Program PWSCF v.5.1.1 starts on 29Dec2015 at 7:20:56 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 113 37 10 6283 1183 181 Max 114 38 12 6287 1208 187 Sum 5433 1789 517 301651 57363 8829 bravais-lattice index = 14 lattice parameter (alat) = 12.3516 a.u. unit-cell volume = 1884.3974 (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)= 12.351627 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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Sb 5.00 121.76000 Sb( 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: 301651 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 57363 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 316, 100) NL pseudopotentials 0.81 Mb ( 158, 336) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6285) G-vector shells 0.01 Mb ( 1144) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.93 Mb ( 316, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 1.03 Mb ( 336, 2, 100) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 83.99451, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 54.3 secs per-process dynamical memory: 66.3 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 2.6 total cpu time spent up to now is 79.8 secs total energy = -416.42203422 Ry Harris-Foulkes estimate = -416.47615188 Ry estimated scf accuracy < 0.21042861 Ry iteration # 2 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 90.3 secs total energy = -416.42705690 Ry Harris-Foulkes estimate = -416.44203074 Ry estimated scf accuracy < 0.06638410 Ry iteration # 3 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.90E-05, avg # of iterations = 1.0 total cpu time spent up to now is 99.6 secs total energy = -416.42388196 Ry Harris-Foulkes estimate = -416.43106532 Ry estimated scf accuracy < 0.02576214 Ry iteration # 4 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-05, avg # of iterations = 2.4 total cpu time spent up to now is 109.8 secs total energy = -416.42555351 Ry Harris-Foulkes estimate = -416.42603330 Ry estimated scf accuracy < 0.00123659 Ry iteration # 5 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 5.2 total cpu time spent up to now is 129.0 secs total energy = -416.42595820 Ry Harris-Foulkes estimate = -416.42615903 Ry estimated scf accuracy < 0.00057752 Ry iteration # 6 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.88E-07, avg # of iterations = 2.0 total cpu time spent up to now is 139.8 secs total energy = -416.42606193 Ry Harris-Foulkes estimate = -416.42606252 Ry estimated scf accuracy < 0.00002182 Ry iteration # 7 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 2.2 total cpu time spent up to now is 152.1 secs total energy = -416.42606588 Ry Harris-Foulkes estimate = -416.42606751 Ry estimated scf accuracy < 0.00000921 Ry iteration # 8 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 162.4 secs total energy = -416.42606869 Ry Harris-Foulkes estimate = -416.42606730 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 