Program PWSCF v.5.1.1 starts on 26Jun2015 at 11:43:57 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 20 11 3 848 339 53 Max 21 12 4 855 352 62 Sum 1003 547 163 40807 16539 2731 bravais-lattice index = 14 lattice parameter (alat) = 6.6972 a.u. unit-cell volume = 420.0714 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 6.697189 celldm(2)= 1.000000 celldm(3)= 1.614786 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 1.614786 ) 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 0.619277 ) PseudoPot. # 1 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 In 13.00 114.81800 In( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8073928 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8073928 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8073928 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8073928 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8073928 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8073928 ) isym = 11 inv. 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 inv. 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 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1548193), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3096386), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1548193), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3096386), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1548193), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3096386), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1548193), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3096386), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1548193), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3096386), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1548193), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3096386), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1548193), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3096386), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1548193), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3096386), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 40807 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 16539 G-vectors FFT dimensions: ( 30, 30, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 96, 44) NL pseudopotentials 0.07 Mb ( 48, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 851) G-vector shells 0.00 Mb ( 407) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 96, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99412, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 42.0 secs per-process dynamical memory: 28.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 47.1 secs total energy = -320.97433319 Ry Harris-Foulkes estimate = -321.54591831 Ry estimated scf accuracy < 1.34207869 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 2.0 total cpu time spent up to now is 50.2 secs total energy = -321.21791244 Ry Harris-Foulkes estimate = -321.22191706 Ry estimated scf accuracy < 0.03356449 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.32E-05, avg # of iterations = 4.0 total cpu time spent up to now is 54.0 secs total energy = -321.21862334 Ry Harris-Foulkes estimate = -321.22123256 Ry estimated scf accuracy < 0.01369795 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-05, avg # of iterations = 1.0 