Program PWSCF v.5.4.0 starts on 12Feb2017 at 11: 9:35 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 23 7 656 500 82 Max 29 24 8 661 515 85 Sum 1013 855 259 23707 18323 3023 bravais-lattice index = 14 lattice parameter (alat) = 14.1975 a.u. unit-cell volume = 748.2601 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 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)= 14.197511 celldm(2)= 0.413151 celldm(3)= 0.633568 celldm(4)= 0.047281 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.413151 0.000000 ) a(3) = ( 0.000000 0.029956 0.632860 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.420425 -0.114568 ) b(3) = ( 0.000000 0.000000 1.580129 ) 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 atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.3160257), wk = 0.0190476 k( 3) = ( 0.0000000 0.0000000 0.6320514), wk = 0.0190476 k( 4) = ( 0.0000000 0.3457750 -0.0163668), wk = 0.0190476 k( 5) = ( 0.0000000 0.3457750 0.2996589), wk = 0.0190476 k( 6) = ( 0.0000000 0.3457750 0.6156846), wk = 0.0190476 k( 7) = ( 0.0000000 0.3457750 -0.6484182), wk = 0.0190476 k( 8) = ( 0.0000000 0.3457750 -0.3323925), wk = 0.0190476 k( 9) = ( 0.0000000 0.6915501 -0.0327336), wk = 0.0190476 k( 10) = ( 0.0000000 0.6915501 0.2832921), wk = 0.0190476 k( 11) = ( 0.0000000 0.6915501 0.5993178), wk = 0.0190476 k( 12) = ( 0.0000000 0.6915501 -0.6647850), wk = 0.0190476 k( 13) = ( 0.0000000 0.6915501 -0.3487593), wk = 0.0190476 k( 14) = ( 0.0000000 1.0373251 -0.0491005), wk = 0.0190476 k( 15) = ( 0.0000000 1.0373251 0.2669252), wk = 0.0190476 k( 16) = ( 0.0000000 1.0373251 0.5829509), wk = 0.0190476 k( 17) = ( 0.0000000 1.0373251 -0.6811519), wk = 0.0190476 k( 18) = ( 0.0000000 1.0373251 -0.3651262), wk = 0.0190476 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0190476 k( 20) = ( 0.3333333 -0.0000000 0.3160257), wk = 0.0380952 k( 21) = ( 0.3333333 -0.0000000 0.6320514), wk = 0.0380952 k( 22) = ( 0.3333333 0.3457750 -0.0163668), wk = 0.0380952 k( 23) = ( 0.3333333 0.3457750 0.2996589), wk = 0.0380952 k( 24) = ( 0.3333333 0.3457750 0.6156846), wk = 0.0380952 k( 25) = ( 0.3333333 0.3457750 -0.6484182), wk = 0.0380952 k( 26) = ( 0.3333333 0.3457750 -0.3323925), wk = 0.0380952 k( 27) = ( 0.3333333 0.6915501 -0.0327336), wk = 0.0380952 k( 28) = ( 0.3333333 0.6915501 0.2832921), wk = 0.0380952 k( 29) = ( 0.3333333 0.6915501 0.5993178), wk = 0.0380952 k( 30) = ( 0.3333333 0.6915501 -0.6647850), wk = 0.0380952 k( 31) = ( 0.3333333 0.6915501 -0.3487593), wk = 0.0380952 k( 32) = ( 0.3333333 1.0373251 -0.0491005), wk = 0.0380952 k( 33) = ( 0.3333333 1.0373251 0.2669252), wk = 0.0380952 k( 34) = ( 0.3333333 1.0373251 0.5829509), wk = 0.0380952 k( 35) = ( 0.3333333 1.0373251 -0.6811519), wk = 0.0380952 k( 36) = ( 0.3333333 1.0373251 -0.3651262), wk = 0.0380952 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0190476 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0190476 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0190476 k( 7) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0190476 k( 8) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0190476 