Program PWSCF v.5.1.1 starts on 29Oct2015 at 11:53:13 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 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P renormalized file Cd.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 156 48 13 10188 1722 259 Max 157 49 14 10193 1739 262 Sum 7513 2313 657 489129 83119 12533 bravais-lattice index = 14 lattice parameter (alat) = 12.1509 a.u. unit-cell volume = 1794.0289 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 639.0000 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)= 12.150938 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 Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1183 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 Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Cd 12.00 112.41100 Cd( 1.00) Te 6.00 127.60000 Te( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 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 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) 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 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 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 = 0.0156250 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 = 0.1875000 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 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 = 0.1875000 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 Dense grid: 489129 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 83119 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 448, 88) NL pseudopotentials 0.68 Mb ( 224, 200) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.08 Mb ( 10190) G-vector shells 0.01 Mb ( 1669) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 448, 352) Each subspace H/S matrix 1.89 Mb ( 352, 352) Each matrix 0.54 Mb ( 200, 2, 88) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 73.98676, renormalised to 74.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 48.2 secs per-process dynamical memory: 73.9 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 62.1 secs total energy = -540.91360192 Ry Harris-Foulkes estimate = -541.59446103 Ry estimated scf accuracy < 1.47288915 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 5.4 total cpu time spent up to now is 78.7 secs total energy = -540.96315299 Ry Harris-Foulkes estimate = -542.63294142 Ry estimated scf accuracy < 11.90543845 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 5.4 total cpu time spent up to now is 94.1 secs total energy = -541.53789143 Ry Harris-Foulkes estimate = -541.54889704 Ry estimated scf accuracy < 0.09939382 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 3.5 total cpu time spent up to now is 107.3 secs total energy = -541.54125412 Ry Harris-Foulkes estimate = -541.54592452 Ry estimated scf accuracy < 0.03828911 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.17E-05, avg # of iterations = 2.8 total cpu time spent up to now is 119.2 secs total energy = -541.54462626 Ry Harris-Foulkes estimate = -541.54455597 Ry estimated scf accuracy < 0.00253197 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 