Program PWSCF v.5.1.1 starts on 18Nov2015 at 8: 8:21 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 121 61 17 3749 1343 203 Max 122 62 19 3752 1368 204 Sum 5839 2941 847 180077 65025 9767 bravais-lattice index = 14 lattice parameter (alat) = 14.5122 a.u. unit-cell volume = 1322.3980 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 14.512151 celldm(2)= 1.000000 celldm(3)= 0.499616 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 0.499616 ) 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 2.001538 ) PseudoPot. # 1 for Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 Fe 8.00 55.84500 Fe( 1.00) Te 6.00 127.60000 Te( 1.00) Sc 11.00 44.95590 Sc( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2859340), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5718679), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8578019), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2859340), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5718679), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8578019), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2859340), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5718679), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8578019), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2859340), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5718679), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8578019), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 180077 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 65025 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 360, 104) NL pseudopotentials 0.74 Mb ( 180, 270) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3751) G-vector shells 0.01 Mb ( 1813) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.29 Mb ( 360, 416) Each subspace H/S matrix 2.64 Mb ( 416, 416) Each matrix 0.86 Mb ( 270, 2, 104) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 85.98365, renormalised to 86.00000 Starting wfc are 154 randomized atomic wfcs total cpu time spent up to now is 46.3 secs per-process dynamical memory: 71.4 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 65.7 secs total energy = -679.74836588 Ry Harris-Foulkes estimate = -681.97190686 Ry estimated scf accuracy < 4.55997002 Ry iteration # 2 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.30E-03, avg # of iterations = 7.1 total cpu time spent up to now is 100.2 secs total energy = -680.12333113 Ry Harris-Foulkes estimate = -686.30973376 Ry estimated scf accuracy < 46.91274700 Ry iteration # 3 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.30E-03, avg # of iterations = 6.8 total cpu time spent up to now is 127.1 secs total energy = -681.72743538 Ry Harris-Foulkes estimate = -681.73482863 Ry estimated scf accuracy < 2.11148036 Ry iteration # 4 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-03, avg # of iterations = 1.2 total cpu time spent up to now is 141.4 secs total energy = -681.76348400 Ry Harris-Foulkes estimate = -681.75052335 Ry estimated scf accuracy < 1.79256400 Ry iteration # 5 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 1.0 total cpu time spent up to now is 154.5 secs total energy = -681.65953893 Ry Harris-Foulkes estimate = -681.78481324 Ry estimated scf accuracy < 3.30266786 Ry iteration # 6 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 1.4 total cpu time spent up to now is 171.0 secs total energy = -681.65288148 Ry Harris-Foulkes estimate = -681.71117179 Ry estimated scf accuracy < 1.62117272 Ry iteration # 7 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 1.0 