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0190476 k( 10) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0190476 k( 11) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0190476 k( 12) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0190476 k( 13) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0190476 k( 14) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0190476 k( 15) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0190476 k( 16) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0190476 k( 17) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0190476 k( 18) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0190476 k( 19) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0190476 k( 20) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0380952 k( 21) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0380952 k( 22) = ( 0.3333333 0.1428571 0.0000000), wk = 0.0380952 k( 23) = ( 0.3333333 0.1428571 0.2000000), wk = 0.0380952 k( 24) = ( 0.3333333 0.1428571 0.4000000), wk = 0.0380952 k( 25) = ( 0.3333333 0.1428571 -0.4000000), wk = 0.0380952 k( 26) = ( 0.3333333 0.1428571 -0.2000000), wk = 0.0380952 k( 27) = ( 0.3333333 0.2857143 0.0000000), wk = 0.0380952 k( 28) = ( 0.3333333 0.2857143 0.2000000), wk = 0.0380952 k( 29) = ( 0.3333333 0.2857143 0.4000000), wk = 0.0380952 k( 30) = ( 0.3333333 0.2857143 -0.4000000), wk = 0.0380952 k( 31) = ( 0.3333333 0.2857143 -0.2000000), wk = 0.0380952 k( 32) = ( 0.3333333 0.4285714 0.0000000), wk = 0.0380952 k( 33) = ( 0.3333333 0.4285714 0.2000000), wk = 0.0380952 k( 34) = ( 0.3333333 0.4285714 0.4000000), wk = 0.0380952 k( 35) = ( 0.3333333 0.4285714 -0.4000000), wk = 0.0380952 k( 36) = ( 0.3333333 0.4285714 -0.2000000), wk = 0.0380952 Dense grid: 23707 G-vectors FFT dimensions: ( 60, 24, 36) Smooth grid: 18323 G-vectors FFT dimensions: ( 54, 24, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 132, 32) NL pseudopotentials 0.14 Mb ( 66, 136) Each V/rho on FFT grid 0.02 Mb ( 1440) Each G-vector array 0.01 Mb ( 661) G-vector shells 0.00 Mb ( 624) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 132, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.13 Mb ( 136, 2, 32) Arrays for rho mixing 0.18 Mb ( 1440, 8) Initial potential from superposition of free atoms starting charge 23.99913, renormalised to 24.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.65E-05, avg # of iterations = 3.9 total cpu time spent up to now is 8.6 secs total energy = -114.12782624 Ry Harris-Foulkes estimate = -114.12903948 Ry estimated scf accuracy < 0.00901541 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-05, avg # of iterations = 1.0 total cpu time spent up to now is 10.7 secs total energy = -114.12816955 Ry Harris-Foulkes estimate = -114.12813988 Ry estimated scf accuracy < 0.00062823 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 3.1 total cpu time spent up to now is 13.7 secs total energy = -114.12828813 Ry Harris-Foulkes estimate = -114.12829621 Ry estimated scf accuracy < 0.00002458 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.0 total cpu time spent