3.0 total cpu time spent up to now is 177.3 secs total energy = -416.42606940 Ry Harris-Foulkes estimate = -416.42606875 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-11, avg # of iterations = 2.0 total cpu time spent up to now is 189.4 secs total energy = -416.42606974 Ry Harris-Foulkes estimate = -416.42606943 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.48E-11, avg # of iterations = 2.0 total cpu time spent up to now is 200.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -3.7144 -3.7144 -2.1812 -2.1812 -2.1812 -2.1812 -2.1810 -2.1810 0.1361 0.1361 0.1367 0.1367 0.1367 0.1367 1.0643 1.0643 3.7725 3.7725 3.7986 3.7986 3.7986 3.7986 4.5090 4.5090 4.6228 4.6228 4.6228 4.6228 4.8896 4.8896 4.8896 4.8896 4.9598 4.9598 5.1403 5.1403 5.1403 5.1403 5.5380 5.5380 5.7168 5.7168 5.7168 5.7168 5.9918 5.9918 5.9918 5.9918 6.1124 6.1124 6.1747 6.1747 6.1747 6.1747 6.2240 6.2240 6.2240 6.2240 6.2641 6.2641 6.3774 6.3774 6.3774 6.3774 6.5096 6.5096 7.0060 7.0060 7.0740 7.0740 7.0740 7.0740 7.3014 7.3014 8.3090 8.3090 8.4648 8.4648 8.4648 8.4648 8.6142 8.6142 8.6480 8.6480 8.6480 8.6480 9.8446 9.8446 11.4289 11.4289 11.4289 11.4289 11.4383 11.4383 12.2298 12.2298 12.7021 12.7021 12.7021 12.7022 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 ( 7124 PWs) bands (ev): -3.5426 -3.5425 -2.5215 -2.5209 -2.1361 -2.1339 -2.0696 -2.0679 -0.0848 -0.0828 0.1928 0.1938 0.3927 0.3966 0.7375 0.7414 3.7575 3.7580 3.8842 3.9084 3.9575 3.9900 4.2402 4.3663 4.5497 4.5689 4.6455 4.7050 4.7221 4.7474 4.8003 4.8089 4.9381 4.9429 4.9850 5.0214 5.0453 5.0796 5.2452 5.3947 5.5798 5.6608 5.8869 5.8907 6.0155 6.0225 6.0532 6.0813 6.1128 6.1523 6.1689 6.1911 6.2040 6.2342 6.2754 6.3024 6.3341 6.4008 6.4619 6.4803 6.5357 6.5608 6.5980 6.6064 6.7220 6.7232 6.8623 6.8724 6.9974 7.0165 7.2733 7.3324 7.5812 7.5955 7.9769 8.0495 8.0928 8.1731 8.6979 8.7724 8.7791 8.8126 8.9666 9.0265 9.1561 9.1972 10.0588 10.0767 11.1620 11.1921 11.4141 11.4713 11.6529 11.6636 11.7507 11.7617 11.9653 12.0286 12.3364 12.4154 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 ( 7160 PWs) bands (ev): -3.0793 -3.0793 -3.0790 -3.0790 -2.0627 -2.0627 -2.0598 -2.0598 0.0813 0.0813 0.0875 0.0875 0.4414 0.4414 0.4516 0.4516 3.7060 3.7060 3.7109 3.7109 4.1472 4.1472 4.1543 4.1543 4.4058 4.4058 4.4469 4.4469 4.8406 4.8406 4.9082 4.9082 4.9541 4.9541 4.9631 4.9631 5.4998 5.4998 5.5272 5.5272 5.6599 5.6599 5.7169 5.7169 5.7789 5.7789 5.8284 5.8284 6.1283 6.1283 6.1525 6.1525 6.3030 6.3030 6.3309 6.3309 6.4231 6.4231 6.5028 6.5028 6.6371 6.6371 6.6783 6.6783 7.1068 7.1068 7.1209 7.1209 7.3082 7.3082 7.3424 7.3424 7.7511 7.7511 7.7578 7.7578 8.1466 8.1466 8.1521 8.1521 9.3179 9.3179 9.3356 9.3356 10.0995 10.0995 10.1286 10.1286 10.8905 10.8905 10.9418 10.9418 11.5614 11.5614 11.5903 11.5903 11.9895 11.9895 12.0611 12.0611 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 ( 7159 PWs) bands (ev): -3.3786 -3.3784 -2.5340 -2.5332 -2.2676 -2.2660 -2.0651 -2.0640 -0.2066 -0.2043 0.2361 0.2408 0.3671 0.3704 0.5437 0.5514 3.7268 3.7632 3.9036 3.9529 4.0598 4.1037 4.3697 4.4064 4.4382 4.4770 4.5340 4.5917 4.6213 4.6669 4.7618 4.8111 4.9150 4.9784 5.0491 5.0684 5.1808 5.1909 5.4818 5.5396 5.5766 5.6152 5.6705 5.7085 5.8412 5.8428 6.0317 6.0494 6.1176 6.1480 6.1613 6.1927 6.2404 6.2579 6.3075 6.3511 6.3673 6.4116 6.4421 6.4574 6.5853 6.6171 6.6759 6.6870 6.8886 6.8971 6.9953 7.0089 7.3286 7.3397 7.4631 7.5271 7.5861 7.6534 7.8432 7.8619 8.1812 8.2464 8.7223 8.7711 9.0885 9.1246 9.2393 9.2993 9.6565 9.6886 10.3489 10.3760 10.5905 10.6608 10.8440 10.8465 11.3539 11.4285 11.6941 11.7559 11.8811 11.9272 12.0380 12.1186 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 0.0048 0.0005 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 ( 7184 PWs) bands (ev): -2.9483 -2.9483 -2.9472 -2.9472 -2.1691 -2.1691 -2.1653 -2.1653 -0.0666 -0.0666 -0.0584 -0.0584 0.4010 0.4010 0.4107 0.4107 3.9187 3.9187 4.0142 4.0142 4.0982 4.0982 4.1419 4.1419 4.2285 4.2285 4.2852 4.2852 4.7311 4.7311 4.7642 4.7642 5.1351 5.1351 5.1830 5.1830 5.4723 5.4723 5.5095 5.5095 5.6428 5.6428 5.7346 5.7346 5.8058 5.8058 5.8493 5.8493 6.1332 6.1332 6.1633 6.1633 6.2727 6.2727 6.3242 6.3242 6.4786 6.4786 6.5173 6.5173 6.6154 6.6154 6.6423 6.6423 7.0957 7.0957 7.1111 7.1111 7.4176 7.4176 7.4667 7.4667 8.0354 8.0354 8.1145 8.1145 8.4076 8.4076 8.4383 8.4383 9.4585 9.4585 9.5139 9.5139 9.8498 9.8498 9.8959 9.8959 10.6651 10.6651 10.8028 10.8028 11.0544 11.0544 11.1416 11.1416 11.8689 11.8689 11.9382 11.9382 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 0.9999 0.9999 0.9942 0.9942 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 ( 7184 PWs) bands (ev): -2.7306 -2.7306 -2.7306 -2.7306 -2.3665 -2.3665 -2.3665 -2.3665 -0.2132 -0.2132 -0.2132 -0.2132 0.4152 0.4152 0.4152 0.4152 3.8554 3.8554 3.8554 3.8554 3.9766 3.9766 3.9766 3.9766 4.4804 4.4804 4.4804 4.4804 4.6070 4.6070 4.6070 4.6070 5.4190 5.4190 5.4190 5.4190 5.5209 5.5209 5.5209 5.5209 5.8665 5.8665 5.8665 5.8665 5.9302 5.9302 5.9302 5.9302 6.1441 6.1441 6.1441 6.1441 6.2026 6.2026 6.2026 6.2026 6.6302 6.6302 6.6302 6.6302 6.7008 6.7008 6.7008 6.7008 7.1262 7.1262 7.1262 7.1262 7.2130 7.2130 7.2130 7.2130 8.1820 8.1820 8.1820 8.1820 8.3463 8.3463 8.3463 8.3463 10.0361 10.0361 10.0361 10.0361 10.1223 10.1223 10.1223 10.1223 10.4623 10.4623 10.4623 10.4623 10.6675 10.6675 10.6675 10.6675 11.9867 11.9867 11.9867 11.9867 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 ( 7145 PWs) bands (ev): -3.2231 -3.2229 -2.5058 -2.5052 -2.3175 -2.3165 -2.1150 -2.1148 -0.3221 -0.3176 0.1606 0.1681 0.3146 0.3175 0.3639 0.3749 3.8181 3.8698 3.8701 3.8858 3.9700 3.9986 4.3526 4.4343 4.4597 4.4633 4.5074 4.5288 4.7567 4.7687 4.8096 4.8375 4.9637 4.9746 5.1037 5.1457 5.1459 5.1696 5.5512 5.5695 5.7431 5.7569 5.7824 5.8091 6.0301 6.0346 6.0374 6.0936 6.1068 6.1222 6.2554 6.2698 6.2793 6.2843 6.3270 6.3851 