total cpu time spent up to now is 184.1 secs total energy = -681.66941869 Ry Harris-Foulkes estimate = -681.68432825 Ry estimated scf accuracy < 0.30653652 Ry iteration # 8 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 5.9 total cpu time spent up to now is 206.7 secs total energy = -681.71945360 Ry Harris-Foulkes estimate = -681.71812856 Ry estimated scf accuracy < 0.05166254 Ry iteration # 9 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-05, avg # of iterations = 8.7 total cpu time spent up to now is 238.3 secs total energy = -681.72200654 Ry Harris-Foulkes estimate = -681.72567851 Ry estimated scf accuracy < 0.07655932 Ry iteration # 10 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-05, avg # of iterations = 1.3 total cpu time spent up to now is 251.8 secs total energy = -681.71083819 Ry Harris-Foulkes estimate = -681.72259674 Ry estimated scf accuracy < 0.05945133 Ry iteration # 11 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-05, avg # of iterations = 2.0 total cpu time spent up to now is 266.5 secs total energy = -681.71115508 Ry Harris-Foulkes estimate = -681.71427316 Ry estimated scf accuracy < 0.02859205 Ry iteration # 12 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 5.7 total cpu time spent up to now is 286.2 secs total energy = -681.71207407 Ry Harris-Foulkes estimate = -681.71287352 Ry estimated scf accuracy < 0.00790506 Ry iteration # 13 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.19E-06, avg # of iterations = 9.1 total cpu time spent up to now is 325.3 secs total energy = -681.71373311 Ry Harris-Foulkes estimate = -681.71379015 Ry estimated scf accuracy < 0.00216022 Ry iteration # 14 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 4.9 total cpu time spent up to now is 344.3 secs total energy = -681.71460926 Ry Harris-Foulkes estimate = -681.71389175 Ry estimated scf accuracy < 0.00193524 Ry iteration # 15 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 7.6 total cpu time spent up to now is 379.2 secs total energy = -681.71225125 Ry Harris-Foulkes estimate = -681.71567572 Ry estimated scf accuracy < 0.02384770 Ry iteration # 16 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 8.8 total cpu time spent up to now is 416.6 secs total energy = -681.71383207 Ry Harris-Foulkes estimate = -681.71386453 Ry estimated scf accuracy < 0.00091903 Ry iteration # 17 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 5.5 total cpu time spent up to now is 436.3 secs total energy = -681.71351631 Ry Harris-Foulkes estimate = -681.71394158 Ry estimated scf accuracy < 0.00204055 Ry iteration # 18 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 3.7 total cpu time spent up to now is 453.8 secs total energy = -681.71361379 Ry Harris-Foulkes estimate = -681.71365132 Ry estimated scf accuracy < 0.00048866 Ry iteration # 19 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.68E-07, avg # of iterations = 2.1 total cpu time spent up to now is 469.5 secs total energy = -681.71364658 Ry Harris-Foulkes estimate = -681.71364552 Ry estimated scf accuracy < 0.00013454 Ry iteration # 20 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.6 total cpu time spent up to now is 489.5 secs total energy = -681.71367651 Ry Harris-Foulkes estimate = -681.71367439 Ry estimated scf accuracy < 0.00017396 Ry iteration # 21 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 1.1 total cpu time spent up to now is 502.8 secs total energy = -681.71362853 Ry Harris-Foulkes estimate = -681.71368004 Ry estimated scf accuracy < 0.00018591 Ry iteration # 22 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 