Program PWSCF v.5.1.1 starts on 26Jun2015 at 23: 8:14 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 21 12 3 927 384 59 Max 22 13 4 938 405 68 Sum 1045 583 169 44823 18773 3027 bravais-lattice index = 14 lattice parameter (alat) = 6.8975 a.u. unit-cell volume = 461.2410 (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 = 45.0000 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)= 6.897500 celldm(2)= 1.000000 celldm(3)= 1.623014 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 1.623014 ) 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 0.616138 ) PseudoPot. # 1 for Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 Tl 13.00 204.38330 Tl( 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 ) ( 0.8115068 ) 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 ) ( 0.8115068 ) 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 ) ( 0.8115068 ) 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 ) ( 0.8115068 ) 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 ) ( 0.8115068 ) 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 ) ( 0.8115068 ) 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 0.1540344), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3080689), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1540344), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3080689), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1540344), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3080689), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1540344), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3080689), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1540344), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3080689), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1540344), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3080689), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1540344), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3080689), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1540344), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3080689), 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: 44823 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 18773 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 104, 44) NL pseudopotentials 0.08 Mb ( 52, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 938) G-vector shells 0.00 Mb ( 427) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 104, 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 35.99602, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 38.8 secs per-process dynamical memory: 29.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 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 44.4 secs total energy = -273.36392224 Ry Harris-Foulkes estimate = -273.84480123 Ry estimated scf accuracy < 1.11329230 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 2.0 total cpu time spent up to now is 47.7 secs total energy = -273.58516519 Ry Harris-Foulkes estimate = -273.58891107 Ry estimated scf accuracy < 0.02612148 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.26E-05, avg # of iterations = 4.1 total cpu time spent up to now is 51.6 secs total energy = -273.58520777 Ry Harris-Foulkes estimate = -273.58737139 Ry estimated scf accuracy < 0.01058560 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 2.0 total cpu time spent up to now is 54.3 secs total energy = -273.58527983 