up to now is 16.3 secs total energy = -114.12829170 Ry Harris-Foulkes estimate = -114.12829231 Ry estimated scf accuracy < 0.00000182 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-09, avg # of iterations = 2.9 total cpu time spent up to now is 19.3 secs total energy = -114.12829202 Ry Harris-Foulkes estimate = -114.12829321 Ry estimated scf accuracy < 0.00000285 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-09, avg # of iterations = 1.9 total cpu time spent up to now is 21.7 secs total energy = -114.12829255 Ry Harris-Foulkes estimate = -114.12829255 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-11, avg # of iterations = 3.0 total cpu time spent up to now is 25.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2279 PWs) bands (ev): -6.1040 -6.1040 -4.5540 -4.5540 -3.4183 -3.4183 -1.5981 -1.5981 2.5328 2.5328 4.1937 4.1937 4.8122 4.8122 5.2700 5.2700 5.6343 5.6343 5.9657 5.9657 9.4095 9.4095 9.5600 9.5600 10.7715 10.7715 11.4759 11.4759 11.5600 11.5600 11.7378 11.7378 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 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 0.3160 ( 2291 PWs) bands (ev): -5.8670 -5.8669 -4.4213 -4.4212 -3.3921 -3.3921 -2.4256 -2.4256 2.6460 2.6462 3.3793 3.3801 3.7080 3.7089 5.5622 5.5628 7.3619 7.3635 8.0126 8.0175 9.0509 9.0581 9.7837 9.7975 10.1776 10.1906 11.2270 11.2307 11.5134 11.5140 11.7503 11.7522 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 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 0.6321 ( 2302 PWs) bands (ev): -5.1840 -5.1840 -4.3504 -4.3504 -3.4916 -3.4913 -3.4441 -3.4438 1.7423 1.7423 2.0832 2.0833 5.5339 5.5343 6.2534 6.2544 7.6588 7.6610 8.2618 8.2638 9.9916 10.0076 10.2517 10.2639 10.8167 10.8327 11.1762 11.2248 11.7021 11.7104 11.8096 11.8331 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 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 0.3458-0.0164 ( 2276 PWs) bands (ev): -5.8178 -5.8178 -4.3089 -4.3089 -3.1203 -3.1203 -1.3418 -1.3418 2.8069 2.8072 4.3685 4.3698 5.0876 5.0890 5.4656 5.4670 5.8176 5.8200 6.2557 6.2570 7.2626 7.2663 8.5955 8.5992 9.1528 9.1566 10.3021 10.3048 11.0036 11.0077 11.3354 11.3403 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 0.1179 0.0928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3458 0.2997 ( 2277 PWs) bands (ev): -5.6044 -5.6044 -4.1771 -4.1771 -3.1114 -3.1114 -2.0930 -2.0930 2.9645 2.9647 3.6658 3.6674 3.9556 3.9574 5.7012 5.7025 7.2011 7.2097 7.5192 7.5358 8.3029 8.3298 8.7285 8.7608 9.3039 9.3216 9.8279 9.8303 10.1917 10.1967 10.5277 10.5327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3458 0.6157 ( 2296 PWs) bands (ev): -4.9450 -4.9450 -4.0586 -4.0586 -3.1920 -3.1905 -3.1780 -3.1765 2.0366 2.0367 2.4239 2.4239 5.6162 5.6166 6.3473 6.3480 7.8480 7.8552 8.1019 8.1137 8.5115 8.5134 8.5801 8.5856 9.4636 9.4666 9.5707 9.5717 10.5520 10.5530 11.0338 11.0347 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 0.9847 0.9824 0.2931 0.2171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3458-0.6484 ( 2283 PWs) bands (ev): -4.8588 -4.8587 -4.1171 -4.1170 -3.2488 -3.2486 -3.1618 -3.1616 