Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:47:41 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 72 19 5288 5288 719 Max 73 73 21 5295 5295 724 Sum 5249 5249 1391 381061 381061 51855 bravais-lattice index = 14 lattice parameter (alat) = 14.6026 a.u. unit-cell volume = 3940.6175 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 14.602584 celldm(2)= 1.000000 celldm(3)= 1.312221 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.264360 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.264360 0.964424 0.000000 ) a(3) = ( 0.000000 0.000000 1.312221 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.274111 -0.000000 ) b(2) = ( 0.000000 1.036888 -0.000000 ) b(3) = ( 0.000000 0.000000 0.762067 ) 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.6561106 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6561106 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2540222), wk = 0.0740741 k( 3) = ( 0.0000000 0.3456294 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3456294 0.2540222), wk = 0.1481481 k( 5) = ( 0.3333333 0.0913705 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0913705 0.2540222), wk = 0.1481481 k( 7) = ( 0.3333333 0.4369999 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.4369999 0.2540222), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2542589 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2542589 0.2540222), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 381061 G-vectors FFT dimensions: ( 90, 90, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.36 Mb ( 1336, 116) NL pseudopotentials 5.99 Mb ( 668, 588) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5293) G-vector shells 0.02 Mb ( 2595) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.46 Mb ( 1336, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 2.08 Mb ( 588, 2, 116) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 95.84507, renormalised to 96.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 108.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 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 = 3.36E-04, avg # of iterations = 7.3 total cpu time spent up to now is 44.1 secs total energy = -443.70543561 Ry Harris-Foulkes estimate = -443.92127103 Ry estimated scf accuracy < 0.36133238 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 4.0 total cpu time spent up to now is 62.1 secs total energy = -443.75261080 Ry Harris-Foulkes estimate = -443.81823914 Ry estimated scf accuracy < 0.10325071 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 4.5 total cpu time spent up to now is 79.5 secs total energy = -443.77987458 Ry Harris-Foulkes estimate = -443.81002679 Ry estimated scf accuracy < 0.07112843 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-05, avg # of iterations = 2.1 total cpu time spent up to now is 94.4 secs total energy = -443.79380955 Ry Harris-Foulkes estimate = -443.79408004 Ry estimated scf accuracy < 0.00103286 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.08E-06, avg # of iterations = 8.7 total cpu time spent up to now is 120.2 secs total energy = -443.79424771 Ry Harris-Foulkes estimate = -443.79435630 Ry estimated scf