Program PWSCF v.5.1.1 starts on 15Dec2015 at 16:27:58 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 111 42 12 6116 1420 214 Max 112 43 13 6120 1439 218 Sum 5369 2025 577 293627 68507 10395 bravais-lattice index = 14 lattice parameter (alat) = 12.4533 a.u. unit-cell volume = 1931.3134 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 12.453294 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Bi 5.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 293627 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 68507 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 372, 100) NL pseudopotentials 0.75 Mb ( 186, 264) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6117) G-vector shells 0.01 Mb ( 1129) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 372, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.81 Mb ( 264, 2, 100) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 83.99499, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 59.3 secs per-process dynamical memory: 64.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 4.3 total cpu time spent up to now is 111.3 secs total energy = -370.98890105 Ry Harris-Foulkes estimate = -371.05585172 Ry estimated scf accuracy < 0.25642599 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 1.2 total cpu time spent up to now is 122.0 secs total energy = -370.98943762 Ry Harris-Foulkes estimate = -371.00799436 Ry estimated scf accuracy < 0.07786211 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.27E-05, avg # of iterations = 1.0 total cpu time spent up to now is 134.2 secs total energy = -370.98526392 Ry Harris-Foulkes estimate = -370.99316895 Ry estimated scf accuracy < 0.02549694 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-05, avg # of iterations = 3.0 total cpu time spent up to now is 151.8 secs total energy = -370.98993730 Ry Harris-Foulkes estimate = -370.99061328 Ry estimated scf accuracy < 0.00183904 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 8.0 total cpu time spent up to now is 181.3 secs total energy = -370.99005777 Ry Harris-Foulkes estimate = -370.99024847 Ry estimated scf accuracy < 0.00062981 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 202.0 secs total energy = -370.99013522 Ry Harris-Foulkes estimate = -370.99014623 Ry estimated scf accuracy < 0.00004113 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.90E-08, avg # of iterations = 3.8 total cpu time spent up to now is 220.3 secs total energy = -370.99014815 Ry Harris-Foulkes estimate = -370.99015145 Ry estimated scf accuracy < 0.00000922 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 3.0 total cpu time spent up to now is 237.6 secs total energy = -370.99015074 Ry Harris-Foulkes estimate = -370.99015047 Ry estimated scf accuracy < 0.00000103 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 2.9 total cpu time spent up to now is 252.3 secs total energy = -370.99015122 Ry Harris-Foulkes estimate = -370.99015102 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 2.0 total cpu time spent up to now is 264.8 secs total energy = -370.99015143 Ry Harris-Foulkes estimate = -370.99015127 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 4.0 total cpu time spent up to now is 285.4 secs total energy = -370.99015151 Ry Harris-Foulkes estimate = -370.99015144 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 2.0 total cpu time spent up to now is 297.