Program PWSCF v.5.1.1 starts on 5Dec2015 at 5:16:31 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 88 88 24 2552 2552 374 Max 90 90 25 2553 2553 377 Sum 4255 4255 1177 122521 122521 17987 bravais-lattice index = 14 lattice parameter (alat) = 12.2360 a.u. unit-cell volume = 871.0564 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 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)= 12.235976 celldm(2)= 1.000000 celldm(3)= 0.549035 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 0.549035 ) 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 1.821378 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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. # 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 Li 3.00 6.94100 Li( 1.00) Ni 10.00 58.69340 Ni( 1.00) N 5.00 14.00670 N( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3035631), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6071261), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9106892), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3035631), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6071261), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9106892), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3035631), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6071261), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9106892), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3035631), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6071261), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9106892), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 122521 G-vectors FFT dimensions: ( 80, 80, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 662, 72) NL pseudopotentials 1.08 Mb ( 331, 214) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2553) G-vector shells 0.01 Mb ( 1162) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.91 Mb ( 662, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.47 Mb ( 214, 2, 72) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 59.97618, renormalised to 60.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 59.4 secs per-process dynamical memory: 66.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 74.6 secs total energy = -437.29049911 Ry Harris-Foulkes estimate = -438.05309041 Ry estimated scf accuracy < 1.79963835 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 2.1 total cpu time spent up to now is 87.7 secs total energy = -437.64092251 Ry Harris-Foulkes estimate = -437.68991473 Ry estimated scf accuracy < 0.15317900 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 3.4 total cpu time spent up to now is 101.6 secs total energy = -437.65636395 Ry Harris-Foulkes estimate = -437.68251846 Ry estimated scf accuracy < 0.11781476 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 112.4 secs total energy = -437.66237379 Ry Harris-Foulkes estimate = -437.66860417 Ry estimated scf accuracy < 0.01990192 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 1.4 total cpu time spent up to now is 122.8 secs total energy = -437.66278218 Ry Harris-Foulkes estimate = -437.66351809 Ry estimated scf accuracy < 0.00287011 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.78E-06, avg # of iterations = 3.6 total cpu time spent up to now is 136.2 secs