6.0 total cpu time spent up to now is 137.2 secs total energy = -541.54511584 Ry Harris-Foulkes estimate = -541.54530747 Ry estimated scf accuracy < 0.00084430 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.2 total cpu time spent up to now is 150.9 secs total energy = -541.54522321 Ry Harris-Foulkes estimate = -541.54529144 Ry estimated scf accuracy < 0.00030526 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-07, avg # of iterations = 3.1 total cpu time spent up to now is 163.5 secs total energy = -541.54527729 Ry Harris-Foulkes estimate = -541.54528449 Ry estimated scf accuracy < 0.00003176 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 3.3 total cpu time spent up to now is 177.3 secs total energy = -541.54528747 Ry Harris-Foulkes estimate = -541.54528623 Ry estimated scf accuracy < 0.00000471 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 3.2 total cpu time spent up to now is 194.4 secs total energy = -541.54529112 Ry Harris-Foulkes estimate = -541.54529036 Ry estimated scf accuracy < 0.00000495 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 1.1 total cpu time spent up to now is 205.9 secs total energy = -541.54529164 Ry Harris-Foulkes estimate = -541.54529134 Ry estimated scf accuracy < 0.00000119 Ry iteration # 12 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 3.1 total cpu time spent up to now is 221.6 secs total energy = -541.54529262 Ry Harris-Foulkes estimate = -541.54529224 Ry estimated scf accuracy < 0.00000050 Ry iteration # 13 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.77E-10, avg # of iterations = 1.5 total cpu time spent up to now is 233.3 secs total energy = -541.54529285 Ry Harris-Foulkes estimate = -541.54529265 Ry estimated scf accuracy < 0.00000017 Ry iteration # 14 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 1.5 total cpu time spent up to now is 243.8 secs total energy = -541.54529297 Ry Harris-Foulkes estimate = -541.54529286 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-11, avg # of iterations = 3.3 total cpu time spent up to now is 258.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10395 PWs) bands (ev): -65.3274 -65.3274 -37.3932 -37.3932 -36.3676 -36.3676 -36.3676 -36.3676 -5.9848 -5.9848 -5.4325 -5.4325 -5.4203 -5.4203 -5.4203 -5.4203 -3.4046 -3.4046 -3.4046 -3.4046 -3.3586 -3.3586 -3.2073 -3.2073 -3.2073 -3.2073 -3.0882 -3.0882 -2.7945 -2.7945 -2.7008 -2.7008 -2.6891 -2.6891 -2.6891 -2.6891 -2.6410 -2.6410 -2.6410 -2.6410 -2.3591 -2.3591 -2.3058 -2.3058 -2.3058 -2.3058 0.7155 0.7155 0.7155 0.7155 1.6879 1.6879 3.1112 3.1112 3.1112 3.1112 3.1368 3.1368 3.4521 3.4521 3.4521 3.4521 3.4678 3.4678 4.1622 4.1622 4.7456 4.7456 4.7456 4.7456 5.7703 5.7703 5.7703 5.7703 6.2720 6.2720 6.6291 6.6291 6.8376 6.8376 6.8376 6.8376 8.1951 8.1951 8.1951 8.1951 8.2036 8.2036 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 0.0577 0.0577 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 ( 10407 PWs) bands (ev): -65.3274 -65.3274 -37.3933 -37.3933 -36.3676 -36.3676 -36.3676 -36.3676 -5.9020 -5.9020 -5.5039 -5.5039 -5.4338 -5.4338 -5.4161 -5.4161 -3.4043 -3.4043 -3.3758 -3.3758 -3.3582 -3.3582 -3.2689 -3.2689 -3.2046 -3.2046 -3.0679 -3.0679 -2.7897 -2.7897 -2.7027 -2.7027 -2.6999 -2.6999 -2.6656 -2.6656 -2.6560 -2.6560 -2.6374 -2.6374 -2.4462 -2.4462 -2.3438 -2.3438 -2.2608 -2.2608 0.7867 0.7867 1.0455 1.0455 1.8309 1.8309 2.7787 2.7787 3.0285 3.0285 3.2048 3.2048 3.2430 3.2430 3.3320 3.3320 3.5754 3.5754 3.7316 3.7316 4.3273 4.3273 4.5912 4.5912 5.8212 5.8212 6.0162 6.0162 6.2947 6.2947 6.5842 6.5842 6.6681 6.6681 7.5934 7.5934 8.2385 8.2385 8.6503 8.6503 8.7628 8.7630 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 0.0115 0.0115 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 ( 10436 PWs) bands (ev): -65.3274 -65.3274 -37.3933 -37.3933 -36.3677 -36.3677 -36.3677 -36.3677 -5.7034 -5.7034 -5.6990 -5.6990 -5.4375 -5.4375 -5.4140 -5.4140 -3.3955 -3.3955 -3.3675 -3.3675 -3.3168 -3.3168 -3.2862 -3.2862 -3.2804 -3.2804 -3.0464 -3.0464 -2.7509 -2.7509 -2.7391 -2.7391 -2.7015 -2.7015 -2.6734 -2.6734 -2.6520 -2.6520 -2.5971 -2.5971 -2.5786 -2.5786 -2.3402 -2.3402 -2.2282 -2.2282 0.8818 0.8818 1.4104 1.4104 2.1436 2.1436 2.4540 2.4540 2.9187 2.9187 2.9425 2.9425 3.0983 3.0983 3.1129 3.1129 3.5022 3.5022 3.7570 3.7570 4.0963 4.0963 4.3848 4.3848 5.8702 5.8702 6.1854 6.1854 6.3083 6.3083 6.4834 6.4834 6.4908 6.4908 8.3004 8.3004 8.4959 8.4959 8.8817 8.8817 9.0046 9.0046 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 0.9728 0.9728 0.0043 0.0043 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 ( 10411 PWs) bands (ev): -65.3274 -65.3274 -37.3933 -37.3933 -36.3676 -36.3676 -36.3676 -36.3676 -5.8317 -5.8294 -5.5005 -5.4969 -5.4897 -5.4807 -5.4464 -5.4259 -3.4127 -3.3784 -3.3726 -3.3715 -3.3603 -3.3286 -3.3198 -3.2604 -3.2515 -3.1566 -3.0893 -3.0579 -2.7917 -2.7764 -2.7152 -2.7119 -2.7002 -2.6917 -2.6655 -2.6594 -2.6569 -2.6403 -2.6357 -2.6279 -2.4520 -2.4519 -2.3830 -2.3722 -2.3351 -2.2476 0.8753 1.0289 1.0716 1.1552 1.8230 1.8421 2.3997 2.6947 2.8438 2.9453 3.0608 3.0895 3.2140 3.2457 3.4527 3.5349 3.5505 3.5857 3.6178 3.7208 4.0960 4.1349 4.5931 4.5932 5.9765 5.9774 6.0029 6.0247 6.3271 6.3325 6.4331 6.4401 6.7708 6.7718 7.7103 7.7892 8.5288 8.5292 8.7753 8.8826 8.9909 8.9970 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 0.0011 0.0007 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 ( 10396 PWs) bands (ev): -65.3274 -65.3274 -37.3932 -37.3932 -36.3676 -36.3676 -36.3676 -36.3676 -5.6627 -5.6626 -5.6573 -5.6533 -5.4748 -5.4742 -5.4557 -5.4509 -3.4048 -3.3825 -3.3724 -3.3716 -3.3444 -3.3254 -3.2967 -3.2779 -3.2446 -3.2109 -3.0742 -3.0578 -2.7767 -2.7496 -2.7483 -2.7253 -2.6961 -2.6917 -2.6658 -2.6620 -2.6465 -2.6342 -2.5916 -2.5833 -2.5487 -2.5443 -2.3960 -2.3942 -2.3001 -2.2525 0.9361 1.0479 1.3180 1.3797 1.8263 1.9252 2.3352 2.4136 2.5399 2.6433 2.7760 2.8180 3.3176 3.4201 3.5736 3.5851 3.6055 3.6442 3.7501 3.7723 4.0259 4.0536 4.3303 4.3802 5.9572 5.9945 6.1699 6.1838 6.2807 6.2887 6.4564 6.4621 6.5927 6.6082 8.3537 8.5477 8.7079 8.8007 9.0709 9.1012 9.1915 9.2590 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 0.9911 0.9757 0.0314 0.0177 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 ( 10328 PWs) bands (ev): -65.3274 -65.3274 -37.3932 -37.3932 -36.3676 -36.3676 -36.3676 -36.3676 -5.5699 -5.5699 -5.5652 -5.5652 -5.5544 -5.5544 -5.5479 -5.5479 -3.3860 -3.3860 -3.3843 -3.3843 -3.3443 -3.3443 -3.2859 -3.2859 -3.1608 -3.1608 -3.1082 -3.1082 -2.7722 -2.7722 -2.7386 -2.7386 -2.6876 -2.6876 -2.6552 -2.6552 -2.6191 -2.6191 -2.5385 -2.5385 -2.5290 -2.5290 -2.4697 -2.4697 -2.3376 -2.3376 1.2178 1.2178 1.2960 1.2960 1.5242 1.5242 2.2068 2.2068 2.6663 2.6663 2.9690 2.9690 3.1413 3.1413 3.1478 3.1478 4.0220 4.0220 4.0713 4.0713 4.1249 4.1249 4.4074 4.4074 6.0875 6.0875 6.1631 6.1631 6.3118 6.3118 6.6016 6.6016 6.6175 6.6175 8.3654 8.3654 8.3920 8.3920 8.7757 8.7757 9.5176 9.5176 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 0.9946 0.9946 0.0033 0.0033 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 ( 10399 PWs) bands (ev): -65.3274 -65.3274 -37.3932 -37.3932 -36.3676 -36.3676 -36.3676 -36.3676 -5.7707 -5.7707 -5.5005 -5.5005 -5.4962 -5.4875 -5.4875 -5.4744 -3.4191 -3.3768 -3.3768 -3.3694 -3.3488 -3.3222 -3.3222 -3.2499 -3.2499 -3.1600 -3.0747 -3.0747 -2.7826 -2.7826 -2.7216 -2.7141 -2.7141 -2.7038 -2.6433 -2.6433 -2.6373 -2.6298 -2.6288 -2.6288 -2.4605 -2.4605 -2.4188 -2.3396 -2.3152 -2.3152 0.9204 0.9846 0.9846 1.0797 1.6582 1.6582 2.3861 2.3861 2.8651 2.9550 2.9550 3.0615 3.2615 3.2615 3.6528 3.6553 3.6617 3.6617 3.8379 3.8379 4.2327 4.2327 4.5875 4.6027 6.0562 6.0562 6.0746 6.0844 6.2369 6.2369 6.6230 6.6230 6.7003 6.7097 7.4361 7.4361 8.4481 8.4969 8.4969 8.5159 8.9886 8.9886 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 0.4473 0.4473 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 ( 10352 PWs) bands (ev): -65.3274 -65.3274 -37.3932 -37.3932 -36.3676 -36.3676 -36.3676 -36.3676 -5.6349 -5.6285 -5.6263 -5.6239 -5.5002 -5.4980 -5.4859 -5.4769 -3.4134 -3.3947 -3.3879 -3.3726 -3.3504 -3.3067 -3.2627 -3.2571 -3.2373 -3.1959 -3.0905 -3.0618 -2.7812 -2.7667 -2.7481 -2.7236 -2.7148 -2.7037 -2.6421 -2.6343 -2.6324 -2.6311 -2.5735 -2.5564 -2.5423 -2.5079 -2.4176 -2.4050 -2.2899 -2.2873 0.8330 0.9027 1.0961 1.1431 1.4369 1.5380 1.9987 2.0145 2.8659 2.9552 3.1102 3.2581 3.5733 3.6556 3.6961 3.7341 3.7436 3.8788 3.9233 3.9852 4.0967 4.1712 4.3723 4.3754 6.0542 6.0737 6.1198 6.1480 6.3198 6.3263 6.5282 6.5377 6.6174 6.6214 7.8853 7.9892 8.2045 8.2535 8.6181 8.6499 9.4600 9.4678 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 0.9998 0.9982 0.0018 0.0011 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 ( 10380 PWs) bands (ev): -65.3274 -65.3274 -37.3932 -37.3932 -36.3676 -36.3676 -36.3676 -36.3676 -5.5687 -5.5687 -5.5582 -5.5582 -5.5563 -5.5563 -5.5458 -5.5458 -3.4064 -3.4064 -3.3989 -3.3989 -3.3209 -3.3209 -3.2403 -3.2403 -3.1907 -3.1907 -3.0933 -3.0933 -2.7801 -2.7801 -2.7442 -2.7442 -2.7118 -2.7118 -2.6324 -2.6324 -2.6118 -2.6118 -2.5393 -2.5393 -2.4838 -2.4838 -2.4379 -2.4379 -2.3167 -2.3167 0.9194 0.9194 0.9596 0.9596 1.0427 1.0427 1.7304 1.7304 3.4159 3.4159 3.4335 3.4335 3.5517 3.5517 3.6729 3.6729 4.0437 4.0437 4.1871 4.1871 4.2242 4.2242 4.4698 4.4698 6.0652 6.0652 6.2407 6.2407 6.4041 6.4041 6.6120 