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8601 PWs) bands (ev): -3.7143 -3.7143 -1.8866 -1.8866 -1.8866 -1.8866 -1.8817 -1.8817 -0.6253 -0.6253 -0.5785 -0.5785 -0.5785 -0.5785 0.4958 0.4958 3.8561 3.8561 3.8561 3.8561 3.9028 3.9028 4.4192 4.4192 4.6643 4.6643 4.6643 4.6643 5.0938 5.0938 5.0938 5.0938 5.2528 5.2528 5.4040 5.4040 5.4040 5.4040 5.6424 5.6424 5.9087 5.9087 5.9087 5.9087 6.3715 6.3715 6.3715 6.3715 6.3894 6.3894 6.5327 6.5327 6.5327 6.5327 6.7143 6.7143 6.8568 6.8568 6.8568 6.8568 7.1529 7.1529 7.1529 7.1529 7.3933 7.3933 7.8663 7.8663 8.0348 8.0348 8.0483 8.0483 8.0483 8.0483 8.5184 8.5184 9.1972 9.1972 9.1972 9.1972 9.6067 9.6067 9.6067 9.6067 9.7302 9.7302 10.3222 10.3222 12.1695 12.1695 12.5198 12.5198 12.5198 12.5198 12.8906 12.8906 13.4279 13.4279 13.7650 13.7650 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 0.4120 0.4120 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 0.2500 ( 8561 PWs) bands (ev): -3.5190 -3.5189 -2.2784 -2.2772 -1.8270 -1.8204 -1.7904 -1.7875 -0.6926 -0.6554 -0.5592 -0.5488 -0.4718 -0.4355 0.1713 0.1722 3.7534 3.7737 3.8801 3.9656 4.2331 4.2878 4.3550 4.4814 4.6026 4.6680 4.7652 4.8198 4.8323 4.9195 4.9457 4.9888 5.0964 5.1672 5.1783 5.1978 5.2409 5.2725 5.5138 5.7807 5.8329 6.0079 6.0782 6.1255 6.3173 6.3344 6.3479 6.3834 6.4710 6.5013 6.5727 6.6170 6.6617 6.7951 6.8329 6.8739 6.8958 6.9997 7.1270 7.1732 7.1888 7.2382 7.3186 7.3865 7.4282 7.4905 7.5493 7.5828 7.7665 7.9063 8.1263 8.1492 8.2762 8.3716 8.4401 8.7737 8.8930 9.0148 9.2821 9.4315 9.6947 9.7423 9.8226 9.8812 10.0325 10.1161 10.7685 10.8104 11.7593 11.8622 12.0540 12.0542 12.4170 12.5228 12.6191 12.6777 12.8863 12.9524 13.1625 13.1948 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 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 0.0000-0.5000 ( 8578 PWs) bands (ev): -2.9772 -2.9772 -2.9768 -2.9768 -1.7417 -1.7417 -1.7330 -1.7330 -0.5224 -0.5224 -0.5041 -0.5041 -0.3566 -0.3566 -0.3306 -0.3306 3.6817 3.6817 3.7367 3.7367 4.3846 4.3846 4.4361 4.4361 4.5250 4.5250 4.6100 4.6100 5.0099 5.0099 5.0888 5.0888 5.2066 5.2066 5.2626 5.2626 5.6936 5.6936 5.7320 5.7320 5.9337 5.9337 6.0624 6.0624 6.1684 6.1684 6.2138 6.2138 6.4601 6.4601 6.5136 6.5136 6.7647 6.7647 6.8281 6.8281 6.9665 6.9665 7.0816 7.0816 7.4099 7.4099 7.4489 7.4489 7.6739 7.6739 7.7606 7.7606 7.9844 7.9844 8.0964 8.0964 8.4598 8.4598 8.5253 8.5253 8.8545 8.8545 8.9939 8.9939 10.1819 10.1819 10.2108 10.2108 10.8617 10.8617 10.8703 10.8703 11.6726 11.6726 11.7217 11.7217 12.1427 12.1427 12.2052 12.2052 12.7932 12.7932 12.8789 12.8789 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 0.9996 0.9996 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 0.2500 0.2500 ( 8548 PWs) bands (ev): -3.3286 -3.3283 -2.2243 -2.2218 -2.0651 -2.0613 -1.7689 -1.7677 -0.7958 -0.7758 -0.5143 -0.4962 -0.4534 -0.4474 -0.0795 -0.0724 3.7379 3.8110 4.1118 4.1759 4.2980 4.3451 4.3976 4.4220 4.5304 4.5998 4.6468 4.6900 4.7471 4.8281 4.9630 5.0284 5.0697 5.1855 5.2370 5.2741 5.3505 5.3894 5.7317 5.7723 5.8218 5.8642 6.0246 6.0668 6.1471 6.2244 6.2787 6.3155 6.4783 6.5405 6.5808 6.6340 6.6938 6.8371 6.8887 6.9332 7.0090 7.0701 7.1601 7.2207 7.2856 7.3457 7.4247 7.4485 7.5819 7.6579 7.6884 7.8121 7.8819 8.0612 8.1377 8.2815 8.3223 8.3558 8.5054 8.6944 8.9566 8.9611 9.3004 9.3810 9.8879 9.9591 10.0711 10.1386 10.3089 10.5049 10.9698 11.0259 11.3390 11.3677 11.5981 11.8374 12.1288 12.3401 12.4210 12.5174 12.6497 12.7379 12.8129 13.0421 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 0.6502 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 0.2500-0.5000 ( 8586 PWs) bands (ev): -2.8065 -2.8065 -2.8047 -2.8047 -1.8836 -1.8836 -1.8724 -1.8724 -0.6362 -0.6362 -0.6005 -0.6005 -0.4410 -0.4410 -0.4131 -0.4131 3.9017 3.9017 3.9920 3.9920 4.3700 4.3700 4.4041 4.4041 4.4698 4.4698 4.5271 4.5271 4.8776 4.8776 4.9621 4.9621 5.2899 5.2899 5.3613 5.3613 5.5991 5.5991 5.7149 5.7149 5.8839 5.8839 6.0598 6.0598 6.1706 6.1706 6.2326 6.2326 6.4901 6.4901 6.6064 6.6064 6.7447 6.7447 6.9233 6.9233 7.1530 7.1530 7.1932 7.1932 7.3000 7.3000 7.4616 7.4616 7.7268 7.7268 7.9902 7.9902 8.0828 8.0828 8.2217 8.2217 8.6507 8.6507 8.7515 8.7515 8.9152 8.9152 9.1285 9.1285 10.2479 10.2479 10.3488 10.3488 10.5485 10.5485 10.6357 10.6357 11.3497 11.3497 11.5290 11.5290 11.8467 11.8467 12.1363 12.1363 12.5260 12.5260 13.0152 13.0152 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 0.9939 0.9939 0.0897 0.0897 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 = 0.0000-0.5000-0.5000 ( 8540 PWs) bands (ev): -2.4417 -2.4417 -2.4417 -2.4417 -2.2415 -2.2415 -2.2415 -2.2415 -0.7455 -0.7455 -0.7455 -0.7455 -0.4279 -0.4279 -0.4279 -0.4279 4.0016 4.0016 4.0016 4.0016 4.1598 4.1598 4.1598 4.1598 4.6597 4.6597 4.6597 4.6597 4.7908 4.7908 4.7908 4.7908 5.5736 5.5736 5.5736 5.5736 5.6909 5.6909 5.6909 5.6909 6.1210 6.1210 6.1210 6.1210 6.2380 6.2380 6.2380 6.2380 6.6554 6.6554 6.6554 6.6554 6.7870 6.7870 6.7870 6.7870 7.2301 7.2301 7.2301 7.2301 7.3790 7.3790 7.3790 7.3790 7.8314 7.8314 7.8314 7.8314 8.0018 8.0018 8.0018 8.0018 8.8577 8.8577 8.8577 8.8577 8.9987 8.9987 8.9987 8.9987 10.7258 10.7258 10.7258 10.7258 10.8041 10.8041 10.8041 10.8041 11.1910 11.1910 11.1910 11.1910 11.5430 11.5430 11.5430 11.5430 12.6630 12.6630 12.6630 12.6630 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 8535 PWs) bands (ev): -3.1435 -3.1431 -2.1472 -2.1440 -2.0614 -2.0603 -1.8870 -1.8825 -0.9369 -0.9275 -0.5760 -0.5681 -0.4728 -0.4695 -0.3025 -0.3023 3.9027 3.9515 3.9848 4.0278 4.0615 4.1169 4.4685 4.4900 4.5791 4.6737 4.6819 4.6823 4.9068 4.9771 5.0288 5.0305 5.1562 5.1590 5.3049 5.3593 5.3962 5.4201 5.7642 5.7652 6.0095 6.0192 6.0786 6.1243 6.2643 6.2791 6.3810 6.4805 6.4819 6.5432 6.7008 6.7512 6.8438 6.8796 6.8808 6.8952 7.0285 7.1120 7.1906 7.2401 