 5.8413 11.2806 11.2807 12.8227 12.8229 13.5186 13.5231 14.2817 14.2846 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 k = 0.2857 0.4286-0.0000 ( 1729 PWs) bands (ev): -15.8997 -15.8996 -14.7692 -14.7690 -11.6739 -11.6737 -10.7248 -10.7246 -5.9244 -5.9243 -5.0435 -5.0432 -2.5713 -2.5703 -1.7837 -1.7828 -0.0338 -0.0327 0.6169 0.6184 2.4381 2.4398 2.9419 2.9423 5.3863 5.3888 5.6975 5.7010 11.6939 11.6950 12.7301 12.7322 13.7873 13.7906 14.5701 14.5718 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 k = 0.2857 0.4286 0.1396 ( 1733 PWs) bands (ev): -15.8958 -15.8957 -14.7673 -14.7672 -11.6729 -11.6727 -10.7264 -10.7262 -5.9513 -5.9512 -5.0671 -5.0669 -2.5827 -2.5818 -1.7928 -1.7919 -0.0375 -0.0364 0.6143 0.6159 2.4976 2.4993 2.9962 2.9966 5.4004 5.4030 5.7494 5.7530 11.7742 11.7753 12.8103 12.8126 13.8357 13.8391 14.6105 14.6125 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 k = 0.2857 0.4286 0.2791 ( 1725 PWs) bands (ev): -15.8894 -15.8893 -14.7643 -14.7641 -11.6714 -11.6711 -10.7291 -10.7289 -5.9940 -5.9939 -5.1049 -5.1047 -2.6018 -2.6008 -1.8079 -1.8070 -0.0430 -0.0418 0.6104 0.6119 2.5946 2.5963 3.0832 3.0836 5.4248 5.4274 5.8361 5.8398 11.9044 11.9056 12.9364 12.9389 13.9387 13.9422 14.6655 14.6686 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 k = 0.4286 0.4286-0.0000 ( 1728 PWs) bands (ev): -15.0722 -15.0721 -14.4263 -14.4262 -12.5726 -12.5725 -11.9771 -11.9770 -5.3204 -5.3202 -4.7732 -4.7730 -3.2426 -3.2420 -2.7211 -2.7210 1.1251 1.1259 1.4012 1.4018 2.8770 2.8782 3.1017 3.1022 5.5349 5.5353 5.6295 5.6318 12.2351 12.2369 13.0725 13.0729 14.1838 14.1844 14.5837 14.5852 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 k = 0.4286 0.4286 0.1396 ( 1721 PWs) bands (ev): -15.0692 -15.0691 -14.4249 -14.4248 -12.5689 -12.5689 -11.9751 -11.9750 -5.3488 -5.3487 -4.7983 -4.7981 -3.2673 -3.2667 -2.7427 -2.7425 1.1251 1.1258 1.4014 1.4020 2.9288 2.9299 3.1446 3.1451 5.6051 5.6056 5.7246 5.7270 12.3080 12.3097 13.0871 13.0876 14.3715 14.3718 14.6443 14.6451 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 k = 0.4286 0.4286 0.2791 ( 1733 PWs) bands (ev): -15.0643 -15.0642 -14.4226 -14.4225 -12.5630 -12.5629 -11.9720 -11.9719 -5.3943 -5.3941 -4.8384 -4.8382 -3.3069 -3.3063 -2.7773 -2.7772 1.1251 1.1259 1.4017 1.4022 3.0115 3.0125 3.2132 3.2137 5.7223 5.7229 5.8816 5.8841 12.4253 12.4269 13.1145 13.1152 14.6906 14.6940 14.7896 14.7936 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 the Fermi energy is 6.7687 ev ! total energy = -106.41601397 Ry Harris-Foulkes estimate = -106.41601382 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.90052410 Ry hartree contribution = 45.77482683 Ry xc contribution = -32.28616508 Ry ewald contribution = -57.00415163 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CN2.save init_run : 1.00s CPU 1.52s WALL ( 1 calls) electrons : 16.14s CPU 16.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.82s WALL ( 1 calls) potinit : 0.04s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 13.81s CPU 14.00s WALL ( 9 calls) sum_band : 2.10s CPU 2.15s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.15s CPU 0.16s WALL ( 10 calls) mix_rho : 0.03s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 570 calls) cegterg : 13.58s CPU 13.74s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.10s WALL ( 270 calls) addusdens : 0.06s CPU 0.06s WALL ( 9 calls) Called by *egterg: h_psi : 9.99s CPU 10.46s WALL ( 1030 calls) s_psi : 0.40s CPU 0.39s WALL ( 1030 calls) g_psi : 0.01s CPU 0.01s WALL ( 730 calls) cdiaghg : 2.68s CPU 2.59s WALL ( 1000 calls) cegterg:over : 0.37s CPU 0.37s WALL ( 730 calls) cegterg:upda : 0.05s CPU 0.10s WALL ( 730 calls) cegterg:last : 0.04s CPU 0.05s WALL ( 270 calls) Called by h_psi: h_psi:vloc : 9.43s CPU 9.79s WALL ( 1030 calls) h_psi:vnl : 0.56s CPU 0.66s WALL ( 1030 calls) add_vuspsi : 0.23s CPU 0.27s WALL ( 1030 calls) General routines calbec : 0.43s CPU 0.49s WALL ( 1300 calls) fft : 0.09s CPU 0.14s WALL ( 294 calls) ffts : 0.01s CPU 0.02s WALL ( 76 calls) fftw : 10.91s CPU 11.18s WALL ( 125416 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 8.75s CPU 8.23s WALL ( 125786 calls) PWSCF : 18.86s CPU 22.26s WALL This run was terminated on: 15: 3:49 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=