total cpu time spent up to now is 56.2 secs total energy = -321.21913458 Ry Harris-Foulkes estimate = -321.21913625 Ry estimated scf accuracy < 0.00044939 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 3.5 total cpu time spent up to now is 60.1 secs total energy = -321.21920428 Ry Harris-Foulkes estimate = -321.21922195 Ry estimated scf accuracy < 0.00004298 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 1.9 total cpu time spent up to now is 62.6 secs total energy = -321.21920846 Ry Harris-Foulkes estimate = -321.21920638 Ry estimated scf accuracy < 0.00000965 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 65.3 secs total energy = -321.21920958 Ry Harris-Foulkes estimate = -321.21920981 Ry estimated scf accuracy < 0.00000061 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 2.2 total cpu time spent up to now is 68.7 secs total energy = -321.21920976 Ry Harris-Foulkes estimate = -321.21920976 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.58E-11, avg # of iterations = 2.7 total cpu time spent up to now is 71.8 secs total energy = -321.21920977 Ry Harris-Foulkes estimate = -321.21920978 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.58E-11, avg # of iterations = 2.1 total cpu time spent up to now is 74.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2069 PWs) bands (ev): -5.3097 -5.3097 -5.0255 -5.0255 -4.2488 -4.2488 -4.2260 -4.2260 -4.2017 -4.2017 -3.6229 -3.6229 -3.5148 -3.5148 -3.4110 -3.4110 -3.3330 -3.3330 -3.3028 -3.3028 -3.1295 -3.1295 -1.6613 -1.6613 3.8221 3.8221 8.6648 8.6648 8.7091 8.7091 9.3119 9.3119 9.5485 9.5485 9.5560 9.5560 9.5588 9.5588 12.3214 12.3214 16.4436 16.4436 18.2811 18.2812 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 0.7584 0.7584 0.6454 0.6454 0.5964 0.5964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1548 ( 2069 PWs) bands (ev): -5.2615 -5.2615 -5.0536 -5.0536 -4.2443 -4.2443 -4.2108 -4.2108 -4.0896 -4.0896 -3.6826 -3.6826 -3.4748 -3.4748 -3.3985 -3.3985 -3.2753 -3.2753 -3.2725 -3.2725 -3.1529 -3.1529 -2.1290 -2.1290 4.5853 4.5853 7.8739 7.8739 8.7910 8.7910 8.8310 8.8310 9.4217 9.4217 9.4305 9.4305 10.8540 10.8540 12.2942 12.2942 16.3268 16.3268 17.8864 17.8865 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3096 ( 2062 PWs) bands (ev): -5.1495 -5.1495 -5.1495 -5.1495 -4.2298 -4.2298 -4.2298 -4.2298 -3.8358 -3.8358 -3.8358 -3.8358 -3.4078 -3.4078 -3.4078 -3.4078 -3.2123 -3.2123 -3.2123 -3.2123 -2.8981 -2.8981 -2.8981 -2.8981 6.1913 6.1913 6.1913 6.1913 9.1020 9.1020 9.1020 9.1020 9.1288 9.1288 9.1288 9.1288 11.9111 11.9111 11.9111 11.9111 16.5862 16.5862 16.5862 16.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2070 PWs) bands (ev): -5.3540 -5.2607 -5.0700 -5.0643 -4.2392 -4.2137 -4.1842 -4.1644 -4.0749 -4.0703 -3.7839 -3.4930 -3.4588 -3.4156 -3.3929 -3.3675 -3.3205 -3.3117 -3.2692 -3.2614 -3.1413 -3.1362 -1.6036 -1.4780 4.0389 4.0564 7.5326 7.5826 7.9688 8.0038 8.3707 8.3763 9.3444 9.3866 9.3888 9.4016 10.8915 10.9156 13.2345 13.2850 16.2778 16.2925 17.3123 17.3478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1548 ( 2069 PWs) bands (ev): -5.3075 -5.2170 -5.0995 -5.0713 -4.2171 -4.2114 -4.1853 -4.1699 -4.0406 -3.9413 -3.8283 -3.5622 -3.4156 -3.4153 -3.3687 -3.3670 -3.2977 -3.2685 -3.2131 -3.1717 -3.1518 -3.1242 -2.0468 -1.9084 4.7220 4.7283 7.2783 7.2872 7.8451 7.9145 8.5131 8.5191 9.0620 9.1008 9.2338 9.2469 11.4957 11.5202 13.1376 13.1902 16.0716 16.1013 17.2177 17.