Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20: 5:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 92 36 10 5364 1319 188 Max 93 37 11 5369 1357 193 Sum 6667 2639 723 386405 96387 13771 bravais-lattice index = 14 lattice parameter (alat) = 14.4076 a.u. unit-cell volume = 2620.5282 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.407649 celldm(2)= 0.951575 celldm(3)= 0.959183 celldm(4)= 0.280047 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 0.951575 0.000000 ) a(3) = ( 0.000000 0.268616 0.920802 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.050889 -0.306565 ) b(3) = ( 0.000000 0.000000 1.086010 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Te 6.00 127.60000 Te( 1.00) I 7.00 126.90450 I( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4757876 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [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 ) ( -0.4757876 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3620032), wk = 0.0740741 k( 3) = ( 0.0000000 0.3502963 -0.1021883), wk = 0.0740741 k( 4) = ( 0.0000000 0.3502963 0.2598149), wk = 0.0740741 k( 5) = ( 0.0000000 0.3502963 -0.4641915), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3620032), wk = 0.1481481 k( 8) = ( 0.3333333 0.3502963 -0.1021883), wk = 0.1481481 k( 9) = ( 0.3333333 0.3502963 0.2598149), wk = 0.1481481 k( 10) = ( 0.3333333 0.3502963 -0.4641915), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 386405 G-vectors FFT dimensions: ( 96, 90, 96) Smooth grid: 96387 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 342, 116) NL pseudopotentials 1.06 Mb ( 171, 408) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.04 Mb ( 5369) G-vector shells 0.04 Mb ( 5223) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.42 Mb ( 342, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 95.99838, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 68.0 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.41E-04, avg # of iterations = 2.6 total cpu time spent up to now is 24.2 secs total energy = -587.73454907 Ry Harris-Foulkes estimate = -588.38933238 Ry estimated scf accuracy < 0.84093448 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-04, avg # of iterations = 3.2 total cpu time spent up to now is 32.9 secs total energy = -587.72959438 Ry Harris-Foulkes estimate = -588.78769272 Ry estimated scf accuracy < 2.53822776 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.1 secs total energy = -588.18638896 Ry Harris-Foulkes estimate = -588.21096916 Ry estimated scf accuracy < 0.04590736 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-05, avg # of iterations = 3.4 total cpu time spent up to now is 49.4 secs total energy = -588.20580175 Ry Harris-Foulkes estimate = -588.20906741 Ry estimated scf accuracy < 0.00775628 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-06, avg # of iterations = 2.1 total cpu time spent up to now is 56.7 secs total energy = -588.20717144 Ry Harris-Foulkes estimate = -588.20766401 Ry estimated scf accuracy < 0.00094391 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-07, avg # of iterations = 2.5 total cpu time spent up to now is 64.0 secs total energy = -588.20744116 Ry Harris-Foulkes