Program PWSCF v.5.1.1 starts on 18Jul2015 at 1:26:20 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 144 54 15 7404 1714 259 Max 145 55 16 7407 1729 262 Sum 4615 1735 499 236987 55133 8335 bravais-lattice index = 14 lattice parameter (alat) = 12.4212 a.u. unit-cell volume = 1557.0162 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 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)= 12.421169 celldm(2)= 1.000000 celldm(3)= 0.938156 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.938156 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.065921 ) 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 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) Pt 10.00 195.08400 Pt( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 -6 -5 3s_v 5 -4 6 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 13 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 0.2664802), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5329604), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2664802), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5329604), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2664802), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5329604), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2664802), wk = 0.0937500 k( 12) = ( 0.2500000 0.4330127 -0.5329604), wk = 0.0937500 k( 13) = ( -0.2500000 -0.4330127 0.2664802), 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 = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0937500 Dense grid: 236987 G-vectors FFT dimensions: ( 90, 90, 80) Smooth grid: 55133 G-vectors FFT dimensions: ( 54, 54, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 456, 72) NL pseudopotentials 0.69 Mb ( 228, 198) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.06 Mb ( 7406) G-vector shells 0.03 Mb ( 3364) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.00 Mb ( 456, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.44 Mb ( 198, 2, 72) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 59.99432, renormalised to 60.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 62.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 4.1 total cpu time spent up to now is 19.1 secs total energy = -262.52012862 Ry Harris-Foulkes estimate = -262.56679148 Ry estimated scf accuracy < 0.18430531 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 23.0 secs total energy = -262.50314424 Ry Harris-Foulkes estimate = -262.52626404 Ry estimated scf accuracy < 0.06227633 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.0 secs total energy = -262.51034469 Ry Harris-Foulkes estimate = -262.51343756 Ry estimated scf accuracy < 0.00653683 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 5.0 total cpu time spent up to now is 34.2 secs total energy = -262.51210160 Ry Harris-Foulkes estimate = -262.51274893 Ry estimated scf accuracy < 0.00253690 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-06, avg # of iterations = 2.2 total cpu time spent up to now is 38.4 secs total energy = -262.51231305 Ry Harris-Foulkes estimate = -262.51236056 Ry estimated scf accuracy < 0.00027071 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.51E-07, avg # of iterations = 4.3 total cpu time spent up to now is 45.2 secs total energy = -262.51234564 Ry Harris-Foulkes estimate = -262.51241631 Ry estimated scf accuracy < 0.00013047 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 total cpu time spent up to now is 50.8 secs total energy = -262.51234962 Ry Harris-Foulkes estimate = -262.51240934 Ry estimated scf accuracy < 0.00018101 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 55.6 secs total energy = -262.51237856 Ry Harris-Foulkes estimate = -262.51237863 Ry estimated scf accuracy < 0.00000122 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 