Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:27:19 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 23 6 1287 1003 146 Max 28 24 7 1296 1026 155 Sum 1969 1675 463 92867 73091 10697 bravais-lattice index = 14 lattice parameter (alat) = 11.6596 a.u. unit-cell volume = 1793.2156 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 11.659609 celldm(2)= 1.000000 celldm(3)= 1.306321 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 1.306321 ) 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 0.765509 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6531605 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6531605 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6531605 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6531605 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6531605 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6531605 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6531605 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6531605 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6531605 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6531605 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6531605 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6531605 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2551696), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2551696), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2551696), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2551696), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2551696), wk = 0.1600000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 92867 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 73091 G-vectors FFT dimensions: ( 50, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 256, 76) NL pseudopotentials 0.40 Mb ( 128, 204) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1291) G-vector shells 0.00 Mb ( 632) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 256, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.47 Mb ( 204, 2, 76) Arrays for rho mixing 0.36 Mb ( 2916, 8) Initial potential from superposition of free atoms starting charge 63.99200, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 40.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.6 secs total energy = -506.99106562 Ry Harris-Foulkes estimate = -507.97821175 Ry estimated scf accuracy < 1.22984932 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 4.4 total cpu time spent up to now is 8.6 secs total energy = -506.22566689 Ry Harris-Foulkes estimate = -509.07594390 Ry estimated scf accuracy < 9.55527321 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 3.1 total cpu time spent up to now is 11.3 secs total energy = -507.69580106 Ry Harris-Foulkes estimate = -507.70285154 Ry estimated scf accuracy < 0.18762298 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 13.2 secs total energy = -507.64534980 Ry Harris-Foulkes estimate = -507.69799982 Ry estimated scf accuracy < 0.16437908 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.3 secs total energy = -507.66274047 Ry Harris-Foulkes estimate = -507.66402947 Ry estimated scf accuracy < 0.00477933 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-06, avg # of iterations = 4.8 total cpu time spent up to now is 18.5 secs total energy = -507.66300506 Ry Harris-Foulkes estimate = -507.66750410 Ry estimated scf accuracy < 0.02092304 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-06, avg # of iterations = 2.0 total cpu time spent up to now is 20.7 secs total energy = -507.66374004 Ry Harris-Foulkes