2.0066 2.0067 2.3341 2.3341 5.7665 5.7684 6.4158 6.4187 7.7051 7.7169 7.7820 7.7992 8.3424 8.3486 8.9782 8.9788 9.5348 9.5371 9.6158 9.6257 10.7420 10.7483 11.1723 11.1747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3458-0.3324 ( 2288 PWs) bands (ev): -5.5586 -5.5586 -4.1715 -4.1714 -3.0898 -3.0898 -2.2187 -2.2187 2.8326 2.8328 3.5971 3.5980 4.0148 4.0159 5.7612 5.7628 7.1446 7.1452 7.6985 7.7036 8.2808 8.3101 8.7381 8.7817 9.1677 9.1917 9.9646 9.9715 10.3866 10.3930 10.7540 10.7557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6916-0.0327 ( 2282 PWs) bands (ev): -4.9992 -4.9991 -3.6764 -3.6763 -2.2548 -2.2548 -0.6636 -0.6636 3.5522 3.5550 3.9510 3.9536 4.5554 4.5639 5.3855 5.4015 5.8910 5.9052 6.0806 6.1019 6.3661 6.3801 7.0460 7.0487 7.2430 7.2488 8.0530 8.0570 10.0605 10.0684 11.3128 11.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6916 0.2833 ( 2283 PWs) bands (ev): -4.8099 -4.8099 -3.5308 -3.5307 -2.2889 -2.2888 -1.2994 -1.2993 3.5934 3.5942 4.2112 4.2156 4.2932 4.2985 4.8473 4.8525 5.2677 5.2772 6.3036 6.3121 6.8181 6.8355 7.0854 7.0961 8.1530 8.1600 8.7015 8.7061 9.7118 9.7195 10.6331 10.6397 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6916 0.5993 ( 2292 PWs) bands (ev): -4.1840 -4.1840 -3.3200 -3.3199 -2.4342 -2.4326 -2.4012 -2.3997 2.7758 2.7760 3.2987 3.2989 5.0672 5.0722 5.5169 5.5676 5.6024 5.6356 6.0707 6.0975 6.4894 6.5031 6.7522 6.7595 8.6256 8.6330 9.3467 9.3524 10.8520 10.8555 11.3238 11.3263 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 0.0144 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6916-0.6648 ( 2279 PWs) bands (ev): -4.0195 -4.0194 -3.4287 -3.4285 -2.5359 -2.5356 -2.3844 -2.3841 2.7512 2.7524 3.1232 3.1244 4.7292 4.7318 5.5017 5.5314 5.6792 5.6849 6.3590 6.3823 6.7426 6.7586 7.0147 7.0270 8.5886 8.5933 9.1504 9.1559 10.9714 10.9743 11.6084 11.6091 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 0.1820 0.1362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6916-0.3488 ( 2268 PWs) bands (ev): -4.7225 -4.7225 -3.5337 -3.5336 -2.2382 -2.2382 -1.5340 -1.5339 3.4081 3.4087 4.0401 4.0466 4.4246 4.4276 4.6274 4.6367 5.1716 5.1839 6.3401 6.3535 7.0647 7.0740 7.5030 7.5112 8.3803 8.3860 9.0437 9.0464 9.8920 9.9084 10.5174 10.5286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0373-0.0491 ( 2286 PWs) bands (ev): -3.8666 -3.8665 -3.2083 -3.2082 -0.9968 -0.9967 -0.1590 -0.1589 2.2241 2.2248 2.8085 2.8100 4.1693 4.1702 4.7497 4.8190 4.8574 4.9351 5.5085 5.5179 7.1343 7.1422 7.3861 7.3950 7.5584 7.5674 8.3496 8.3619 9.4167 9.4365 10.3554 10.3664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0373 0.2669 ( 2296 PWs) bands (ev): -3.7003 -3.7002 -3.0017 -3.0015 -1.1738 -1.1735 -0.5363 -0.5361 2.4546 2.4571 2.9687 2.9780 3.7412 3.7494 3.8098 3.8244 5.4402 5.4502 5.8361 5.8674 6.1477 6.2078 6.6572 6.6809 8.4640 8.4697 8.5125 8.5287 9.9487 9.9537 10.3298 10.3316 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 0.9995 0.9993 0.9836 0.9477 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0373 0.5830 ( 2296 PWs) bands (ev): -3.1457 -3.1455 -2.5795 -2.5792 -1.6038 -1.6026 -1.4733 -1.4722 2.8790 2.8905 3.0117 3.0321 3.6396 3.6587 3.7779 3.7834 4.6999 4.7067 4.9511 4.9639 5.7368 5.7396 5.9476 5.9562 9.3081 9.3188 10.1740 10.1988 10.7938 10.8235 11.2387 11.2529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0373-0.6812 ( 2291 PWs) bands (ev): -2.9423 -2.9415 -2.7319 -2.7309 -1.7033 -1.7026 -1.4587 -1.4582 2.7920 2.7927 3.1381 3.1545 3.5803 3.6135 3.7210 3.7350 4.4750 4.4840 4.8732 4.8821 5.9809 5.9854 6.2327 6.2360 9.5487 9.5725 9.9544 9.9993 10.6366 10.6648 11.4360 11.4438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0373-0.3651 ( 2284 PWs) bands (ev): -3.5931 -3.5929 -3.0589 -3.0586 -1.0600 -1.0596 -0.7858 -0.7854 2.3922 2.3944 2.9165 2.9256 3.6767 3.6812 3.9350 3.9468 5.3975 5.4101 5.7284 5.7453 6.0678 6.0908 7.1067 7.1121 8.4616 8.4688 8.7590 8.7628 10.1828 10.1985 10.3566 10.3681 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 0.9996 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 2292 PWs) bands (ev): -5.8672 -5.8672 -5.2043 -5.2043 -2.6551 -2.6551 -1.8525 -1.8525 2.7583 2.7588 3.4237 3.4246 4.3948 4.3953 4.8659 4.8667 6.5275 6.5287 7.2598 7.2632 8.6539 8.6612 9.6841 9.6982 9.8127 9.8243 10.4934 10.4994 12.3437 12.3442 12.7374 12.7433 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 0.0018 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3160 ( 2298 PWs) bands (ev): -5.6386 -5.6386 -5.0097 -5.0097 -2.8677 -2.8677 -2.4847 -2.4846 2.4126 2.4127 3.0353 3.0355 4.7101 4.7104 5.6603 5.6608 6.4918 6.4925 6.9734 6.9743 9.4742 9.4785 10.0818 10.0938 10.3663 10.3766 10.9772 10.9855 12.2067 12.2110 12.4929 12.4994 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 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 = 0.3333-0.0000 0.6321 ( 2287 PWs) bands (ev): -4.9975 -4.9975 -4.5649 -4.5648 -3.6027 -3.6026 -3.4263 -3.4262 2.2162 2.2162 3.0801 3.0802 3.8624 3.8626 5.1298 5.1298 7.9836 7.9842 9.0612 9.0622 10.1319 10.1402 10.3992 10.4096 10.9846 11.0003 11.1656 11.1690 11.7366 11.7650 11.8220 11.8436 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 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 = 0.3333 0.3458-0.0164 ( 2293 PWs) bands (ev): -5.5843 -5.5843 -4.9336 -4.9335 -2.3858 -2.3858 -1.5959 -1.5958 3.0238 3.0244 3.6560 3.6572 4.6795 4.6804 5.1069 5.1080 6.5729 6.5757 7.3512 7.3779 7.6440 7.6743 7.9473 7.9565 9.0272 9.0378 9.9595 9.9675 10.3767 10.3819 10.8575 10.8583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3458 0.2997 ( 2294 PWs) bands (ev): -5.3780 -5.3779 -4.7552 -4.7551 -2.5794 -2.5794 -2.1667 -2.1666 2.7186 2.7187 3.2521 3.2523 5.0334 5.0339 5.7915 5.7928 6.6097 6.6118 7.2000 7.2042 7.6847 7.6863 8.3692 8.3735 9.6305 9.6414 9.8109 9.8169 10.3669 10.3714 11.1789 11.1817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3458 0.6157 ( 2288 PWs) bands (ev): -4.7570 -4.7570 -4.3087 -4.3087 -3.2885 -3.2884 -3.1227 -3.1226 2.4693 2.4693 3.4011 3.4013 4.0427 4.0431 5.3889 5.3894 8.0128 8.0163 8.2684 8.2816 8.5823 8.6010 9.0759 9.0852 9.3222 9.3390 9.5991 9.6156 10.6557 10.6598 11.4284 11.4306 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 0.2613 