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3096 ( 2040 PWs) bands (ev): -5.1986 -5.1986 -5.1248 -5.1248 -4.1996 -4.1996 -4.1872 -4.1872 -3.9365 -3.9365 -3.7050 -3.7050 -3.3882 -3.3882 -3.3624 -3.3624 -3.2369 -3.2369 -3.2160 -3.2160 -2.7994 -2.7994 -2.6496 -2.6496 6.0763 6.0763 6.0909 6.0909 8.3802 8.3802 8.4573 8.4573 8.8673 8.8673 8.8780 8.8780 12.5363 12.5363 12.5866 12.5866 16.3045 16.3045 16.3867 16.3867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2070 PWs) bands (ev): -5.3823 -5.2599 -5.1859 -5.1472 -4.2276 -4.1907 -4.1324 -4.0658 -3.8803 -3.8742 -3.7136 -3.4619 -3.4107 -3.3833 -3.3046 -3.3042 -3.2639 -3.2446 -3.1917 -3.1413 -2.8557 -2.7728 -1.3608 -1.2025 4.5527 4.5712 5.8292 5.8974 6.5713 6.6190 7.7444 7.7514 8.7886 8.8657 9.0093 9.0231 12.1975 12.2429 14.3012 14.3330 15.3928 15.4037 16.4954 16.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1548 ( 2071 PWs) bands (ev): -5.3410 -5.2294 -5.1725 -5.1716 -4.2067 -4.1795 -4.1424 -4.0850 -3.8788 -3.8013 -3.7629 -3.5148 -3.3921 -3.3706 -3.3326 -3.3067 -3.2452 -3.2293 -3.1961 -3.1471 -2.6751 -2.6729 -1.6943 -1.5364 4.7875 4.7911 5.8869 5.9075 6.7003 6.7795 7.9180 7.9253 8.7471 8.7603 8.8185 8.8322 12.3277 12.3339 14.0586 14.0952 15.4596 15.4961 16.3325 16.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3096 ( 2062 PWs) bands (ev): -5.2484 -5.2484 -5.1788 -5.1788 -4.1607 -4.1607 -4.1458 -4.1458 -3.8431 -3.8431 -3.6439 -3.6439 -3.3712 -3.3712 -3.3246 -3.3246 -3.2211 -3.2211 -3.1837 -3.1837 -2.2964 -2.2964 -2.1743 -2.1743 5.3151 5.3151 5.3182 5.3182 7.8612 7.8612 7.9277 7.9277 8.3532 8.3532 8.3663 8.3663 13.1122 13.1122 13.1436 13.1436 15.9370 15.9370 15.9925 15.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2060 PWs) bands (ev): -5.3837 -5.3306 -5.2478 -5.2258 -4.2103 -4.1937 -4.0912 -4.0577 -3.8278 -3.7991 -3.5289 -3.4668 -3.3928 -3.3872 -3.2673 -3.2605 -3.2392 -3.2185 -3.1304 -3.1055 -2.0646 -1.9640 -1.2875 -1.1681 4.3055 4.3077 5.1658 5.1953 6.0540 6.1090 7.2960 7.3005 8.0327 8.0943 8.7090 8.7148 13.1830 13.2259 14.1339 14.1520 14.9096 14.9129 16.0115 16.0128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1548 ( 2065 PWs) bands (ev): -5.3495 -5.3025 -5.2424 -5.2352 -4.1944 -4.1808 -4.1101 -4.0852 -3.7935 -3.7532 -3.5768 -3.5122 -3.3846 -3.3718 -3.3020 -3.2882 -3.2094 -3.2018 -3.1299 -3.1096 -1.9618 -1.9070 -1.4320 -1.3302 4.1532 4.1587 4.8249 4.8360 6.7632 6.8128 7.4893 7.4934 8.3279 8.3592 8.4882 8.4930 12.7466 12.7617 13.8900 13.9006 15.4726 15.4984 15.9924 16.0085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3096 ( 2072 PWs) bands (ev): -5.2801 -5.2801 -5.2553 -5.2553 -4.1491 -4.1491 -4.1469 -4.1469 -3.6928 -3.6928 -3.6329 -3.6329 -3.3531 -3.3531 -3.3303 -3.3303 -3.1629 -3.1629 -3.1468 -3.1468 -1.7140 -1.7140 -1.6759 -1.6759 4.2988 4.2988 4.3029 4.3029 7.9239 7.9239 7.9390 7.9390 8.0275 8.0275 8.0303 8.0303 13.0204 13.0204 13.0281 13.0281 16.0422 16.0422 16.0560 16.0560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2069 PWs) bands (ev): -5.3753 -5.2583 -5.1535 -5.1065 -4.2295 -4.1880 -4.1351 -4.1234 -3.9649 -3.8451 -3.7824 -3.4605 -3.3963 -3.3731 -3.3390 -3.3231 -3.2858 -3.2786 -3.1738 -3.1724 -3.0209 -2.9320 -1.4219 -1.2658 4.4225 4.4463 6.5578 6.6480 6.6744 6.6761 7.8121 7.8384 8.9345 8.9486 9.0024 9.0658 11.9759 12.0106 14.3417 14.3869 15.9753 15.9986 16.3715 16.