total energy = -437.66333907 Ry Harris-Foulkes estimate = -437.66339066 Ry estimated scf accuracy < 0.00022160 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-07, avg # of iterations = 2.6 total cpu time spent up to now is 148.0 secs total energy = -437.66337831 Ry Harris-Foulkes estimate = -437.66337547 Ry estimated scf accuracy < 0.00001096 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 3.1 total cpu time spent up to now is 165.0 secs total energy = -437.66338151 Ry Harris-Foulkes estimate = -437.66338150 Ry estimated scf accuracy < 0.00000201 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.35E-09, avg # of iterations = 2.1 total cpu time spent up to now is 176.2 secs total energy = -437.66338172 Ry Harris-Foulkes estimate = -437.66338172 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 3.5 total cpu time spent up to now is 191.7 secs total energy = -437.66338177 Ry Harris-Foulkes estimate = -437.66338179 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.65E-11, avg # of iterations = 2.3 total cpu time spent up to now is 204.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15453 PWs) bands (ev): -40.0280 -40.0280 -40.0128 -40.0128 -40.0128 -40.0128 -39.7579 -39.7579 -39.7502 -39.7502 -9.3828 -9.3828 -9.2709 -9.2709 -9.2709 -9.2709 1.3749 1.3749 1.5110 1.5110 1.5305 1.5305 1.7299 1.7299 2.1984 2.1984 2.2073 2.2073 2.6421 2.6421 2.6422 2.6422 2.8991 2.8991 2.9200 2.9200 3.3372 3.3372 3.3609 3.3609 3.4538 3.4538 3.4717 3.4717 3.5356 3.5356 3.5976 3.5976 3.8709 3.8709 3.9027 3.9027 4.0271 4.0271 4.1033 4.1033 4.1172 4.1172 4.1592 4.1592 4.2800 4.2800 4.2942 4.2942 7.4285 7.4285 9.6705 9.6705 9.8569 9.8569 9.8658 9.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3036 ( 15376 PWs) bands (ev): -40.0277 -40.0277 -40.0125 -40.0125 -40.0125 -40.0125 -39.7576 -39.7576 -39.7499 -39.7499 -9.1933 -9.1933 -9.0876 -9.0876 -9.0876 -9.0876 1.0479 1.0479 1.1038 1.1038 1.2195 1.2210 1.2524 1.2524 1.3752 1.3752 1.3846 1.3865 1.4416 1.4416 2.1315 2.1315 2.1934 2.1942 2.2317 2.2317 3.7249 3.7249 3.7400 3.7403 3.7403 3.7558 3.8011 3.8011 3.9123 3.9237 4.0851 4.0851 4.2757 4.2757 4.3006 4.3076 4.3076 4.3888 4.4234 4.4234 4.4607 4.4607 4.4783 4.5209 4.6319 4.6319 4.6651 4.6826 8.5112 8.5112 9.2870 9.2870 9.3922 9.3944 9.4095 9.4095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6071 ( 15370 PWs) bands (ev): -40.0270 -40.0270 -40.0120 -40.0120 -40.0120 -40.0120 -39.7571 -39.7571 -39.7494 -39.7494 -8.7566 -8.7566 -8.6693 -8.6693 -8.6693 -8.6693 -0.6630 -0.6630 -0.2731 -0.2728 -0.2728 -0.2725 0.7270 0.7270 0.8325 0.8338 0.8635 0.8635 1.0260 1.0260 1.5018 1.5018 1.5441 1.5444 2.2368 2.2368 3.8950 3.8950 3.9202 3.9202 3.9658 3.9708 4.0447 4.0505 4.0851 4.0851 4.1536 4.1536 4.8429 4.8586 4.8586 4.8779 5.0948 5.0948 5.1630 5.1883 5.2084 5.2084 5.2799 5.2799 5.6826 5.6826 5.7545 5.7546 8.0071 8.0071 8.2770 8.2774 8.3007 8.3007 8.9532 8.9532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.9107 ( 15418 PWs) bands (ev): -40.0267 -40.0267 -40.0118 -40.0118 -40.0118 -40.0118 -39.7568 -39.7568 -39.7491 -39.7491 -8.4973 -8.4973 -8.4245 -8.4245 -8.4245 -8.4245 -1.4122 -1.4122 -0.9875 -0.9875 -0.9875 -0.9875 0.5774 0.5774 0.6790 0.6790 0.7102 0.7102 0.8665 0.8665 1.2767 1.2767 1.3180 1.3180 2.2505 2.2505 3.9220 3.9220 3.9450 3.9450 