0.0823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3458-0.6484 ( 2295 PWs) bands (ev): -4.6815 -4.6814 -4.2879 -4.2878 -3.3564 -3.3563 -3.1862 -3.1862 2.5059 2.5059 3.2827 3.2830 4.1339 4.1344 5.2649 5.2651 7.9225 7.9235 8.1956 8.2027 8.5954 8.6100 9.1838 9.1881 9.5444 9.5552 9.9121 9.9183 10.6239 10.6270 11.4472 11.4493 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 0.1190 0.0440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3458-0.3324 ( 2286 PWs) bands (ev): -5.3350 -5.3350 -4.7243 -4.7242 -2.6165 -2.6164 -2.2691 -2.2690 2.6445 2.6446 3.3084 3.3087 4.8548 4.8551 5.9465 5.9472 6.8219 6.8258 7.0273 7.0328 7.5104 7.5130 8.2583 8.2619 9.8654 9.8791 10.0074 10.0189 10.7293 10.7337 11.2307 11.2351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6916-0.0327 ( 2277 PWs) bands (ev): -4.7816 -4.7815 -4.1904 -4.1903 -1.6481 -1.6480 -0.9197 -0.9194 3.7287 3.7309 4.0797 4.0887 4.2921 4.3033 4.8071 4.8083 5.4800 5.4841 5.9440 5.9545 7.1066 7.1115 7.3713 7.3758 7.8492 7.8543 8.2211 8.2301 9.4730 9.4816 10.2745 10.2797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6916 0.2833 ( 2291 PWs) bands (ev): -4.5973 -4.5972 -4.0240 -4.0238 -1.8237 -1.8236 -1.3977 -1.3976 3.3698 3.3709 3.7033 3.7044 4.6391 4.6447 5.3352 5.3501 5.6630 5.6804 6.1777 6.1824 6.8156 6.8261 7.1236 7.1353 7.3661 7.3717 8.0651 8.0694 10.2976 10.3008 11.0902 11.0917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6916 0.5993 ( 2291 PWs) bands (ev): -4.0065 -4.0064 -3.5795 -3.5794 -2.4760 -2.4758 -2.3472 -2.3470 3.1256 3.1266 4.0134 4.0174 4.3811 4.3879 5.2206 5.2549 5.5056 5.5421 5.8857 5.8959 6.3373 6.3461 6.7153 6.7279 8.6358 8.6366 9.6036 9.6049 10.5898 10.5908 11.4745 11.4756 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 0.0069 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6916-0.6648 ( 2282 PWs) bands (ev): -3.8667 -3.8666 -3.5514 -3.5512 -2.6003 -2.6002 -2.4556 -2.4554 3.1543 3.1553 3.8857 3.8898 4.3441 4.3535 5.0594 5.0752 5.4901 5.5092 5.9823 5.9901 6.5173 6.5296 6.7001 6.7140 8.9322 8.9329 9.8322 9.8339 10.5997 10.6014 11.5765 11.5772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6916-0.3488 ( 2273 PWs) bands (ev): -4.5173 -4.5172 -3.9742 -3.9740 -1.8855 -1.8853 -1.5866 -1.5863 3.2540 3.2548 3.7517 3.7528 4.4295 4.4345 5.2372 5.2448 5.5105 5.5177 6.3017 6.3070 7.1169 7.1367 7.3589 7.3738 7.7395 7.7458 7.9745 7.9794 10.5480 10.5504 11.1641 11.1658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0373-0.0491 ( 2278 PWs) bands (ev): -3.7247 -3.7243 -3.3997 -3.3991 -0.8173 -0.8165 -0.4075 -0.4062 2.4993 2.5032 2.8019 2.8068 4.2980 4.3064 4.6679 4.7035 4.9506 4.9943 5.3831 5.3984 6.8872 6.8952 7.0609 7.0686 7.9583 7.9714 8.3141 8.3296 9.4749 9.4989 9.9199 9.9370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0373 0.2669 ( 2290 PWs) bands (ev): -3.5547 -3.5542 -3.2128 -3.2122 -0.9931 -0.9925 -0.6783 -0.6774 2.4558 2.4594 2.6823 2.6854 3.9899 4.0020 4.4230 4.4342 5.2348 5.2742 5.4031 5.4524 6.3259 6.3429 6.5584 6.5690 8.3211 8.3250 8.6785 8.6864 10.2687 10.2857 10.4510 10.4645 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 