6.6120 6.6324 6.6324 7.8210 7.8210 7.8637 7.8637 7.9841 7.9841 9.0913 9.0913 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 0.3799 0.3799 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 =-0.5000-0.5000-0.5000 ( 10432 PWs) bands (ev): -65.3274 -65.3274 -37.3933 -37.3933 -36.3677 -36.3677 -36.3677 -36.3677 -5.5660 -5.5660 -5.5587 -5.5587 -5.5480 -5.5480 -5.5480 -5.5480 -3.4138 -3.4138 -3.4138 -3.4138 -3.2731 -3.2731 -3.2731 -3.2731 -3.1480 -3.1480 -3.1101 -3.1101 -2.7905 -2.7905 -2.7352 -2.7352 -2.7352 -2.7352 -2.6102 -2.6102 -2.6102 -2.6102 -2.5468 -2.5468 -2.4182 -2.4182 -2.4182 -2.4182 -2.2971 -2.2971 0.7041 0.7041 0.7121 0.7121 0.7121 0.7121 1.4618 1.4618 3.7016 3.7016 3.8154 3.8154 3.8154 3.8154 4.1650 4.1650 4.2179 4.2179 4.2179 4.2179 4.6213 4.6213 4.6213 4.6213 6.1723 6.1723 6.1723 6.1723 6.5961 6.5961 6.6003 6.6003 6.6003 6.6003 7.2819 7.2819 7.3042 7.3042 7.3042 7.3042 8.4656 8.4656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9894 0.9894 0.9894 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 6.2340 ev ! total energy = -541.54529309 Ry Harris-Foulkes estimate = -541.54529298 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -287.07961590 Ry hartree contribution = 181.16328774 Ry xc contribution = -105.30961552 Ry ewald contribution = -330.31892754 Ry smearing contrib. (-TS) = -0.00042187 Ry convergence has been achieved in 15 iterations Writing output data file CrCd3Te4.save init_run : 11.09s CPU 20.61s WALL ( 1 calls) electrons : 204.94s CPU 210.15s WALL ( 1 calls) Called by init_run: wfcinit : 3.24s CPU 4.28s WALL ( 1 calls) potinit : 0.56s CPU 1.81s WALL ( 1 calls) Called by electrons: c_bands : 138.62s CPU 141.07s WALL ( 15 calls) sum_band : 45.88s CPU 46.39s WALL ( 15 calls) v_of_rho : 0.92s CPU 1.66s WALL ( 16 calls) v_h : 0.08s CPU 0.08s WALL ( 16 calls) v_xc : 0.83s CPU 1.34s WALL ( 16 calls) newd : 19.67s CPU 19.95s WALL ( 16 calls) mix_rho : 0.81s CPU 1.77s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.29s WALL ( 310 calls) cegterg : 134.33s CPU 136.65s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.01s CPU 1.03s WALL ( 150 calls) addusdens : 9.65s CPU 9.68s WALL ( 15 calls) Called by *egterg: h_psi : 78.02s CPU 79.37s WALL ( 652 calls) s_psi : 5.96s CPU 6.00s WALL ( 652 calls) g_psi : 0.13s CPU 0.13s WALL ( 492 calls) cdiaghg : 28.49s CPU 28.39s WALL ( 642 calls) cegterg:over : 10.82s CPU 10.73s WALL ( 492 calls) cegterg:upda : 3.04s CPU 3.17s WALL ( 492 calls) cegterg:last : 1.54s CPU 1.58s WALL ( 150 calls) Called by h_psi: h_psi:vloc : 64.22s CPU 64.76s WALL ( 652 calls) h_psi:vnl : 13.52s CPU 14.28s WALL ( 652 calls) add_vuspsi : 5.35s CPU 5.52s WALL ( 652 calls) General routines calbec : 11.57s CPU 12.07s WALL ( 802 calls) fft : 2.94s CPU 4.28s WALL ( 480 calls) ffts : 0.14s CPU 0.18s WALL ( 124 calls) fftw : 69.97s CPU 70.36s WALL ( 162600 calls) interpolate : 0.76s CPU 0.81s WALL ( 124 calls) Parallel routines fft_scatter : 43.65s CPU 43.57s WALL ( 163204 calls) PWSCF : 3m49.62s CPU 4m26.54s WALL This run was terminated on: 11:57:39 29Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=