3.9906 3.9906 4.0960 4.0960 4.1329 4.1329 4.1813 4.1813 4.9917 4.9917 4.9921 4.9921 5.8863 5.8863 5.8897 5.8897 5.9614 5.9614 5.9617 5.9617 6.1981 6.1981 6.2700 6.2700 7.0510 7.0510 7.4424 7.4424 7.4568 7.4568 8.3481 8.3481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 15372 PWs) bands (ev): -40.0254 -40.0254 -40.0145 -40.0145 -40.0137 -40.0137 -39.7569 -39.7569 -39.7511 -39.7511 -9.3704 -9.3704 -9.2858 -9.2858 -9.2684 -9.2684 1.2841 1.2845 1.3709 1.3715 1.7375 1.7409 1.9426 1.9429 2.1558 2.1590 2.2671 2.2672 2.5828 2.5830 2.6170 2.6172 2.7918 2.7924 3.0460 3.0463 3.3192 3.3212 3.3670 3.3711 3.4756 3.4791 3.4867 3.4891 3.5221 3.5259 3.5829 3.5839 3.6830 3.6833 3.7721 3.7776 3.9855 3.9914 4.0471 4.0662 4.1545 4.1566 4.2064 4.2214 4.3441 4.3448 4.3575 4.3607 7.5517 7.5518 8.7702 8.7706 9.2988 9.2988 9.5993 9.6007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.3036 ( 15368 PWs) bands (ev): -40.0252 -40.0252 -40.0142 -40.0142 -40.0134 -40.0134 -39.7566 -39.7566 -39.7509 -39.7509 -9.1822 -9.1822 -9.1020 -9.1019 -9.0844 -9.0844 1.0532 1.0550 1.1010 1.1028 1.1417 1.1439 1.3322 1.3478 1.3559 1.3629 1.3935 1.4038 1.6570 1.6588 1.8234 1.8307 2.1157 2.1194 2.5913 2.5920 3.5402 3.5431 3.6215 3.6259 3.7425 3.7441 3.7900 3.7961 3.9115 3.9206 4.0901 4.0963 4.2338 4.2704 4.2910 4.2996 4.3067 4.3690 4.3911 4.4185 4.4589 4.4704 4.5158 4.5406 4.6290 4.6408 4.6600 4.6701 8.5388 8.5388 8.7428 8.7434 8.9064 8.9068 9.9507 9.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.6071 ( 15370 PWs) bands (ev): -40.0245 -40.0245 -40.0137 -40.0137 -40.0129 -40.0129 -39.7561 -39.7561 -39.7503 -39.7503 -8.7495 -8.7495 -8.6818 -8.6818 -8.6636 -8.6636 -0.5929 -0.5929 -0.3116 -0.3113 -0.2899 -0.2895 0.7202 0.7221 0.7912 0.7923 0.9220 0.9283 1.1697 1.1712 1.3660 1.3759 1.4858 1.4932 2.4518 2.4522 3.6978 3.6988 3.7647 3.7709 3.9042 3.9161 3.9828 4.0266 4.1536 4.1833 4.2044 4.2070 4.5473 4.5486 4.8043 4.8117 4.9499 4.9552 5.2360 5.2443 5.3248 5.3412 5.4309 5.4341 5.6306 5.6411 5.7091 5.7161 7.5150 7.5164 8.1096 8.1121 9.6119 9.6138 9.8570 9.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9964 0.2754 0.2306 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 0.2887-0.9107 ( 15366 PWs) bands (ev): -40.0242 -40.0242 -40.0135 -40.0135 -40.0127 -40.0127 -39.7558 -39.7558 -39.7500 -39.7500 -8.4937 -8.4937 -8.4357 -8.4357 -8.4168 -8.4168 -1.3372 -1.3372 -1.0306 -1.0306 -1.0067 -1.0067 0.5833 0.5861 0.6502 0.6508 0.7472 0.7541 0.9846 0.9859 1.1768 1.1881 1.2656 1.2746 2.4417 2.4417 3.7244 3.7284 3.8127 3.8306 3.9301 3.9429 4.0138 4.0724 4.1858 4.2127 4.2458 4.2500 4.6255 4.6310 4.9278 4.9321 5.8560 5.8666 5.9119 5.9244 5.9404 5.9522 6.0203 6.0322 6.1468 6.1580 6.2317 6.2413 6.3752 6.3759 7.3763 7.3788 9.0399 9.0433 9.8721 9.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 15350 PWs) bands (ev): -40.0200 -40.0200 -40.0192 -40.0192 -40.0145 -40.0145 -39.7553 -39.7553 -39.7526 -39.7526 -9.3502 -9.3502 -9.3085 -9.3085 -9.2660 -9.2660 1.2023 1.2023 1.4293 1.4293 1.7281 1.7281 2.0544 2.0544 2.2299 2.2299 2.3933 2.3933 2.4517 2.4517 2.5967 2.5967 2.7969 2.7969 3.2010 3.2010 3.2839 3.2839 3.3489 3.3489 3.3970 3.3970 3.4795 3.4795 3.5153 3.5153 3.5549 3.5549 3.5771 3.5771 3.6401 3.6401 3.9831 3.9831 4.0310 4.0310 4.2191 4.2191 4.2776 4.2776 4.3242 4.3242 4.3961 4.3961 7.9037 7.9037 8.0183 8.0183 9.1033 9.1033 9.3537 9.