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1548 ( 2061 PWs) bands (ev): -5.3327 -5.2284 -5.1402 -5.1323 -4.2105 -4.1786 -4.1397 -4.1212 -3.9300 -3.8756 -3.7682 -3.5173 -3.3796 -3.3648 -3.3434 -3.3084 -3.2718 -3.2706 -3.1820 -3.1811 -2.8468 -2.8310 -1.7939 -1.6332 4.8596 4.8649 6.3582 6.3629 6.9572 7.0544 7.8790 7.8866 8.7269 8.7365 8.9063 8.9151 12.2781 12.2851 14.1210 14.1726 15.7176 15.7519 16.4202 16.5118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3096 ( 2060 PWs) bands (ev): -5.2394 -5.2394 -5.1481 -5.1481 -4.1739 -4.1739 -4.1394 -4.1394 -3.9123 -3.9123 -3.6436 -3.6436 -3.3729 -3.3729 -3.3125 -3.3125 -3.2567 -3.2567 -3.1935 -3.1935 -2.4598 -2.4598 -2.3083 -2.3083 5.6404 5.6404 5.6603 5.6603 7.9707 7.9707 8.0395 8.0395 8.2574 8.2574 8.3421 8.3421 13.1963 13.1963 13.2619 13.2619 16.0001 16.0001 16.0926 16.0926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2084 PWs) bands (ev): -5.3867 -5.3025 -5.2558 -5.1486 -4.2132 -4.1761 -4.1003 -4.0584 -3.9844 -3.7069 -3.6423 -3.4254 -3.3931 -3.3726 -3.2827 -3.2637 -3.2600 -3.2128 -3.1803 -3.1371 -2.3287 -2.2277 -1.2154 -1.0782 4.6586 4.6636 5.4230 5.4637 6.0774 6.1651 6.8853 6.9290 8.3097 8.3584 8.3964 8.4406 13.2694 13.3100 14.9576 14.9755 15.1836 15.2065 16.1008 16.1297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1548 ( 2074 PWs) bands (ev): -5.3518 -5.2851 -5.2360 -5.1630 -4.1967 -4.1633 -4.1085 -4.0802 -3.9296 -3.7350 -3.6607 -3.4931 -3.3700 -3.3512 -3.3070 -3.2790 -3.2367 -3.2049 -3.1775 -3.1433 -2.1852 -2.1448 -1.4337 -1.3089 4.5491 4.5569 5.2241 5.2383 6.6761 6.7576 7.0768 7.1633 8.0866 8.0977 8.5565 8.5877 13.1484 13.1631 14.5700 14.5909 15.4808 15.5152 16.1399 16.1661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3096 ( 2080 PWs) bands (ev): -5.2889 -5.2889 -5.2002 -5.2002 -4.1610 -4.1610 -4.1122 -4.1122 -3.8251 -3.8251 -3.6061 -3.6061 -3.3553 -3.3553 -3.3031 -3.3031 -3.2074 -3.2074 -3.1613 -3.1613 -1.8848 -1.8848 -1.7610 -1.7610 4.7456 4.7456 4.7556 4.7556 7.3956 7.3956 7.5118 7.5118 8.0875 8.0875 8.1549 8.1549 13.5851 13.5851 13.6457 13.6457 15.9848 15.9848 16.0302 16.0302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2071 PWs) bands (ev): -5.3720 -5.3519 -5.2964 -5.1700 -4.2016 -4.1816 -4.0728 -4.0693 -3.9633 -3.6749 -3.5803 -3.4235 -3.3954 -3.3750 -3.2522 -3.2503 -3.2341 -3.2157 -3.1485 -3.1146 -1.6858 -1.6835 -1.2617 -1.2084 4.3397 4.3454 5.0904 5.0981 6.1368 6.1889 6.7163 6.8471 7.7558 7.7603 8.1643 8.1739 13.9921 14.0040 14.7592 14.7616 14.8995 14.9289 15.8750 15.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1548 ( 2082 PWs) bands (ev): -5.3476 -5.3245 -5.2810 -5.1817 -4.1843 -4.1711 -4.0939 -4.0822 -3.8987 -3.6981 -3.6053 -3.5036 -3.3651 -3.3563 -3.2802 -3.2771 -3.2182 -3.1882 -3.1458 -3.1219 -1.6478 -1.6383 -1.3402 -1.2914 4.1783 4.1793 4.7095 4.7160 6.4891 6.5319 7.2581 7.3654 7.7958 7.7984 8.2316 8.2373 13.4485 13.4585 14.5846 14.6080 15.5386 15.5400 15.8614 15.8626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3096 ( 2082 PWs) bands (ev): -5.3111 -5.3111 -5.2283 -5.2283 -4.1591 -4.1591 -4.1079 -4.1079 -3.7717 -3.7717 -3.6026 -3.6026 -3.3486 -3.3486 -3.3040 -3.3040 -3.1709 -3.1709 -3.1482 -3.1482 -1.5563 -1.5563 -1.4430 -1.4430 4.2336 4.2336 4.2440 4.2440 7.0925 7.0925 7.1997 7.1997 8.1980 8.1980 8.2509 8.2509 13.5874 13.5874 13.6446 