Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:28:53 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 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 35 35 9 2173 2123 297 Max 36 36 10 2184 2154 308 Sum 2561 2537 681 156827 153979 21735 bravais-lattice index = 14 lattice parameter (alat) = 9.9702 a.u. unit-cell volume = 1592.5735 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 9.970194 celldm(2)= 1.000000 celldm(3)= 1.606899 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 1.606899 ) 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 0.622317 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) Te 6.00 127.60000 Te( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2074389), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2074389), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2074389), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2074389), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2074389), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2074389), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 156827 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 153979 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 530, 58) NL pseudopotentials 0.89 Mb ( 265, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2182) G-vector shells 0.01 Mb ( 1109) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 530, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.39 Mb ( 220, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 47.91060, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.5 secs per-process dynamical memory: 77.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.44E-04, avg # of iterations = 2.8 total cpu time spent up to now is 11.1 secs total energy = -330.92397671 Ry Harris-Foulkes estimate = -331.19689663 Ry estimated scf accuracy < 0.38061118 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 4.4 total cpu time spent up to now is 15.7 secs total energy = -331.00833575 Ry Harris-Foulkes estimate = -331.11352891 Ry estimated scf accuracy < 0.18536513 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 2.7 total cpu time spent up to now is 19.4 secs total energy = -331.05504189 Ry Harris-Foulkes estimate = -331.06809363 Ry estimated scf accuracy < 0.02991307 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-05, avg # of iterations = 4.9 total cpu time spent up to now is 23.8 secs total energy = -331.06201747 Ry Harris-Foulkes estimate = -331.06245671 Ry estimated scf accuracy < 0.00195035 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-06, avg # of iterations = 6.9 total cpu time spent up to now is 28.3 secs total energy = -331.06239337 Ry Harris-Foulkes estimate = -331.06235236 Ry estimated scf accuracy < 0.00005621 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 4.8 total cpu time spent up to now is 33.0 secs total energy = -331.06241758 Ry Harris-Foulkes estimate = -331.06242018 Ry estimated scf accuracy < 0.00000703 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 2.2 total cpu time spent up to now is 36.7 secs total energy = -331.06241885 Ry Harris-Foulkes estimate = -331.06241893 Ry estimated scf accuracy < 0.00000056 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 3.6 total cpu time spent up to now is 41.0 secs total energy = -331.06241912 Ry Harris-Foulkes estimate = -331.06241911 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-11, avg # of iterations = 3.3 total cpu time spent up to now is 45.