7.2943 7.4031 7.4481 7.4672 7.6090 7.7196 7.7515 7.7722 7.9054 7.9540 8.0290 8.1120 8.2910 8.3086 8.5540 8.6510 8.9756 9.0132 9.0609 9.1470 9.8351 9.8793 10.6296 10.6833 10.7856 10.9273 10.9376 11.0051 11.2961 11.2989 11.3799 11.7848 11.9378 12.0007 12.3010 12.3750 12.5321 12.6256 12.7034 12.8788 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 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 = 0.2500 0.2500-0.5000 ( 8574 PWs) bands (ev): -2.6455 -2.6455 -2.6427 -2.6427 -1.9057 -1.9057 -1.8935 -1.8935 -0.8678 -0.8678 -0.8514 -0.8514 -0.5073 -0.5073 -0.4828 -0.4828 3.8373 3.8373 3.9061 3.9061 4.2222 4.2222 4.2739 4.2739 4.6320 4.6320 4.6952 4.6952 4.9231 4.9231 5.0010 5.0010 5.4582 5.4582 5.5451 5.5451 5.7269 5.7269 5.8298 5.8298 6.0072 6.0072 6.1466 6.1466 6.3484 6.3484 6.4448 6.4448 6.5703 6.5703 6.6629 6.6629 6.8671 6.8671 6.9841 6.9841 7.1394 7.1394 7.2241 7.2241 7.3215 7.3215 7.4567 7.4567 7.7360 7.7360 7.8192 7.8192 7.9897 7.9897 8.1211 8.1211 8.4276 8.4276 8.5143 8.5143 8.7834 8.7834 9.0054 9.0054 10.2282 10.2282 10.2767 10.2767 10.8554 10.8554 10.9917 10.9917 11.2508 11.2508 11.4493 11.4493 12.1736 12.1736 12.3262 12.3262 12.4772 12.4772 12.7194 12.7194 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 0.9986 0.9986 0.9519 0.9519 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 = 0.2500-0.5000-0.5000 ( 8536 PWs) bands (ev): -2.3124 -2.3124 -2.3094 -2.3094 -2.1355 -2.1355 -2.1323 -2.1323 -0.9347 -0.9347 -0.9347 -0.9347 -0.6807 -0.6807 -0.6794 -0.6794 3.9351 3.9351 3.9501 3.9501 4.0213 4.0213 4.0213 4.0213 4.7685 4.7685 4.8299 4.8299 4.8688 4.8688 4.9140 4.9140 5.7330 5.7330 5.8307 5.8307 5.8792 5.8792 5.9317 5.9317 6.2308 6.2308 6.3464 6.3464 6.3960 6.3960 6.4545 6.4545 6.7583 6.7583 6.7686 6.7686 6.9314 6.9314 6.9359 6.9359 7.1258 7.1258 7.1728 7.1728 7.3133 7.3133 7.4102 7.4102 7.5906 7.5906 7.7165 7.7165 7.9336 7.9336 7.9920 7.9920 8.7164 8.7164 8.8214 8.8214 8.8522 8.8522 8.9156 8.9156 10.0436 10.0436 10.0634 10.0634 10.2769 10.2769 10.2907 10.2907 11.7170 11.7170 11.8710 11.8710 11.9832 11.9832 12.1412 12.1412 12.4796 12.4796 12.8337 12.8337 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 0.9513 0.9513 0.8758 0.8758 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 =-0.5000-0.5000-0.5000 ( 8552 PWs) bands (ev): -2.0753 -2.0753 -2.0646 -2.0646 -2.0646 -2.0646 -2.0646 -2.0646 -1.0586 -1.0586 -1.0586 -1.0586 -1.0586 -1.0586 -1.0551 -1.0551 3.8894 3.8894 3.9277 3.9277 3.9277 3.9277 3.9277 3.9277 4.8497 4.8497 4.9617 4.9617 4.9617 4.9617 4.9617 4.9617 6.1347 6.1347 6.1398 6.1398 6.1398 6.1398 6.1398 6.1398 6.3325 6.3325 6.4200 6.4200 6.4200 6.4200 6.4200 6.4200 6.7739 6.7739 6.7739 6.7739 6.7739 6.7739 6.8601 6.8601 7.1252 7.1252 7.2682 7.2682 7.2682 7.2682 7.2682 7.2682 7.9483 7.9483 7.9483 7.9483 7.9483 7.9483 8.6377 8.6377 8.7497 8.7497 8.9179 8.9179 8.9179 8.9179 8.9179 8.9179 9.4147 9.4147 9.4147 9.4147 9.4147 9.4147 9.4311 9.4311 11.9417 11.9417 11.9417 11.9417 11.9417 11.9417 12.2824 12.2825 12.5828 12.5828 12.5828 12.5828 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 