5.1 total cpu time spent up to now is 524.3 secs total energy = -681.71365490 Ry Harris-Foulkes estimate = -681.71366120 Ry estimated scf accuracy < 0.00004852 Ry iteration # 23 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 4.9 total cpu time spent up to now is 542.8 secs total energy = -681.71365206 Ry Harris-Foulkes estimate = -681.71365930 Ry estimated scf accuracy < 0.00003541 Ry iteration # 24 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 2.3 total cpu time spent up to now is 557.5 secs total energy = -681.71365344 Ry Harris-Foulkes estimate = -681.71365447 Ry estimated scf accuracy < 0.00000883 Ry iteration # 25 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 5.8 total cpu time spent up to now is 581.5 secs total energy = -681.71365494 Ry Harris-Foulkes estimate = -681.71365561 Ry estimated scf accuracy < 0.00000728 Ry iteration # 26 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-09, avg # of iterations = 1.1 total cpu time spent up to now is 594.7 secs total energy = -681.71365471 Ry Harris-Foulkes estimate = -681.71365529 Ry estimated scf accuracy < 0.00000525 Ry iteration # 27 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.10E-09, avg # of iterations = 6.1 total cpu time spent up to now is 623.8 secs total energy = -681.71365601 Ry Harris-Foulkes estimate = -681.71365776 Ry estimated scf accuracy < 0.00002447 Ry iteration # 28 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.10E-09, avg # of iterations = 1.0 total cpu time spent up to now is 636.9 secs total energy = -681.71365756 Ry Harris-Foulkes estimate = -681.71365619 Ry estimated scf accuracy < 0.00002573 Ry iteration # 29 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.10E-09, avg # of iterations = 3.3 total cpu time spent up to now is 654.0 secs total energy = -681.71365287 Ry Harris-Foulkes estimate = -681.71365814 Ry estimated scf accuracy < 0.00003005 Ry iteration # 30 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.10E-09, avg # of iterations = 5.5 total cpu time spent up to now is 676.2 secs total energy = -681.71365348 Ry Harris-Foulkes estimate = -681.71365425 Ry estimated scf accuracy < 0.00000516 Ry iteration # 31 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.00E-09, avg # of iterations = 4.8 total cpu time spent up to now is 695.5 secs total energy = -681.71365388 Ry Harris-Foulkes estimate = -681.71365401 Ry estimated scf accuracy < 0.00000061 Ry iteration # 32 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-10, avg # of iterations = 6.3 total cpu time spent up to now is 723.3 secs total energy = -681.71365424 Ry Harris-Foulkes estimate = -681.71365430 Ry estimated scf accuracy < 0.00000044 Ry iteration # 33 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.13E-10, avg # of iterations = 1.0 total cpu time spent up to now is 736.4 secs total energy = -681.71365423 Ry Harris-Foulkes estimate = -681.71365426 Ry estimated scf accuracy < 0.00000015 Ry iteration # 34 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 5.5 total cpu time spent up to now is 759.6 secs total energy = -681.71365425 Ry Harris-Foulkes estimate = -681.71365427 Ry estimated scf accuracy < 0.00000008 Ry iteration # 35 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.36E-11, avg # of iterations = 1.3 total cpu time spent up to now is 775.7 secs total energy = -681.71365425 Ry Harris-Foulkes estimate = -681.71365426 Ry estimated scf accuracy < 0.00000003 Ry iteration # 36 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 5.9 total cpu time spent up to now is 802.