Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:43 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 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 53 43 11 3589 2641 363 Max 54 44 12 3598 2682 374 Sum 3869 3149 853 258729 192039 26531 bravais-lattice index = 14 lattice parameter (alat) = 14.1125 a.u. unit-cell volume = 4020.2929 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.112474 celldm(2)= 1.000000 celldm(3)= 1.430370 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 1.430370 ) 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 0.699120 ) PseudoPot. # 1 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 PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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. # 3 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Br 7.00 79.90400 Br( 1.00) Te 6.00 127.60000 Te( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7151848 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7151848 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7151848 ) 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 ) ( 0.5000000 ) 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 ) ( 0.7151848 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7151848 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7151848 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7151848 ) 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 ) ( 0.5000000 ) 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 ) ( 0.7151848 ) 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 ) 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= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2330400), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.2330400), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.2330400), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 258729 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 192039 G-vectors FFT dimensions: ( 64, 64, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.81 Mb ( 666, 178) NL pseudopotentials 1.89 Mb ( 333, 372) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3596) G-vector shells 0.01 Mb ( 1772) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.24 Mb ( 666, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 2.02 Mb ( 372, 2, 178) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 147.99134, renormalised to 148.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 67.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.56E-04, avg # of iterations = 1.2 total cpu time spent up to now is 18.5 secs total energy = -881.15274468 Ry Harris-Foulkes estimate = -881.96221314 Ry estimated scf accuracy < 1.05507340 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 3.0 total cpu time spent up to now is 26.8 secs total energy = -881.17340884 Ry Harris-Foulkes estimate = -882.22330441 Ry estimated scf accuracy < 2.46898290 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 3.0 total cpu time