Program PWSCF v.5.1.1 starts on 20Dec2015 at 13:56:25 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 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 117 38 11 6599 1242 187 Max 118 39 12 6602 1263 193 Sum 5621 1861 529 316777 60245 9171 bravais-lattice index = 14 lattice parameter (alat) = 12.5516 a.u. unit-cell volume = 1977.3936 (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 = 37.0000 Ry charge density cutoff = 448.0000 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)= 12.551560 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 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 1235 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) Pd 10.00 106.42000 Pd( 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: 316777 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 60245 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 332, 100) NL pseudopotentials 0.67 Mb ( 166, 264) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6599) G-vector shells 0.01 Mb ( 1228) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.03 Mb ( 332, 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 83.99340, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 53.9 secs per-process dynamical memory: 63.9 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 3.1 total cpu time spent up to now is 81.5 secs total energy = -381.33678190 Ry Harris-Foulkes estimate = -381.38420503 Ry estimated scf accuracy < 0.18713078 Ry iteration # 2 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 1.0 total cpu time spent up to now is 91.1 secs total energy = -381.32676386 Ry Harris-Foulkes estimate = -381.34485765 Ry estimated scf accuracy < 0.06080916 Ry iteration # 3 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.24E-05, avg # of iterations = 1.3 total cpu time spent up to now is 100.4 secs total energy = -381.32866569 Ry Harris-Foulkes estimate = -381.33046839 Ry estimated scf accuracy < 0.00779273 Ry iteration # 4 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-06, avg # of iterations = 5.0 total cpu time spent up to now is 114.9 secs total energy = -381.32958540 Ry Harris-Foulkes estimate = -381.32974295 Ry estimated scf accuracy < 0.00077921 Ry iteration # 5 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-07, avg # of iterations = 3.1 total cpu time spent up to now is 125.9 secs total energy = -381.32961732 Ry Harris-Foulkes estimate = -381.32967577 Ry estimated scf accuracy < 0.00023669 Ry iteration # 6 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 2.0 total cpu time spent up to now is 136.5 secs total energy = -381.32964945 Ry Harris-Foulkes estimate = -381.32964987 Ry estimated scf accuracy < 0.00001758 Ry iteration # 7 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 146.4 secs total energy = -381.32965109 Ry Harris-Foulkes estimate = -381.32965124 Ry estimated scf accuracy < 0.00000544 Ry iteration # 8 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.48E-09, avg # of iterations = 2.1 total cpu time spent up to now is 158.6 secs total energy = -381.32965384 Ry Harris-Foulkes estimate = -381.32965282 Ry estimated scf accuracy < 0.00000088 Ry iteration # 9 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 168.5 secs total energy = -381.32965452 Ry Harris-Foulkes estimate = -381.32965392 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 2.5 total cpu time spent up to now is 181.