4.4 total cpu time spent up to now is 63.1 secs total energy = -262.51237996 Ry Harris-Foulkes estimate = -262.51237989 Ry estimated scf accuracy < 0.00000053 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 68.2 secs total energy = -262.51238000 Ry Harris-Foulkes estimate = -262.51238007 Ry estimated scf accuracy < 0.00000033 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.47E-10, avg # of iterations = 2.0 total cpu time spent up to now is 73.1 secs total energy = -262.51238009 Ry Harris-Foulkes estimate = -262.51238006 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 3.1 total cpu time spent up to now is 78.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6875 PWs) bands (ev): -4.1519 -4.1519 -1.6922 -1.6922 -1.4814 -1.4814 -1.3577 -1.3577 -1.3131 -1.3131 -1.2791 -1.2791 2.7524 2.7524 3.4759 3.4759 3.5065 3.5065 4.0364 4.0364 4.1301 4.1301 4.2135 4.2135 4.2565 4.2565 4.7179 4.7179 4.7431 4.7431 4.8755 4.8755 5.0823 5.0823 5.6503 5.6503 5.7310 5.7310 6.0191 6.0191 6.1021 6.1021 6.4014 6.4014 6.5427 6.5427 6.6300 6.6300 7.6718 7.6718 7.9545 7.9545 7.9923 7.9923 8.0993 8.0993 8.3646 8.3646 8.6564 8.6564 9.3258 9.3258 9.5484 9.5484 9.7218 9.7218 9.8116 9.8116 10.4740 10.4740 11.1557 11.1557 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 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 0.2665 ( 6918 PWs) bands (ev): -3.9371 -3.9371 -2.2565 -2.2565 -1.4427 -1.4427 -1.3285 -1.3285 -1.3036 -1.3032 -1.2698 -1.2698 3.4374 3.4374 3.6314 3.6542 3.6727 3.6727 3.8548 3.8548 4.0690 4.0690 4.2510 4.2778 4.3513 4.3513 4.7417 4.7696 4.7962 4.7962 4.9084 4.9084 5.0566 5.0566 5.4105 5.7205 5.7288 5.7288 5.8426 5.9252 5.9538 5.9538 6.3161 6.3161 6.3782 6.6437 6.6437 6.7436 7.2303 7.2303 7.2833 7.2833 7.3924 7.4620 7.6615 7.6615 8.0623 8.0696 8.0696 8.1752 9.5363 9.5363 10.4191 10.4191 10.6040 10.6040 10.7257 10.9206 11.0989 11.0989 11.5180 11.5180 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 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 0.0000-0.5330 ( 6924 PWs) bands (ev): -3.5186 -3.5186 -2.9334 -2.9334 -1.4355 -1.4355 -1.2994 -1.2994 -1.2934 -1.2934 -1.2602 -1.2602 3.5884 3.5884 3.8398 3.8398 3.9463 3.9463 4.0213 4.0213 4.1016 4.1016 4.3003 4.3003 4.6087 4.6087 4.8309 4.8309 4.8466 4.8466 4.9183 4.9183 5.1677 5.1677 5.3319 5.3319 5.4203 5.4203 5.7078 5.7078 5.8954 5.8954 6.2554 6.2554 6.5082 6.5082 6.5920 6.5920 6.8541 6.8541 7.0276 7.0276 7.1553 7.1553 7.6579 7.6579 7.9128 7.9128 7.9936 7.9936 8.3578 8.3578 10.9858 10.9858 11.2894 11.2894 11.7631 11.7631 12.1361 12.1361 12.2538 12.2538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6912 PWs) bands (ev): -3.8808 -3.8806 -2.0932 -2.0878 -1.7383 -1.7309 -1.4554 -1.4516 -1.3656 -1.3548 -1.1469 -1.1431 2.9374 2.9611 3.2675 3.2773 3.8270 3.8465 4.0875 4.1102 4.2886 4.3493 4.4999 4.5124 4.5564 4.6224 4.7050 4.7584 4.8344 4.8965 4.9776 5.0062 5.0515 5.1214 5.3337 5.4728 5.6397 5.7244 5.8105 5.9406 6.1768 6.2065 6.2771 6.4435 6.5365 6.6138 6.8309 6.9517 7.1537 7.2684 7.2932 7.3365 7.4686 7.6390 7.8075 7.9946 8.1292 8.3369 8.8696 9.0128 9.2481 9.4772 9.6321 9.9262 10.0267 10.0982 10.3453 10.4319 10.6363 10.7939 11.1139 11.2650 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 0.8084 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 0.2887 0.2665 ( 6909 PWs) bands (ev): -3.6731 -3.6725 -2.1769 -2.1760 -1.8746 -1.8707 -1.6305 -1.6256 -1.3262 -1.3133 -1.2327 -1.2224 3.1549 3.1700 3.4767 3.5224 3.7803 3.8331 4.0369 4.0676 4.2171 4.2834 4.3839 4.4706 4.5855 4.6420 4.7243 4.7730 4.8075 4.8726 4.9706 5.0726 5.1481 5.2182 5.3931 5.4921 5.5939 5.7032 5.8056 5.9309 6.1032 6.1741 6.3062 6.4782 6.5446 6.5764 6.7328 6.8252 6.9227 7.0940 7.1545 7.2487 7.6394 7.7202 7.9728 8.1073 8.2166 8.3922 8.6224 8.8023 9.1950 9.5083 9.7719 