Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:10:48 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 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 78 78 20 4016 4016 548 Max 79 79 21 4023 4023 553 Sum 5661 5661 1511 289437 289437 39705 bravais-lattice index = 14 lattice parameter (alat) = 15.2778 a.u. unit-cell volume = 2994.8209 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 15.277825 celldm(2)= 1.000000 celldm(3)= 0.882781 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.308160 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.308160 0.951335 0.000000 ) a(3) = ( 0.000000 0.000000 0.882781 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.323924 -0.000000 ) b(2) = ( 0.000000 1.051155 -0.000000 ) b(3) = ( 0.000000 0.000000 1.132784 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 PseudoPot. # 3 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 Zr 4.00 91.22400 Zr( 1.00) Se 6.00 78.96000 Se( 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 ) ( 0.4413905 ) 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 ) ( 0.4413905 ) 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 0.3775946), wk = 0.0740741 k( 3) = ( 0.0000000 0.3503850 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3503850 0.3775946), wk = 0.1481481 k( 5) = ( 0.3333333 0.1079746 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.1079746 0.3775946), wk = 0.1481481 k( 7) = ( 0.3333333 0.4583596 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.4583596 0.3775946), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2424103 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2424103 0.3775946), 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: 289437 G-vectors FFT dimensions: ( 90, 90, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 1004, 96) NL pseudopotentials 2.79 Mb ( 502, 364) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4023) G-vector shells 0.02 Mb ( 1987) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.88 Mb ( 1004, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.07 Mb ( 364, 2, 96) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 79.84247, renormalised to 80.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 123.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.4 secs total energy = -303.13041156 Ry Harris-Foulkes estimate = -303.69957753 Ry estimated scf accuracy < 0.81336958 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 total cpu time spent up to now is 28.0 secs total energy = -303.29252584 Ry Harris-Foulkes estimate = -303.57547513 Ry estimated scf accuracy < 0.51756993 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-04, avg # of iterations = 3.7 total cpu time spent up to now is 40.2 secs total energy = -303.39706445 Ry Harris-Foulkes estimate = -303.52796024 Ry estimated scf accuracy < 0.38468264 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 3.1 total cpu time spent up to now is 51.1 secs total energy = -303.45531127 Ry Harris-Foulkes estimate = -303.45802106 Ry estimated scf