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8129 PWs) bands (ev): -39.0906 -39.0906 -39.0878 -39.0878 -39.0878 -39.0878 -38.5674 -38.5674 -38.5456 -38.5456 -38.5455 -38.5455 -18.0800 -18.0800 -18.0712 -18.0712 -18.0697 -18.0697 -17.6533 -17.6533 -17.6247 -17.6247 -17.6036 -17.6036 -17.5783 -17.5783 -17.5647 -17.5647 -17.5517 -17.5517 -17.4957 -17.4957 -17.4775 -17.4775 -17.4703 -17.4703 -17.1095 -17.1095 -17.1053 -17.1053 -17.0160 -17.0160 -16.9869 -16.9869 -16.9772 -16.9772 -16.9752 -16.9752 -2.1002 -2.1002 -1.5878 -1.5878 5.0704 5.0704 5.3811 5.3811 6.1375 6.1375 6.4930 6.4930 6.5136 6.5136 8.1432 8.1432 8.6122 8.6122 8.6393 8.6393 9.0852 9.0852 9.1091 9.1091 9.2828 9.2828 9.3280 9.3280 9.4746 9.4746 9.5199 9.5199 9.7123 9.7123 10.9490 10.9490 10.9816 10.9816 11.5440 11.5440 11.5826 11.5826 11.5849 11.5849 11.7412 11.7412 11.9084 11.9084 11.9135 11.9135 11.9360 11.9360 11.9415 11.9415 12.2421 12.2422 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2859 ( 8159 PWs) bands (ev): -39.0899 -39.0899 -39.0873 -39.0873 -39.0873 -39.0873 -38.5671 -38.5671 -38.5452 -38.5452 -38.5452 -38.5452 -18.0815 -18.0815 -18.0734 -18.0734 -18.0719 -18.0719 -17.6497 -17.6497 -17.6495 -17.6232 -17.6062 -17.6062 -17.5887 -17.5879 -17.5879 -17.5535 -17.5535 -17.5282 -17.5118 -17.4850 -17.4850 -17.4763 -17.4681 -17.4681 -17.1109 -17.1109 -17.1023 -17.1023 -17.0218 -17.0176 -16.9904 -16.9904 -16.9822 -16.9822 -16.9806 -16.9777 -1.9770 -1.9770 -1.5161 -1.5161 5.2084 5.2084 5.5320 5.5355 6.1683 6.1683 6.5752 6.5787 6.6414 6.6414 7.5414 7.5414 7.5724 7.5724 8.8884 8.8884 9.0832 9.0832 9.1231 9.1309 9.2758 9.2953 9.3235 9.3235 9.6377 9.6377 9.6700 9.6845 9.9670 9.9670 10.7539 10.7539 10.7681 10.7746 11.3839 11.3949 11.3949 11.4040 11.4098 11.4098 11.5876 11.5876 11.6027 11.6043 11.8313 11.8313 12.0956 12.0956 12.0992 12.1085 12.1160 12.1160 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 0.2228 0.2228 0.0917 0.0589 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 0.5719 ( 8146 PWs) bands (ev): -39.0882 -39.0882 -39.0862 -39.0862 -39.0862 -39.0862 -38.5666 -38.5666 -38.5443 -38.5443 -38.5443 -38.5443 -18.0855 -18.0855 -18.0819 -18.0819 -18.0737 -18.0737 -17.6762 -17.6602 -17.6429 -17.6429 -17.6135 -17.6135 -17.6041 -17.6041 -17.5720 -17.5586 -17.5586 -17.5247 -17.4968 -17.4968 -17.4965 -17.4684 -17.4684 -17.4635 -17.1127 -17.1127 -17.0977 -17.0977 -17.0310 -17.0255 -16.9989 -16.9989 -16.9963 -16.9963 -16.9851 -16.9814 -1.6679 -1.6679 -1.3415 -1.3415 5.5145 5.5145 5.7415 5.7415 5.8999 5.9058 6.4548 6.4548 6.5602 6.5602 6.7461 6.7517 7.3769 7.3769 9.0993 9.0993 9.1315 9.1458 9.1931 9.1931 9.2187 9.2401 9.2565 9.2565 9.9665 9.9665 10.1040 10.1040 10.1292 10.1459 10.4943 10.4995 10.4995 10.5017 10.9095 10.9398 10.9541 10.9541 11.0306 11.0306 11.3465 11.3465 11.3614 11.3628 11.8432 11.8432 11.9059 11.9059 12.0369 12.0369 12.0530 12.0551 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8578 ( 8134 PWs) bands (ev): -39.0868 -39.0868 -39.0853 -39.0853 -39.0853 -39.0853 -38.5661 -38.5661 -38.5436 -38.5436 -38.5436 -38.5436 -18.0892 -18.0892 -18.0892 -18.0892 -18.0755 -18.0755 -17.6920 -17.6870 -17.6402 -17.6402 -17.6265 -17.6265 -17.6038 -17.6038 -17.5647 -17.5647 -17.5517 -17.5355 -17.5050 -17.5050 -17.4751 -17.4698 -17.4698 -17.4630 -17.1139 -17.1139 -17.0954 -17.0954 -17.0365 -17.0340 -17.0088 -17.0088 -17.0036 -17.0036 -16.9872 -16.9855 -1.3757 -1.3757 -1.1851 -1.1851 4.8637 4.8637 5.5695 5.5695 6.0690 6.0690 6.2046 6.2078 6.6131 6.6131 6.9805 6.9834 8.0747 8.0747 9.0345 9.0349 9.0647 9.0647 9.1138 9.1138 9.1564 9.1578 9.2280 9.2280 9.8413 