9.9009 10.0686 10.2851 10.4778 10.6093 10.7828 10.9609 11.4850 11.6549 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 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 0.2887-0.5330 ( 6910 PWs) bands (ev): -3.2680 -3.2619 -2.7506 -2.7400 -1.7309 -1.7212 -1.6445 -1.6334 -1.5038 -1.4963 -1.2127 -1.2053 3.1250 3.1328 3.6228 3.6751 3.7397 3.8035 4.1118 4.1756 4.2692 4.3249 4.3614 4.4543 4.5756 4.6521 4.7788 4.8150 4.8310 4.9089 4.9675 5.0472 5.2888 5.3080 5.3862 5.5525 5.6034 5.7255 5.7805 5.8919 6.0858 6.1800 6.3079 6.3512 6.4652 6.6197 6.7059 6.8919 6.9937 7.1317 7.2476 7.4084 7.6264 7.7454 7.8630 7.9830 8.0165 8.1572 8.3073 8.3802 8.6831 8.7518 10.2992 10.3875 10.6340 10.7886 10.9687 11.0025 11.3705 11.4700 11.5539 11.7564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6882 PWs) bands (ev): -3.2203 -3.2203 -2.9988 -2.9988 -1.8315 -1.8315 -1.4653 -1.4653 -1.3332 -1.3332 -1.1617 -1.1617 3.0655 3.0655 3.5321 3.5321 3.8860 3.8860 4.2110 4.2110 4.3562 4.3562 4.5267 4.5267 4.6011 4.6011 4.6658 4.6658 4.9779 4.9779 5.1625 5.1625 5.3528 5.3528 5.5091 5.5091 5.7833 5.7833 5.9903 5.9903 6.2032 6.2032 6.3442 6.3442 6.5331 6.5331 6.7728 6.7728 6.8892 6.8892 7.0953 7.0953 7.4608 7.4608 7.6915 7.6915 8.1653 8.1653 8.5498 8.5498 9.1759 9.1759 9.4179 9.4179 10.3028 10.3028 10.7848 10.7848 11.1422 11.1422 11.4856 11.4856 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 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 = 0.0000-0.5774 0.2665 ( 6914 PWs) bands (ev): -3.0492 -3.0488 -2.8131 -2.8125 -1.9063 -1.9029 -1.6670 -1.6651 -1.5393 -1.5356 -1.2669 -1.2662 2.9431 2.9522 3.5551 3.6361 3.9500 3.9744 4.0246 4.0924 4.3278 4.3807 4.4403 4.5334 4.6103 4.6637 4.7392 4.7938 4.8930 4.9355 5.1174 5.1560 5.3563 5.4340 5.5276 5.5419 5.7392 5.8550 5.9440 6.0160 6.1260 6.1650 6.3277 6.4431 6.5145 6.5197 6.7121 6.8245 6.9255 7.0062 7.3454 7.3935 7.8249 7.8438 7.9625 8.0009 8.3674 8.4777 8.6355 8.7719 9.3651 9.4154 9.6929 9.8229 10.0446 10.3694 10.4783 10.5544 10.7893 11.0312 11.2148 11.2791 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 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 = 0.0000-0.5774-0.5330 ( 6896 PWs) bands (ev): -2.7569 -2.7569 -2.3589 -2.3589 -2.2863 -2.2863 -2.1032 -2.1032 -1.7118 -1.7118 -1.2146 -1.2146 2.7940 2.7940 3.6324 3.6324 3.8835 3.8835 4.1326 4.1326 4.3091 4.3091 4.3787 4.3787 4.6691 4.6691 4.8650 4.8650 5.0561 5.0561 5.2081 5.2081 5.3625 5.3625 5.3719 5.3719 5.7919 5.7919 5.9525 5.9525 6.1325 6.1325 6.3876 6.3876 6.5409 6.5409 6.8645 6.8645 6.9940 6.9940 7.7867 7.7867 7.9883 7.9883 8.4481 8.4481 8.7611 8.7611 9.0060 9.0060 9.6693 9.6693 9.8096 9.8096 10.0676 10.0676 10.6853 10.6853 10.7422 10.7422 11.0596 11.0596 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 0.8738 0.8738 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 0.4330-0.0000 ( 6885 PWs) bands (ev): -3.3714 -3.3708 -2.5302 -2.5275 -2.3580 -2.3519 -1.3494 -1.3447 -1.2143 -1.2109 -1.2095 -1.2023 3.2902 3.3215 3.5704 3.6258 3.8346 3.8383 4.0831 4.1107 4.3216 4.3584 4.3974 4.4032 4.5974 4.6058 4.7178 4.8557 4.8993 4.9223 4.9727 5.0520 5.2247 5.4417 5.4757 5.5411 5.6621 5.7707 5.8073 5.9876 6.1353 6.1827 6.3696 6.3701 6.4550 6.5890 6.7027 6.7503 7.0002 7.0007 7.2338 7.3306 7.3331 7.5258 7.7875 7.8250 7.8744 8.0393 8.7914 8.9248 9.3169 9.3186 9.6523 9.8093 10.1831 10.1936 10.3384 10.4786 10.9590 11.1440 11.5537 11.8448 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 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 k = 0.2500 0.4330 0.2665 ( 6915 PWs) bands (ev): -3.1948 -3.1947 -2.4126 -2.4096 -2.3437 -2.3398 -1.6818 -1.6771 -1.3567 -1.3515 -1.1675 -1.1656 3.0847 3.0905 3.4047 3.4454 3.6983 3.7052 3.8434 3.8699 4.1259 4.1592 4.3643 4.4899 4.6341 4.7409 4.7845 4.8096 4.9179 5.0000 5.0832 5.0949 5.4805 