Program PWSCF v.5.1.1 starts on 24Jun2015 at 2:50: 8 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 42 25 7 2500 1186 178 Max 43 26 9 2509 1212 184 Sum 2053 1237 361 120149 57441 8629 bravais-lattice index = 14 lattice parameter (alat) = 8.7419 a.u. unit-cell volume = 937.1177 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.741872 celldm(2)= 1.000000 celldm(3)= 1.619758 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 1.619758 ) 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 0.617376 ) PseudoPot. # 1 for Te read from file: /home/autes/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 Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Te 6.00 127.60000 Te( 1.00) Mg 10.00 24.30500 Mg( 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 ) ( 0.8098789 ) 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 ) ( 0.8098789 ) 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 ) ( 0.8098789 ) 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 ) ( 0.8098789 ) 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 ) ( 0.8098789 ) 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 ) ( 0.8098789 ) 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= 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 0.2057921), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2057921), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2057921), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2057921), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2057921), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2057921), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2057921), 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: 120149 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 57441 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 326, 40) NL pseudopotentials 0.24 Mb ( 163, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2505) G-vector shells 0.01 Mb ( 1218) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 326, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 31.99772, renormalised to 32.00000 Starting wfc are 36 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 41.9 secs per-process dynamical memory: 35.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 3.1 total cpu time spent up to now is 51.7 secs total energy = -310.77859873 Ry Harris-Foulkes estimate = -310.80553930 Ry estimated scf accuracy < 0.10111236 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 1.6 total cpu time spent up to now is 55.1 secs total energy = -310.77753784 Ry Harris-Foulkes estimate = -310.78389411 Ry estimated scf accuracy < 0.02728871 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.53E-05, avg # of iterations = 5.5 total cpu time spent up to now is 59.4 secs total energy = -310.78247370 Ry Harris-Foulkes estimate = -310.78249069 Ry estimated scf accuracy < 0.00317385 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.92E-06, avg # of iterations = 4.4 total cpu time spent up to now is 63.4 secs total energy = -310.78284387 Ry Harris-Foulkes estimate = -310.78320215 Ry estimated scf accuracy < 0.00083221 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 3.4 total cpu time spent up to now is 67.0 secs total energy = -310.78294597 Ry Harris-Foulkes estimate = -310.78295676 Ry estimated scf accuracy < 0.00002750 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.59E-08, avg # of iterations = 3.8 total cpu time spent up to now is 71.3 secs total energy = -310.78295995 Ry Harris-Foulkes estimate = -310.78296503 Ry estimated scf accuracy < 0.00000991 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.10E-08, avg # of iterations = 3.0 total cpu time spent up to now is 74.8 secs total energy = -310.78296337 Ry Harris-Foulkes estimate = -310.78296404 Ry estimated scf accuracy < 0.00000206 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-09, avg # of iterations = 2.1 total cpu time spent up to now is 78.0 secs total energy = -310.78296387 Ry Harris-Foulkes estimate = -310.78296372 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.41E-11, avg # of iterations = 4.0 total cpu time spent up to now is 82.