estimate = -507.66438404 Ry estimated scf accuracy < 0.00215268 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 2.3 total cpu time spent up to now is 22.8 secs total energy = -507.66395936 Ry Harris-Foulkes estimate = -507.66396892 Ry estimated scf accuracy < 0.00006533 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 4.0 total cpu time spent up to now is 25.5 secs total energy = -507.66397565 Ry Harris-Foulkes estimate = -507.66398190 Ry estimated scf accuracy < 0.00001629 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 27.7 secs total energy = -507.66397588 Ry Harris-Foulkes estimate = -507.66397702 Ry estimated scf accuracy < 0.00000367 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-09, avg # of iterations = 2.8 total cpu time spent up to now is 30.1 secs total energy = -507.66397611 Ry Harris-Foulkes estimate = -507.66397744 Ry estimated scf accuracy < 0.00000660 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-09, avg # of iterations = 1.7 total cpu time spent up to now is 32.1 secs total energy = -507.66397603 Ry Harris-Foulkes estimate = -507.66397645 Ry estimated scf accuracy < 0.00000124 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 34.5 secs total energy = -507.66397628 Ry Harris-Foulkes estimate = -507.66397631 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 2.3 total cpu time spent up to now is 36.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9189 PWs) bands (ev): -9.5042 -9.5042 -9.4818 -9.4818 -9.4661 -9.4661 -9.4618 -9.4618 -8.8833 -8.8833 -8.8821 -8.8821 -8.8656 -8.8656 -8.8637 -8.8637 -7.3381 -7.3381 -7.3018 -7.3018 -7.2766 -7.2766 -7.2650 -7.2650 -7.2593 -7.2593 -7.2585 -7.2585 -7.0905 -7.0905 -7.0434 -7.0434 -6.6843 -6.6843 -6.6820 -6.6820 -6.6723 -6.6723 -6.6702 -6.6702 -6.6635 -6.6635 -6.5981 -6.5981 -2.9075 -2.9075 -1.8400 -1.8400 -1.5023 -1.5023 -0.7818 -0.7818 2.3343 2.3343 2.4527 2.4527 2.4957 2.4957 2.5385 2.5385 2.5993 2.5993 2.9900 2.9900 3.8236 3.8236 3.8734 3.8734 4.7321 4.7321 5.5779 5.5779 5.7678 5.7678 6.5411 6.5416 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 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 0.2552 ( 9128 PWs) bands (ev): -9.4981 -9.4981 -9.4868 -9.4868 -9.4650 -9.4650 -9.4628 -9.4628 -8.8826 -8.8826 -8.8821 -8.8821 -8.8651 -8.8651 -8.8641 -8.8641 -7.3223 -7.3223 -7.2927 -7.2927 -7.2905 -7.2905 -7.2743 -7.2743 -7.2613 -7.2613 -7.2598 -7.2598 -7.0709 -7.0709 -7.0474 -7.0474 -6.6837 -6.6837 -6.6826 -6.6826 -6.6694 -6.6694 -6.6653 -6.6653 -6.6611 -6.6611 -6.6247 -6.6247 -2.7699 -2.7699 -2.3491 -2.3491 -1.0778 -1.0778 -0.8430 -0.8430 2.3962 2.3962 2.4793 2.4793 2.5015 2.5015 2.5772 2.5772 2.6403 2.6403 2.9933 2.9933 3.9359 3.9359 4.2829 4.2829 4.8860 4.8860 5.1765 5.1765 5.4661 5.4661 5.9209 5.9209 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 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 0.2309-0.0000 ( 9177 PWs) bands (ev): -9.5042 -9.5042 -9.4820 -9.4820 -9.4659 -9.4659 -9.4618 -9.4618 -8.8828 -8.8828 -8.8813 -8.8813 -8.8656 -8.8656 -8.8646 -8.8646 -7.3382 -7.3382 -7.3080 -7.3080 -7.2755 -7.2755 -7.2671 -7.2671 -7.2636 -7.2636 -7.2579 -7.2579 -7.0716 -7.0716 -7.0246 -7.0246 -6.6860 -6.6860 -6.6812 -6.6812 -6.6803 -6.6803 -6.6671 -6.6671 -6.6543 -6.6543 -6.5953 -6.5953 -2.8730 -2.8730 -1.7861 -1.7861 -1.5724 -1.5724 -1.0381 -1.0381 2.0958 2.0958 2.3649 2.3649 2.4281 2.4281 2.5607 2.5607 2.6722 2.6722 2.9319 2.9319 3.6626 3.6626 4.3724 4.3724 5.2824 5.2824 5.4544 5.4544 6.0368 6.0368 6.2388 6.2388 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 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 