accuracy < 0.00685580 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-06, avg # of iterations = 6.0 total cpu time spent up to now is 65.7 secs total energy = -303.45878097 Ry Harris-Foulkes estimate = -303.45928523 Ry estimated scf accuracy < 0.00124129 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 3.0 total cpu time spent up to now is 76.5 secs total energy = -303.45901412 Ry Harris-Foulkes estimate = -303.45913584 Ry estimated scf accuracy < 0.00028538 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-07, avg # of iterations = 2.9 total cpu time spent up to now is 86.8 secs total energy = -303.45908514 Ry Harris-Foulkes estimate = -303.45909052 Ry estimated scf accuracy < 0.00002614 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-08, avg # of iterations = 3.2 total cpu time spent up to now is 98.3 secs total energy = -303.45909258 Ry Harris-Foulkes estimate = -303.45909336 Ry estimated scf accuracy < 0.00000211 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 3.9 total cpu time spent up to now is 111.4 secs total energy = -303.45909356 Ry Harris-Foulkes estimate = -303.45909365 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-10, avg # of iterations = 3.1 total cpu time spent up to now is 123.3 secs total energy = -303.45909366 Ry Harris-Foulkes estimate = -303.45909368 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-11, avg # of iterations = 3.2 total cpu time spent up to now is 135.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 36081 PWs) bands (ev): -15.5438 -15.5438 -15.4959 -15.4959 -15.4635 -15.4635 -15.4582 -15.4582 -7.6658 -7.6658 -7.2595 -7.2595 -6.9884 -6.9884 -6.9158 -6.9158 -6.7060 -6.7060 -6.6576 -6.6576 -4.3910 -4.3910 -4.3460 -4.3460 -4.2780 -4.2780 -4.1428 -4.1428 -3.0958 -3.0958 -3.0325 -3.0325 -2.9609 -2.9609 -2.8671 -2.8671 -2.7789 -2.7789 -2.7644 -2.7644 -2.7442 -2.7442 -2.6011 -2.6011 0.8623 0.8623 1.3558 1.3558 1.7849 1.7849 2.1917 2.1917 2.2984 2.2984 2.3970 2.3970 2.4984 2.4984 2.5335 2.5335 2.7078 2.7078 2.8535 2.8535 2.8957 2.8957 3.1262 3.1262 3.1773 3.1773 3.4153 3.4153 3.9232 3.9232 4.1018 4.1018 4.2956 4.2956 4.4495 4.4495 5.8736 5.8736 6.8601 6.8601 6.9257 6.9257 7.0700 7.0700 7.1421 7.1421 7.3430 7.3430 7.4276 7.4276 7.7869 7.7869 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 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 0.3776 ( 36236 PWs) bands (ev): -15.5317 -15.5317 -15.5078 -15.5078 -15.4621 -15.4621 -15.4594 -15.4594 -7.5196 -7.5196 -7.1899 -7.1899 -7.1797 -7.1797 -7.0097 -7.0097 -6.6936 -6.6936 -6.6639 -6.6639 -4.3880 -4.3880 -4.3644 -4.3644 -4.2373 -4.2373 -4.1703 -4.1703 -3.1182 -3.1182 -3.0960 -3.0960 -2.8910 -2.8910 -2.8002 -2.8002 -2.7799 -2.7799 -2.7743 -2.7743 -2.6881 -2.6881 -2.6222 -2.6222 1.4040 1.4040 1.4976 1.4976 1.7234 1.7234 1.9770 1.9770 2.1734 2.1734 2.4892 2.4892 2.5786 2.5786 2.6138 2.6138 2.6856 2.6856 2.8280 2.8280 3.0764 3.0764 3.1601 3.1601 3.2694 3.2694 3.3581 3.3581 3.5594 3.5594 3.8169 3.8169 3.8544 3.8544 3.9079 3.9079 6.6016 6.6016 6.9518 6.9518 