Ry Harris-Foulkes estimate = -273.58638767 Ry estimated scf accuracy < 0.03625380 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 2.0 total cpu time spent up to now is 56.9 secs total energy = -273.58577455 Ry Harris-Foulkes estimate = -273.58588120 Ry estimated scf accuracy < 0.00045136 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 3.2 total cpu time spent up to now is 60.0 secs total energy = -273.58580781 Ry Harris-Foulkes estimate = -273.58581512 Ry estimated scf accuracy < 0.00005008 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.0 total cpu time spent up to now is 63.7 secs total energy = -273.58581253 Ry Harris-Foulkes estimate = -273.58584859 Ry estimated scf accuracy < 0.00010383 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.0 total cpu time spent up to now is 66.5 secs total energy = -273.58582589 Ry Harris-Foulkes estimate = -273.58582620 Ry estimated scf accuracy < 0.00000120 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-09, avg # of iterations = 2.5 total cpu time spent up to now is 69.9 secs total energy = -273.58582640 Ry Harris-Foulkes estimate = -273.58582640 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-10, avg # of iterations = 2.0 total cpu time spent up to now is 72.9 secs total energy = -273.58582644 Ry Harris-Foulkes estimate = -273.58582643 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 1.0 total cpu time spent up to now is 75.3 secs total energy = -273.58582642 Ry Harris-Foulkes estimate = -273.58582644 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 78.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2345 PWs) bands (ev): -5.0477 -5.0477 -4.5624 -4.5624 -2.1065 -2.1065 -2.0699 -2.0699 -2.0302 -2.0302 -1.2601 -1.2601 -0.2695 -0.2695 -0.1022 -0.1022 0.0821 0.0821 0.1363 0.1363 0.4629 0.4629 1.1252 1.1252 3.5154 3.5154 8.0092 8.0092 8.8916 8.8916 8.9786 8.9786 9.8137 9.8137 9.8987 9.8987 9.9306 9.9306 11.0916 11.0916 15.8793 15.8793 17.0561 17.0561 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 0.9994 0.9994 0.7638 0.7638 0.2369 0.2369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1540 ( 2382 PWs) bands (ev): -4.9510 -4.9510 -4.6040 -4.6040 -2.0976 -2.0976 -2.0437 -2.0437 -2.0082 -2.0082 -1.4353 -1.4353 -0.2520 -0.2520 -0.1066 -0.1066 0.1150 0.1150 0.1853 0.1853 0.4160 0.4160 0.6503 0.6503 4.4692 4.4692 7.3775 7.3775 9.0306 9.0306 9.1116 9.1116 9.7527 9.7527 9.7625 9.7625 10.3345 10.3345 11.1041 11.1041 15.7458 15.7458 16.7212 16.7212 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 0.0000-0.3081 ( 2388 PWs) bands (ev): -4.7490 -4.7490 -4.7490 -4.7490 -2.0729 -2.0729 -2.0729 -2.0729 -1.7831 -1.7831 -1.7831 -1.7831 -0.1747 -0.1747 -0.1747 -0.1747 0.2401 0.2401 0.2401 0.2401 0.3017 0.3017 0.3017 0.3017 6.0590 6.0590 6.0590 6.0590 9.3803 9.3803 9.3803 9.3803 9.4354 9.4354 9.4354 9.4354 10.9485 10.9485 10.9485 10.9485 15.8580 15.8580 15.8580 15.8580 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 ( 2349 PWs) bands (ev): -4.9450 -4.9432 -4.5539 -4.4928 -2.0972 -2.0649 -2.0239 -2.0131 -1.9737 -1.9657 -1.4815 -1.0396 -0.2347 -0.1935 -0.0611 -0.0324 0.0964 0.1230 0.1379 0.1492 0.4173 0.4378 1.0516 1.3371 3.6797 3.7010 7.3512 7.3847 7.7363 8.0229 8.6168 8.6472 9.5611 9.7051 9.7094 9.7555 10.3504 10.4522 11.9725 12.1243 15.8627 15.8785 16.6060 16.6137 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 0.1540 ( 2355 PWs) bands (ev): -4.8607 -4.8543 -4.5835 -4.5307 -2.0669 -2.0573 -2.0117 -2.0033 -1.9697 -1.9143 -1.6108 -1.2315 -0.2154 -0.1815 -0.0603 -0.0436 0.1047 0.1638 0.1957 0.2073 0.3414 0.3853 0.6515 0.8789 4.5447 4.5536 6.9490 6.9817 7.9054 8.2108 8.7705 8.7939 9.2901 9.4018 9.5783 9.6054 10.7927 10.8890 11.9254 12.0768 15.6591 15.6608 16.3635 16.4884 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 0.1650-0.3081 ( 2362 PWs) bands (ev): -4.6947 -4.6947 -4.6654 -4.6654 -2.0347 -2.0347 -2.0173 -2.0173 -1.8572 -1.8572 -1.6355 -1.6355 -0.1327 -0.1327 -0.1125 -0.1125 0.1642 0.1642 0.2587 0.2587 0.3481 0.3481 0.4185 0.4185 5.9021 5.9021 5.9668 5.9668 8.4913 8.4913 8.7899 8.7899 9.1743 9.1743 9.2130 9.2130 11.5506 11.5506 11.7021 11.7021 15.6749 15.6749 15.7560 15.7560 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 ( 2355 PWs) bands (ev): -4.7369 -4.7209 -4.5010 -4.4110 -2.0846 -2.0218 -1.9471 -1.8381 -1.7999 -1.6867 -1.5941 -0.8917 -0.1274 -0.0824 0.0091 0.1085 0.1884 0.1988 0.2518 0.3034 0.3896 0.4600 1.1502 1.5490 3.9452 3.9875 5.8979 6.0376 6.4746 6.7608 7.9589 7.9998 8.9439 9.2192 9.2734 9.3320 11.2652 11.3972 13.0877 13.1663 14.9983 15.0631 16.2222 16.4571 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 0.1540 ( 2345 PWs) bands (ev): -4.6683 -4.6670 -4.5116 -4.4354 -2.0570 -2.0089 -1.9561 -1.8647 -1.7134 -1.6960 -1.6462 -1.0561 -0.1031 -0.0949 0.0094 0.0846 0.2008 0.2534 0.2665 0.3539 0.3676 0.4288 0.8354 1.1748 4.4235 4.4367 5.7524 5.7954 6.7952 7.1352 8.1501 8.1855 8.9292 8.9759 9.1187 9.1748 11.4775 11.4788 12.9371 13.0267 15.0126 15.0778 15.7685 15.8325 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 0.3299-0.3081 ( 2358 PWs) bands (ev): -4.5671 -4.5671 -4.5293 -4.5293 -1.9820 -1.9820 -1.9663 -1.9663 -1.6972 -1.6972 -1.4279 -1.4279 -0.0600 -0.0600 -0.0050 -0.0050 0.2221 0.2221 0.3345 0.3345 0.4954 0.4954 0.6613 0.6613 5.1451 5.1451 5.1749 5.1749 7.9310 7.9310 8.1905 8.1905 8.6446 8.6446 8.6960 8.6960 12.2126 12.2126 12.3248 12.3248 15.2289 15.2289 15.3046 15.3046 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 ( 2336 PWs) bands (ev): -4.5931 -4.5752 -4.4442 -4.3949 -2.0564 -2.0272 -1.8744 -1.8159 -1.5995 -1.5658 -1.1727 -0.8879 -0.0942 -0.0822 0.1298 0.1650 0.2440 0.2945 0.4373 0.4964 0.6962 0.8618 1.1892 1.5495 3.7881 3.7905 4.7684 4.8553 6.1420 6.3317 7.4778 7.4988 8.2935 8.4890 8.9383 8.9638 12.0620 12.1341 13.4733 13.4965 14.6579 14.7846 15.3134 15.4372 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 0.1540 ( 2355 PWs) bands (ev): -4.5478 -4.5397 -4.4465 -4.4062 -2.0356 -2.0113 -1.9064 -1.8678 -1.5175 -1.5155 -1.2390 -1.0082 -0.0851 -0.0690 0.0732 0.1160 0.2897 0.2968 0.4456 0.5006 0.7644 0.8702 1.0904 1.3785 3.7650 3.7676 4.5052 4.5473 6.8020 6.9805 7.7016 7.7177 8.5046 8.6003 8.7451 8.7772 11.9156 11.9474 13.2023 13.2387 14.7800 14.8711 15.2902 15.3568 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 0.4949-0.3081 ( 2346 PWs) bands (ev): -4.4762 -4.4762 -4.4597 -4.4597 -1.9675 -1.9675 -1.9663 -1.9663 -1.3878 -1.3878 -1.2827 -1.2827 -0.0304 -0.0304 0.0082 0.0082 0.3727 0.3727 0.4117 0.4117 0.9366 0.9366 1.0280 1.0280 4.0239 4.0239 4.0311 4.0311 7.9560 7.9560 8.0253 8.0253 8.3316 8.3316 8.3322 8.3322 12.3387 12.3387 12.3837 12.3837 15.1212 15.1212 15.1487 15.1487 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 ( 2345 PWs) bands (ev): -4.7903 -4.7795 -4.5166 -4.4255 -2.0879 -2.0143 -1.9620 -1.9389 -1.8159 -1.8126 -1.5670 -0.9242 -0.1411 -0.0946 -0.0019 0.0615 0.1263 