0.2309 0.2552 ( 9156 PWs) bands (ev): -9.4981 -9.4981 -9.4870 -9.4870 -9.4649 -9.4649 -9.4628 -9.4628 -8.8821 -8.8821 -8.8813 -8.8813 -8.8654 -8.8654 -8.8649 -8.8649 -7.3228 -7.3228 -7.2985 -7.2985 -7.2900 -7.2900 -7.2766 -7.2766 -7.2646 -7.2646 -7.2604 -7.2604 -7.0518 -7.0518 -7.0285 -7.0285 -6.6851 -6.6851 -6.6827 -6.6827 -6.6772 -6.6772 -6.6697 -6.6697 -6.6471 -6.6471 -6.6182 -6.6182 -2.7282 -2.7282 -2.3006 -2.3006 -1.2174 -1.2174 -1.0740 -1.0740 2.2138 2.2138 2.3983 2.3983 2.4509 2.4509 2.5015 2.5015 2.7848 2.7848 2.9988 2.9988 4.2545 4.2545 4.3957 4.3957 5.1114 5.1114 5.3144 5.3144 5.5859 5.5859 6.0605 6.0605 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 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 0.4619-0.0000 ( 9132 PWs) bands (ev): -9.5040 -9.5040 -9.4823 -9.4823 -9.4657 -9.4657 -9.4619 -9.4619 -8.8817 -8.8817 -8.8799 -8.8799 -8.8664 -8.8664 -8.8659 -8.8659 -7.3385 -7.3385 -7.3183 -7.3183 -7.2748 -7.2748 -7.2736 -7.2736 -7.2635 -7.2635 -7.2569 -7.2569 -7.0421 -7.0421 -6.9988 -6.9988 -6.6871 -6.6871 -6.6856 -6.6856 -6.6803 -6.6803 -6.6694 -6.6694 -6.6289 -6.6289 -6.5978 -6.5978 -2.7719 -2.7719 -1.7463 -1.7463 -1.6932 -1.6932 -1.4174 -1.4174 1.8179 1.8179 2.1527 2.1527 2.4133 2.4133 2.4997 2.4997 2.8104 2.8104 2.9582 2.9582 3.9316 3.9316 5.0245 5.0245 5.1935 5.1935 5.7716 5.7716 5.8884 5.8884 5.9538 5.9538 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 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 0.4619 0.2552 ( 9135 PWs) bands (ev): -9.4980 -9.4980 -9.4872 -9.4872 -9.4647 -9.4647 -9.4628 -9.4628 -8.8809 -8.8809 -8.8800 -8.8800 -8.8663 -8.8663 -8.8660 -8.8660 -7.3233 -7.3233 -7.3075 -7.3075 -7.2895 -7.2895 -7.2806 -7.2806 -7.2675 -7.2675 -7.2608 -7.2608 -7.0234 -7.0234 -7.0021 -7.0021 -6.6864 -6.6864 -6.6837 -6.6837 -6.6818 -6.6818 -6.6735 -6.6735 -6.6262 -6.6262 -6.6114 -6.6114 -2.6104 -2.6104 -2.1802 -2.1802 -1.5316 -1.5316 -1.4585 -1.4585 1.9717 1.9717 2.3018 2.3018 2.4416 2.4416 2.7293 2.7293 2.9492 2.9492 3.0428 3.0428 4.2822 4.2822 4.7407 4.7407 4.8906 4.8906 5.2631 5.2631 5.6760 5.6760 5.9707 5.9707 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 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 = 0.2000 0.3464-0.0000 ( 9127 PWs) bands (ev): -9.5040 -9.5040 -9.4822 -9.4822 -9.4657 -9.4657 -9.4619 -9.4619 -8.8818 -8.8818 -8.8802 -8.8802 -8.8675 -8.8675 -8.8643 -8.8643 -7.3384 -7.3384 -7.3154 -7.3154 -7.2740 -7.2740 -7.2730 -7.2730 -7.2656 -7.2656 -7.2572 -7.2572 -7.0507 -7.0507 -6.9986 -6.9986 -6.6872 -6.6872 -6.6848 -6.6848 -6.6795 -6.6795 -6.6696 -6.6696 -6.6428 -6.6428 -6.5893 -6.5893 -2.7897 -2.7897 -1.7120 -1.7120 -1.6652 -1.6652 -1.4235 -1.4235 2.1371 2.1371 2.1939 2.1939 2.2625 2.2625 2.4855 2.4855 2.7551 2.7551 2.9888 2.9888 3.7672 3.7672 4.8294 4.8294 5.2629 5.2629 5.4161 5.4161 5.8504 5.8504 6.4298 6.4298 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 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 = 0.2000 0.3464 0.2552 ( 9132 PWs) bands (ev): -9.4980 -9.4980 -9.4871 -9.4871 -9.4647 -9.4647 -9.4628 -9.4628 -8.8811 -8.8811 -8.8803 -8.8803 -8.8675 -8.8675 -8.8643 -8.8643 -7.3233 -7.3233 -7.3051 -7.3051 -7.2904 -7.2904 -7.2787 -7.2787 -7.2693 -7.2693 -7.2597 -7.2597 -7.0375 -7.0375 -6.9968 -6.9968 -6.6862 -6.6862 -6.6835 -6.6835 -6.6812 -6.6812 -6.6719 -6.6719 -6.6441 -6.6441 -6.6008 -6.6008 -2.6316 -2.6316 -2.1982 -2.1982 -1.4539 -1.4539 -1.4342 -1.4342 2.1728 2.1728 2.2587 2.2587 2.5209 2.5209 2.7474 2.7474 2.8290 2.8290 2.9465 2.9465 4.1546 4.1546 4.6289 4.6289 4.8474 4.8474 5.3464 5.3464 5.8554 5.8554 6.1550 6.1550 