7.0725 7.0725 7.1376 7.1376 7.3354 7.3354 7.3830 7.3830 7.5857 7.5857 7.7032 7.7032 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 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 0.3504-0.0000 ( 36176 PWs) bands (ev): -15.5345 -15.5345 -15.5053 -15.5053 -15.4686 -15.4686 -15.4528 -15.4528 -7.6968 -7.6968 -7.2322 -7.2322 -6.9743 -6.9743 -6.9300 -6.9300 -6.7203 -6.7203 -6.6384 -6.6384 -4.4086 -4.4086 -4.3321 -4.3321 -4.2559 -4.2559 -4.1531 -4.1531 -3.1025 -3.1025 -3.0066 -3.0066 -2.9722 -2.9722 -2.9165 -2.9165 -2.7697 -2.7697 -2.7284 -2.7284 -2.6814 -2.6814 -2.6472 -2.6472 0.8895 0.8895 1.3270 1.3270 1.7078 1.7078 2.1734 2.1734 2.2128 2.2128 2.3678 2.3678 2.4632 2.4632 2.5193 2.5193 2.7434 2.7434 2.8469 2.8469 2.9203 2.9203 3.1089 3.1089 3.3190 3.3190 3.5186 3.5186 3.8559 3.8559 4.0099 4.0099 4.2945 4.2945 4.4154 4.4154 5.8765 5.8765 6.8040 6.8040 6.9552 6.9552 7.1183 7.1183 7.3090 7.3090 7.3538 7.3538 7.6714 7.6714 7.7669 7.7669 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 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 0.3504 0.3776 ( 36198 PWs) bands (ev): -15.5256 -15.5256 -15.5103 -15.5103 -15.4668 -15.4668 -15.4583 -15.4583 -7.5423 -7.5423 -7.1896 -7.1896 -7.1627 -7.1627 -7.0136 -7.0136 -6.6948 -6.6948 -6.6580 -6.6580 -4.3873 -4.3873 -4.3324 -4.3324 -4.2435 -4.2435 -4.1802 -4.1802 -3.0999 -3.0999 -3.0347 -3.0347 -2.9082 -2.9082 -2.8574 -2.8574 -2.7835 -2.7835 -2.7383 -2.7383 -2.6950 -2.6950 -2.6542 -2.6542 1.4460 1.4460 1.5256 1.5256 1.7881 1.7881 1.9436 1.9436 2.1435 2.1435 2.4000 2.4000 2.4636 2.4636 2.5280 2.5280 2.7457 2.7457 2.8651 2.8651 3.0377 3.0377 3.1907 3.1907 3.2568 3.2568 3.3830 3.3830 3.5976 3.5976 3.7035 3.7035 3.8939 3.8939 4.0036 4.0036 6.5964 6.5964 6.9326 6.9326 7.0710 7.0710 7.1625 7.1625 7.2000 7.2000 7.3654 7.3654 7.4209 7.4209 7.6779 7.6779 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 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 0.1080-0.0000 ( 36176 PWs) bands (ev): -15.5345 -15.5345 -15.5053 -15.5053 -15.4686 -15.4686 -15.4528 -15.4528 -7.6968 -7.6968 -7.2322 -7.2322 -6.9743 -6.9743 -6.9300 -6.9300 -6.7203 -6.7203 -6.6384 -6.6384 -4.4086 -4.4086 -4.3321 -4.3321 -4.2559 -4.2559 -4.1531 -4.1531 -3.1025 -3.1025 -3.0066 -3.0066 -2.9722 -2.9722 -2.9165 -2.9165 -2.7697 -2.7697 -2.7284 -2.7284 -2.6814 -2.6814 -2.6472 -2.6472 0.8895 0.8895 1.3270 1.3270 1.7078 1.7078 2.1734 2.1734 2.2128 2.2128 2.3678 2.3678 2.4632 2.4632 2.5193 2.5193 2.7434 2.7434 2.8469 2.8469 2.9203 2.9203 3.1089 3.1089 3.3190 3.3190 3.5186 3.5186 3.8559 3.8559 4.0099 4.0099 4.2945 4.2945 4.4154 4.4154 5.8765 5.8765 6.8040 6.8040 6.9552 6.9552 7.1183 7.1183 7.3090 7.3090 7.3538 7.3538 7.6714 7.6714 7.7669 7.7669 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 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 0.1080 0.3776 ( 36198 PWs) bands (ev): -15.5256 -15.5256 -15.5103 -15.5103 -15.4668 -15.4668 -15.4583 -15.4583 -7.5423 -7.5423 -7.1896 -7.1896 -7.1627 -7.1627 -7.0136 -7.0136 -6.6948 -6.6948 -6.6580 -6.6580 -4.3873 -4.3873 -4.3324 -4.3324 -4.2435 -4.2435 -4.1802 -4.1802 -3.0999 -3.0999 -3.0347 -3.0347 -2.9082 -2.9082 -2.8574 -2.8574 -2.7835 -2.7835 -2.7383 -2.7383 -2.6950 -2.6950 -2.6542 -2.6542 1.4460 1.4460 1.5256 1.5256 1.7881 1.7881 1.9436 1.9436 2.1435 2.1435 2.4000 2.4000 2.4636 2.4636 2.5280 2.5280 2.7457 2.7457 2.8651 2.8651 3.0377 3.0377 3.1907 3.1907 3.2568 3.2568 3.3830 3.3830 3.5976 3.5976 3.7035 3.7035 3.8939 3.8939 4.0036 4.0036 6.5964 6.5964 6.9326 6.9326 7.0710 7.0710 7.1625 7.1625 7.2000 7.2000 7.3654 7.3654 7.4209 7.4209 7.6779 7.6779 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 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 0.4584-0.0000 ( 36196 PWs) bands (ev): -15.5269 -15.5269 -15.5035 -15.5035 -15.4854 -15.4854 -15.4454 -15.4454 -7.7246 -7.7246 -7.2011 -7.2011 -6.9561 -6.9561 -6.9482 -6.9482 -6.7221 -6.7221 -6.6406 -6.6406 -4.4126 -4.4126 -4.3008 -4.3008 -4.2632 -4.2632 -4.1701 -4.1701 -3.1111 -3.1111 -3.0001 -3.0001 -2.9352 -2.9352 -2.8883 -2.8883 -2.7860 -2.7860 -2.7702 -2.7702 -2.6757 -2.6757 -2.6341 -2.6341 0.9053 0.9053 1.2767 1.2767 1.6197 1.6197 2.1483 2.1483 2.2030 2.2030 2.3309 2.3309 2.4964 2.4964 2.6063 2.6063 2.7493 2.7493 2.8518 2.8518 2.9030 2.9030 3.0565 3.0565 3.3553 3.3553 3.6201 3.6201 3.8103 3.8103 3.9728 3.9728 4.2992 4.2992 4.4439 4.4439 5.8219 5.8219 6.7131 6.7131 6.9161 6.9161 7.0817 7.0817 7.3858 7.3858 7.4726 7.4726 7.6524 7.6524 7.8155 7.8155 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 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 0.4584 0.3776 ( 36176 PWs) bands (ev): -15.5209 -15.5209 -15.5092 -15.5092 -15.4754 -15.4754 -15.4554 -15.4554 -7.5613 -7.5613 -7.1866 -7.1866 -7.1416 -7.1416 -7.0155 -7.0155 -6.6991 -6.6991 -6.6643 -6.6643 -4.3797 -4.3797 -4.3048 -4.3048 -4.2561 -4.2561 -4.1931 -4.1931 -3.0760 -3.0760 -2.9938 -2.9938 -2.9175 -2.9175 -2.8546 -2.8546 -2.8112 -2.8112 -2.7679 -2.7679 -2.6787 -2.6787 -2.6520 -2.6520 1.4533 1.4533 1.5105 1.5105 1.8215 1.8215 1.9448 1.9448 2.1758 2.1758 2.2913 2.2913 2.4541 2.4541 2.5508 2.5508 2.7538 2.7538 2.8287 2.8287 3.0341 3.0341 3.1669 3.1669 3.2463 3.2463 3.4222 3.4222 3.5719 3.5719 3.7278 3.7278 3.8632 3.8632 3.9671 3.9671 6.5435 6.5435 6.8455 6.8455 7.0681 7.0681 7.1515 7.1515 7.1976 7.1976 7.2708 7.2708 7.4493 7.4493 7.7811 7.7811 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 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 = 0.3333-0.2424 0.0000 ( 36185 PWs) bands (ev): -15.5245 -15.5245 -15.5115 -15.5115 -15.4777 -15.4777 -15.4475 -15.4475 -7.7207 -7.7207 -7.2008 -7.2008 -6.9711 -6.9711 -6.9331 -6.9331 -6.7103 -6.7103 -6.6606 -6.6606 -4.3911 -4.3911 -4.3141 -4.3141 -4.2385 -4.2385 -4.1991 -4.1991 -3.0840 -3.0840 -2.9705 -2.9705 -2.9206 -2.9206 -2.9039 -2.9039 -2.8236 -2.8236 -2.7553 -2.7553 -2.7023 -2.7023 -2.6583 -2.6583 0.9437 0.9437 1.2683 1.2683 1.6218 1.6218 2.1731 2.1731 2.2712 2.2712 2.3298 2.3298 2.5907 2.5907 2.6446 2.6446 2.7146 2.7146 2.8390 2.8390 2.8847 2.8847 2.9596 2.9596 3.1811 3.1811 3.6783 3.6783 3.7528 3.7528 4.0422 4.0422 4.2960 4.2960 