Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:39:46 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 22 6 1296 886 140 Max 29 23 7 1309 901 145 Sum 1039 817 241 46993 32183 5145 bravais-lattice index = 14 lattice parameter (alat) = 8.0068 a.u. unit-cell volume = 763.1631 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.006769 celldm(2)= 1.000000 celldm(3)= 1.716781 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 1.716781 ) 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 0.582486 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Cu 11.00 63.54600 Cu( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -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 = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1941619), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1941619), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1941619), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1941619), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1941619), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1941619), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1941619), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 46993 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 32183 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 242, 68) NL pseudopotentials 0.38 Mb ( 121, 204) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1309) G-vector shells 0.00 Mb ( 611) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 242, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.42 Mb ( 204, 2, 68) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 55.99864, renormalised to 56.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 32.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 2.3 total cpu time spent up to now is 7.0 secs total energy = -547.83765800 Ry Harris-Foulkes estimate = -547.99069500 Ry estimated scf accuracy < 0.20802864 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 4.1 total cpu time spent up to now is 9.7 secs total energy = -547.77755397 Ry Harris-Foulkes estimate = -548.10085948 Ry estimated scf accuracy < 0.88042661 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 3.4 total cpu time spent up to now is 12.2 secs total energy = -547.92965041 Ry Harris-Foulkes estimate = -547.95822049 Ry estimated scf accuracy < 0.07882048 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 2.0 total cpu time spent up to now is 14.2 secs total energy = -547.94330266 Ry Harris-Foulkes estimate = -547.94532805 Ry estimated scf accuracy < 0.00527543 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-06, avg # of iterations = 2.6 total cpu time spent up to now is 16.3 secs total energy = -547.94434169 Ry Harris-Foulkes estimate = -547.94435570 Ry estimated scf accuracy < 0.00006080 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 3.8 total cpu time spent up to now is 18.6 secs total energy = -547.94436037 Ry Harris-Foulkes estimate = -547.94436054 Ry estimated scf accuracy < 0.00000179 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 2.4 total cpu time spent up to now is 20.6 secs total energy = -547.94436080 Ry Harris-Foulkes estimate = -547.94436078 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-11, avg # of iterations = 3.6 total cpu time spent up to now is 23.