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 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 = 0.2000 0.5774-0.0000 ( 9114 PWs) bands (ev): -9.5040 -9.5040 -9.4824 -9.4824 -9.4656 -9.4656 -9.4620 -9.4620 -8.8809 -8.8809 -8.8798 -8.8798 -8.8692 -8.8692 -8.8638 -8.8638 -7.3386 -7.3386 -7.3193 -7.3193 -7.2774 -7.2774 -7.2730 -7.2730 -7.2666 -7.2666 -7.2568 -7.2568 -7.0424 -7.0424 -6.9788 -6.9788 -6.6879 -6.6879 -6.6849 -6.6849 -6.6799 -6.6799 -6.6690 -6.6690 -6.6428 -6.6428 -6.5805 -6.5805 -2.6886 -2.6886 -1.7876 -1.7876 -1.6641 -1.6641 -1.6469 -1.6469 1.9018 1.9018 2.1784 2.1784 2.2508 2.2508 2.5841 2.5841 2.9992 2.9992 3.0230 3.0230 4.0327 4.0327 4.7059 4.7059 4.7987 4.7987 5.3058 5.3058 5.7361 5.7361 6.7161 6.7161 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 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 = 0.2000 0.5774 0.2552 ( 9144 PWs) bands (ev): -9.4980 -9.4980 -9.4872 -9.4872 -9.4647 -9.4647 -9.4629 -9.4629 -8.8802 -8.8802 -8.8796 -8.8796 -8.8692 -8.8692 -8.8638 -8.8638 -7.3235 -7.3235 -7.3088 -7.3088 -7.2909 -7.2909 -7.2799 -7.2799 -7.2716 -7.2716 -7.2592 -7.2592 -7.0337 -7.0337 -6.9737 -6.9737 -6.6866 -6.6866 -6.6836 -6.6836 -6.6825 -6.6825 -6.6716 -6.6716 -6.6497 -6.6497 -6.5846 -6.5846 -2.5114 -2.5114 -2.0680 -2.0680 -1.7086 -1.7086 -1.6911 -1.6911 2.1738 2.1738 2.2768 2.2768 2.5870 2.5870 2.8423 2.8423 2.9933 2.9933 3.0071 3.0071 3.9786 3.9786 4.3035 4.3035 4.7308 4.7308 5.4493 5.4493 5.9856 5.9856 6.2969 6.2969 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 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 3.3740 ev ! total energy = -507.66397630 Ry Harris-Foulkes estimate = -507.66397630 Ry estimated scf accuracy < 9.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -188.10689916 Ry hartree contribution = 128.43074179 Ry xc contribution = -138.05856982 Ry ewald contribution = -309.92924911 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Tl2S.save init_run : 1.06s CPU 1.16s WALL ( 1 calls) electrons : 32.82s CPU 33.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.78s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.48s CPU 26.88s WALL ( 14 calls) sum_band : 5.05s CPU 5.13s WALL ( 14 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.04s WALL ( 15 calls) newd : 1.24s CPU 1.25s WALL ( 15 calls) mix_rho : 0.05s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 290 calls) cegterg : 25.44s CPU 25.77s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.94s WALL ( 140 calls) addusdens : 0.52s CPU 0.51s WALL ( 14 calls) Called by *egterg: h_psi : 16.59s CPU 16.91s WALL ( 524 calls) s_psi : 1.01s CPU 1.00s WALL ( 524 calls) g_psi : 0.01s CPU 0.02s WALL ( 374 calls) cdiaghg : 6.23s CPU 6.20s WALL ( 514 calls) cegterg:over : 0.77s CPU 0.82s WALL ( 374 calls) cegterg:upda : 0.54s CPU 0.55s WALL ( 374 calls) cegterg:last : 0.21s CPU 0.25s WALL ( 140 calls) cdiaghg:chol : 0.32s CPU 0.28s WALL ( 514 calls) cdiaghg:inve : 0.18s CPU 0.17s WALL ( 514 calls) cdiaghg:para : 0.35s CPU 0.35s WALL ( 1028 calls) Called by h_psi: h_psi:vloc : 14.23s CPU 14.60s WALL ( 524 calls) h_psi:vnl : 2.31s CPU 2.27s WALL ( 524 calls) add_vuspsi : 1.22s CPU 1.19s WALL ( 524 calls) General routines calbec : 1.56s CPU 1.50s WALL ( 664 calls) fft : 0.13s CPU 0.12s WALL ( 449 calls) ffts : 0.02s CPU 0.03s WALL ( 116 calls) fftw : 16.61s CPU 17.15s WALL ( 122592 calls) interpolate : 0.04s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 11.25s CPU 11.44s WALL ( 123157 calls) PWSCF : 37.25s CPU 39.19s WALL This run was terminated on: 9:27:59 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=