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7235 PWs) bands (ev): -72.5287 -72.5287 -72.5287 -72.5287 -39.4702 -39.4702 -39.4701 -39.4701 -39.1826 -39.1826 -39.1824 -39.1824 -39.1815 -39.1815 -39.1815 -39.1815 -7.4636 -7.4636 -6.8930 -6.8930 -0.5165 -0.5165 1.9031 1.9031 2.0594 2.0594 2.3896 2.3896 2.8883 2.8883 2.9179 2.9179 4.9769 4.9769 5.5183 5.5183 7.8653 7.8653 7.8791 7.8792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2058 ( 7174 PWs) bands (ev): -72.5287 -72.5287 -72.5287 -72.5287 -39.4701 -39.4701 -39.4700 -39.4700 -39.1825 -39.1825 -39.1823 -39.1823 -39.1815 -39.1815 -39.1815 -39.1815 -7.3374 -7.3374 -7.0544 -7.0544 0.0377 0.0377 1.3551 1.3551 2.0150 2.0150 2.3184 2.3184 2.5038 2.5038 2.7523 2.7523 5.7745 5.7745 5.9092 5.9092 7.9487 7.9487 7.9515 7.9515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 7187 PWs) bands (ev): -72.5287 -72.5287 -72.5287 -72.5287 -39.4702 -39.4702 -39.4701 -39.4701 -39.1826 -39.1826 -39.1824 -39.1823 -39.1815 -39.1815 -39.1815 -39.1815 -7.3548 -7.3547 -6.8356 -6.8353 -0.4019 -0.3204 1.2105 1.3342 1.5083 1.5566 2.0148 2.0390 2.3775 2.3927 2.7775 2.7818 5.8744 5.8925 6.2164 6.2688 7.5750 7.6070 8.1794 8.2105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2058 ( 7171 PWs) bands (ev): -72.5287 -72.5287 -72.5287 -72.5287 -39.4702 -39.4701 -39.4701 -39.4701 -39.1825 -39.1825 -39.1824 -39.1824 -39.1815 -39.1815 -39.1815 -39.1815 -7.2382 -7.2382 -6.9803 -6.9801 0.0257 0.1099 0.9540 1.0155 1.4568 1.6227 1.9776 2.0516 2.2052 2.2057 2.5084 2.5214 6.3329 6.3797 6.5458 6.6026 7.4099 7.4179 7.8305 7.8791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 7168 PWs) bands (ev): -72.5287 -72.5287 -72.5287 -72.5287 -39.4703 -39.4702 -39.4702 -39.4701 -39.1826 -39.1825 -39.1824 -39.1824 -39.1816 -39.1816 -39.1816 -39.1816 -7.0954 -7.0954 -6.7360 -6.7355 -0.2544 -0.0041 0.3153 0.3847 0.4936 0.7973 1.5945 1.6321 1.9646 2.0258 2.4528 2.4547 6.0126 6.0173 6.4741 6.4957 7.2333 7.2462 8.2521 8.2604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2058 ( 7166 PWs) bands (ev): -72.5287 -72.5287 -72.5287 -72.5287 -39.4702 -39.4702 -39.4701 -39.4701 -39.1826 -39.1825 -39.1824 -39.1824 -39.1816 -39.1816 -39.1816 -39.1816 -7.0104 -7.0104 -6.8310 -6.8307 -0.2509 -0.1651 0.1013 0.1208 1.0860 1.2529 1.7335 1.7340 1.9421 1.9479 2.2990 2.3007 5.8922 5.9041 6.3372 6.3554 7.1318 7.1398 7.7863 7.8585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7172 PWs) bands (ev): -72.5287 -72.5287 -72.5287 -72.5287 -39.4702 -39.4702 -39.4702 -39.4702 -39.1826 -39.1826 -39.1825 -39.1825 -39.1817 -39.1817 -39.1816 -39.1816 -6.9175 -6.9175 -6.7187 -6.7187 -0.3836 -0.3836 0.0367 0.0367 0.7465 0.7465 1.4958 1.4958 1.6297 1.6297 2.2835 2.2835 5.7858 5.7858 6.4518 6.4518 6.9024 6.9024 8.1204 8.1205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2058 ( 7158 PWs) bands (ev): -72.5287 -72.5287 -72.5287 -72.5287 -39.4702 -39.4702 -39.4702 -39.4702 -39.1825 -39.1825 -39.1825 -39.1825 -39.1816 -39.1816 -39.1816 -39.1816 -6.8671 -6.8671 -6.7675 -6.7675 -0.5051 -0.5051 -0.2959 -0.2959 1.2813 1.2813 1.6447 1.6447 1.8310 1.8310 2.1900 2.1900 5.6730 5.6730 5.9958 5.9958 7.1432 7.1432 7.2500 7.2500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 7153 PWs) bands (ev): -72.5287 -72.5287 -72.5287 -72.5287 -39.4703 -39.4702 -39.4701 -39.4701 -39.1826 -39.1825 -39.1824 -39.1823 -39.1816 -39.1816 -39.1815 -39.1815 -7.1685 -7.1684 -6.7567 -6.7563 -0.2312 -0.0047 0.5736 0.6690 0.7112 0.9050 1.5759 1.6077 1.9897 2.0223 2.4331 2.4553 6.6939 6.7764 6.9907 7.0114 7.3500 7.3618 7.4801 7.5413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2058 ( 7172 PWs) bands (ev): -72.5287 -72.5287 -72.5287 -72.5287 -39.4702 -39.4702 -39.4701 -39.4701 -39.1826 -39.1825 -39.1824 -39.1824 -39.1816 -39.1816 -39.1815 -39.1815 -7.0729 -7.0729 -6.8676 -6.8674 -0.0991 0.0175 0.3658 0.3904 1.1200 1.3164 1.6080 1.6345 1.8826 1.9106 2.2962 2.3102 6.5092 6.5201 6.9661 7.0305 7.5290 7.5295 7.5965 7.6120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 7183 PWs) bands (ev): -72.5287 -72.5287 -72.5287 -72.5287 -39.4703 -39.4702 -39.4702 -39.4702 -39.1826 -39.1825 -39.1825 -39.1824 -39.1817 -39.1817 -39.1816 -39.1816 -6.9246 -6.9244 -6.7139 -6.7135 -0.2443 -0.1291 0.1387 0.1794 0.5668 0.8752 1.0509 1.1865 1.5767 1.6367 1.9583 2.0019 6.5949 6.6291 6.7754 6.8609 7.2475 7.3263 8.2365 8.2432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2058 ( 7174 PWs) bands (ev): -72.5287 -72.5287 -72.5287 -72.5287 -39.4703 -39.4702 -39.4702 -39.4702 -39.1826 -39.1825 -39.1825 -39.1825 -39.1817 -39.1817 -39.1816 -39.1816 -6.8715 -6.8714 -6.7660 -6.7658 -0.3715 -0.3216 -0.1505 -0.1368 0.9439 1.0243 1.4434 1.4709 1.5927 1.6769 2.1463 2.1539 6.1945 6.2280 6.8137 6.8900 7.2164 7.2357 7.7316 7.8003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 7185 PWs) bands (ev): -72.5287 -72.5287 -72.5287 -72.5287 -39.4703 -39.4702 -39.4702 -39.4702 -39.1826 -39.1825 -39.1825 -39.1825 -39.1817 -39.1817 -39.1816 -39.1816 -6.7701 -6.7695 -6.7692 -6.7692 -0.1268 0.0394 0.2252 0.2252 0.3421 0.3421 1.1818 1.1960 1.1960 1.4385 1.5162 1.5162 6.2372 6.2372 7.8701 8.2266 8.2835 8.2835 8.7158 8.7159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2058 ( 7155 PWs) bands (ev): -72.5287 -72.5287 -72.5287 -72.5287 -39.4703 -39.4702 -39.4702 -39.4702 -39.1825 -39.1825 -39.1825 -39.1825 -39.1817 -39.1817 -39.1816 -39.1816 -6.7666 -6.7663 -6.7659 -6.7659 -0.3331 -0.2817 -0.0858 -0.0858 0.4922 0.4922 1.0797 1.0797 1.7813 1.8882 1.9675 1.9675 6.7465 6.8348 6.8348 6.8418 7.0197 7.0197 8.4605 8.4606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6619 ev ! total energy = -310.78296406 Ry Harris-Foulkes estimate = -310.78296390 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -250.50826196 Ry hartree contribution = 124.69315514 Ry xc contribution = -68.37721697 Ry ewald contribution = -116.59064027 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file MgTe.save init_run : 5.45s CPU 17.22s WALL ( 1 calls) electrons : 38.66s CPU 40.55s WALL ( 1 calls) Called by init_run: wfcinit : 1.00s CPU 2.54s WALL ( 1 calls) potinit : 0.58s CPU 1.61s WALL ( 1 calls) Called by electrons: c_bands : 30.34s CPU 30.64s WALL ( 10 calls) sum_band : 5.55s CPU 5.79s WALL ( 10 calls) v_of_rho : 0.39s CPU 1.17s WALL ( 10 calls) v_h : 0.02s CPU 0.06s WALL ( 10 calls) v_xc : 0.36s CPU 0.77s WALL ( 10 calls) newd : 2.16s CPU 2.40s WALL ( 10 calls) mix_rho : 0.53s CPU 1.17s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.12s WALL ( 294 calls) cegterg : 28.98s CPU 29.13s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.26s WALL ( 140 calls) addusdens : 0.92s CPU 0.92s WALL ( 10 calls) Called by *egterg: h_psi : 19.10s CPU 20.20s WALL ( 670 calls) s_psi : 1.15s CPU 1.20s WALL ( 670 calls) g_psi : 0.04s CPU 0.06s WALL ( 516 calls) cdiaghg : 4.88s CPU 4.83s WALL ( 642 calls) cegterg:over : 1.89s CPU 1.72s WALL ( 516 calls) cegterg:upda : 0.39s CPU 0.56s WALL ( 516 calls) cegterg:last : 0.17s CPU 0.23s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 16.58s CPU 16.92s WALL ( 670 calls) h_psi:vnl : 2.48s CPU 3.22s WALL ( 670 calls) add_vuspsi : 0.79s CPU 0.98s WALL ( 670 calls) General routines calbec : 2.29s CPU 2.71s WALL ( 810 calls) fft : 0.87s CPU 1.62s WALL ( 304 calls) ffts : 0.05s CPU 0.08s WALL ( 80 calls) fftw : 18.84s CPU 18.98s WALL ( 70564 calls) interpolate : 0.16s CPU 0.21s WALL ( 80 calls) Parallel routines fft_scatter : 12.26s CPU 12.27s WALL ( 70948 calls) PWSCF : 0m51.19s CPU 1m37.44s WALL This run was terminated on: 2:51:44 24Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=