estimate = -588.20746900 Ry estimated scf accuracy < 0.00006313 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-08, avg # of iterations = 4.0 total cpu time spent up to now is 74.2 secs total energy = -588.20747619 Ry Harris-Foulkes estimate = -588.20748061 Ry estimated scf accuracy < 0.00001190 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 80.6 secs total energy = -588.20747668 Ry Harris-Foulkes estimate = -588.20747753 Ry estimated scf accuracy < 0.00000200 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 3.4 total cpu time spent up to now is 88.8 secs total energy = -588.20747733 Ry Harris-Foulkes estimate = -588.20747735 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-11, avg # of iterations = 3.2 total cpu time spent up to now is 97.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12027 PWs) bands (ev): -7.0639 -7.0639 -6.2705 -6.2705 -6.0956 -6.0956 -6.0213 -6.0213 -5.8621 -5.8621 -5.8106 -5.8106 -5.1742 -5.1742 -5.1082 -5.1082 -0.3542 -0.3542 -0.1761 -0.1761 -0.1312 -0.1312 -0.0336 -0.0336 0.3355 0.3355 0.4603 0.4603 0.5807 0.5807 0.7722 0.7722 0.9055 0.9055 0.9575 0.9575 1.0754 1.0754 1.2011 1.2011 1.2959 1.2959 1.4325 1.4325 1.5494 1.5494 1.8196 1.8196 1.8771 1.8771 2.1053 2.1053 2.1646 2.1646 2.4217 2.4217 2.4302 2.4302 2.5258 2.5258 2.5963 2.5963 2.9917 2.9917 3.0702 3.0702 3.3660 3.3660 3.4733 3.4733 3.5940 3.5940 3.7884 3.7884 4.0533 4.0533 4.0729 4.0729 4.2398 4.2398 4.4125 4.4125 4.6148 4.6148 4.8210 4.8210 4.8421 4.8421 4.9961 4.9961 5.6848 5.6848 5.7305 5.7305 5.8665 5.8665 7.2120 7.2120 7.3876 7.3876 7.5569 7.5569 7.6291 7.6291 8.7787 8.7787 8.9601 8.9601 9.1240 9.1240 9.7447 9.7447 10.0399 10.0399 10.7167 10.7167 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 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 = 0.0000 0.0000 0.3620 ( 12037 PWs) bands (ev): -6.9373 -6.9373 -6.3428 -6.3428 -6.2299 -6.2299 -6.0467 -6.0467 -5.8213 -5.8213 -5.7909 -5.7909 -5.1865 -5.1865 -5.0815 -5.0815 -0.3462 -0.3462 -0.3159 -0.3159 -0.1173 -0.1173 -0.0604 -0.0604 0.2910 0.2910 0.3499 0.3499 0.6118 0.6118 0.7157 0.7157 0.8843 0.8843 1.0051 1.0051 1.1047 1.1047 1.1513 1.1513 1.4029 1.4029 1.5478 1.5478 1.6513 1.6513 1.7927 1.7927 2.1273 2.1273 2.1728 2.1728 2.3724 2.3724 2.4463 2.4463 2.4876 2.4876 2.5968 2.5968 2.7058 2.7058 2.9428 2.9428 3.0686 3.0686 3.3684 3.3684 3.4687 3.4687 3.5694 3.5694 3.6734 3.6734 3.9978 3.9978 4.1086 4.1086 4.1789 4.1789 4.2621 4.2621 4.6567 4.6567 4.8275 4.8275 4.9457 4.9457 5.1155 5.1155 5.1859 5.1859 5.4228 5.4228 5.7900 5.7900 6.9241 6.9241 7.2351 7.2351 7.4077 7.4077 7.8453 7.8453 8.9257 8.9257 9.4969 9.4969 9.5946 9.5946 9.8176 9.8176 10.1320 10.1320 10.7583 10.7583 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 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 = 0.0000 0.3503-0.1022 ( 12051 PWs) bands (ev): -6.8711 -6.8711 -6.4037 -6.4037 -6.2074 -6.2074 -6.1393 -6.1393 -5.8468 -5.8468 -5.8098 -5.8098 -5.0772 -5.0772 -5.0631 -5.0631 -0.3761 -0.3761 -0.3227 -0.3227 -0.0733 -0.0733 -0.0270 -0.0270 0.2479 0.2479 0.3436 0.3436 0.5615 0.5615 0.7177 0.7177 0.9763 0.9763 1.0484 1.0484 1.0771 1.0771 1.1346 1.1346 1.4281 1.4281 1.5417 1.5417 1.7559 1.7559 1.8617 1.8617 