accuracy < 0.00026198 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 3.0 total cpu time spent up to now is 136.2 secs total energy = -443.79431616 Ry Harris-Foulkes estimate = -443.79432303 Ry estimated scf accuracy < 0.00002469 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 3.0 total cpu time spent up to now is 153.4 secs total energy = -443.79432377 Ry Harris-Foulkes estimate = -443.79432393 Ry estimated scf accuracy < 0.00000121 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 4.0 total cpu time spent up to now is 176.2 secs total energy = -443.79432467 Ry Harris-Foulkes estimate = -443.79432466 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 3.1 total cpu time spent up to now is 194.0 secs total energy = -443.79432471 Ry Harris-Foulkes estimate = -443.79432471 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 210.9 secs total energy = -443.79432471 Ry Harris-Foulkes estimate = -443.79432472 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 2.0 total cpu time spent up to now is 225.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 47615 PWs) bands (ev): -15.4378 -15.4378 -15.4311 -15.4311 -15.2368 -15.2368 -15.2358 -15.2358 -7.4561 -7.4561 -6.8939 -6.8939 -6.5906 -6.5906 -6.5690 -6.5690 -6.3851 -6.3851 -5.2680 -5.2680 -5.1129 -5.1129 -4.7442 -4.7442 -4.4328 -4.4328 -4.3316 -4.3316 -4.2441 -4.2441 -4.0809 -4.0809 -3.9603 -3.9603 -3.6337 -3.6337 -2.8910 -2.8910 -2.8551 -2.8551 -2.7909 -2.7909 -2.7198 -2.7198 -2.6642 -2.6642 -2.5928 -2.5928 -2.5261 -2.5261 -2.5082 -2.5082 0.6695 0.6695 0.7981 0.7981 0.8615 0.8615 1.1030 1.1030 1.1332 1.1332 1.4403 1.4403 2.1376 2.1376 2.4309 2.4309 2.4608 2.4608 2.8739 2.8739 2.8906 2.8906 3.0390 3.0390 3.2016 3.2016 3.4819 3.4819 3.5571 3.5571 3.7733 3.7733 4.0181 4.0181 4.0386 4.0386 4.1458 4.1458 4.2396 4.2396 4.7928 4.7928 5.1486 5.1486 5.4389 5.4389 5.9703 5.9703 6.4800 6.4800 6.5810 6.5810 6.8029 6.8029 7.1781 7.1781 7.5084 7.5084 7.5753 7.5753 7.6927 7.6927 8.0923 8.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2540 ( 47618 PWs) bands (ev): -15.4361 -15.4361 -15.4328 -15.4328 -15.2365 -15.2365 -15.2360 -15.2360 -7.3800 -7.3800 -7.1547 -7.1547 -6.5439 -6.5439 -6.4422 -6.4422 -6.1760 -6.1760 -5.6084 -5.6084 -5.0306 -5.0306 -4.8508 -4.8508 -4.3666 -4.3666 -4.3354 -4.3354 -4.1422 -4.1422 -4.0635 -4.0635 -3.9000 -3.9000 -3.7089 -3.7089 -2.8517 -2.8517 -2.8210 -2.8210 -2.7942 -2.7942 -2.7512 -2.7512 -2.6219 -2.6219 -2.5819 -2.5819 -2.5551 -2.5551 -2.5341 -2.5341 0.7133 0.7133 0.7639 0.7639 0.8508 0.8508 0.9515 0.9515 1.0792 1.0792 1.2105 1.2105 2.3625 2.3625 2.5260 2.5260 2.6024 2.6024 2.8391 2.8391 3.0421 3.0421 3.1038 3.1038 3.1690 3.1690 3.3828 3.3828 3.5803 3.5803 3.6451 3.6451 4.0610 4.0610 4.1681 4.1681 4.2757 4.2757 4.4186 4.4186 4.6855 4.6855 4.9311 4.9311 5.5868 5.5868 5.8545 5.8545 6.2832 6.2832 6.3307 6.3307 6.7936 6.7936 6.9923 6.9923 7.3906 7.3906 7.5529 7.5529 7.9619 7.9619 8.4960 8.4960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3456-0.0000 ( 47629 PWs) bands (ev): -15.4370 -15.4370 -15.4306 -15.4306 -15.2372 -15.2372 -15.2365 -15.2365 -7.4248 -7.4248 -6.7870 -6.7870 -6.7141 -6.7141 -6.5746 -6.5746 -6.5164 -6.5164 -5.2685 -5.2685 -4.9132 -4.9132 -4.7422 -4.7422 -4.4918 -4.4918 -4.2712 -4.2712 -4.2056 -4.2056 -4.0819 -4.0819 -3.9727 -3.9727 -3.7315 -3.7315 -2.8752 -2.8752 -2.8490 -2.8490 -2.7725 -2.7725 -2.7618 -2.7618 -2.6305 -2.6305 -2.5828 -2.5828 -2.5522 -2.5522 -2.5315 -2.5315 0.7441 0.7441 0.7718 0.7718 0.8614 0.8614 1.1915 1.1915 1.2381 1.2381 1.5642 1.5642 2.0341 2.0341 2.1409 2.1409 2.5355 2.5355 2.6674 2.6674 3.0030 3.0030 3.1905 3.1905 3.2612 3.2612 3.4332 3.4332 3.5382 3.5382 3.6201 3.6201 3.8957 3.8957 4.1184 4.1184 4.1649 4.1649 4.2915 4.2915 4.5348 4.5348 4.6370 4.6370 5.9548 5.9548 6.3283 6.3283 6.4895 6.4895 6.6997 6.6997 6.8425 6.8425 6.9427 6.9427 7.2931 7.2931 7.4284 7.4284 8.0808 8.0808 8.6081 8.6081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3456 0.2540 ( 47603 PWs) bands (ev): -15.4354 -15.4354 -15.4322 -15.4322 -15.2370 -15.2370 -15.2367 -15.2367 -7.3422 -7.3422 -7.0999 -7.0999 -6.6509 -6.6509 -6.5829 -6.5829 -6.1516 -6.1516 -5.6117 -5.6117 -4.8497 -4.8497 -4.6937 -4.6937 -4.4027 -4.4027 -4.2782 -4.2782 -4.1804 -4.1804 -4.0909 -4.0909 -3.9469 -3.9469 -3.8160 -3.8160 -2.8630 -2.8630 -2.8305 -2.8305 -2.7964 -2.7964 -2.7895 -2.7895 -2.6335 -2.6335 -2.6143 -2.6143 -2.5289 -2.5289 -2.5116 -2.5116 0.7619 0.7619 0.8510 0.8510 0.9597 0.9597 1.1685 1.1685 1.2422 1.2422 1.4287 1.4287 2.0121 2.0121 2.1271 2.1271 2.5255 2.5255 2.7725 2.7725 2.9501 2.9501 3.0076 3.0076 3.1929 3.1929 3.4810 3.4810 3.5730 3.5730 3.7052 3.7052 3.8657 3.8657 4.0063 4.0063 4.1499 4.1499 4.3214 4.3214 4.5948 4.5948 4.6718 4.6718 6.1272 6.1272 6.2786 6.2786 6.5411 6.5411 6.6609 6.6609 6.8661 6.8661 7.0135 7.0135 7.3366 7.3366 7.4186 7.4186 8.3824 8.3824 8.7278 8.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0914-0.0000 ( 47629 PWs) bands (ev): -15.4370 -15.4370 -15.4306 -15.4306 -15.2372 -15.2372 -15.2365 -15.2365 -7.4248 -7.4248 -6.7870 -6.7870 -6.7141 -6.7141 -6.5746 -6.5746 -6.5164 -6.5164 -5.2685 -5.2685 -4.9132 -4.9132 -4.7422 -4.7422 -4.4918 -4.4918 -4.2712 -4.2712 -4.2056 -4.2056 -4.0819 -4.0819 -3.9727 -3.9727 -3.7315 -3.7315 -2.8752 -2.8752 -2.8490 -2.8490 -2.7725 -2.7725 -2.7618 -2.7618 -2.6305 -2.6305 -2.5828 -2.5828 -2.5522 -2.5522 -2.5315 -2.5315 0.7441 0.7441 0.7718 0.7718 0.8614 0.8614 1.1915 1.1915 1.2381 1.2381 1.5642 1.5642 2.0341 2.0341 2.1409 2.1409 2.5355 2.5355 2.6674 2.6674 3.0030 3.0030 3.1905 3.1905 3.2612 3.2612 3.4332 3.4332 3.5382 3.5382 3.6201 3.6201 3.8957 3.8957 4.1184 4.1184 4.1649 4.1649 4.2915 4.2915 4.5348 4.5348 4.6370 4.6370 5.9548 5.9548 6.3283 6.3283 6.4895 6.4895 6.6997 6.6997 6.8425 6.8425 6.9427 6.9427 7.2931 7.2931 7.4284 7.4284 8.0808 8.0808 8.6081 8.6081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0914 0.2540 ( 47603 PWs) bands (ev): -15.4354 -15.4354 -15.4322 -15.4322 -15.2370 -15.2370 -15.2367 -15.2367 -7.3422 -7.3422 -7.0999 -7.0999 -6.6509 -6.6509 -6.5829 -6.5829 -6.1516 -6.1516 -5.6117 -5.6117 -4.8497 -4.8497 -4.6937 -4.6937 -4.4027 -4.4027 -4.2782 -4.2782 -4.1804 -4.1804 -4.0909 -4.0909 -3.9469 -3.9469 -3.8160 -3.8160 -2.8630 -2.8630 -2.8305 -2.8305 -2.7964 -2.7964 -2.7895 -2.7895 -2.6335 -2.6335 -2.6143 -2.6143 -2.5289 -2.5289 -2.5116 -2.5116 0.7619 0.7619 0.8510 0.8510 0.9596 0.9596 1.1685 1.1685 1.2422 1.2422 1.4287 1.4287 2.0121 2.0121 2.1271 2.1271 2.5255 2.5255 2.7725 2.7725 2.9501 2.9501 3.0076 3.0076 3.1929 3.1929 3.4810 3.4810 3.5730 3.5730 3.7052 3.7052 3.8657 3.8657 4.0063 4.0063 4.1499 4.1499 4.3214 4.3214 4.5948 4.5948 4.6718 4.6718 6.1272 6.1272 6.2786 6.2786 6.5411 6.5411 6.6609 6.6609 6.8661 6.8661 7.0135 7.0135 7.3366 7.3366 7.4186 7.4186 8.3824 8.3824 8.7278 8.