6.4248 6.4719 6.5131 6.5290 6.6219 6.6255 6.8159 6.8215 6.9585 6.9780 6.9803 7.0401 7.2483 7.2499 7.2980 7.3562 7.4447 7.4570 7.9459 7.9909 8.3346 8.3655 8.3655 8.3725 9.2043 9.2470 9.8164 9.8376 10.1658 10.2255 10.3207 10.3755 10.5078 10.5168 10.7380 10.8090 11.0507 11.0750 11.4455 11.5672 11.5997 11.6890 11.8232 11.8498 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 ( 7172 PWs) bands (ev): -2.8275 -2.8275 -2.8266 -2.8266 -2.2187 -2.2187 -2.2158 -2.2158 -0.2155 -0.2155 -0.2096 -0.2096 0.2850 0.2850 0.2940 0.2940 3.7831 3.7831 3.8376 3.8376 4.1204 4.1204 4.1755 4.1755 4.4064 4.4064 4.4586 4.4586 4.7397 4.7397 4.7658 4.7658 5.2861 5.2861 5.3383 5.3383 5.5404 5.5404 5.6019 5.6019 5.7352 5.7352 5.8291 5.8291 5.9732 5.9732 6.0054 6.0054 6.1818 6.1818 6.2105 6.2105 6.3071 6.3071 6.3428 6.3428 6.5439 6.5439 6.6147 6.6147 6.7028 6.7028 6.7546 6.7546 7.0212 7.0212 7.0689 7.0689 7.4157 7.4157 7.4477 7.4477 7.7585 7.7585 7.8205 7.8205 8.2294 8.2294 8.2865 8.2865 9.5246 9.5246 9.5736 9.5736 10.1427 10.1427 10.2135 10.2135 10.4842 10.4842 10.6005 10.6005 11.3073 11.3073 11.3630 11.3630 11.7301 11.7301 11.8560 11.8560 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 0.9874 0.9874 0.6819 0.6819 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 ( 7148 PWs) bands (ev): -2.6302 -2.6302 -2.6299 -2.6299 -2.3508 -2.3508 -2.3503 -2.3503 -0.3135 -0.3135 -0.3092 -0.3092 0.1363 0.1363 0.1418 0.1418 3.8730 3.8730 3.9063 3.9063 3.9610 3.9610 3.9695 3.9695 4.5852 4.5852 4.5933 4.5933 4.6505 4.6505 4.6593 4.6593 5.5606 5.5606 5.6139 5.6139 5.6256 5.6256 5.6771 5.6771 5.9161 5.9161 6.0109 6.0109 6.0127 6.0127 6.0310 6.0310 6.2380 6.2380 6.2779 6.2779 6.3249 6.3249 6.3260 6.3260 6.6033 6.6033 6.6129 6.6129 6.6945 6.6945 6.7271 6.7271 7.0976 7.0976 7.1170 7.1170 7.1905 7.1905 7.2483 7.2483 8.1427 8.1427 8.2014 8.2014 8.2493 8.2493 8.2760 8.2760 9.3507 9.3507 9.3916 9.3916 9.5329 9.5329 9.5778 9.5778 10.8999 10.8999 10.9833 10.9833 11.0442 11.0442 11.1351 11.1351 11.8096 11.8096 11.8935 11.8935 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 0.9770 0.9770 0.6110 0.6110 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 ( 7208 PWs) bands (ev): -2.4301 -2.4301 -2.4290 -2.4290 -2.4290 -2.4290 -2.4290 -2.4290 -0.2673 -0.2673 -0.2673 -0.2673 -0.2673 -0.2673 -0.2551 -0.2551 3.8791 3.8791 3.9396 3.9396 3.9396 3.9396 3.9396 3.9396 4.7189 4.7189 4.7189 4.7189 4.7189 4.7189 4.7217 4.7217 5.8119 5.8119 5.8889 5.8889 5.8889 5.8889 5.8889 5.8889 6.0272 6.0272 6.0272 6.0272 6.0272 6.0272 6.1091 6.1091 6.1355 6.1355 6.2343 6.2343 6.2343 6.2343 6.2343 6.2343 6.4187 6.4187 6.4637 6.4637 6.4637 6.4637 6.4637 6.4637 7.6511 7.6511 7.6511 7.6511 7.6511 7.6511 8.0292 8.0292 8.2310 8.2310 8.3353 8.3353 8.3353 8.3353 8.3353 8.3353 8.6937 8.6937 8.7179 8.7179 8.7179 8.7179 8.7179 8.7179 11.0008 11.0008 11.0008 11.0008 11.0008 11.0008 11.1800 11.1800 11.5334 11.5334 11.6356 11.6356 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 ( 7184 PWs) bands (ev): -2.9485 -2.9485 -2.9480 -2.9480 -2.1662 -2.1662 -2.1639 -2.1639 -0.1015 -0.1015 -0.0995 -0.0995 0.4538 0.4538 0.4637 0.4637 3.6452 3.6452 3.6733 3.6733 4.2013 4.2013 4.2375 4.2375 4.4529 4.4529 4.5554 4.5554 4.6984 4.6984 4.7581 4.7581 5.2387 5.2387 5.3149 5.3149 5.4193 5.4193 5.4794 5.4794 5.6301 5.6301 5.6780 5.6780 5.7898 5.7898 5.8482 5.8482 6.0638 6.0638 6.1271 6.1271 6.2697 6.2697 6.3369 6.3369 6.4484 6.4484 6.5644 6.5644 6.6431 6.6431 6.6718 6.6718 7.1660 7.1660 7.2075 7.2075 7.3982 7.3982 7.4665 7.4665 7.8362 7.8362 7.8560 7.8560 8.2331 8.2331 8.2693 8.2693 9.4539 9.4539 9.5530 9.5530 10.2018 10.2018 10.2890 10.2890 10.7951 10.7951 10.8885 10.8885 11.2989 11.2989 11.3486 11.3486 11.7338 11.7338 11.8637 11.8637 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 0.9999 0.9999 0.9073 0.9073 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 9.5840 ev ! total energy = -416.42607008 Ry Harris-Foulkes estimate = -416.42606975 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -19.67443067 Ry hartree contribution = 73.23181328 Ry xc contribution = -150.32200102 Ry ewald contribution = -319.66097466 Ry smearing contrib. (-TS) = -0.00047701 Ry convergence has been achieved in 11 iterations Writing output data file SbTePd.save init_run : 9.05s CPU 23.42s WALL ( 1 calls) electrons : 141.21s CPU 146.55s WALL ( 1 calls) Called by init_run: wfcinit : 3.99s CPU 4.48s WALL ( 1 calls) potinit : 0.67s CPU 2.71s WALL ( 1 calls) Called by electrons: c_bands : 104.36s CPU 105.86s WALL ( 12 calls) sum_band : 21.29s CPU 22.25s WALL ( 12 calls) v_of_rho : 0.62s CPU 1.90s WALL ( 12 calls) v_h : 0.16s CPU 0.17s WALL ( 12 calls) v_xc : 0.45s CPU 1.12s WALL ( 12 calls) newd : 15.73s CPU 16.01s WALL ( 12 calls) mix_rho : 0.56s CPU 1.65s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.26s WALL ( 275 calls) cegterg : 99.61s CPU 100.88s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.10s WALL ( 132 calls) addusdens : 6.69s CPU 6.75s WALL ( 12 calls) Called by *egterg: h_psi : 49.04s CPU 49.64s WALL ( 455 calls) s_psi : 9.72s CPU 9.86s WALL ( 455 calls) g_psi : 0.10s CPU 0.11s WALL ( 312 calls) cdiaghg : 25.81s CPU 25.92s WALL ( 433 calls) cegterg:over : 7.99s CPU 7.96s WALL ( 312 calls) cegterg:upda : 2.18s CPU 2.24s WALL ( 312 calls) cegterg:last : 1.26s CPU 1.28s WALL ( 132 calls) Called by h_psi: h_psi:vloc : 29.20s CPU 29.54s WALL ( 455 calls) h_psi:vnl : 19.76s CPU 19.98s WALL ( 455 calls) add_vuspsi : 8.07s CPU 8.30s WALL ( 455 calls) General routines calbec : 15.98s CPU 15.90s WALL ( 587 calls) fft : 1.00s CPU 2.33s WALL ( 366 calls) ffts : 0.10s CPU 0.21s WALL ( 96 calls) fftw : 30.47s CPU 30.95s WALL ( 164904 calls) interpolate : 0.34s CPU 0.44s WALL ( 96 calls) Parallel routines fft_scatter : 21.23s CPU 22.74s WALL ( 165366 calls) PWSCF : 2m38.27s CPU 3m38.11s WALL This run was terminated on: 7:24:32 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=