5.4934 5.5400 5.5693 5.7310 5.8873 5.9804 6.0342 6.1659 6.1806 6.2790 6.3354 6.5158 6.5775 6.6912 6.7590 7.1902 7.2488 7.5007 7.6090 7.9181 8.0309 8.3562 8.4097 8.4995 8.6312 9.0631 9.1118 9.3709 9.4930 9.7855 9.8271 10.1565 10.2243 10.4670 10.6145 10.7532 10.9496 11.1500 11.3080 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 0.0945 0.0029 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 0.4330-0.5330 ( 6900 PWs) bands (ev): -2.8252 -2.8162 -2.4326 -2.4174 -2.1318 -2.1259 -1.9524 -1.9473 -1.7264 -1.7184 -1.4368 -1.4366 3.2340 3.2389 3.5314 3.5580 3.6810 3.6978 4.0333 4.0402 4.1473 4.1721 4.3350 4.4145 4.6822 4.7310 4.8331 4.8982 5.1134 5.1406 5.1685 5.2216 5.3147 5.4019 5.4338 5.5489 5.7604 5.8999 5.9695 6.0311 6.1478 6.1798 6.3658 6.4191 6.4497 6.6803 6.7089 6.8358 7.0081 7.0226 7.2632 7.2683 7.9399 8.0240 8.4051 8.5369 8.6467 8.6897 8.9183 9.0042 9.2839 9.7401 9.9581 10.1413 10.3412 10.4175 10.7604 10.8459 10.8846 11.0543 11.1436 11.3654 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 0.9998 0.8877 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 =-0.2500-0.4330 0.2665 ( 6915 PWs) bands (ev): -3.1710 -3.1701 -2.3553 -2.3521 -2.2193 -2.2169 -1.6971 -1.6947 -1.4730 -1.4672 -1.4646 -1.4608 3.5513 3.5592 3.6471 3.6821 3.8934 3.9119 4.1004 4.1670 4.3646 4.4075 4.4927 4.5369 4.5905 4.6040 4.6875 4.7772 4.9392 4.9546 5.0792 5.2043 5.2422 5.3551 5.5053 5.5152 5.7152 5.7738 5.8905 6.0303 6.1186 6.1500 6.4121 6.4187 6.5073 6.6185 6.6807 6.8220 6.8322 6.9791 7.1038 7.1078 7.3327 7.4791 7.7144 7.7433 7.8760 7.9491 8.2331 8.5073 9.3970 9.4783 9.8881 9.8887 10.2517 10.3559 11.0354 11.1165 11.3499 11.4524 11.8177 11.8882 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 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 9.0324 ev ! total energy = -262.51238013 Ry Harris-Foulkes estimate = -262.51238010 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.20572969 Ry hartree contribution = 59.30048515 Ry xc contribution = -87.77250679 Ry ewald contribution = -197.83448277 Ry smearing contrib. (-TS) = -0.00014604 Ry convergence has been achieved in 12 iterations Writing output data file Bi2Pt.save init_run : 2.67s CPU 3.02s WALL ( 1 calls) electrons : 71.48s CPU 74.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 1.95s WALL ( 1 calls) potinit : 0.13s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 57.81s CPU 59.94s WALL ( 13 calls) sum_band : 9.77s CPU 10.04s WALL ( 13 calls) v_of_rho : 0.30s CPU 0.31s WALL ( 13 calls) v_h : 0.03s CPU 0.02s WALL ( 13 calls) v_xc : 0.27s CPU 0.28s WALL ( 13 calls) newd : 3.53s CPU 3.54s WALL ( 13 calls) mix_rho : 0.18s CPU 0.19s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 351 calls) cegterg : 55.86s CPU 57.98s WALL ( 169 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.33s WALL ( 169 calls) addusdens : 1.73s CPU 1.73s WALL ( 13 calls) Called by *egterg: h_psi : 40.24s CPU 41.81s WALL ( 668 calls) s_psi : 2.43s CPU 2.42s WALL ( 668 calls) g_psi : 0.07s CPU 0.07s WALL ( 486 calls) cdiaghg : 8.85s CPU 8.70s WALL ( 642 calls) cegterg:over : 2.56s CPU 2.44s WALL ( 486 calls) cegterg:upda : 1.02s CPU 1.23s WALL ( 486 calls) cegterg:last : 0.47s CPU 0.55s WALL ( 169 calls) Called by h_psi: h_psi:vloc : 36.09s CPU 37.26s WALL ( 668 calls) h_psi:vnl : 4.12s CPU 4.48s WALL ( 668 calls) add_vuspsi : 2.02s CPU 2.26s WALL ( 668 calls) General routines calbec : 2.80s CPU 2.91s WALL ( 837 calls) fft : 0.67s CPU 0.70s WALL ( 397 calls) ffts : 0.06s CPU 0.05s WALL ( 104 calls) fftw : 42.35s CPU 40.71s WALL ( 165796 calls) interpolate : 0.23s CPU 0.23s WALL ( 104 calls) Parallel routines fft_scatter : 41.11s CPU 27.04s WALL ( 166297 calls) PWSCF : 1m16.81s CPU 1m22.75s WALL This run was terminated on: 1:27:42 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=