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7497 PWs) bands (ev): -4.2642 -4.2642 -2.5599 -2.5599 -2.5599 -2.5599 -2.5514 -2.5514 -1.4583 -1.4583 -1.4518 -1.4518 -1.4518 -1.4518 -0.4145 -0.4145 3.4934 3.4934 3.5227 3.5227 3.5227 3.5227 4.1202 4.1202 4.4264 4.4264 4.4264 4.4264 4.6210 4.6210 4.6700 4.6700 4.6700 4.6700 4.8466 4.8466 4.8466 4.8466 5.1376 5.1376 5.3738 5.3738 5.3738 5.3738 5.8257 5.8257 5.8257 5.8257 5.8589 5.8589 5.9556 5.9556 5.9556 5.9556 5.9803 5.9803 5.9822 5.9822 5.9822 5.9822 6.1200 6.1200 6.1200 6.1200 6.2410 6.2410 6.7054 6.7054 6.8105 6.8105 6.8105 6.8105 7.1765 7.1765 7.7573 7.7573 7.9686 7.9686 7.9686 7.9686 8.2167 8.2167 8.4015 8.4015 8.4015 8.4015 9.4990 9.4990 10.9147 10.9147 10.9218 10.9218 10.9218 10.9218 11.3591 11.3591 12.3325 12.3325 12.3325 12.3325 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 0.2500 ( 7500 PWs) bands (ev): -4.0859 -4.0859 -2.9395 -2.9383 -2.5181 -2.5164 -2.4954 -2.4945 -1.4678 -1.4605 -1.4073 -1.4061 -1.3042 -1.2989 -0.6720 -0.6716 3.4667 3.4745 3.6047 3.6448 3.7046 3.7571 3.9851 4.0532 4.2570 4.2993 4.3188 4.3842 4.4845 4.5048 4.5252 4.5255 4.6920 4.6950 4.7083 4.7376 4.7798 4.8174 4.9739 5.1649 5.2280 5.4725 5.6198 5.6502 5.7353 5.7487 5.8056 5.8282 5.8295 5.8841 5.9128 5.9151 5.9516 5.9738 6.0332 6.0564 6.0656 6.0694 6.1902 6.2004 6.2629 6.2827 6.3312 6.3523 6.4354 6.4630 6.6542 6.7104 6.7166 6.7940 6.9630 7.0290 7.2702 7.3157 7.5381 7.6960 7.7833 7.9221 8.1539 8.2378 8.2546 8.3481 8.4595 8.6529 8.7503 8.8890 9.6370 9.7496 10.4892 10.7358 10.8301 10.8986 11.0060 11.0927 11.3242 11.4193 11.5109 11.5226 12.0070 12.1159 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 ( 7528 PWs) bands (ev): -3.5903 -3.5903 -3.5900 -3.5900 -2.4640 -2.4640 -2.4624 -2.4624 -1.3346 -1.3346 -1.3328 -1.3328 -1.1300 -1.1300 -1.1290 -1.1290 3.4488 3.4488 3.4527 3.4527 3.8983 3.8983 3.9200 3.9200 4.1242 4.1242 4.1451 4.1451 4.5869 4.5869 4.6687 4.6687 4.7347 4.7347 4.7709 4.7709 5.1531 5.1531 5.1885 5.1885 5.3950 5.3950 5.4416 5.4416 5.5203 5.5203 5.5754 5.5754 5.8372 5.8372 5.8817 5.8817 6.0359 6.0359 6.0912 6.0912 6.1584 6.1584 6.1999 6.1999 6.3392 6.3392 6.4005 6.4005 6.7905 6.7905 6.8062 6.8062 6.9930 6.9930 7.0401 7.0401 7.3324 7.3324 7.4770 7.4770 7.8598 7.8598 7.8891 7.8891 8.8135 8.8135 8.8282 8.8282 9.5008 9.5008 9.5438 9.5438 10.4229 10.4229 10.4492 10.4492 11.0965 11.0965 11.1766 11.1766 11.6339 11.6339 11.7837 11.7837 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 0.0000 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 ( 7525 PWs) bands (ev): -3.9128 -3.9126 -2.8883 -2.8852 -2.7733 -2.7702 -2.4971 -2.4954 -1.5390 -1.5353 -1.3188 -1.3167 -1.2793 -1.2780 -0.8753 -0.8737 3.4522 3.5051 3.6736 3.7101 3.7930 3.8278 4.0861 4.1072 4.1546 4.1924 4.2232 4.2540 4.3800 4.3947 4.5029 4.5778 4.6544 4.7490 4.7813 4.8002 4.8822 4.8954 5.1800 5.2148 5.3159 5.3347 5.4534 5.5373 5.5855 5.6414 5.7414 5.8055 5.8365 5.8833 5.8908 5.9085 5.9726 5.9944 6.0108 6.0634 6.1228 6.1585 6.1779 6.2068 6.2827 6.3449 6.3981 6.4360 6.5665 6.6303 6.6523 6.7359 6.9658 7.0538 7.1320 7.1992 7.2890 7.3672 7.5019 7.6390 7.8249 7.8642 8.3159 8.3376 8.5310 8.6400 8.7969 8.8581 9.0402 9.2324 9.8328 9.8813 10.0854 10.2105 10.3779 10.5124 10.8472 10.9385 11.0677 11.3169 11.4287 11.6066 11.6651 11.8151 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 0.5071 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 ( 7524 PWs) bands (ev): -3.4374 -3.4374 -3.4363 -3.4363 -2.6119 -2.6119 -2.6096 -2.6096 -1.3831 -1.3831 -1.3761 -1.3761 -1.2063 -1.2063 -1.1992 -1.1992 3.6467 3.6467 3.7426 3.7426 3.8449 3.8449 3.8859 3.8859 3.9610 3.9610 4.0276 4.0276 4.5007 4.5007 4.5684 4.5684 4.8318 4.8318 4.9093 4.9093 5.1350 5.1350 5.2115 5.2115 5.3744 5.3744 5.4798 5.4798 5.5474 5.5474 5.5880 5.5880 5.8344 5.8344 5.8961 5.8961 5.9833 5.9833 6.0725 6.0725 6.1725 6.1725 6.2026 6.2026 6.3439 6.3439 6.3930 6.3930 6.7439 6.7439 6.8334 6.8334 7.0527 7.0527 7.1743 7.1743 7.6925 7.6925 7.7487 7.7487 8.0304 8.0304 8.2595 8.2595 8.8856 8.8856 8.9873 8.9873 9.2372 9.2372 9.3140 9.3140 10.1216 10.1216 10.3615 10.3615 10.6271 10.6271 10.8347 10.8347 11.3913 11.3913 11.8260 11.8260 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 0.9804 0.9804 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 ( 7532 PWs) bands (ev): -3.0985 -3.0985 -3.0985 -3.0985 -2.9616 -2.9616 -2.9616 -2.9616 -1.4505 -1.4505 -1.4505 -1.4505 -1.2160 -1.2160 -1.2160 -1.2160 3.6077 3.6077 3.6077 3.6077 3.7487 3.7487 3.7487 3.7487 4.2463 4.2463 4.2463 4.2463 4.3704 4.3704 4.3704 4.3704 5.1107 5.1107 5.1107 5.1107 5.2260 5.2260 5.2260 5.2260 5.5781 5.5781 5.5781 5.5781 5.6106 5.6106 5.6106 5.6106 5.8511 5.8511 5.8511 5.8511 5.9438 5.9438 5.9438 5.9438 6.3052 6.3052 6.3052 6.3052 6.4074 6.4074 6.4074 6.4074 6.7733 6.7733 6.7733 6.7733 6.9123 6.9123 6.9123 6.9123 7.8741 7.8741 7.8741 7.8741 8.0007 8.0007 8.0007 8.0007 9.3737 9.3737 9.3737 9.3737 9.4735 9.4735 9.4735 9.4735 10.0771 10.0771 10.0771 10.0771 10.3821 10.3821 10.3821 10.3821 11.4712 11.4712 11.4712 11.4712 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 ( 7502 PWs) bands (ev): -3.7455 -3.7455 -2.8232 -2.8185 -2.7745 -2.7698 -2.6422 -2.6407 -1.6341 -1.6340 -1.3697 -1.3684 -1.2610 -1.2607 -1.0681 -1.0653 3.5798 3.5905 3.5914 3.6250 3.6982 3.7810 4.0702 4.0989 4.1688 4.1837 4.2280 4.2975 4.4684 4.5182 4.5664 4.6075 4.6539 4.6902 4.8432 4.8902 4.9098 4.9299 5.2594 5.2660 5.4645 5.4714 5.4961 5.5392 5.7551 5.7571 5.7865 5.8167 5.8484 5.8518 5.9748 