2.0306 2.0306 2.2398 2.2398 2.2956 2.2956 2.3811 2.3811 2.4478 2.4478 2.5529 2.5529 2.6249 2.6249 2.7792 2.7792 3.0045 3.0045 3.2048 3.2048 3.3693 3.3693 3.5217 3.5217 3.9565 3.9565 4.0518 4.0518 4.1868 4.1868 4.4175 4.4175 4.5336 4.5336 4.5900 4.5900 4.7872 4.7872 4.8756 4.8756 5.0494 5.0494 5.3013 5.3013 5.5032 5.5032 5.6399 5.6399 7.0650 7.0650 7.2126 7.2126 7.4311 7.4311 7.6649 7.6649 9.0720 9.0720 9.2848 9.2848 9.4014 9.4014 9.7571 9.7571 10.1916 10.1916 10.2472 10.2472 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 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 = 0.0000 0.3503 0.2598 ( 12030 PWs) bands (ev): -6.7669 -6.7669 -6.3712 -6.3712 -6.3333 -6.3333 -6.0962 -6.0962 -5.9670 -5.9670 -5.7614 -5.7614 -5.0824 -5.0824 -5.0738 -5.0738 -0.4147 -0.4147 -0.3503 -0.3503 -0.0959 -0.0959 -0.0293 -0.0293 0.2021 0.2021 0.3015 0.3015 0.5722 0.5722 0.7548 0.7548 1.0054 1.0054 1.0672 1.0672 1.1226 1.1226 1.1915 1.1915 1.4090 1.4090 1.5841 1.5841 1.7465 1.7465 1.8701 1.8701 2.0491 2.0491 2.1732 2.1732 2.3024 2.3024 2.3178 2.3178 2.4753 2.4753 2.5663 2.5663 2.6913 2.6913 2.7897 2.7897 2.9782 2.9782 3.1370 3.1370 3.4576 3.4576 3.7290 3.7290 3.8627 3.8627 4.0046 4.0046 4.3039 4.3039 4.4003 4.4003 4.5333 4.5333 4.7491 4.7491 4.8686 4.8686 5.0078 5.0078 5.1926 5.1926 5.3079 5.3079 5.4757 5.4757 5.7139 5.7139 6.9166 6.9166 7.2112 7.2112 7.3026 7.3026 7.4270 7.4270 8.9778 8.9778 9.2029 9.2029 9.3742 9.3742 9.5063 9.5063 9.5647 9.5647 10.0489 10.0489 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 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 = 0.0000 0.3503-0.4642 ( 12042 PWs) bands (ev): -6.7517 -6.7517 -6.3233 -6.3233 -6.2780 -6.2780 -6.2578 -6.2578 -5.9016 -5.9016 -5.8082 -5.8082 -5.0975 -5.0975 -5.0446 -5.0446 -0.4024 -0.4024 -0.3468 -0.3468 -0.0893 -0.0893 -0.0576 -0.0576 0.3104 0.3104 0.3926 0.3926 0.5862 0.5862 0.7616 0.7616 0.9263 0.9263 1.0600 1.0600 1.1164 1.1164 1.1661 1.1661 1.4329 1.4329 1.5244 1.5244 1.7516 1.7516 1.8695 1.8695 2.0131 2.0131 2.2261 2.2261 2.3224 2.3224 2.3716 2.3716 2.4491 2.4491 2.5966 2.5966 2.6181 2.6181 2.8089 2.8089 2.8624 2.8624 3.1198 3.1198 3.2992 3.2992 3.6465 3.6465 3.8503 3.8503 4.1192 4.1192 4.3637 4.3637 4.4917 4.4917 4.5890 4.5890 4.7080 4.7080 4.9232 4.9232 4.9618 4.9618 5.1458 5.1458 5.3906 5.3906 5.4654 5.4654 5.6518 5.6518 6.7805 6.7805 6.9740 6.9740 7.3504 7.3504 7.5356 7.5356 8.9784 8.9784 9.0190 9.0190 9.3545 9.3545 9.9243 9.9243 9.9346 9.9346 10.2930 10.2930 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 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 = 0.3333-0.0000-0.0000 ( 12038 PWs) bands (ev): -6.8911 -6.8911 -6.4877 -6.4877 -6.0673 -6.0673 -6.0351 -6.0351 -5.8976 -5.8976 -5.8825 -5.8825 -5.1127 -5.1127 -5.0533 -5.0533 -0.2693 -0.2693 -0.1446 -0.1446 -0.0441 -0.0441 0.0152 0.0152 0.3568 0.3568 0.3933 0.3933 0.5846 0.5846 0.6857 0.6857 0.8416 0.8416 0.9025 0.9025 1.0373 1.0373 1.1372 1.1372 1.3573 1.3573 1.4250 1.4250 1.6623 1.6623 1.7148 1.7148 2.0066 2.0066 2.0946 2.0946 2.1394 2.1394 2.2244 2.2244 2.4533 2.4533 2.5448 2.5448 2.6253 2.6253 2.8500 2.8500 2.9908 2.9908 3.1584 3.1584 3.4556 3.4556 3.8125 3.8125 4.0089 4.0089 4.0525 4.0525 4.2813 4.2813 4.3890 4.3890 