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4370-0.0000 ( 47595 PWs) bands (ev): -15.4364 -15.4364 -15.4301 -15.4301 -15.2375 -15.2375 -15.2370 -15.2370 -7.3860 -7.3860 -6.7619 -6.7619 -6.7198 -6.7198 -6.6664 -6.6664 -6.5522 -6.5522 -5.2100 -5.2100 -5.0563 -5.0563 -4.7406 -4.7406 -4.2452 -4.2452 -4.2091 -4.2091 -4.1439 -4.1439 -4.1014 -4.1014 -4.0071 -4.0071 -3.8259 -3.8259 -2.8963 -2.8963 -2.8263 -2.8263 -2.7817 -2.7817 -2.7551 -2.7551 -2.6252 -2.6252 -2.6070 -2.6070 -2.5963 -2.5963 -2.5215 -2.5215 0.6635 0.6635 0.7500 0.7500 1.0229 1.0229 1.0957 1.0957 1.1924 1.1924 1.5011 1.5011 2.0023 2.0023 2.3004 2.3004 2.5133 2.5133 2.6662 2.6662 3.0409 3.0409 3.1008 3.1008 3.3356 3.3356 3.4581 3.4581 3.5635 3.5635 3.5984 3.5984 3.8347 3.8347 4.2475 4.2475 4.3496 4.3496 4.5143 4.5143 4.6956 4.6956 4.8513 4.8513 5.6966 5.6966 5.7631 5.7631 6.3355 6.3355 6.5039 6.5039 6.6591 6.6591 6.9103 6.9103 6.9669 6.9669 7.6918 7.6918 8.2016 8.2016 8.5650 8.5651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4370 0.2540 ( 47627 PWs) bands (ev): -15.4348 -15.4348 -15.4317 -15.4317 -15.2374 -15.2374 -15.2372 -15.2372 -7.3027 -7.3027 -7.0582 -7.0582 -6.7301 -6.7301 -6.6621 -6.6621 -6.1533 -6.1533 -5.6285 -5.6285 -4.7735 -4.7735 -4.6967 -4.6967 -4.2701 -4.2701 -4.2041 -4.2041 -4.1785 -4.1785 -4.1254 -4.1254 -3.9734 -3.9734 -3.8828 -3.8828 -2.8681 -2.8681 -2.8163 -2.8163 -2.7959 -2.7959 -2.7858 -2.7858 -2.6386 -2.6386 -2.6239 -2.6239 -2.5644 -2.5644 -2.5243 -2.5243 0.7459 0.7459 0.8355 0.8355 0.9942 0.9942 1.1331 1.1331 1.1897 1.1897 1.3717 1.3717 2.0900 2.0900 2.2570 2.2570 2.5068 2.5068 2.6798 2.6798 2.8694 2.8694 3.0115 3.0115 3.2170 3.2170 3.5833 3.5833 3.6736 3.6736 3.7938 3.7938 3.8971 3.8971 4.0669 4.0669 4.2121 4.2121 4.4746 4.4746 4.6856 4.6856 4.8503 4.8503 5.6732 5.6732 5.7523 5.7523 6.5452 6.5452 6.5798 6.5798 6.7618 6.7618 6.9478 6.9478 7.1109 7.1109 7.4099 7.4099 8.5617 8.5617 8.5885 8.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2543 0.0000 ( 47557 PWs) bands (ev): -15.4365 -15.4365 -15.4302 -15.4302 -15.2377 -15.2377 -15.2366 -15.2366 -7.3699 -7.3699 -6.8019 -6.8019 -6.7057 -6.7057 -6.6596 -6.6596 -6.5815 -6.5815 -5.1903 -5.1903 -4.9580 -4.9580 -4.6193 -4.6193 -4.3024 -4.3024 -4.2749 -4.2749 -4.2428 -4.2428 -4.0934 -4.0934 -3.9505 -3.9505 -3.9216 -3.9216 -2.9484 -2.9484 -2.8599 -2.8599 -2.7792 -2.7792 -2.7686 -2.7686 -2.6215 -2.6215 -2.5789 -2.5789 -2.5667 -2.5667 -2.4971 -2.4971 0.7598 0.7598 0.8361 0.8361 1.1875 1.1875 1.2536 1.2536 1.3455 1.3455 1.4908 1.4908 1.8760 1.8760 2.1702 2.1702 2.2593 2.2593 2.3584 2.3584 3.0071 3.0071 3.0589 3.0589 3.3828 3.3828 3.4900 3.4900 3.5416 3.5416 3.6323 3.6323 3.9322 3.9322 4.1521 4.1521 4.2396 4.2396 4.2769 4.2769 4.6345 4.6345 4.8010 4.8010 6.1109 6.1109 6.4273 