4.4925 4.4925 5.8330 5.8330 6.8117 6.8117 6.9271 6.9271 7.0404 7.0404 7.1078 7.1078 7.5241 7.5241 7.6927 7.6927 8.0609 8.0609 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 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 = 0.3333-0.2424 0.3776 ( 36162 PWs) bands (ev): -15.5190 -15.5190 -15.5128 -15.5128 -15.4723 -15.4723 -15.4569 -15.4569 -7.5561 -7.5561 -7.1804 -7.1804 -7.1418 -7.1418 -7.0160 -7.0160 -6.7030 -6.7030 -6.6752 -6.6752 -4.3774 -4.3774 -4.3169 -4.3169 -4.2385 -4.2385 -4.2011 -4.2011 -3.0912 -3.0912 -2.9991 -2.9991 -2.9121 -2.9121 -2.8583 -2.8583 -2.7912 -2.7912 -2.7428 -2.7428 -2.6817 -2.6817 -2.6662 -2.6662 1.4488 1.4488 1.5389 1.5389 1.7818 1.7818 1.9359 1.9359 2.1574 2.1574 2.3682 2.3682 2.4631 2.4631 2.6308 2.6308 2.6936 2.6936 2.8173 2.8173 3.0600 3.0600 3.1647 3.1647 3.2422 3.2422 3.3815 3.3815 3.5815 3.5815 3.7107 3.7107 3.7947 3.7947 3.9232 3.9232 6.5789 6.5789 6.9257 6.9257 6.9859 6.9859 7.1391 7.1391 7.2440 7.2440 7.4245 7.4245 7.4583 7.4583 7.8227 7.8227 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 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 5.1307 ev ! total energy = -303.45909368 Ry Harris-Foulkes estimate = -303.45909368 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -19.49325355 Ry hartree contribution = 39.93630212 Ry xc contribution = -77.10827791 Ry ewald contribution = -246.79386433 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cs2ZrSe3.save init_run : 4.48s CPU 4.59s WALL ( 1 calls) electrons : 127.79s CPU 129.68s WALL ( 1 calls) Called by init_run: wfcinit : 3.64s CPU 3.69s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 109.07s CPU 110.81s WALL ( 11 calls) sum_band : 14.30s CPU 14.42s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.15s CPU 0.16s WALL ( 12 calls) newd : 4.43s CPU 4.44s WALL ( 12 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.45s WALL ( 230 calls) cegterg : 100.16s CPU 101.85s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.14s WALL ( 110 calls) addusdens : 0.13s CPU 0.15s WALL ( 11 calls) Called by *egterg: h_psi : 77.94s CPU 78.62s WALL ( 501 calls) s_psi : 3.08s CPU 3.13s WALL ( 501 calls) g_psi : 0.16s CPU 0.12s WALL ( 381 calls) cdiaghg : 10.90s CPU 10.94s WALL ( 491 calls) cegterg:over : 4.06s CPU 4.05s WALL ( 381 calls) cegterg:upda : 3.81s CPU 3.85s WALL ( 381 calls) cegterg:last : 1.50s CPU 1.50s WALL ( 110 calls) cdiaghg:chol : 0.49s CPU 0.45s WALL ( 491 calls) cdiaghg:inve : 0.33s CPU 0.32s WALL ( 491 calls) cdiaghg:para : 0.73s CPU 0.71s WALL ( 982 calls) Called by h_psi: h_psi:vloc : 67.67s CPU 68.32s WALL ( 501 calls) h_psi:vnl : 10.05s CPU 10.07s WALL ( 501 calls) add_vuspsi : 5.33s CPU 5.35s WALL ( 501 calls) General routines calbec : 6.25s CPU 6.25s WALL ( 611 calls) fft : 0.28s CPU 0.28s WALL ( 224 calls) fftw : 76.04s CPU 76.78s WALL ( 143420 calls) Parallel routines fft_scatter : 35.28s CPU 35.97s WALL ( 143644 calls) PWSCF : 2m18.52s CPU 2m22.08s WALL This run was terminated on: 14:13:10 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=