spent up to now is 34.2 secs total energy = -881.66272716 Ry Harris-Foulkes estimate = -881.68444004 Ry estimated scf accuracy < 0.04986379 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 4.2 total cpu time spent up to now is 42.1 secs total energy = -881.67380885 Ry Harris-Foulkes estimate = -881.67429365 Ry estimated scf accuracy < 0.00161297 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 6.7 total cpu time spent up to now is 52.7 secs total energy = -881.67418457 Ry Harris-Foulkes estimate = -881.67419079 Ry estimated scf accuracy < 0.00004679 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-08, avg # of iterations = 2.0 total cpu time spent up to now is 60.1 secs total energy = -881.67419564 Ry Harris-Foulkes estimate = -881.67419536 Ry estimated scf accuracy < 0.00000285 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 2.8 total cpu time spent up to now is 68.0 secs total energy = -881.67419637 Ry Harris-Foulkes estimate = -881.67419629 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-11, avg # of iterations = 2.7 total cpu time spent up to now is 75.6 secs total energy = -881.67419639 Ry Harris-Foulkes estimate = -881.67419640 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-12, avg # of iterations = 2.3 total cpu time spent up to now is 82.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23981 PWs) bands (ev): -11.1672 -11.1672 -10.9827 -10.9827 -10.2182 -10.2182 -10.1959 -10.1959 -10.1911 -10.1911 -10.1526 -10.1526 -10.1496 -10.1496 -10.1453 -10.1453 -10.1433 -10.1433 -9.8886 -9.8886 -9.8632 -9.8632 -9.8508 -9.8508 -7.6928 -7.6928 -7.6882 -7.6882 -7.6858 -7.6858 -7.6850 -7.6850 -7.6771 -7.6771 -7.6715 -7.6715 -7.6657 -7.6657 -7.6630 -7.6630 -7.2002 -7.2002 -6.9584 -6.9584 -5.5070 -5.5070 -5.4988 -5.4988 -5.4967 -5.4967 -5.4949 -5.4949 -5.4944 -5.4944 -5.4916 -5.4916 -5.4891 -5.4891 -5.4855 -5.4855 -5.4823 -5.4823 -5.4781 -5.4781 -5.4688 -5.4688 -5.4678 -5.4678 -1.0926 -1.0926 -0.9830 -0.9830 -0.9431 -0.9431 -0.9022 -0.9022 -0.8586 -0.8586 -0.8464 -0.8464 -0.6743 -0.6743 -0.4862 -0.4862 -0.3840 -0.3840 -0.3633 -0.3633 0.5958 0.5958 0.6034 0.6034 0.7131 0.7131 0.7823 0.7823 1.5382 1.5382 1.6811 1.6811 1.7215 1.7215 1.8028 1.8028 1.8498 1.8498 1.9696 1.9696 1.9948 1.9948 2.0211 2.0211 2.1178 2.1178 2.2526 2.2526 2.2572 2.2572 2.2599 2.2599 2.3274 2.3274 2.3513 2.3513 2.3806 2.3806 2.3833 2.3833 2.4918 2.4918 2.5279 2.5279 2.5948 2.5948 2.7293 2.7293 2.7356 2.7356 2.9253 2.9253 3.1350 3.1350 3.2145 3.2145 3.2514 3.2514 3.5093 3.5093 5.3832 5.3832 5.7991 5.7991 5.9109 5.9109 6.0140 6.0140 6.2474 6.2474 6.6253 6.6253 6.6326 6.6326 6.8785 6.8785 7.7201 7.7201 7.8112 7.8112 7.8944 7.8944 8.0206 8.0206 8.2195 8.2195 8.6599 8.6599 9.2721 9.2721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2330 ( 24018 PWs) bands (ev): -11.1273 -11.1273 -11.0361 -11.0361 -10.2458 -10.2458 -10.2177 -10.2177 -10.1522 -10.1522 -10.1505 -10.1505 -10.1448 -10.1448 -10.1438 -10.1438 -10.0751 -10.0751 -9.9422 -9.9422 -9.8601 -9.8601 -9.8539 -9.8539 -7.6915 -7.6915 -7.6891 -7.6891 -7.6856 -7.6856 -7.6852 -7.6852 -7.6738 -7.6738 -7.6702 -7.6702 -7.6673 -7.6673 -7.6667 -7.6667 -7.1405 -7.1405 -7.0197 -7.0197 -5.5046 -5.5046 -5.5003 -5.5003 -5.4954 -5.4954 -5.4945 -5.4945 -5.4941 -5.4941 -5.4923 -5.4923 -5.4871 -5.4871 -5.4834 -5.4834 -5.4821 -5.4821 -5.4767 -5.4767 -5.4734 -5.4734 -5.4715 -5.4715 -1.0867 -1.0867 -1.0321 -1.0321 -0.8987 -0.8987 -0.8545 -0.8545 -0.8496 -0.8496 -0.8138 -0.8138 -0.7257 -0.7257 -0.5887 -0.5887 -0.4716 -0.4716 -0.3625 -0.3625 0.7361 0.7361 0.8129 0.8129 0.9988 0.9988 1.0180 1.0180 1.2393 1.2393 1.2835 1.2835 1.5822 1.5822 1.6870 1.6870 1.7999 1.7999 1.8692 1.8692 1.9964 1.9964 2.0820 2.0820 2.1095 2.1095 2.2352 2.2352 2.2823 2.2823 2.3166 2.3166 2.3259 2.3259 2.3854 2.3854 2.4069 2.4069 2.4311 2.4311 2.5518 2.5518 2.5564 2.5564 2.6294 2.6294 2.7389 2.7389 2.8089 2.8089 2.9792 2.9792 3.0781 3.0781 3.1947 3.1947 3.2043 3.2043 3.4224 3.4224 5.5074 5.5074 5.7076 5.7076 6.0224 6.0224 6.1547 6.1547 6.1969 6.1969 6.3860 6.3860 6.9764 6.9764 7.0908 7.0908 7.4566 7.4566 7.5578 7.5578 8.1087 8.1087 8.2590 8.2590 8.3855 8.3855 8.7184 8.7184 8.7771 8.7772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 23994 PWs) bands (ev): -11.0921 -11.0921 -10.9871 -10.9871 -10.3283 -10.3283 -10.2521 -10.2521 -10.2100 -10.2100 -10.1986 -10.1986 -10.0860 -10.0860 -10.0818 -10.0818 -9.9990 -9.9990 -9.9323 -9.9323 -9.9241 -9.9241 -9.9111 -9.9111 -7.6919 -7.6919 -7.6888 -7.6888 -7.6880 -7.6880 -7.6872 -7.6872 -7.6765 -7.6765 -7.6737 -7.6737 -7.6673 -7.6673 -7.6654 -7.6654 -7.0950 -7.0950 -6.9752 -6.9752 -5.5043 -5.5043 -5.4997 -5.4997 -5.4979 -5.4979 -5.4973 -5.4973 -5.4944 -5.4944 -5.4934 -5.4934 -5.4925 -5.4925 -5.4879 -5.4879 -5.4849 -5.4849 -5.4814 -5.4814 -5.4700 -5.4700 -5.4695 -5.4695 -1.1438 -1.1438 -1.0871 -1.0871 -0.9723 -0.9723 -0.9115 -0.9115 -0.8126 -0.8126 -0.7288 -0.7288 -0.6561 -0.6561 -0.6070 -0.6070 -0.5136 -0.5136 -0.3925 -0.3925 0.7958 0.7958 0.9578 0.9578 1.0731 1.0731 1.2372 1.2372 1.3363 1.3363 1.5663 1.5663 1.6091 1.6091 1.7179 1.7179 1.7893 1.7893 1.8890 1.8890 2.0132 2.0132 2.0375 2.0375 2.0471 2.0471 2.0993 2.0993 2.1450 2.1450 2.1892 2.1892 2.2124 2.2124 2.2482 2.2482 2.3877 2.3877 2.4430 2.4430 2.4960 2.4960 2.6916 2.6916 2.7223 2.7223 2.7519 2.7519 2.8008 2.8008 2.9914 2.9914 3.0147 3.0147 3.0791 3.0791 3.1645 3.1645 3.4132 3.4132 5.4942 5.4942 5.7118 5.7118 6.0809 6.0809 6.2929 6.2929 6.3601 6.3601 6.5521 6.5521 6.8328 6.8328 6.8891 6.8891 7.1517 7.1517 7.3037 7.3037 7.8336 7.8336 7.8992 7.8992 8.2812 8.2812 8.4061 8.4061 8.4190 8.4190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.2330 ( 23999 PWs) bands (ev): -11.0648 -11.0648 -11.0116 -11.0116 -10.3692 -10.3692 -10.3346 -10.3346 -10.1175 -10.1175 -10.1154 -10.1154 -10.0846 -10.0846 -10.0825 -10.0825 -10.0102 -10.0102 -9.9541 -9.9541 -9.9304 -9.9304 -9.9261 -9.9261 -7.6914 -7.6914 -7.6901 -7.6901 -7.6875 -7.6875 -7.6870 -7.6870 -7.6742 -7.6742 -7.6714 -7.6714 -7.6695 -7.6695 -7.6673 -7.6673 -7.0666 -7.0666 -7.0067 -7.0067 -5.5034 -5.5034 -5.5010 -5.5010 -5.4979 -5.4979 -5.4977 -5.4977 -5.4937 -5.4937 -5.4932 -5.4932 -5.4908 -5.4908 -5.4887 -5.4887 -5.4822 -5.4822 -5.4780 -5.4780 -5.4751 -5.4751 -5.4716 -5.4716 -1.2648 -1.2648 -1.2274 -1.2274 -0.8703 -0.8703 -0.7870 -0.7870 -0.7579 -0.7579 -0.7113 -0.7113 -0.6085 -0.6085 -0.5521 -0.5521 -0.5067 -0.5067 -0.4514 -0.4514 0.8610 0.8610 0.9993 0.9993 1.0231 1.0231 1.2469 1.2469 1.3600 1.3600 1.4001 1.4001 1.5581 1.5581 1.6047 1.6047 1.6980 1.6980 1.7840 1.7840 1.8681 1.8681 1.9239 1.9239 1.9775 1.9775 2.0896 2.0896 2.1619 2.1619 2.2581 2.2581 2.3441 2.3441 2.4332 2.4332 2.5323 2.5323 2.5981 2.5981 2.6562 2.6562 2.6872 2.6872 2.7380 2.7380 2.7790 2.7790 2.8196 2.8196 2.9693 2.9693 2.9975 2.9975 3.0451 3.0451 3.1973 3.1973 3.3736 3.3736 5.2846 5.2846 5.4419 5.4419 6.1854 6.1854 6.3376 6.3376 6.5236 6.5236 6.6470 6.6470 6.8209 6.8209 6.8324 6.8324 6.9741 6.9741 7.0797 7.0797 8.0357 8.0357 8.0624 8.0624 8.2985 8.2985 8.3870 8.3870 8.5741 8.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 24006 PWs) bands (ev): -11.0349 -11.0349 -10.9761 -10.9761 -10.2789 -10.2789 -10.2054 -10.2054 -10.2052 -10.2052 -10.1977 -10.1977 -10.1694 -10.1694 -10.1550 -10.1550 -10.0513 -10.0513 -10.0097 -10.0097 -9.9059 -9.9059 -9.8694 -9.8694 -7.6925 -7.6925 -7.6904 -7.6904 -7.6898 -7.6898 -7.6890 -7.6890 -7.6766 -7.6766 -7.6752 -7.6752 -7.6682 -7.6682 -7.6672 -7.6672 -7.0171 -7.0171 -6.9578 -6.9578 -5.5045 -5.5045 -5.5021 -5.5021 -5.5010 -5.5010 -5.5007 -5.5007 -5.4957 -5.4957 -5.4948 -5.4948 -5.4942 -5.4942 -5.4914 -5.4914 -5.4845 -5.4845 -5.4829 -5.4829 -5.4704 -5.4704 -5.4692 -5.4692 -1.0277 -1.0277 -1.0253 -1.0253 -0.9546 -0.9546 -0.9272 -0.9272 -0.8796 -0.8796 -0.8410 -0.8410 -0.7429 -0.7429 -0.6839 -0.6839 -0.4753 -0.4753 -0.4048 -0.4048 0.9892 0.9892 1.0280 1.0280 1.2311 1.2311 1.2768 1.2768 1.4242 1.4242 1.5525 1.5525 1.6472 1.6472 1.7858 1.7858 1.8324 1.8324 1.8713 1.8713 1.9460 1.9460 2.0169 2.0169 2.0483 2.0483 2.0956 2.0956 2.1844 2.1844 2.2056 2.2056 2.2588 2.2588 2.3311 2.3311 2.3416 2.3416 2.4050 2.4050 2.4568 2.4568 2.5122 2.5122 2.5487 2.5487 2.6108 2.6108 2.6770 2.6770 2.7812 2.7812 3.0362 3.0362 3.1843 3.1843 3.4157 3.4157 3.4358 3.4358 5.7275 5.7275 5.8705 5.8705 6.2050 6.2050 6.2986 6.2986 6.3372 6.3372 6.4403 6.4403 6.6018 6.6018 6.7583 6.7583 6.8880 6.8880 7.0469 7.0469 7.7663 7.7663 7.9672 7.9672 8.0240 8.0240 8.1562 8.1562 8.3756 8.3756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2330 ( 24011 PWs) bands (ev): -11.0165 -11.0165 -10.9864 -10.9864 -10.3410 -10.3410 -10.3163 -10.3163 -10.1666 -10.1666 -10.1593 -10.1593 -10.1167 -10.1167 -10.0989 -10.0989 -10.0216 -10.0216 -9.9877 -9.9877 -9.9383 -9.9383 -9.9081 -9.9081 -7.6921 -7.6921 -7.6909 -7.6909 -7.6898 -7.6898 -7.6890 -7.6890 -7.6746 -7.6746 -7.6729 -7.6729 -7.6702 -7.6702 -7.6688 -7.6688 -7.0040 -7.0040 -6.9743 -6.9743 -5.5039 -5.5039 -5.5027 -5.5027 -5.5006 -5.5006 -5.5002 -5.5002 -5.4952 -5.4952 -5.4943 -5.4943 -5.4939 -5.4939 -5.4922 -5.4922 -5.4819 -5.4819 -5.4795 -5.4795 -5.4747 -5.4747 -5.4725 -5.4725 -1.1322 -1.1322 -1.1044 -1.1044 -0.9457 -0.9457 -0.9375 -0.9375 -0.8320 -0.8320 -0.7810 -0.7810 -0.6585 -0.6585 -0.6067 -0.6067 -0.4822 -0.4822 -0.4550 -0.4550 1.0486 1.0486 1.0872 1.0872 1.2242 1.2242 1.3066 1.3066 1.3422 1.3422 1.3899 1.3899 1.6116 1.6116 1.7042 1.7042 1.8304 1.8304 1.8801 1.8801 1.9817 1.9817 2.0308 2.0308 2.0863 2.0863 2.1133 2.1133 2.1591 2.1591 2.2416 2.2416 2.2663 2.2663 2.3438 2.3438 2.3881 2.3881 2.4541 2.4541 2.5009 2.5009 2.5458 2.5458 2.6179 2.6179 2.6819 2.6819 2.6981 2.6981 2.7850 2.7850 2.9321 2.9321 3.0084 3.0084 3.3976 3.3976 3.4229 3.4229 5.6849 5.6849 5.7535 5.7535 6.1448 6.1448 6.2598 6.2598 6.5252 6.5252 6.5626 6.5626 6.7027 6.7027 6.8103 6.8103 6.8462 6.8462 6.9799 6.9799 7.7495 7.7495 7.8601 7.8601 7.9731 7.9731 8.1310 8.1310 8.3609 8.3609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1759 ev ! total energy = -881.67419640 Ry Harris-Foulkes estimate = -881.67419640 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -176.07858533 Ry hartree contribution = 162.92740516 Ry xc contribution = -265.61843355 Ry ewald contribution = -602.90458267 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Tl2TeBr6.save init_run : 2.63s CPU 2.91s WALL ( 1 calls) electrons : 73.59s CPU 76.26s WALL ( 1 calls) Called by init_run: wfcinit : 2.09s CPU 2.16s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 62.79s CPU 64.20s WALL ( 10 calls) sum_band : 9.33s CPU 9.96s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.09s WALL ( 10 calls) newd : 1.35s CPU 1.98s WALL ( 10 calls) mix_rho : 0.09s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.15s WALL ( 126 calls) cegterg : 60.69s CPU 62.03s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.58s WALL ( 60 calls) addusdens : 0.75s CPU 1.32s WALL ( 10 calls) Called by *egterg: h_psi : 39.74s CPU 40.37s WALL ( 245 calls) s_psi : 3.65s CPU 3.64s WALL ( 245 calls) g_psi : 0.06s CPU 0.07s WALL ( 179 calls) cdiaghg : 10.72s CPU 10.75s WALL ( 233 calls) cegterg:over : 3.23s CPU 3.24s WALL ( 179 calls) cegterg:upda : 2.39s CPU 2.42s WALL ( 179 calls) cegterg:last : 1.04s CPU 1.06s WALL ( 60 calls) cdiaghg:chol : 0.57s CPU 0.57s WALL ( 233 calls) cdiaghg:inve : 0.38s CPU 0.43s WALL ( 233 calls) cdiaghg:para : 0.90s CPU 0.87s WALL ( 466 calls) Called by h_psi: h_psi:vloc : 32.98s CPU 33.48s WALL ( 245 calls) h_psi:vnl : 6.58s CPU 6.71s WALL ( 245 calls) add_vuspsi : 3.05s CPU 3.19s WALL ( 245 calls) General routines calbec : 4.81s CPU 4.79s WALL ( 305 calls) fft : 0.29s CPU 0.32s WALL ( 304 calls) ffts : 0.05s CPU 0.06s WALL ( 80 calls) fftw : 37.25s CPU 37.94s WALL ( 132680 calls) interpolate : 0.12s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 19.20s CPU 19.26s WALL ( 133064 calls) PWSCF : 1m22.38s CPU 1m28.03s WALL This run was terminated on: 4:23:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=