6.0037 6.0058 6.0278 6.0335 6.0627 6.1648 6.2011 6.2021 6.2468 6.3198 6.3467 6.3906 6.3919 6.6842 6.6849 6.7185 6.7912 6.8946 6.9340 6.9767 7.1046 7.1665 7.1667 7.6710 7.7125 7.9330 7.9446 8.0301 8.1105 8.5892 8.6696 9.2421 9.3114 9.4629 9.6649 9.7306 9.8548 9.9313 10.0251 10.1920 10.6135 10.7228 10.9018 10.9847 11.0791 11.1771 11.4541 11.4671 11.5098 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 ( 7510 PWs) bands (ev): -3.2952 -3.2952 -3.2942 -3.2942 -2.6510 -2.6510 -2.6492 -2.6492 -1.5586 -1.5586 -1.5568 -1.5568 -1.2665 -1.2665 -1.2594 -1.2594 3.5142 3.5142 3.5818 3.5818 3.8388 3.8388 3.9061 3.9061 4.1590 4.1590 4.2151 4.2151 4.5303 4.5303 4.5689 4.5689 4.9711 4.9711 5.0298 5.0298 5.2024 5.2024 5.3204 5.3204 5.4468 5.4468 5.5823 5.5823 5.6904 5.6904 5.7333 5.7333 5.8860 5.8860 5.9366 5.9366 6.0249 6.0249 6.0693 6.0693 6.2083 6.2083 6.2716 6.2716 6.3647 6.3647 6.4364 6.4364 6.7021 6.7021 6.7731 6.7731 7.0051 7.0051 7.1046 7.1046 7.4688 7.4688 7.5376 7.5376 7.8613 7.8613 8.0291 8.0291 8.9287 8.9287 9.0094 9.0094 9.5093 9.5093 9.6567 9.6567 9.9628 9.9628 10.2609 10.2609 10.8573 10.8573 11.0817 11.0817 11.3039 11.3039 11.4758 11.4758 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 0.9997 0.9997 0.9079 0.9079 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 ( 7524 PWs) bands (ev): -2.9937 -2.9937 -2.9926 -2.9926 -2.8773 -2.8773 -2.8757 -2.8757 -1.6053 -1.6053 -1.6030 -1.6030 -1.4241 -1.4241 -1.4204 -1.4204 3.5842 3.5842 3.6320 3.6320 3.6939 3.6939 3.7147 3.7147 4.3631 4.3631 4.3794 4.3794 4.4423 4.4423 4.4511 4.4511 5.2520 5.2520 5.2806 5.2806 5.2864 5.2864 5.3654 5.3654 5.6482 5.6482 5.7171 5.7171 5.7192 5.7192 5.7562 5.7562 5.9426 5.9426 5.9852 5.9852 6.0258 6.0258 6.0363 6.0363 6.2225 6.2225 6.2565 6.2565 6.3712 6.3712 6.3806 6.3806 6.7356 6.7356 6.7529 6.7529 6.9032 6.9032 6.9428 6.9428 7.7833 7.7833 7.8899 7.8899 7.8971 7.8971 7.9732 7.9732 8.7423 8.7423 8.8986 8.8986 8.9710 8.9710 9.1102 9.1102 10.3131 10.3131 10.4809 10.4809 10.6245 10.6245 10.9257 10.9257 11.2418 11.2418 11.6260 11.6262 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 0.9940 0.9940 0.0059 0.0059 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 ( 7568 PWs) bands (ev): -2.8177 -2.8177 -2.8177 -2.8177 -2.8177 -2.8177 -2.8133 -2.8133 -1.7133 -1.7133 -1.7133 -1.7133 -1.7133 -1.7133 -1.7067 -1.7067 3.5648 3.5648 3.6608 3.6608 3.6608 3.6608 3.6608 3.6608 4.5170 4.5170 4.5170 4.5170 4.5170 4.5170 4.5655 4.5655 5.3421 5.3421 5.5025 5.5025 5.5025 5.5025 5.5025 5.5025 5.7351 5.7351 5.7351 5.7351 5.7351 5.7351 5.8014 5.8014 5.9089 5.9089 5.9549 5.9549 5.9549 5.9549 5.9549 5.9549 6.1099 6.1099 6.2013 6.2013 6.2013 6.2013 6.2013 6.2013 7.2368 7.2368 7.2368 7.2368 7.2368 7.2368 7.7445 7.7445 7.7862 7.7862 7.7862 7.7862 7.7862 7.7862 7.8382 7.8382 8.1399 8.1399 8.4381 8.4381 8.4381 8.4381 8.4381 8.4381 10.4877 10.4877 10.4877 10.4877 10.4877 10.4877 11.0318 11.0318 11.1406 11.1407 11.4012 11.4012 