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4031 PWs) bands (ev): -4.3288 -4.3288 -2.8635 -2.8635 2.1039 2.1039 4.5138 4.5138 4.6890 4.6890 4.9717 4.9717 5.0783 5.0783 5.3302 5.3302 5.5355 5.5355 5.6237 5.6237 5.6852 5.6852 5.9224 5.9224 5.9823 5.9823 6.0159 6.0159 6.0951 6.0951 6.1754 6.1754 6.3946 6.3946 6.4338 6.4338 6.5756 6.5756 6.6060 6.6060 7.0912 7.0912 7.1577 7.1577 7.4935 7.4935 8.6201 8.6201 8.7430 8.7430 9.0430 9.0430 9.8490 9.8490 9.8502 9.8502 10.1926 10.1926 10.4163 10.4163 11.4334 11.4334 11.8873 11.8873 11.9321 11.9321 13.9806 13.9810 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 k = 0.0000 0.0000 0.1942 ( 4014 PWs) bands (ev): -4.2213 -4.2213 -3.0923 -3.0923 2.8378 2.8378 4.5896 4.5896 4.7787 4.7787 4.8590 4.8590 4.9671 4.9671 4.9733 4.9733 5.4161 5.4161 5.5428 5.5428 5.6266 5.6266 5.9289 5.9289 5.9858 5.9858 6.0086 6.0086 6.1003 6.1003 6.1692 6.1692 6.3873 6.3873 6.4484 6.4484 6.5721 6.5721 6.6048 6.6048 7.0800 7.0800 7.1338 7.1338 7.4332 7.4332 7.4781 7.4781 8.8269 8.8269 9.1294 9.1294 9.7017 9.7017 10.0742 10.0742 10.1303 10.1303 11.0340 11.0340 12.0360 12.0360 12.0890 12.0890 12.5576 12.5576 13.6239 13.6293 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 k = 0.0000 0.1925-0.0000 ( 4023 PWs) bands (ev): -4.1654 -4.1654 -2.6902 -2.6902 2.2436 2.2436 4.0235 4.0235 4.5193 4.5193 4.6157 4.6157 5.0533 5.0533 5.4273 5.4273 5.5337 5.5337 5.6252 5.6252 5.8123 5.8123 5.9084 5.9084 5.9431 5.9431 5.9827 5.9827 6.0076 6.0076 6.0996 6.0996 6.4717 6.4717 6.5274 6.5274 6.6429 6.6429 6.6809 6.6809 7.1133 7.1133 7.1936 7.1936 7.4678 7.4678 7.7213 7.7213 8.3547 8.3547 8.4998 8.4998 8.8631 8.8631 9.5462 9.5462 10.1768 10.1768 10.6619 10.6619 12.2352 12.2352 12.3966 12.3966 12.5258 12.5258 13.8027 13.8027 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 0.6667 0.6667 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 0.1925 0.1942 ( 4036 PWs) bands (ev): -4.0675 -4.0675 -2.9017 -2.9017 2.9341 2.9341 4.0713 4.0713 4.2692 4.2692 4.7080 4.7080 4.9416 4.9416 5.4010 5.4010 5.4964 5.4964 5.5429 5.5429 5.6414 5.6414 5.8559 5.8559 5.9248 5.9248 5.9495 5.9495 6.0400 6.0400 6.0898 6.0898 6.4895 6.4895 6.5798 6.5798 6.6376 6.6376 6.6934 6.6934 7.0960 7.0960 7.1659 7.1659 7.2456 7.2456 7.4506 7.4506 8.1361 8.1361 8.5457 8.5457 8.6015 8.6015 9.1892 9.1892 10.9468 10.9468 11.3245 11.3245 11.7571 11.7571 12.9518 12.9518 13.0246 13.0246 13.5471 13.5471 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 0.0000 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 0.3849-0.0000 ( 4017 PWs) bands (ev): -3.7920 -3.7920 -2.2904 -2.2904 2.3067 2.3067 3.4246 3.4246 3.7475 3.7475 4.5637 4.5637 5.0728 5.0728 5.3851 5.3851 5.4843 5.4843 5.5630 5.5630 5.6181 5.6181 5.6860 5.6860 5.8628 5.8628 5.9373 5.9373 6.0491 6.0491 6.2300 6.2300 6.3559 6.3559 6.6974 6.6974 6.7648 6.7648 6.8317 6.8317 7.1247 7.1247 7.1602 7.1602 7.2701 7.2701 7.3995 7.3995 7.4911 7.4911 7.5767 7.5767 8.5975 8.5975 8.7703 8.7703 9.9515 9.9515 10.2409 10.2409 12.0208 12.0208 12.7259 12.7259 12.8962 12.8962 15.0108 15.0108 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 0.0000 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 0.3849 0.1942 ( 4028 PWs) bands (ev): -3.7190 -3.7190 -2.4531 -2.4531 2.6703 2.6703 3.3146 3.3146 3.9042 3.9042 4.6495 4.6495 4.9389 4.9389 5.3701 5.3701 5.4214 5.4214 5.5683 5.5683 5.6079 5.6079 5.6568 5.6568 5.8454 5.8454 5.9202 5.9202 5.9638 5.9638 6.1539 6.1539 6.4443 6.4443 6.7136 6.7136 6.7712 6.7712 6.8284 6.8284 7.1435 7.1435 7.2383 7.2383 7.2719 7.2719 7.3746 7.3746 7.4178 7.4178 