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3036 ( 15370 PWs) bands (ev): -40.0198 -40.0198 -40.0189 -40.0189 -40.0142 -40.0142 -39.7550 -39.7550 -39.7524 -39.7524 -9.1641 -9.1641 -9.1233 -9.1233 -9.0812 -9.0812 0.9922 0.9938 1.1944 1.1951 1.2206 1.2218 1.2615 1.2639 1.3494 1.3513 1.5310 1.5316 1.5909 1.5915 1.7566 1.7602 2.1086 2.1119 2.9840 2.9860 3.1616 3.1621 3.4797 3.4818 3.7411 3.7432 3.8265 3.8508 3.8681 3.8774 4.1079 4.1143 4.2194 4.2600 4.2823 4.2934 4.3279 4.3588 4.3894 4.4065 4.4431 4.4448 4.5406 4.5508 4.6222 4.6278 4.6594 4.6622 8.5144 8.5145 8.6085 8.6096 8.7671 8.7682 9.8867 9.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6071 ( 15394 PWs) bands (ev): -40.0192 -40.0192 -40.0184 -40.0184 -40.0137 -40.0137 -39.7545 -39.7545 -39.7518 -39.7518 -8.7373 -8.7372 -8.6994 -8.6993 -8.6582 -8.6582 -0.4657 -0.4653 -0.4092 -0.4084 -0.3051 -0.3047 0.6822 0.6827 0.8597 0.8599 1.0518 1.0523 1.1586 1.1613 1.2158 1.2166 1.4865 1.4874 2.9239 2.9249 3.1479 3.1483 3.5731 3.5746 3.8946 3.9013 3.9801 3.9856 4.2547 4.2574 4.3210 4.3227 4.3686 4.3704 4.6962 4.7014 4.8564 4.8617 5.3427 5.3435 5.4075 5.4109 5.4884 5.4946 5.5681 5.5696 5.6857 5.6858 7.2892 7.2896 8.9930 8.9937 9.0803 9.0816 10.4003 10.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9957 0.6792 0.6228 0.0055 0.0035 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 = 0.0000-0.5774-0.9107 ( 15376 PWs) bands (ev): -40.0189 -40.0189 -40.0181 -40.0181 -40.0135 -40.0135 -39.7542 -39.7542 -39.7515 -39.7515 -8.4859 -8.4859 -8.4506 -8.4506 -8.4095 -8.4095 -1.1983 -1.1983 -1.1392 -1.1392 -1.0239 -1.0239 0.5545 0.5545 0.7128 0.7128 0.8555 0.8555 1.0038 1.0038 1.0256 1.0256 1.2684 1.2684 2.9207 2.9207 3.1652 3.1652 3.6106 3.6106 3.9112 3.9112 4.0204 4.0204 4.2845 4.2845 4.3402 4.3402 4.3814 4.3814 4.9147 4.9147 5.8625 5.8625 5.9236 5.9236 5.9678 5.9678 5.9726 5.9726 6.0430 6.0430 6.0966 6.0966 6.2343 6.2343 8.7509 8.7509 8.7633 8.7633 10.6217 10.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 15372 PWs) bands (ev): -40.0214 -40.0214 -40.0164 -40.0164 -40.0160 -40.0160 -39.7552 -39.7552 -39.7527 -39.7527 -9.3491 -9.3491 -9.3106 -9.3106 -9.2649 -9.2649 1.3134 1.3134 1.3255 1.3255 1.6393 1.6393 2.0458 2.0458 2.3699 2.3699 2.4965 2.4965 2.5145 2.5145 2.5562 2.5562 2.5925 2.5925 3.1995 3.1995 3.3301 3.3301 3.3604 3.3604 3.4237 3.4237 3.4502 3.4502 3.4827 3.4827 3.5646 3.5646 3.5823 3.5823 3.5960 3.5960 4.0243 4.0243 4.0919 4.0919 4.1746 4.1746 4.2600 4.2600 4.3558 4.3558 4.3616 4.3616 7.8058 7.8058 8.3740 8.3740 8.4629 8.4629 10.0377 10.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4330 0.3036 ( 15353 PWs) bands (ev): -40.0211 -40.0211 -40.0161 -40.0161 -40.0157 -40.0157 -39.7550 -39.7550 -39.7524 -39.7524 -9.1627 -9.1627 -9.1259 -9.1259 -9.0799 -9.0799 1.0918 1.0932 1.1034 1.1060 1.1976 1.1992 1.2966 1.3014 1.3212 1.3218 1.4350 1.4377 1.5945 1.5973 1.9626 1.9689 2.0077 2.0085 2.9107 2.9127 3.3044 3.3086 3.3987 3.4026 3.7689 3.7772 3.7952 3.8116 3.8781 3.8805 4.1170 4.1193 4.2248 4.2712 4.2798 4.2894 4.3275 4.3433 4.3952 4.4071 4.4364 4.4434 4.5405 4.5506 4.6205 4.6243 4.6488 4.6499 8.5251 8.5253 8.6619 8.6627 8.7482 8.7490 10.0497 10.0507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4330 0.6071 ( 15389 PWs) bands (ev): -40.0205 -40.0205 -40.0156 -40.0156 -40.0152 -40.0152 -39.7544 -39.7544 -39.7518 -39.7518 -8.7351 -8.7351 -8.7032 -8.7032 -8.6564 -8.6564 -0.4860 -0.4860 -0.3647 -0.3643 -0.3287 -0.3284 0.7636 0.7640 0.7771 0.7774 1.0404 1.0415 1.0669 1.0677 1.3911 1.3937 1.4179 1.4180 2.8252 2.8261 3.3745 3.3765 3.5409 3.5424 3.9446 3.9503 4.0041 4.0073 4.1291 4.1307 4.2502 4.2519 4.3620 4.3672 4.4249 4.4298 5.2178 5.2212 5.2609 5.2663 5.4044 5.4082 5.4539 5.4571 5.6139 5.6139 5.6708 5.6714 7.9186 7.9196 8.0668 8.0678 9.2468 9.2471 10.3191 10.3195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7277 0.6684 0.0653 0.0525 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 = 0.2500 0.4330-0.9107 ( 15388 PWs) bands (ev): -40.0202 -40.0202 -40.0153 -40.0153 -40.0150 -40.0150 -39.7542 -39.7542 -39.7516 -39.7516 -8.4833 -8.4833 -8.4551 -8.4551 -8.4076 -8.4076 -1.2215 -1.2215 -1.0888 -1.0888 -1.0510 -1.0510 0.6251 0.6251 0.6412 0.6412 0.8633 0.8633 0.8946 0.8946 1.1852 1.1852 1.2117 1.2117 2.8193 2.8193 3.4037 3.4037 3.6007 3.6007 3.9724 3.9724 4.0588 4.0588 4.1902 4.1902 4.2840 4.2840 4.3919 4.3919 4.4817 4.4817 5.8694 5.8694 5.9190 5.9190 5.9624 5.9624 6.0082 6.0082 6.1533 6.1533 6.2163 6.2163 7.1411 7.1411 7.3675 7.3675 9.0463 9.0463 10.5536 10.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4177 ev ! total energy = -437.66338178 Ry Harris-Foulkes estimate = -437.66338179 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -182.31920439 Ry hartree contribution = 133.92014409 Ry xc contribution = -160.43409909 Ry ewald contribution = -228.82978112 Ry smearing contrib. (-TS) = -0.00044128 Ry convergence has been achieved in 11 iterations Writing output data file Li5xNiNx3.save init_run : 9.26s CPU 28.17s WALL ( 1 calls) electrons : 141.27s CPU 145.60s WALL ( 1 calls) Called by init_run: wfcinit : 7.01s CPU 7.56s WALL ( 1 calls) potinit : 0.33s CPU 2.86s WALL ( 1 calls) Called by electrons: c_bands : 117.79s CPU 119.53s WALL ( 11 calls) sum_band : 18.54s CPU 19.21s WALL ( 11 calls) v_of_rho : 0.33s CPU 2.03s WALL ( 12 calls) v_h : 0.03s CPU 0.05s WALL ( 12 calls) v_xc : 0.29s CPU 1.08s WALL ( 12 calls) newd : 4.26s CPU 4.77s WALL ( 12 calls) mix_rho : 0.61s CPU 1.47s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.49s WALL ( 368 calls) cegterg : 111.22s CPU 112.72s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.13s WALL ( 176 calls) addusdens : 1.51s CPU 1.51s WALL ( 11 calls) Called by *egterg: h_psi : 73.96s CPU 74.49s WALL ( 644 calls) s_psi : 7.85s CPU 7.94s WALL ( 644 calls) g_psi : 0.18s CPU 0.28s WALL ( 452 calls) cdiaghg : 15.09s CPU 15.12s WALL ( 628 calls) cegterg:over : 8.09s CPU 8.00s WALL ( 452 calls) cegterg:upda : 2.91s CPU 3.03s WALL ( 452 calls) cegterg:last : 1.65s CPU 1.70s WALL ( 176 calls) Called by h_psi: h_psi:vloc : 56.39s CPU 56.67s WALL ( 644 calls) h_psi:vnl : 17.37s CPU 17.57s WALL ( 644 calls) add_vuspsi : 6.86s CPU 7.08s WALL ( 644 calls) General routines calbec : 14.21s CPU 14.16s WALL ( 820 calls) fft : 0.66s CPU 1.95s WALL ( 224 calls) fftw : 64.32s CPU 64.62s WALL ( 154128 calls) Parallel routines fft_scatter : 41.03s CPU 40.72s WALL ( 154352 calls) PWSCF : 2m40.20s CPU 4m 0.37s WALL This run was terminated on: 5:20:28 5Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=