4.5832 4.5832 4.7418 4.7418 4.8968 4.8968 5.0362 5.0362 5.1846 5.1846 5.3806 5.3806 5.7358 5.7358 5.8208 5.8208 6.7171 6.7171 7.1123 7.1123 7.2153 7.2153 7.3246 7.3246 8.9434 8.9434 8.9753 8.9753 9.4388 9.4388 9.5069 9.5069 10.1942 10.1942 10.7574 10.7577 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 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 = 0.3333-0.0000 0.3620 ( 12048 PWs) bands (ev): -6.7647 -6.7647 -6.3815 -6.3815 -6.2878 -6.2878 -6.1539 -6.1539 -5.8889 -5.8889 -5.8301 -5.8301 -5.1218 -5.1218 -5.0439 -5.0439 -0.2894 -0.2894 -0.2014 -0.2014 -0.1278 -0.1278 -0.0428 -0.0428 0.3014 0.3014 0.3777 0.3777 0.6691 0.6691 0.7113 0.7113 0.8881 0.8881 0.9459 0.9459 1.0571 1.0571 1.1309 1.1309 1.4666 1.4666 1.5858 1.5858 1.7121 1.7121 1.7879 1.7879 1.9805 1.9805 2.1265 2.1265 2.1976 2.1976 2.2824 2.2824 2.5333 2.5333 2.5973 2.5973 2.6870 2.6870 2.8554 2.8554 3.0489 3.0489 3.3464 3.3464 3.5738 3.5738 3.7083 3.7083 3.7700 3.7700 3.9421 3.9421 4.0538 4.0538 4.1929 4.1929 4.5498 4.5498 4.7807 4.7807 4.8957 4.8957 5.0105 5.0105 5.1176 5.1176 5.2774 5.2774 5.5032 5.5032 5.6402 5.6402 6.8254 6.8254 7.0090 7.0090 7.2238 7.2238 7.4910 7.4910 8.9231 8.9231 9.1985 9.1985 9.6489 9.6489 9.8307 9.8307 10.2209 10.2209 10.7551 10.7551 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 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 = 0.3333 0.3503-0.1022 ( 12057 PWs) bands (ev): -6.7232 -6.7232 -6.3938 -6.3938 -6.3255 -6.3255 -6.1898 -6.1898 -5.8526 -5.8526 -5.8312 -5.8312 -5.1042 -5.1042 -5.0601 -5.0601 -0.2389 -0.2389 -0.1990 -0.1990 -0.0311 -0.0311 0.0104 0.0104 0.2910 0.2910 0.3900 0.3900 0.5366 0.5366 0.7008 0.7008 0.8725 0.8725 0.9628 0.9628 1.0365 1.0365 1.0860 1.0860 1.4450 1.4450 1.5520 1.5520 1.6876 1.6876 1.8105 1.8105 2.0066 2.0066 2.0598 2.0598 2.1921 2.1921 2.2537 2.2537 2.5333 2.5333 2.6177 2.6177 2.8395 2.8395 2.9285 2.9285 3.0582 3.0582 3.2462 3.2462 3.6011 3.6011 3.7212 3.7212 3.8664 3.8664 4.0120 4.0120 4.1203 4.1203 4.2552 4.2552 4.4325 4.4325 4.5849 4.5849 4.7614 4.7614 4.9450 4.9450 5.0646 5.0646 5.2591 5.2591 5.5066 5.5066 5.6175 5.6175 6.9240 6.9240 7.0212 7.0212 7.2874 7.2874 7.5163 7.5163 9.0869 9.0869 9.3482 9.3482 9.6014 9.6014 9.7534 9.7534 10.2621 10.2621 10.4458 10.4458 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 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 = 0.3333 0.3503 0.2598 ( 12044 PWs) bands (ev): -6.6094 -6.6094 -6.3530 -6.3530 -6.3347 -6.3347 -6.2411 -6.2411 -5.9739 -5.9739 -5.8324 -5.8324 -5.1079 -5.1079 -5.0674 -5.0674 -0.2871 -0.2871 -0.2145 -0.2145 -0.0830 -0.0830 -0.0206 -0.0206 0.2864 0.2864 0.3994 0.3994 0.5445 0.5445 0.7307 0.7307 0.8979 0.8979 0.9629 0.9629 1.0551 1.0551 1.1095 1.1095 1.4834 1.4834 1.5610 1.5610 1.7185 1.7185 1.8395 1.8395 2.0127 2.0127 2.0758 2.0758 2.2275 2.2275 2.2930 2.2930 2.4924 2.4924 2.6096 2.6096 2.7934 2.7934 2.9013 2.9013 3.1404 3.1404 3.3272 3.3272 3.5581 3.5581 3.6753 3.6753 3.8985 3.8985 4.0047 4.0047 4.1013 4.1013 4.2879 4.2879 4.6119 4.6119 4.6793 4.6793 4.7852 4.7852 4.9877 4.9877 5.1312 5.1312 5.2653 5.2653 5.4376 5.4376 5.6699 5.6699 6.9050 6.9050 7.0516 7.0516 7.2752 7.2752 7.5059 7.5059 8.9785 8.9785 9.1354 9.1354 9.2382 9.2382 9.5198 9.5198 