9.8413 10.2873 10.2885 10.2911 10.2911 10.5099 10.5189 10.5616 10.5616 10.5907 10.5907 10.9537 10.9537 10.9581 10.9763 11.2176 11.2176 11.2338 11.2350 11.5692 11.5692 11.5894 11.5954 11.6698 11.6698 12.0977 12.0977 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8151 PWs) bands (ev): -39.0901 -39.0901 -39.0881 -39.0881 -39.0879 -39.0879 -38.5677 -38.5677 -38.5455 -38.5455 -38.5454 -38.5454 -18.0802 -18.0797 -18.0735 -18.0724 -18.0683 -18.0677 -17.6566 -17.6552 -17.6298 -17.6270 -17.5975 -17.5964 -17.5777 -17.5770 -17.5652 -17.5650 -17.5438 -17.5422 -17.5062 -17.5042 -17.4818 -17.4764 -17.4714 -17.4683 -17.1120 -17.1105 -17.0994 -17.0978 -17.0173 -17.0170 -16.9865 -16.9863 -16.9806 -16.9785 -16.9776 -16.9758 -2.0341 -2.0341 -1.6547 -1.6547 4.9910 5.0216 5.1646 5.2148 5.9392 5.9765 6.5011 6.5084 7.1878 7.2043 8.2017 8.2043 8.5867 8.5914 8.6613 8.6640 8.8506 8.8526 9.1400 9.1428 9.2998 9.3259 9.3846 9.4222 9.4649 9.4698 9.5121 9.5196 9.8842 9.8904 10.5756 10.5890 10.6467 10.6674 11.3674 11.3679 11.5610 11.5610 11.7779 11.7797 11.8058 11.8150 11.9214 11.9234 11.9318 11.9429 12.0724 12.0779 12.0898 12.1166 12.1653 12.1703 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 0.9987 0.9940 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 0.2887 0.2859 ( 8135 PWs) bands (ev): -39.0894 -39.0894 -39.0876 -39.0876 -39.0874 -39.0874 -38.5674 -38.5674 -38.5451 -38.5451 -38.5450 -38.5450 -18.0812 -18.0809 -18.0752 -18.0745 -18.0710 -18.0705 -17.6660 -17.6454 -17.6321 -17.6293 -17.6048 -17.5996 -17.5980 -17.5843 -17.5821 -17.5537 -17.5488 -17.5298 -17.5233 -17.4918 -17.4848 -17.4733 -17.4671 -17.4647 -17.1118 -17.1112 -17.0995 -17.0973 -17.0206 -17.0203 -16.9906 -16.9900 -16.9860 -16.9835 -16.9796 -16.9785 -1.9170 -1.9169 -1.5759 -1.5758 5.1445 5.1619 5.3218 5.3514 6.0440 6.0697 6.5265 6.5578 7.2243 7.2433 7.5688 7.5802 7.5936 7.5976 8.8731 8.8773 8.9462 8.9567 9.1738 9.1751 9.2798 9.3047 9.3281 9.3583 9.5918 9.5960 9.6943 9.7020 10.0998 10.1098 10.5394 10.5445 10.7099 10.7180 11.0612 11.0633 11.3975 11.4048 11.4778 11.4830 11.5059 11.5128 11.6773 11.6784 11.8313 11.8382 12.1734 12.1856 12.2164 12.2255 12.3246 12.3349 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 0.8792 0.8008 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 0.2887 0.5719 ( 8119 PWs) bands (ev): -39.0879 -39.0879 -39.0864 -39.0864 -39.0862 -39.0862 -38.5666 -38.5666 -38.5443 -38.5443 -38.5442 -38.5442 -18.0850 -18.0843 -18.0814 -18.0808 -18.0755 -18.0749 -17.6791 -17.6551 -17.6406 -17.6397 -17.6171 -17.6152 -17.6015 -17.5955 -17.5793 -17.5619 -17.5574 -17.5276 -17.5146 -17.5001 -17.4942 -17.4706 -17.4564 -17.4539 -17.1130 -17.1121 -17.0992 -17.0969 -17.0290 -17.0284 -17.0003 -16.9993 -16.9967 -16.9946 -16.9829 -16.9826 -1.6244 -1.6243 -1.3834 -1.3832 5.4472 5.5004 5.6126 5.6680 5.8841 5.9513 6.3780 6.3887 6.4814 6.5622 6.7477 6.8466 7.6717 7.6756 9.0504 9.0599 9.1147 9.1400 9.1789 9.2121 9.2751 9.3038 9.3237 9.3322 9.9345 9.9375 10.0170 10.0266 10.1117 10.1178 10.3172 10.3243 10.5311 10.5403 10.9121 10.9309 11.0195 11.0352 11.1097 11.1249 11.2156 11.2281 11.3347 11.3411 11.7586 11.7791 11.9503 11.9609 12.1543 12.1604 12.2058 12.2109 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.8578 ( 8132 PWs) bands (ev): -39.0866 -39.0866 -39.0854 -39.0854 -39.0853 -39.0853 -38.5660 -38.5660 -38.5436 -38.5436 -38.5436 -38.5436 -18.0892 -18.0882 -18.0879 -18.0871 -18.0779 -18.0776 -17.6881 -17.6806 -17.6508 -17.6450 -17.6289 -17.6253 -17.5952 -17.5920 -17.5696 -17.5667 -17.5565 -17.5331 -17.5141 -17.5133 -17.4895 -17.4789 -17.4476 -17.4469 -17.1142 -17.1135 -17.0986 -17.0976 -17.0365 -17.0362 -17.0086 -17.0076 -17.0032 -17.0021 -16.9852 -16.9851 -1.3496 -1.3496 -1.2099 -1.2098 4.9520 4.9532 5.4755 5.5078 5.9645 6.0325 6.1348 6.1624 6.6128 6.6334 6.9287 6.9481 8.1081 8.1098 9.0984 9.1044 9.1249 9.1471 9.1656 9.1965 9.2140 9.2235 9.3594 9.3644 9.7299 9.7322 10.0063 10.0101 10.1534 10.1609 10.4327 10.4344 10.6932 10.6985 10.7639 10.7700 10.8721 10.8909 10.9082 10.9214 10.9967 11.0084 11.1109 11.1234 11.7014 11.7170 11.8038 11.8185 12.0167 12.0197 12.4820 12.4848 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 0.9612 0.9438 0.1213 0.0810 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 = 0.0000-0.5774 0.0000 ( 8112 PWs) bands (ev): -39.0892 -39.0892 -39.0889 -39.0889 -39.0881 -39.0881 -38.5679 -38.5679 -38.5454 -38.5454 -38.5452 -38.5452 -18.0805 -18.0805 -18.0722 -18.0722 -18.0678 -18.0678 -17.6607 -17.6607 -17.6249 -17.6249 -17.5956 -17.5956 -17.5755 -17.5755 -17.5655 -17.5655 -17.5329 -17.5329 -17.5135 -17.5135 -17.4849 -17.4849 -17.4680 -17.4680 -17.1112 -17.1112 -17.0931 -17.0931 -17.0192 -17.0192 -16.9858 -16.9858 -16.9819 -16.9819 -16.9778 -16.9778 -1.9265 -1.9265 -1.7626 -1.7626 4.9031 4.9031 4.9966 4.9966 6.1304 6.1304 6.6577 6.6577 7.2825 7.2825 8.2931 8.2931 8.4941 8.4941 8.7209 8.7209 8.9651 8.9651 9.1588 9.1588 9.2360 9.2360 9.4511 9.4511 9.4812 9.4812 9.5217 9.5217 10.1228 10.1228 10.3118 10.3118 10.3779 10.3779 11.3073 11.3073 11.5443 11.5443 11.7889 11.7889 11.8327 11.8328 11.9396 11.9396 11.9843 11.9843 12.0070 12.0070 12.1402 12.1402 12.1832 12.1832 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2859 ( 8118 PWs) bands (ev): -39.0886 -39.0886 -39.0883 -39.0883 -39.0875 -39.0875 -38.5676 -38.5676 -38.5451 -38.5451 -38.5449 -38.5449 -18.0812 -18.0811 -18.0749 -18.0741 -18.0712 -18.0703 -17.6731 -17.6430 -17.6306 -17.6223 -17.6055 -17.6035 -17.5942 -17.5829 -17.5763 -17.5528 -17.5438 -17.5416 -17.5273 -17.4972 -17.4875 -17.4681 -17.4675 -17.4625 -17.1117 -17.1114 -17.0968 -17.0926 -17.0243 -17.0190 -16.9912 -16.9899 -16.9870 -16.9840 -16.9824 -16.9781 -1.8199 -1.8195 -1.6727 -1.6723 5.0777 5.0789 5.1127 5.1421 6.1966 6.2036 6.6357 6.7117 7.3762 7.4042 7.5356 7.5693 7.5803 7.6268 8.8385 8.8499 9.0788 9.0901 9.1462 9.1815 9.2990 9.3147 9.3313 9.3362 9.5854 9.5940 9.7109 9.7338 10.1806 10.1910 10.3060 10.3124 10.6256 10.6321 11.0178 11.0222 11.3967 11.4031 11.4338 11.4403 11.4836 11.4939 11.7077 11.7102 11.8288 11.8373 12.2617 12.2683 12.2882 12.2908 12.3468 12.3510 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 0.9997 0.9995 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 = 0.0000-0.5774 0.5719 ( 8114 PWs) bands (ev): -39.0873 -39.0873 -39.0869 -39.0869 -39.0863 -39.0863 -38.5667 -38.5667 -38.5442 -38.5442 -38.5442 -38.5442 -18.0847 -18.0823 -18.0805 -18.0789 -18.0784 -18.0771 -17.6817 -17.6458 -17.6368 -17.6324 -17.6308 -17.6201 -17.5981 -17.5870 -17.5845 -17.5633 -17.5523 -17.5354 -17.5269 -17.5031 -17.4921 -17.4740 -17.4502 -17.4445 -17.1134 -17.1116 -17.1006 -17.0960 -17.0325 -17.0260 -17.0009 -17.0003 -16.9965 -16.9920 -16.9850 -16.9812 -1.5547 -1.5541 -1.4515 -1.4508 5.3617 5.4599 5.4997 5.5147 5.9795 5.9847 6.2763 6.3614 6.5548 6.6215 6.8295 6.9563 7.7552 7.7577 9.0512 9.0868 9.1097 9.1320 9.1987 9.2344 9.3348 9.3481 9.4099 9.4196 9.8595 9.8774 9.8969 9.9132 10.0338 10.0361 10.2169 10.2263 10.7226 10.7371 10.8463 10.8487 10.9760 10.9860 11.1453 11.1616 11.2030 11.2169 11.4042 11.4146 11.6995 11.7161 12.0567 12.0669 12.2734 12.2841 12.3571 12.3611 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 0.7411 0.4975 0.0003 