0.1505 0.1988 0.2647 0.3909 0.4397 1.1205 1.4981 3.9079 3.9477 6.4888 6.5124 6.7001 7.0437 7.9267 7.9767 9.1851 9.2715 9.3251 9.4156 11.1036 11.2334 12.9669 13.0676 15.7220 15.7897 15.9955 16.0619 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 0.1540 ( 2357 PWs) bands (ev): -4.7179 -4.7151 -4.5315 -4.4539 -2.0606 -2.0033 -1.9464 -1.9339 -1.8192 -1.7792 -1.6373 -1.0972 -0.1163 -0.1028 -0.0067 0.0604 0.1522 0.1620 0.2761 0.2807 0.3427 0.4021 0.7783 1.0958 4.5372 4.5561 6.1942 6.2016 7.0421 7.4231 8.0901 8.1244 9.0308 9.0439 9.1981 9.2007 11.4203 11.4434 12.8483 12.9577 15.4645 15.4832 15.8031 15.9224 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 0.2474-0.3081 ( 2366 PWs) bands (ev): -4.6029 -4.6029 -4.5582 -4.5582 -1.9974 -1.9974 -1.9478 -1.9478 -1.8027 -1.8027 -1.4756 -1.4756 -0.0739 -0.0739 -0.0067 -0.0067 0.1651 0.1651 0.2926 0.2926 0.4297 0.4297 0.6018 0.6018 5.4481 5.4481 5.5226 5.5226 8.0174 8.0174 8.3413 8.3413 8.5243 8.5243 8.7713 8.7713 12.1916 12.1916 12.3661 12.3661 15.3658 15.3658 15.5338 15.5338 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 ( 2348 PWs) bands (ev): -4.6207 -4.5950 -4.4740 -4.3764 -2.0627 -1.9943 -1.8920 -1.8254 -1.7710 -1.4933 -1.3791 -0.8551 -0.0726 -0.0411 0.0861 0.1837 0.2020 0.3004 0.3362 0.4377 0.4676 0.6974 1.2862 1.6535 3.9164 3.9339 5.2656 5.3438 6.1864 6.5208 6.9882 7.1743 8.5148 8.6510 8.7323 8.8346 12.1483 12.2568 13.7163 13.7472 15.0449 15.1699 15.8121 15.8934 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 0.1540 ( 2353 PWs) bands (ev): -4.5701 -4.5596 -4.4719 -4.3917 -2.0401 -1.9801 -1.9006 -1.8564 -1.7179 -1.5161 -1.3865 -0.9868 -0.0513 -0.0283 0.0564 0.1460 0.2395 0.3026 0.3215 0.4164 0.5609 0.6919 1.0902 1.3920 4.0758 4.0827 5.0130 5.0478 6.7217 7.0476 7.2079 7.5104 8.4010 8.4448 8.7446 8.8550 12.1729 12.2172 13.5198 13.5696 15.0291 15.1318 15.5707 15.6258 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 0.4124-0.3081 ( 2366 PWs) bands (ev): -4.5069 -4.5069 -4.4527 -4.4527 -1.9838 -1.9838 -1.9086 -1.9086 -1.6017 -1.6017 -1.2572 -1.2572 -0.0178 -0.0178 0.0630 0.0630 0.2762 0.2762 0.3733 0.3733 0.7046 0.7046 0.9933 0.9933 4.4841 4.4841 4.5151 4.5151 7.5008 7.5008 7.9390 7.9390 8.1913 8.1913 8.4216 8.4216 12.6773 12.6773 12.8469 12.8469 15.1781 15.1781 15.3078 15.3078 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 ( 2348 PWs) bands (ev): -4.5456 -4.5391 -4.4439 -4.3722 -2.0412 -2.0039 -1.8443 -1.8336 -1.7312 -1.3553 -1.1377 -0.8832 -0.0625 -0.0560 0.1611 0.2134 0.2747 0.3009 0.4141 0.4901 0.9474 1.0256 1.3037 1.4558 3.8521 3.8717 4.5366 4.5701 6.1311 6.3222 6.8337 7.2884 8.0638 8.0807 8.4799 8.5209 12.6891 12.7344 13.9125 13.9260 15.0596 15.0663 15.2013 15.2749 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 0.1540 ( 2342 PWs) bands (ev): -4.5164 -4.5034 -4.4393 -4.3792 -2.0195 -1.9924 -1.8747 -1.8630 -1.6465 -1.3636 -1.1944 -0.9871 -0.0393 -0.0349 0.1198 0.1523 0.2830 0.3254 0.4232 0.4755 0.9453 1.0633 1.2716 1.4238 3.7412 3.7530 4.2571 4.2876 6.5631 6.7568 7.2825 7.6991 8.0729 8.0889 8.4819 8.5195 12.5338 12.5745 13.6580 13.6811 15.0512 15.0848 15.2793 15.3091 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 0.5774-0.3081 ( 2346 PWs) bands (ev): -4.4712 -4.4712 -4.4164 -4.4164 -1.9809 -1.9809 -1.9027 -1.9027 -1.4734 -1.4734 -1.1689 -1.1689 0.0016 0.0016 0.0637 0.0637 0.3582 0.3582 0.4141 0.4141 1.0070 1.0070 1.3228 1.3228 3.8460 3.8460 3.8611 3.8611 7.2129 7.2129 7.6141 