6.4273 6.4420 6.4420 6.6289 6.6289 6.7695 6.7695 6.9748 6.9748 7.1628 7.1628 7.6305 7.6305 7.8608 7.8608 8.6164 8.6165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2543 0.2540 ( 47641 PWs) bands (ev): -15.4350 -15.4350 -15.4318 -15.4318 -15.2374 -15.2374 -15.2369 -15.2369 -7.2937 -7.2937 -7.0635 -7.0635 -6.7520 -6.7520 -6.6426 -6.6426 -6.1798 -6.1798 -5.6211 -5.6211 -4.6448 -4.6448 -4.5323 -4.5323 -4.3972 -4.3972 -4.3487 -4.3487 -4.2058 -4.2058 -4.1323 -4.1323 -3.9567 -3.9567 -3.9275 -3.9275 -2.8881 -2.8881 -2.8357 -2.8357 -2.8029 -2.8029 -2.7845 -2.7845 -2.5992 -2.5992 -2.5801 -2.5801 -2.5606 -2.5606 -2.5179 -2.5179 0.7688 0.7688 0.8491 0.8491 0.9494 0.9494 1.0794 1.0794 1.5271 1.5271 1.5630 1.5630 1.7139 1.7139 1.9153 1.9153 2.5346 2.5346 2.8619 2.8619 2.9366 2.9366 3.1628 3.1628 3.2527 3.2527 3.5446 3.5446 3.6335 3.6335 3.7514 3.7514 3.8527 3.8527 4.1262 4.1262 4.2082 4.2082 4.3439 4.3439 4.5754 4.5754 4.6232 4.6232 6.0662 6.0662 6.2138 6.2138 6.4878 6.4878 6.5858 6.5858 6.7261 6.7261 6.8379 6.8379 7.1571 7.1571 7.4208 7.4208 8.1252 8.1252 8.5274 8.5275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2937 ev ! total energy = -443.79432472 Ry Harris-Foulkes estimate = -443.79432472 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 1.12758739 Ry hartree contribution = 36.42495417 Ry xc contribution = -191.10649599 Ry ewald contribution = -290.24037025 Ry smearing contrib. (-TS) = -0.00000004 Ry convergence has been achieved in 11 iterations Writing output data file Cs2Te5.save init_run : 5.27s CPU 5.53s WALL ( 1 calls) electrons : 213.90s CPU 218.53s WALL ( 1 calls) Called by init_run: wfcinit : 4.35s CPU 4.53s WALL ( 1 calls) potinit : 0.08s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 183.36s CPU 186.62s WALL ( 12 calls) sum_band : 24.66s CPU 25.39s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.17s CPU 0.17s WALL ( 12 calls) newd : 5.98s CPU 6.61s WALL ( 12 calls) mix_rho : 0.14s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.08s CPU 1.08s WALL ( 250 calls) cegterg : 164.54s CPU 167.68s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.50s WALL ( 120 calls) addusdens : 0.84s CPU 1.36s WALL ( 12 calls) Called by *egterg: h_psi : 117.17s CPU 118.03s WALL ( 636 calls) s_psi : 9.81s CPU 9.87s WALL ( 636 calls) g_psi : 0.22s CPU 0.22s WALL ( 506 calls) cdiaghg : 20.22s CPU 20.26s WALL ( 616 calls) cegterg:over : 8.23s CPU 8.20s WALL ( 506 calls) cegterg:upda : 7.06s CPU 7.10s WALL ( 506 calls) cegterg:last : 2.29s CPU 2.32s WALL ( 120 calls) cdiaghg:chol : 0.82s CPU 0.85s WALL ( 616 calls) cdiaghg:inve : 0.62s CPU 0.67s WALL ( 616 calls) cdiaghg:para : 1.41s CPU 1.37s WALL ( 1232 calls) Called by h_psi: h_psi:vloc : 91.89s CPU 92.70s WALL ( 636 calls) h_psi:vnl : 24.78s CPU 24.80s WALL ( 636 calls) add_vuspsi : 13.10s CPU 13.12s WALL ( 636 calls) General routines calbec : 15.65s CPU 15.67s WALL ( 756 calls) fft : 0.36s CPU 0.38s WALL ( 230 calls) fftw : 104.32s CPU 105.25s WALL ( 185136 calls) Parallel routines fft_scatter : 51.22s CPU 51.71s WALL ( 185366 calls) PWSCF : 3m49.75s CPU 3m56.78s WALL This run was terminated on: 14:51:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=