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 = 0.0000-0.5000 0.2500 ( 8586 PWs) bands (ev): -2.8079 -2.8079 -2.8060 -2.8060 -1.8723 -1.8723 -1.8622 -1.8622 -0.7284 -0.7284 -0.7069 -0.7069 -0.3455 -0.3455 -0.3063 -0.3063 3.7360 3.7360 3.7848 3.7848 4.4273 4.4273 4.4954 4.4954 4.5095 4.5095 4.6609 4.6609 4.9020 4.9020 4.9971 4.9971 5.4380 5.4380 5.4969 5.4969 5.5633 5.5633 5.6654 5.6654 5.9337 5.9337 6.0198 6.0198 6.1099 6.1099 6.2355 6.2355 6.3926 6.3926 6.4944 6.4944 6.8312 6.8312 6.9340 6.9340 7.0952 7.0952 7.2192 7.2192 7.4011 7.4011 7.4431 7.4431 7.7338 7.7338 7.9533 7.9533 8.1909 8.1909 8.2487 8.2487 8.4407 8.4407 8.5974 8.5974 8.7109 8.7109 8.9417 8.9417 10.2568 10.2568 10.3279 10.3279 10.9939 10.9939 11.1354 11.1354 11.5256 11.5256 11.6914 11.6914 11.9720 11.9720 12.0786 12.0786 12.4177 12.4177 12.7208 12.7208 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 0.9884 0.9884 0.3145 0.3145 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 10.3173 ev ! total energy = -370.99015159 Ry Harris-Foulkes estimate = -370.99015152 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 11.62617276 Ry hartree contribution = 54.99808321 Ry xc contribution = -120.88568475 Ry ewald contribution = -316.72820450 Ry smearing contrib. (-TS) = -0.00051831 Ry convergence has been achieved in 12 iterations Writing output data file BiTePt.save init_run : 19.97s CPU 31.93s WALL ( 1 calls) electrons : 227.98s CPU 238.29s WALL ( 1 calls) Called by init_run: wfcinit : 10.25s CPU 13.33s WALL ( 1 calls) potinit : 0.62s CPU 1.68s WALL ( 1 calls) Called by electrons: c_bands : 186.48s CPU 192.72s WALL ( 13 calls) sum_band : 31.70s CPU 33.70s WALL ( 13 calls) v_of_rho : 0.57s CPU 1.12s WALL ( 13 calls) v_h : 0.07s CPU 0.08s WALL ( 13 calls) v_xc : 0.50s CPU 0.93s WALL ( 13 calls) newd : 10.00s CPU 10.58s WALL ( 13 calls) mix_rho : 0.37s CPU 1.57s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.28s WALL ( 297 calls) cegterg : 180.87s CPU 186.89s WALL ( 143 calls) Called by sum_band: sum_band:bec : 1.35s CPU 2.03s WALL ( 143 calls) addusdens : 4.62s CPU 4.69s WALL ( 13 calls) Called by *egterg: h_psi : 102.60s CPU 106.67s WALL ( 593 calls) s_psi : 8.37s CPU 8.41s WALL ( 593 calls) g_psi : 0.13s CPU 0.14s WALL ( 439 calls) cdiaghg : 47.20s CPU 47.28s WALL ( 571 calls) cegterg:over : 11.93s CPU 14.03s WALL ( 439 calls) cegterg:upda : 3.80s CPU 3.86s WALL ( 439 calls) cegterg:last : 1.92s CPU 1.94s WALL ( 143 calls) Called by h_psi: h_psi:vloc : 82.17s CPU 84.62s WALL ( 593 calls) h_psi:vnl : 20.26s CPU 21.84s WALL ( 593 calls) add_vuspsi : 8.08s CPU 8.35s WALL ( 593 calls) General routines calbec : 17.20s CPU 18.46s WALL ( 736 calls) fft : 2.15s CPU 3.02s WALL ( 397 calls) ffts : 0.13s CPU 0.13s WALL ( 104 calls) fftw : 93.35s CPU 95.13s WALL ( 189220 calls) interpolate : 0.53s CPU 0.57s WALL ( 104 calls) Parallel routines fft_scatter : 63.98s CPU 65.73s WALL ( 189721 calls) PWSCF : 4m15.43s CPU 5m11.63s WALL This run was terminated on: 16:33: 7 15Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=