7.6736 7.6736 8.0985 8.0985 8.3512 8.3512 9.9546 9.9546 10.9133 10.9133 11.5296 11.5296 13.3252 13.3252 13.7617 13.7617 14.2600 14.2600 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 0.0000 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 ( 4018 PWs) bands (ev): -3.5730 -3.5730 -2.0525 -2.0525 2.0683 2.0683 3.1997 3.1997 3.6333 3.6333 4.5235 4.5235 5.0655 5.0655 5.0978 5.0978 5.4822 5.4822 5.5883 5.5883 5.6314 5.6314 5.6591 5.6591 5.7683 5.7683 5.8287 5.8287 5.9469 5.9469 6.3237 6.3237 6.4753 6.4753 6.7450 6.7450 6.7664 6.7664 6.9613 6.9613 6.9888 6.9888 7.1277 7.1277 7.2021 7.2021 7.2850 7.2850 7.3156 7.3156 7.4210 7.4210 8.3363 8.3363 8.3404 8.3404 9.7686 9.7686 10.2824 10.2824 11.9496 11.9496 12.3824 12.3824 12.8621 12.8621 15.6004 15.6004 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 0.0000 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 0.1942 ( 4024 PWs) bands (ev): -3.5171 -3.5171 -2.1777 -2.1777 2.2954 2.2954 2.8694 2.8694 4.0803 4.0803 4.6099 4.6099 4.9225 4.9225 5.0955 5.0955 5.3123 5.3123 5.5842 5.5842 5.6066 5.6066 5.6725 5.6725 5.7974 5.7974 5.8845 5.8845 5.9395 5.9395 6.3044 6.3044 6.6066 6.6066 6.7342 6.7342 6.7670 6.7670 6.9553 6.9553 6.9931 6.9931 7.1710 7.1710 7.2312 7.2312 7.2851 7.2851 7.3654 7.3654 7.4074 7.4074 7.9811 7.9811 8.3876 8.3876 9.1134 9.1134 10.7209 10.7209 11.4787 11.4787 12.8311 12.8311 13.7894 13.7894 13.8137 13.8137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4023 PWs) bands (ev): -3.8940 -3.8940 -2.4004 -2.4004 2.3831 2.3831 3.5691 3.5691 3.9933 3.9933 4.4976 4.4976 5.0251 5.0251 5.4181 5.4181 5.4963 5.4963 5.5480 5.5480 5.6871 5.6871 5.7975 5.7975 5.8642 5.8642 5.8815 5.8815 6.0110 6.0110 6.2115 6.2115 6.3576 6.3576 6.6654 6.6654 6.7010 6.7010 6.8304 6.8304 7.1137 7.1137 7.1384 7.1384 7.2510 7.2510 7.4280 7.4280 7.6133 7.6133 7.7410 7.7410 8.5695 8.5695 8.8964 8.8964 10.1440 10.1440 11.0850 11.0850 11.7846 11.7846 13.4751 13.4751 13.4780 13.4780 13.6522 13.6522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1942 ( 4018 PWs) bands (ev): -3.8135 -3.8135 -2.5784 -2.5784 2.8719 2.8719 3.6081 3.6081 3.8959 3.8959 4.5705 4.5705 4.9384 4.9384 5.3599 5.3599 5.4955 5.4955 5.5835 5.5835 5.6344 5.6344 5.7062 5.7062 5.8164 5.8164 5.8577 5.8577 5.9978 5.9978 6.0618 6.0618 6.4601 6.4601 6.6754 6.6754 6.7432 6.7432 6.8293 6.8293 7.1215 7.1215 7.1742 7.1742 7.2510 7.2510 7.4028 7.4028 7.5121 7.5121 7.7393 7.7393 8.1823 8.1823 8.2324 8.2324 10.9276 10.9276 11.6933 11.6933 12.2747 12.2747 12.7850 12.7850 13.0562 13.0562 13.8888 13.8888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4017 PWs) bands (ev): -3.5818 -3.5818 -2.0633 -2.0633 2.3217 2.3217 3.3931 3.3931 3.6918 3.6918 4.0685 4.0685 4.7930 4.7930 5.2437 5.2437 5.4362 5.4362 5.5920 5.5920 5.6468 5.6468 5.6752 5.6752 5.7613 5.7613 5.7945 5.7945 5.8953 5.8953 6.2231 6.2231 6.3468 6.3468 6.7520 6.7520 6.7641 6.7641 6.8634 6.8634 7.0104 7.0104 7.1027 7.1027 7.2591 7.2591 7.3090 7.3090 7.3737 7.3737 7.4377 7.4377 7.9053 7.9053 8.6020 8.6020 10.0178 10.0178 10.4788 10.4788 12.0942 12.0942 13.2560 13.2560 13.7429 13.7429 15.4258 15.4258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1942 ( 4018 PWs) bands (ev): -3.5242 -3.5242 -2.1929 -2.1929 2.5712 2.5712 3.1367 3.1367 4.0319 4.0319 4.1924 4.1924 4.6417 4.6417 5.2353 5.2353 5.2686 5.2686 5.5799 5.5799 5.6654 5.6654 5.7182 5.7182 5.7681 5.7681 5.8148 5.8148 5.9513 5.9513 6.1580 6.1580 6.2916 6.2916 6.7318 