13.6446 16.1589 16.1589 16.1737 16.1737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2077 PWs) bands (ev): -5.3740 -5.3446 -5.3089 -5.1268 -4.1946 -4.1738 -4.0625 -4.0621 -4.0387 -3.6977 -3.5471 -3.4575 -3.3752 -3.3641 -3.2473 -3.2374 -3.2269 -3.2124 -3.1702 -3.1562 -1.6410 -1.5686 -1.1921 -1.0840 4.7834 4.7853 4.9904 5.0083 5.7064 5.7271 6.6668 6.7819 7.5874 7.5942 7.6644 7.7404 14.6202 14.6248 14.6710 14.6896 15.6659 15.6665 16.1245 16.1405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1548 ( 2078 PWs) bands (ev): -5.3509 -5.3306 -5.2758 -5.1443 -4.1804 -4.1607 -4.0662 -4.0628 -3.9851 -3.7396 -3.5960 -3.5280 -3.3424 -3.3412 -3.2637 -3.2533 -3.2158 -3.2077 -3.1664 -3.1596 -1.5817 -1.5410 -1.2579 -1.1703 4.5263 4.5337 4.7593 4.7705 5.8572 5.8660 7.1758 7.2083 7.4183 7.4764 8.1126 8.1603 14.4467 14.4670 14.7560 14.7754 15.7668 15.7850 16.0570 16.0774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3096 ( 2082 PWs) bands (ev): -5.3216 -5.3216 -5.2025 -5.2025 -4.1574 -4.1574 -4.0646 -4.0646 -3.8576 -3.8576 -3.6059 -3.6059 -3.3397 -3.3397 -3.2715 -3.2715 -3.2016 -3.2016 -3.1588 -3.1588 -1.4809 -1.4809 -1.3278 -1.3278 4.4413 4.4413 4.4546 4.4546 6.4032 6.4032 6.5361 6.5361 8.2774 8.2774 8.3047 8.3047 14.3945 14.3945 14.4652 14.4652 15.9257 15.9257 15.9787 15.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.5641 ev ! total energy = -321.21920978 Ry Harris-Foulkes estimate = -321.21920978 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -75.41030584 Ry hartree contribution = 68.57706606 Ry xc contribution = -104.00865101 Ry ewald contribution = -210.37729982 Ry smearing contrib. (-TS) = -0.00001918 Ry convergence has been achieved in 10 iterations Writing output data file InN.save init_run : 4.23s CPU 15.80s WALL ( 1 calls) electrons : 30.40s CPU 32.79s WALL ( 1 calls) Called by init_run: wfcinit : 1.01s CPU 1.97s WALL ( 1 calls) potinit : 0.30s CPU 1.64s WALL ( 1 calls) Called by electrons: c_bands : 24.99s CPU 25.53s WALL ( 10 calls) sum_band : 3.77s CPU 4.12s WALL ( 10 calls) v_of_rho : 0.22s CPU 0.93s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.20s CPU 0.61s WALL ( 11 calls) newd : 1.36s CPU 1.52s WALL ( 11 calls) mix_rho : 0.25s CPU 1.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.06s WALL ( 504 calls) cegterg : 24.05s CPU 24.31s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.49s WALL ( 240 calls) addusdens : 0.33s CPU 0.33s WALL ( 10 calls) Called by *egterg: h_psi : 12.23s CPU 13.16s WALL ( 844 calls) s_psi : 1.38s CPU 1.45s WALL ( 844 calls) g_psi : 0.02s CPU 0.02s WALL ( 580 calls) cdiaghg : 6.36s CPU 6.33s WALL ( 820 calls) cegterg:over : 2.13s CPU 1.95s WALL ( 580 calls) cegterg:upda : 0.10s CPU 0.25s WALL ( 580 calls) cegterg:last : 0.06s CPU 0.14s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 9.37s CPU 9.64s WALL ( 844 calls) h_psi:vnl : 2.85s CPU 3.48s WALL ( 844 calls) add_vuspsi : 0.77s CPU 1.06s WALL ( 844 calls) General routines calbec : 2.88s CPU 3.11s WALL ( 1084 calls) fft : 0.42s CPU 1.49s WALL ( 325 calls) ffts : 0.05s CPU 0.07s WALL ( 84 calls) fftw : 10.58s CPU 10.87s WALL ( 127140 calls) interpolate : 0.08s CPU 0.12s WALL ( 84 calls) Parallel routines fft_scatter : 7.64s CPU 7.87s WALL ( 127549 calls) PWSCF : 0m42.41s CPU 1m17.57s WALL This run was terminated on: 11:45:13 26Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=