0.0003 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 = 0.0000-0.5774 0.8578 ( 8126 PWs) bands (ev): -39.0862 -39.0862 -39.0858 -39.0858 -39.0853 -39.0853 -38.5660 -38.5660 -38.5436 -38.5436 -38.5436 -38.5436 -18.0887 -18.0873 -18.0841 -18.0837 -18.0824 -18.0816 -17.6833 -17.6706 -17.6515 -17.6507 -17.6384 -17.6336 -17.5867 -17.5788 -17.5738 -17.5651 -17.5612 -17.5316 -17.5204 -17.5199 -17.4940 -17.4866 -17.4379 -17.4358 -17.1138 -17.1123 -17.1024 -17.1008 -17.0384 -17.0356 -17.0081 -17.0080 -17.0024 -17.0003 -16.9846 -16.9833 -1.3082 -1.3078 -1.2500 -1.2496 5.0947 5.1125 5.3030 5.3747 5.8658 5.9778 6.0778 6.0974 6.6417 6.6627 6.9369 6.9671 8.0962 8.0996 9.0993 9.1204 9.1613 9.1711 9.3075 9.3360 9.3896 9.3986 9.4465 9.4548 9.6024 9.6028 9.7750 9.7798 10.1004 10.1055 10.2939 10.3146 10.6110 10.6525 10.7303 10.7308 10.9002 10.9021 10.9276 10.9282 11.0522 11.0582 11.0904 11.1061 11.8161 11.8228 12.1414 12.1426 12.2620 12.2652 12.5462 12.5482 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 0.9999 0.9980 0.6188 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8132 PWs) bands (ev): -39.0894 -39.0894 -39.0885 -39.0885 -39.0883 -39.0883 -38.5679 -38.5679 -38.5454 -38.5454 -38.5452 -38.5452 -18.0808 -18.0808 -18.0715 -18.0715 -18.0683 -18.0683 -17.6617 -17.6617 -17.6218 -17.6218 -17.5978 -17.5978 -17.5749 -17.5749 -17.5655 -17.5655 -17.5372 -17.5372 -17.5074 -17.5074 -17.4875 -17.4875 -17.4678 -17.4678 -17.1109 -17.1109 -17.0935 -17.0935 -17.0193 -17.0193 -16.9857 -16.9857 -16.9816 -16.9816 -16.9779 -16.9779 -1.9283 -1.9283 -1.7606 -1.7606 4.6955 4.6955 5.3771 5.3771 5.8799 5.8799 6.7483 6.7483 7.2432 7.2432 8.3017 8.3017 8.4850 8.4850 8.7340 8.7340 8.9628 8.9628 9.0922 9.0922 9.3546 9.3546 9.4623 9.4623 9.5004 9.5004 9.5494 9.5494 9.9099 9.9099 10.3866 10.3866 10.4787 10.4787 11.3729 11.3729 11.5583 11.5583 11.6974 11.6974 11.7660 11.7660 11.7800 11.7800 11.8301 11.8301 12.0380 12.0380 12.1300 12.1300 12.2792 12.2792 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2859 ( 8133 PWs) bands (ev): -39.0888 -39.0888 -39.0879 -39.0879 -39.0877 -39.0877 -38.5676 -38.5676 -38.5450 -38.5450 -38.5449 -38.5449 -18.0814 -18.0814 -18.0741 -18.0737 -18.0714 -18.0709 -17.6735 -17.6436 -17.6273 -17.6235 -17.6058 -17.6049 -17.5936 -17.5806 -17.5789 -17.5525 -17.5452 -17.5396 -17.5241 -17.5080 -17.4777 -17.4707 -17.4660 -17.4645 -17.1115 -17.1114 -17.0960 -17.0939 -17.0243 -17.0191 -16.9908 -16.9902 -16.9863 -16.9844 -16.9821 -16.9785 -1.8215 -1.8213 -1.6707 -1.6705 4.8660 4.8694 5.4742 5.5050 5.9773 5.9845 6.7436 6.7626 7.3500 7.3577 7.5354 7.5763 7.5967 7.6097 8.8529 8.8620 9.0690 9.0864 9.1903 9.2005 9.2970 9.3223 9.3348 9.3394 9.5992 9.6022 9.7513 9.7674 9.9526 9.9585 10.5435 10.5506 10.6165 10.6359 10.9986 11.0031 11.3306 11.3324 11.3975 11.3978 11.4241 11.4347 11.7709 11.7720 11.9811 11.9839 12.1833 12.1941 12.2406 12.2441 12.2613 12.2662 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 0.9999 0.9994 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 0.4330 0.5719 ( 8138 PWs) bands (ev): -39.0874 -39.0874 -39.0867 -39.0867 -39.0864 -39.0864 -38.5667 -38.5667 -38.5442 -38.5442 -38.5442 -38.5442 -18.0836 -18.0835 -18.0801 -18.0800 -18.0780 -18.0769 -17.6811 -17.6461 -17.6381 -17.6349 -17.6243 -17.6241 -17.5991 -17.5870 -17.5836 -17.5586 -17.5568 -17.5341 -17.5222 -17.5094 -17.4921 -17.4744 -17.4479 -17.4456 -17.1130 -17.1121 -17.0995 -17.0972 -17.0324 -17.0260 -17.0008 -17.0007 -16.9947 -16.9935 -16.9851 -16.9813 -1.5560 -1.5557 -1.4498 -1.4495 5.2795 5.2961 5.6150 5.7401 5.9446 5.9874 6.3024 6.4424 6.4442 6.5119 