9.9501 9.9501 10.2312 10.2312 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 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 = 0.3333 0.3503-0.4642 ( 12055 PWs) bands (ev): -6.6245 -6.6245 -6.3883 -6.3883 -6.2167 -6.2167 -6.1893 -6.1893 -5.9947 -5.9947 -5.9597 -5.9597 -5.1069 -5.1069 -5.0573 -5.0573 -0.2670 -0.2670 -0.2114 -0.2114 -0.0254 -0.0254 0.0291 0.0291 0.3320 0.3320 0.4037 0.4037 0.6049 0.6049 0.7521 0.7521 0.8675 0.8675 0.9687 0.9687 1.0253 1.0253 1.1124 1.1124 1.4223 1.4223 1.5639 1.5639 1.6853 1.6853 1.7720 1.7720 2.0166 2.0166 2.0904 2.0904 2.1900 2.1900 2.2757 2.2757 2.5154 2.5154 2.6222 2.6222 2.7871 2.7871 2.8498 2.8498 3.1355 3.1355 3.1961 3.1961 3.5228 3.5228 3.6374 3.6374 3.8284 3.8284 3.9900 3.9900 4.2289 4.2289 4.3746 4.3746 4.5462 4.5462 4.7220 4.7220 4.8861 4.8861 5.0323 5.0323 5.0949 5.0949 5.2410 5.2410 5.5056 5.5056 5.5894 5.5894 6.8831 6.8831 7.0385 7.0385 7.1923 7.1923 7.3686 7.3686 8.8589 8.8589 9.1472 9.1472 9.2958 9.2958 9.7077 9.7077 10.2041 10.2041 10.6309 10.6310 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 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 the Fermi energy is 6.3164 ev ! total energy = -588.20747736 Ry Harris-Foulkes estimate = -588.20747736 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -124.99010775 Ry hartree contribution = 124.43403057 Ry xc contribution = -256.50772658 Ry ewald contribution = -331.14367361 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file TeAuI.save init_run : 3.19s CPU 3.41s WALL ( 1 calls) electrons : 83.35s CPU 89.34s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 2.04s WALL ( 1 calls) potinit : 0.18s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 67.39s CPU 67.94s WALL ( 11 calls) sum_band : 12.28s CPU 13.70s WALL ( 11 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.18s CPU 0.19s WALL ( 11 calls) newd : 3.29s CPU 4.91s WALL ( 11 calls) mix_rho : 0.16s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 230 calls) cegterg : 64.72s CPU 65.18s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.57s WALL ( 110 calls) addusdens : 2.57s CPU 3.94s WALL ( 11 calls) Called by *egterg: h_psi : 41.91s CPU 42.30s WALL ( 443 calls) s_psi : 4.34s CPU 4.41s WALL ( 443 calls) g_psi : 0.04s CPU 0.05s WALL ( 323 calls) cdiaghg : 13.30s CPU 13.34s WALL ( 423 calls) cegterg:over : 2.99s CPU 2.98s WALL ( 323 calls) cegterg:upda : 1.55s CPU 1.60s WALL ( 323 calls) cegterg:last : 0.68s CPU 0.64s WALL ( 110 calls) cdiaghg:chol : 0.49s CPU 0.54s WALL ( 423 calls) cdiaghg:inve : 0.37s CPU 0.41s WALL ( 423 calls) cdiaghg:para : 1.02s CPU 0.92s WALL ( 846 calls) Called by h_psi: h_psi:vloc : 33.86s CPU 34.31s WALL ( 443 calls) h_psi:vnl : 7.94s CPU 7.90s WALL ( 443 calls) add_vuspsi : 3.99s CPU 3.94s WALL ( 443 calls) General routines calbec : 5.20s CPU 5.21s WALL ( 553 calls) fft : 0.63s CPU 0.63s WALL ( 335 calls) ffts : 0.04s CPU 0.05s WALL ( 88 calls) fftw : 37.93s CPU 38.38s WALL ( 173932 calls) interpolate : 0.20s CPU 0.19s WALL ( 88 calls) Parallel routines fft_scatter : 27.80s CPU 28.10s WALL ( 174355 calls) PWSCF : 1m32.72s CPU 1m41.64s WALL This run was terminated on: 20: 7:20 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=