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19253 PWs) bands (ev): -47.3733 -47.3733 -47.3720 -47.3720 -19.4318 -19.4318 -19.4224 -19.4224 -19.2549 -19.2549 -19.2525 -19.2525 -19.2513 -19.2513 -19.2337 -19.2337 -16.4288 -16.4288 -16.3703 -16.3703 -5.3722 -5.3722 -5.3604 -5.3604 -5.2245 -5.2245 -4.9052 -4.9052 -3.9024 -3.9024 -3.8299 -3.8299 -3.5903 -3.5903 -3.5556 -3.5556 2.4876 2.4876 3.0886 3.0886 3.1635 3.1635 3.5404 3.5404 3.7781 3.7781 3.9075 3.9075 5.9831 5.9831 6.1838 6.1838 7.4412 7.4412 7.4730 7.4730 8.0539 8.0539 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 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 0.2074 ( 19254 PWs) bands (ev): -47.3733 -47.3733 -47.3720 -47.3720 -19.4317 -19.4317 -19.4225 -19.4225 -19.2548 -19.2548 -19.2525 -19.2525 -19.2514 -19.2514 -19.2338 -19.2338 -16.4281 -16.4281 -16.3709 -16.3709 -5.5498 -5.5498 -5.2684 -5.2684 -5.1417 -5.1417 -4.9105 -4.9105 -3.8920 -3.8920 -3.8273 -3.8273 -3.5930 -3.5930 -3.5075 -3.5075 2.2649 2.2649 3.0185 3.0185 3.0929 3.0929 3.4585 3.4585 3.6669 3.6669 3.9995 3.9995 6.3256 6.3256 6.7309 6.7309 7.1066 7.1066 7.7694 7.7694 8.2755 8.2756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 19226 PWs) bands (ev): -47.3732 -47.3732 -47.3721 -47.3721 -19.4308 -19.4308 -19.4233 -19.4233 -19.2546 -19.2546 -19.2518 -19.2518 -19.2508 -19.2508 -19.2357 -19.2357 -16.4212 -16.4212 -16.3738 -16.3738 -5.5003 -5.5003 -5.3558 -5.3558 -5.1850 -5.1850 -4.8597 -4.8597 -3.8955 -3.8955 -3.7741 -3.7741 -3.5997 -3.5997 -3.5552 -3.5552 2.5321 2.5321 2.7912 2.7912 3.0980 3.0980 3.3611 3.3611 3.5693 3.5693 3.7960 3.7960 6.6642 6.6642 6.6768 6.6768 7.2503 7.2503 7.7732 7.7740 7.8749 7.8752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2074 ( 19245 PWs) bands (ev): -47.3732 -47.3732 -47.3721 -47.3721 -19.4308 -19.4308 -19.4233 -19.4233 -19.2546 -19.2546 -19.2519 -19.2519 -19.2508 -19.2508 -19.2357 -19.2357 -16.4207 -16.4207 -16.3743 -16.3743 -5.5942 -5.5942 -5.3322 -5.3322 -5.1372 -5.1372 -4.8473 -4.8473 -3.8732 -3.8732 -3.7777 -3.7777 -3.5827 -3.5827 -3.5309 -3.5309 2.3062 2.3062 2.6201 2.6201 3.1639 3.1639 3.2578 3.2578 3.6324 3.6324 3.7945 3.7945 6.7587 6.7587 7.1520 7.1520 7.4972 7.4972 7.6158 7.6158 8.1860 8.1867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 19242 PWs) bands (ev): -47.3729 -47.3729 -47.3725 -47.3725 -19.4285 -19.4285 -19.4257 -19.4257 -19.2539 -19.2539 -19.2528 -19.2528 -19.2464 -19.2464 -19.2406 -19.2406 -16.4033 -16.4033 -16.3852 -16.3852 -5.5654 -5.5654 -5.5114 -5.5114 -5.0103 -5.0103 -4.8794 -4.8794 -3.8264 -3.8264 -3.7080 -3.7080 -3.6420 -3.6420 -3.5544 -3.5544 2.3628 2.3628 2.4119 2.4119 3.0969 3.0969 3.2423 3.2423 3.4280 3.4280 3.6509 3.6509 6.9226 6.9226 7.3157 7.3157 7.6483 7.6485 7.6643 7.6644 7.7614 7.9942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2074 ( 19266 PWs) bands (ev): -47.3729 -47.3729 -47.3725 -47.3725 -19.4285 -19.4285 -19.4257 -19.4257 -19.2539 -19.2539 -19.2528 -19.2528 -19.2464 -19.2464 -19.2407 -19.2407 -16.4031 -16.4031 -16.3853 -16.3853 -5.6155 -5.6155 -5.5219 -5.5219 -4.9830 -4.9830 -4.8595 -4.8595 -3.7865 -3.7865 -3.6645 -3.6645 -3.6563 -3.6563 -3.5609 -3.5609 2.1909 2.1909 2.2813 2.2813 3.0796 3.0796 3.2089 3.2089 3.4455 3.4455 3.6372 3.6372 7.0823 7.0823 7.3287 7.3287 7.7571 7.7571 7.9187 7.9187 8.1040 8.1040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 19226 PWs) bands (ev): -47.3731 -47.3731 -47.3722 -47.3722 -19.4302 -19.4302 -19.4241 -19.4241 -19.2554 -19.2554 -19.2526 -19.2526 -19.2484 -19.2484 -19.2368 -19.2368 -16.4147 -16.4147 -16.3764 -16.3764 -5.5025 -5.5025 -5.3858 -5.3858 -5.1445 -5.1445 -4.8736 -4.8736 -3.9208 -3.9208 -3.7199 -3.7199 -3.6303 -3.6303 -3.5835 -3.5835 2.5122 2.5122 2.7109 2.7109 3.0840 3.0840 3.1982 3.1982 3.4474 3.4474 3.7320 3.7320 6.8791 6.8791 6.9601 6.9601 7.6641 7.6644 7.6829 7.6829 7.7488 7.7488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2074 ( 19238 PWs) bands (ev): -47.3731 -47.3731 -47.3722 -47.3722 -19.4302 -19.4302 -19.4241 -19.4241 -19.2554 -19.2554 -19.2526 -19.2526 -19.2484 -19.2484 -19.2368 -19.2368 -16.4143 -16.4143 -16.3768 -16.3768 -5.5810 -5.5810 -5.3767 -5.3767 -5.1047 -5.1047 -4.8567 -4.8567 -3.8944 -3.8944 -3.7207 -3.7207 -3.6118 -3.6118 -3.5656 -3.5656 2.3025 2.3025 2.6062 2.6062 2.9731 2.9731 3.1894 3.1894 3.5214 3.5214 3.7193 3.7193 7.0845 7.0845 7.3643 7.3643 7.8007 7.8007 8.0344 8.0346 8.0772 8.0773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 19247 PWs) bands (ev): -47.3728 -47.3728 -47.3725 -47.3725 -19.4285 -19.4285 -19.4261 -19.4261 -19.2556 -19.2556 -19.2543 -19.2543 -19.2441 -19.2441 -19.2398 -19.2398 -16.3997 -16.3997 -16.3850 -16.3850 -5.5005 -5.5005 -5.4570 -5.4570 -5.0319 -5.0319 -4.9222 -4.9222 -3.8777 -3.8777 -3.7342 -3.7342 -3.6808 -3.6808 -3.6138 -3.6138 2.3847 2.3847 2.4793 2.4793 3.0675 3.0675 3.1691 3.1691 3.4070 3.4070 3.5996 3.5996 6.9583 6.9583 6.9954 6.9954 7.3976 7.3976 7.6658 7.6658 8.3290 8.3291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2074 ( 19245 PWs) bands (ev): -47.3728 -47.3728 -47.3725 -47.3725 -19.4285 -19.4285 -19.4261 -19.4261 -19.2556 -19.2556 -19.2543 -19.2543 -19.2441 -19.2441 -19.2398 -19.2398 -16.3995 -16.3995 -16.3851 -16.3851 -5.5470 -5.5470 -5.4736 -5.4736 -5.0073 -5.0073 -4.9019 -4.9019 -3.8438 -3.8438 -3.7103 -3.7103 -3.6650 -3.6650 -3.6203 -3.6203 2.2131 2.2131 2.3575 2.3575 2.9997 2.9997 3.2282 3.2282 3.3960 3.3960 3.5522 3.5522 7.1683 7.1683 7.2203 7.2203 7.8606 7.8606 8.1563 8.1563 8.4465 8.4466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 19270 PWs) bands (ev): -47.3727 -47.3727 -47.3726 -47.3726 -19.4281 -19.4281 -19.4272 -19.4272 -19.2571 -19.2571 -19.2565 -19.2565 -19.2409 -19.2409 -19.2393 -19.2393 -16.3921 -16.3921 -16.3865 -16.3865 -5.3698 -5.3698 -5.3496 -5.3496 -5.0717 -5.0717 -5.0199 -5.0199 -3.9283 -3.9283 -3.8558 -3.8558 -3.7309 -3.7309 -3.6834 -3.6834 2.3920 2.3920 2.5132 2.5132 3.0175 3.0175 3.1524 3.1524 3.4331 3.4331 3.4958 3.4958 6.8676 6.8676 7.0822 7.0822 7.3126 7.3126 7.4596 7.4596 9.3490 9.3491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2074 ( 19240 PWs) bands (ev): -47.3727 -47.3727 -47.3726 -47.3726 -19.4281 -19.4281 -19.4272 -19.4272 -19.2571 -19.2571 -19.2565 -19.2565 -19.2409 -19.2409 -19.2393 -19.2393 -16.3920 -16.3920 -16.3865 -16.3865 -5.4086 -5.4086 -5.3849 -5.3849 -5.0466 -5.0466 -4.9968 -4.9968 -3.9003 -3.9003 -3.8453 -3.8453 -3.7012 -3.7012 -3.6787 -3.6787 2.2571 2.2571 2.4497 2.4497 2.9077 2.9077 3.1903 3.1903 3.3432 3.3432 3.4667 3.4667 7.1605 7.1605 7.2861 7.2861 7.9956 7.9957 8.2135 8.2135 8.6772 8.6773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9406 ev ! total energy = -331.06241913 Ry Harris-Foulkes estimate = -331.06241913 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -208.47641628 Ry hartree contribution = 118.02791192 Ry xc contribution = -75.57533568 Ry ewald contribution = -165.03857910 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsNaTe.save init_run : 1.70s CPU 1.82s WALL ( 1 calls) electrons : 41.58s CPU 42.11s WALL ( 1 calls) Called by init_run: wfcinit : 1.00s CPU 1.04s WALL ( 1 calls) potinit : 0.05s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 34.52s CPU 34.97s WALL ( 10 calls) sum_band : 4.85s CPU 4.89s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 2.23s CPU 2.26s WALL ( 10 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.15s WALL ( 252 calls) cegterg : 31.83s CPU 32.20s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.32s WALL ( 120 calls) addusdens : 0.33s CPU 0.35s WALL ( 10 calls) Called by *egterg: h_psi : 22.63s CPU 23.02s WALL ( 628 calls) s_psi : 0.84s CPU 0.84s WALL ( 628 calls) g_psi : 0.02s CPU 0.04s WALL ( 496 calls) cdiaghg : 6.17s CPU 6.25s WALL ( 604 calls) cegterg:over : 1.08s CPU 1.08s WALL ( 496 calls) cegterg:upda : 1.01s CPU 0.94s WALL ( 496 calls) cegterg:last : 0.24s CPU 0.26s WALL ( 120 calls) cdiaghg:chol : 0.28s CPU 0.29s WALL ( 604 calls) cdiaghg:inve : 0.15s CPU 0.15s WALL ( 604 calls) cdiaghg:para : 0.32s CPU 0.34s WALL ( 1208 calls) Called by h_psi: h_psi:vloc : 19.78s CPU 20.10s WALL ( 628 calls) h_psi:vnl : 2.81s CPU 2.86s WALL ( 628 calls) add_vuspsi : 1.56s CPU 1.62s WALL ( 628 calls) General routines calbec : 1.67s CPU 1.66s WALL ( 748 calls) fft : 0.14s CPU 0.16s WALL ( 304 calls) ffts : 0.05s CPU 0.04s WALL ( 80 calls) fftw : 22.30s CPU 22.68s WALL ( 91728 calls) interpolate : 0.10s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 11.89s CPU 12.15s WALL ( 92112 calls) PWSCF : 47.08s CPU 48.74s WALL This run was terminated on: 14:29:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=