6.9078 6.9560 7.7264 7.7266 9.0557 9.0871 9.1362 9.1815 9.1890 9.2025 9.3425 9.3677 9.4061 9.4075 9.7980 9.8013 9.9268 9.9345 9.9460 9.9474 10.4617 10.4676 10.6407 10.6486 10.8506 10.8554 10.9521 10.9524 11.1548 11.1776 11.1783 11.1851 11.3608 11.3659 11.8191 11.8347 12.0275 12.0289 12.2062 12.2080 12.2838 12.2893 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 0.9992 0.9985 0.0002 0.0002 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 0.4330 0.8578 ( 8128 PWs) bands (ev): -39.0863 -39.0863 -39.0858 -39.0858 -39.0853 -39.0853 -38.5660 -38.5660 -38.5436 -38.5436 -38.5436 -38.5436 -18.0875 -18.0866 -18.0862 -18.0850 -18.0816 -18.0809 -17.6822 -17.6703 -17.6515 -17.6505 -17.6377 -17.6376 -17.5843 -17.5836 -17.5676 -17.5658 -17.5625 -17.5344 -17.5191 -17.5118 -17.4999 -17.4880 -17.4369 -17.4362 -17.1135 -17.1127 -17.1019 -17.1012 -17.0384 -17.0357 -17.0084 -17.0082 -17.0012 -17.0008 -16.9848 -16.9833 -1.3094 -1.3093 -1.2485 -1.2483 5.0969 5.1017 5.3287 5.3580 5.8315 5.8413 6.1996 6.2474 6.5905 6.6094 6.9537 6.9694 8.0876 8.0883 9.1223 9.1390 9.1592 9.1725 9.2630 9.2723 9.3791 9.3840 9.4323 9.4339 9.5746 9.5796 9.8883 9.8890 10.0549 10.0566 10.3826 10.3955 10.6865 10.6894 10.7386 10.7651 10.7944 10.7981 10.9264 10.9463 11.0386 11.0522 11.0586 11.0590 11.8910 11.8975 11.9984 11.9993 12.2914 12.2927 12.6429 12.6429 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 0.9760 0.9705 0.4691 0.1122 0.0145 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7369 ev ! total energy = -681.71365425 Ry Harris-Foulkes estimate = -681.71365426 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -240.98399822 Ry hartree contribution = 152.48221985 Ry xc contribution = -143.27849595 Ry ewald contribution = -449.93284910 Ry smearing contrib. (-TS) = -0.00053083 Ry convergence has been achieved in 36 iterations Writing output data file Sc6FeTe2.save init_run : 12.50s CPU 22.33s WALL ( 1 calls) electrons : 741.99s CPU 756.03s WALL ( 1 calls) Called by init_run: wfcinit : 6.32s CPU 7.52s WALL ( 1 calls) potinit : 0.80s CPU 1.69s WALL ( 1 calls) Called by electrons: c_bands : 631.11s CPU 642.79s WALL ( 36 calls) sum_band : 80.41s CPU 81.09s WALL ( 36 calls) v_of_rho : 0.97s CPU 1.39s WALL ( 37 calls) v_h : 0.14s CPU 0.16s WALL ( 37 calls) v_xc : 0.82s CPU 1.12s WALL ( 37 calls) newd : 29.59s CPU 29.74s WALL ( 37 calls) mix_rho : 0.84s CPU 1.67s WALL ( 36 calls) Called by c_bands: init_us_2 : 0.83s CPU 1.11s WALL ( 1168 calls) cegterg : 611.53s CPU 622.97s WALL ( 576 calls) Called by sum_band: sum_band:bec : 7.94s CPU 8.22s WALL ( 576 calls) addusdens : 11.52s CPU 11.55s WALL ( 36 calls) Called by *egterg: h_psi : 256.62s CPU 260.30s WALL ( 3028 calls) s_psi : 37.20s CPU 37.34s WALL ( 3028 calls) g_psi : 0.46s CPU 0.46s WALL ( 2436 calls) cdiaghg : 226.42s CPU 227.35s WALL ( 3012 calls) cegterg:over : 39.73s CPU 39.34s WALL ( 2436 calls) cegterg:upda : 13.87s CPU 14.25s WALL ( 2436 calls) cegterg:last : 6.43s CPU 6.51s WALL ( 576 calls) Called by h_psi: h_psi:vloc : 185.10s CPU 186.98s WALL ( 3028 calls) h_psi:vnl : 71.16s CPU 72.79s WALL ( 3028 calls) add_vuspsi : 30.09s CPU 31.82s WALL ( 3028 calls) General routines calbec : 57.31s CPU 57.04s WALL ( 3604 calls) fft : 1.54s CPU 2.62s WALL ( 1131 calls) ffts : 0.20s CPU 0.19s WALL ( 292 calls) fftw : 209.80s CPU 211.95s WALL ( 712368 calls) interpolate : 0.56s CPU 0.59s WALL ( 292 calls) Parallel routines fft_scatter : 132.89s CPU 132.90s WALL ( 713791 calls) PWSCF : 12m45.39s CPU 13m35.88s WALL This run was terminated on: 8:21:56 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=