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 ( 7524 PWs) bands (ev): -3.4383 -3.4383 -3.4377 -3.4377 -2.6037 -2.6037 -2.6021 -2.6021 -1.4555 -1.4555 -1.4537 -1.4537 -1.1322 -1.1322 -1.1228 -1.1228 3.3989 3.3989 3.4372 3.4372 3.9411 3.9411 4.0056 4.0056 4.1685 4.1685 4.2760 4.2760 4.4663 4.4663 4.5713 4.5713 4.9334 4.9334 5.0381 5.0381 5.0830 5.0830 5.1806 5.1806 5.3568 5.3568 5.4515 5.4515 5.4929 5.4929 5.5958 5.5958 5.7700 5.7700 5.8363 5.8363 5.9902 5.9902 6.0678 6.0678 6.1754 6.1754 6.2641 6.2641 6.3563 6.3563 6.4173 6.4173 6.7983 6.7983 6.8674 6.8674 7.0755 7.0755 7.1527 7.1527 7.4138 7.4138 7.5325 7.5325 7.8685 7.8685 8.0616 8.0616 8.8743 8.8743 9.0389 9.0389 9.6205 9.6205 9.7946 9.7946 10.1996 10.1996 10.5098 10.5098 10.7962 10.7962 10.9776 10.9776 11.3127 11.3127 11.4656 11.4656 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 0.5306 0.5306 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 9.0406 ev ! total energy = -381.32965520 Ry Harris-Foulkes estimate = -381.32965456 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -30.63979045 Ry hartree contribution = 75.90644156 Ry xc contribution = -112.32179273 Ry ewald contribution = -314.27410594 Ry smearing contrib. (-TS) = -0.00040764 Ry convergence has been achieved in 10 iterations Writing output data file BiTePd.save init_run : 8.90s CPU 22.93s WALL ( 1 calls) electrons : 123.17s CPU 127.80s WALL ( 1 calls) Called by init_run: wfcinit : 3.89s CPU 4.94s WALL ( 1 calls) potinit : 0.61s CPU 2.67s WALL ( 1 calls) Called by electrons: c_bands : 96.71s CPU 98.31s WALL ( 11 calls) sum_band : 18.02s CPU 19.11s WALL ( 11 calls) v_of_rho : 0.54s CPU 1.89s WALL ( 11 calls) v_h : 0.03s CPU 0.16s WALL ( 11 calls) v_xc : 0.50s CPU 1.12s WALL ( 11 calls) newd : 7.69s CPU 8.24s WALL ( 11 calls) mix_rho : 0.69s CPU 1.61s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.19s WALL ( 253 calls) cegterg : 93.60s CPU 94.91s WALL ( 121 calls) Called by sum_band: sum_band:bec : 0.91s CPU 1.01s WALL ( 121 calls) addusdens : 3.27s CPU 3.38s WALL ( 11 calls) Called by *egterg: h_psi : 54.35s CPU 55.40s WALL ( 419 calls) s_psi : 5.58s CPU 5.78s WALL ( 419 calls) g_psi : 0.07s CPU 0.13s WALL ( 287 calls) cdiaghg : 20.90s CPU 21.09s WALL ( 397 calls) cegterg:over : 6.60s CPU 6.57s WALL ( 287 calls) cegterg:upda : 1.84s CPU 1.91s WALL ( 287 calls) cegterg:last : 1.15s CPU 1.17s WALL ( 121 calls) Called by h_psi: h_psi:vloc : 41.08s CPU 41.40s WALL ( 419 calls) h_psi:vnl : 13.16s CPU 13.86s WALL ( 419 calls) add_vuspsi : 5.32s CPU 5.55s WALL ( 419 calls) General routines calbec : 10.92s CPU 11.23s WALL ( 540 calls) fft : 1.01s CPU 2.56s WALL ( 335 calls) ffts : 0.07s CPU 0.07s WALL ( 88 calls) fftw : 45.33s CPU 45.51s WALL ( 144280 calls) interpolate : 0.27s CPU 0.29s WALL ( 88 calls) Parallel routines fft_scatter : 27.71s CPU 27.10s WALL ( 144703 calls) PWSCF : 2m19.10s CPU 3m12.30s WALL This run was terminated on: 13:59:35 20Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=