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0373 0.5830 ( 2294 PWs) bands (ev): -3.0224 -3.0221 -2.7433 -2.7429 -1.5518 -1.5509 -1.4842 -1.4834 2.6785 2.6830 2.9451 2.9464 3.4849 3.4878 3.7292 3.7418 4.8901 4.9053 5.6274 5.6384 5.9469 5.9622 6.1745 6.1843 9.2017 9.2118 9.5201 9.5377 9.9727 9.9834 10.6814 10.6843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0373-0.6812 ( 2289 PWs) bands (ev): -2.8762 -2.8752 -2.7680 -2.7669 -1.6670 -1.6667 -1.5448 -1.5444 2.5744 2.5787 2.8313 2.8332 3.6029 3.6065 3.9115 3.9196 4.9914 5.0070 5.4497 5.4576 5.9097 5.9232 6.1910 6.1976 9.3419 9.3560 9.5070 9.5266 9.9722 9.9799 10.9040 10.9067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0373-0.3651 ( 2285 PWs) bands (ev): -3.4705 -3.4699 -3.2039 -3.2031 -1.0017 -1.0002 -0.8597 -0.8579 2.3799 2.3837 2.5967 2.6000 4.1171 4.1378 4.4794 4.5047 5.2091 5.2304 5.4788 5.5113 6.2616 6.2749 6.6153 6.6205 8.4622 8.4643 8.7830 8.7894 10.3400 10.3624 10.5019 10.5210 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 0.9996 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5681 ev ! total energy = -114.12829256 Ry Harris-Foulkes estimate = -114.12829257 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 21.72611977 Ry hartree contribution = 2.51154368 Ry xc contribution = -66.50818116 Ry ewald contribution = -71.85765508 Ry smearing contrib. (-TS) = -0.00011977 Ry convergence has been achieved in 7 iterations Writing output data file Te.save init_run : 1.94s CPU 1.05s WALL ( 1 calls) electrons : 43.63s CPU 23.04s WALL ( 1 calls) Called by init_run: wfcinit : 1.25s CPU 0.67s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 34.49s CPU 18.20s WALL ( 8 calls) sum_band : 7.73s CPU 4.08s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.01s WALL ( 8 calls) newd : 1.56s CPU 0.81s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.04s WALL ( 612 calls) cegterg : 33.06s CPU 17.45s WALL ( 288 calls) Called by sum_band: sum_band:bec : 3.91s CPU 1.98s WALL ( 288 calls) addusdens : 0.18s CPU 0.11s WALL ( 8 calls) Called by *egterg: h_psi : 20.73s CPU 11.17s WALL ( 1060 calls) s_psi : 1.71s CPU 0.84s WALL ( 1060 calls) g_psi : 0.03s CPU 0.01s WALL ( 736 calls) cdiaghg : 9.51s CPU 4.85s WALL ( 988 calls) cegterg:over : 0.73s CPU 0.38s WALL ( 736 calls) cegterg:upda : 0.48s CPU 0.26s WALL ( 736 calls) cegterg:last : 0.19s CPU 0.11s WALL ( 290 calls) cdiaghg:chol : 0.47s CPU 0.26s WALL ( 988 calls) cdiaghg:inve : 0.14s CPU 0.08s WALL ( 988 calls) cdiaghg:para : 0.58s CPU 0.28s WALL ( 1976 calls) Called by h_psi: h_psi:vloc : 17.18s CPU 9.26s WALL ( 1060 calls) h_psi:vnl : 3.53s CPU 1.90s WALL ( 1060 calls) add_vuspsi : 2.31s CPU 1.19s WALL ( 1060 calls) General routines calbec : 1.62s CPU 0.93s WALL ( 1348 calls) fft : 0.14s CPU 0.09s WALL ( 242 calls) ffts : 0.06s CPU 0.03s WALL ( 64 calls) fftw : 19.43s CPU 10.50s WALL ( 123644 calls) interpolate : 0.07s CPU 0.04s WALL ( 64 calls) Parallel routines fft_scatter : 8.74s CPU 4.77s WALL ( 123950 calls) PWSCF : 47.65s CPU 26.65s WALL This run was terminated on: 11:10: 1 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=