7.6141 8.2685 8.2685 8.4571 8.4571 12.7734 12.7734 12.9363 12.9363 15.2128 15.2128 15.2684 15.2684 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 ( 2353 PWs) bands (ev): -4.5246 -4.5034 -4.4651 -4.3482 -2.0270 -1.9876 -1.8235 -1.8222 -1.8030 -1.3560 -1.1096 -0.8976 -0.0441 -0.0194 0.1908 0.2756 0.2911 0.3068 0.3957 0.4041 0.9079 1.0993 1.3709 1.6466 3.9919 3.9957 4.5789 4.5903 5.8607 5.8701 6.8228 7.2370 7.8529 7.9570 7.9975 8.1747 13.2464 13.3040 13.9571 13.9631 15.1820 15.1937 15.9891 16.0653 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 0.1540 ( 2344 PWs) bands (ev): -4.4970 -4.4861 -4.4432 -4.3544 -2.0094 -1.9752 -1.8304 -1.8260 -1.7434 -1.4232 -1.1462 -0.9920 0.0011 0.0035 0.1603 0.2179 0.2953 0.3076 0.3900 0.3944 0.9530 1.0750 1.3786 1.5840 3.8925 3.8957 4.3246 4.3278 6.1308 6.1347 7.3642 7.5946 7.6921 7.8095 8.2687 8.4373 13.1735 13.2262 13.8333 13.8373 15.3281 15.3394 15.7853 15.9012 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 0.4949-0.3081 ( 2328 PWs) bands (ev): -4.4694 -4.4694 -4.3903 -4.3903 -1.9774 -1.9774 -1.8308 -1.8308 -1.5898 -1.5898 -1.1323 -1.1323 0.0282 0.0282 0.1472 0.1472 0.3064 0.3064 0.3907 0.3907 1.0213 1.0213 1.4478 1.4478 3.9531 3.9531 3.9758 3.9758 6.6177 6.6177 7.0866 7.0866 8.3706 8.3706 8.4663 8.4663 13.2837 13.2837 13.4587 13.4587 15.3586 15.3586 15.5537 15.5537 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 9.9146 ev ! total energy = -273.58582643 Ry Harris-Foulkes estimate = -273.58582643 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -46.22427648 Ry hartree contribution = 52.43542701 Ry xc contribution = -75.86479313 Ry ewald contribution = -203.93217262 Ry smearing contrib. (-TS) = -0.00001122 Ry convergence has been achieved in 12 iterations Writing output data file TlN.save init_run : 4.60s CPU 15.35s WALL ( 1 calls) electrons : 36.88s CPU 39.43s WALL ( 1 calls) Called by init_run: wfcinit : 1.16s CPU 1.88s WALL ( 1 calls) potinit : 0.53s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 29.86s CPU 30.49s WALL ( 12 calls) sum_band : 4.97s CPU 5.15s WALL ( 12 calls) v_of_rho : 0.30s CPU 0.99s WALL ( 13 calls) v_h : 0.04s CPU 0.08s WALL ( 13 calls) v_xc : 0.26s CPU 0.71s WALL ( 13 calls) newd : 1.65s CPU 1.85s WALL ( 13 calls) mix_rho : 0.21s CPU 1.27s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.07s WALL ( 600 calls) cegterg : 28.64s CPU 29.02s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.58s WALL ( 288 calls) addusdens : 0.41s CPU 0.41s WALL ( 12 calls) Called by *egterg: h_psi : 14.91s CPU 15.83s WALL ( 1001 calls) s_psi : 1.68s CPU 1.73s WALL ( 1001 calls) g_psi : 0.02s CPU 0.03s WALL ( 689 calls) cdiaghg : 7.29s CPU 7.35s WALL ( 977 calls) cegterg:over : 2.30s CPU 2.09s WALL ( 689 calls) cegterg:upda : 0.11s CPU 0.32s WALL ( 689 calls) cegterg:last : 0.08s CPU 0.17s WALL ( 288 calls) Called by h_psi: h_psi:vloc : 11.32s CPU 11.66s WALL ( 1001 calls) h_psi:vnl : 3.57s CPU 4.14s WALL ( 1001 calls) add_vuspsi : 0.92s CPU 1.26s WALL ( 1001 calls) General routines calbec : 3.66s CPU 3.73s WALL ( 1289 calls) fft : 0.53s CPU 1.58s WALL ( 387 calls) ffts : 0.04s CPU 0.06s WALL ( 100 calls) fftw : 13.35s CPU 13.50s WALL ( 150428 calls) interpolate : 0.22s CPU 0.24s WALL ( 100 calls) Parallel routines fft_scatter : 9.96s CPU 9.89s WALL ( 150915 calls) PWSCF : 0m47.10s CPU 1m22.43s WALL This run was terminated on: 23: 9:36 26Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=