6.7318 6.7562 6.7562 6.8558 6.8558 6.9961 6.9961 7.1977 7.1977 7.2479 7.2479 7.3346 7.3346 7.3681 7.3681 7.4149 7.4149 7.6517 7.6517 8.4854 8.4854 9.7646 9.7646 11.3927 11.3927 12.3718 12.3718 12.9659 12.9659 13.0954 13.0954 14.6798 14.6798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3990 PWs) bands (ev): -3.4742 -3.4742 -1.9473 -1.9473 2.8292 2.8292 3.0573 3.0573 3.5562 3.5562 4.0023 4.0023 4.1187 4.1187 5.3850 5.3850 5.3875 5.3875 5.4112 5.4112 5.5754 5.5754 5.7106 5.7106 5.7376 5.7376 5.9007 5.9007 6.0191 6.0191 6.1462 6.1462 6.3172 6.3172 6.4523 6.4523 6.7734 6.7734 6.7897 6.7897 7.0384 7.0384 7.0816 7.0816 7.2418 7.2418 7.3493 7.3493 7.4639 7.4639 7.4682 7.4682 7.5320 7.5320 9.1751 9.1751 9.2597 9.2597 10.0567 10.0567 13.7730 13.7730 14.6137 14.6137 14.8219 14.8219 15.1829 15.1829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1942 ( 4005 PWs) bands (ev): -3.4242 -3.4242 -2.0597 -2.0597 3.0312 3.0312 3.2705 3.2705 3.5003 3.5003 3.7859 3.7859 4.1725 4.1725 5.1432 5.1432 5.4594 5.4594 5.4727 5.4727 5.5697 5.5697 5.7264 5.7264 5.7662 5.7662 5.9158 5.9158 6.0155 6.0155 6.0969 6.0969 6.3430 6.3430 6.4708 6.4708 6.7868 6.7868 6.8686 6.8686 7.0068 7.0068 7.0609 7.0609 7.2409 7.2409 7.2765 7.2765 7.2830 7.2830 7.4316 7.4316 7.4665 7.4665 9.0083 9.0083 10.0752 10.0752 10.1900 10.1900 13.3063 13.3063 13.4087 13.4087 14.5965 14.5965 14.9393 14.9393 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 0.0000 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 9.5556 ev ! total energy = -547.94436081 Ry Harris-Foulkes estimate = -547.94436081 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -297.68287034 Ry hartree contribution = 217.55755151 Ry xc contribution = -211.95032362 Ry ewald contribution = -255.86864762 Ry smearing contrib. (-TS) = -0.00007074 Ry convergence has been achieved in 8 iterations Writing output data file Cu2Te.save init_run : 0.92s CPU 0.99s WALL ( 1 calls) electrons : 19.36s CPU 20.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.65s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.86s CPU 16.36s WALL ( 9 calls) sum_band : 2.78s CPU 2.82s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.74s CPU 0.75s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 266 calls) cegterg : 15.03s CPU 15.27s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.83s WALL ( 126 calls) addusdens : 0.32s CPU 0.33s WALL ( 9 calls) Called by *egterg: h_psi : 8.92s CPU 9.12s WALL ( 527 calls) s_psi : 0.96s CPU 0.95s WALL ( 527 calls) g_psi : 0.03s CPU 0.02s WALL ( 387 calls) cdiaghg : 4.02s CPU 4.18s WALL ( 499 calls) cegterg:over : 0.56s CPU 0.57s WALL ( 387 calls) cegterg:upda : 0.49s CPU 0.43s WALL ( 387 calls) cegterg:last : 0.16s CPU 0.16s WALL ( 126 calls) cdiaghg:chol : 0.21s CPU 0.25s WALL ( 499 calls) cdiaghg:inve : 0.16s CPU 0.16s WALL ( 499 calls) cdiaghg:para : 0.26s CPU 0.27s WALL ( 998 calls) Called by h_psi: h_psi:vloc : 6.86s CPU 7.05s WALL ( 527 calls) h_psi:vnl : 2.01s CPU 2.04s WALL ( 527 calls) add_vuspsi : 1.13s CPU 1.12s WALL ( 527 calls) General routines calbec : 1.12s CPU 1.20s WALL ( 653 calls) fft : 0.05s CPU 0.05s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 7.72s CPU 7.85s WALL ( 114116 calls) interpolate : 0.02s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 3.20s CPU 3.19s WALL ( 114461 calls) PWSCF : 22.80s CPU 25.32s WALL This run was terminated on: 17:40:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=