Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:49 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 49 38 10 1951 1321 190 Max 50 39 11 1956 1331 196 Sum 3571 2749 757 140639 95433 13851 bravais-lattice index = 14 lattice parameter (alat) = 14.1374 a.u. unit-cell volume = 1997.9910 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 259.0000 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)= 14.137399 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 Sn 14.00 118.71000 Sn( 1.00) Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 140639 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 95433 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 332, 88) NL pseudopotentials 0.47 Mb ( 166, 186) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.01 Mb ( 1954) G-vector shells 0.01 Mb ( 702) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.78 Mb ( 332, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.50 Mb ( 186, 2, 88) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.95306, renormalised to 74.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 62.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 3.2 total cpu time spent up to now is 15.8 secs total energy = -460.95951084 Ry Harris-Foulkes estimate = -461.11331899 Ry estimated scf accuracy < 0.22696975 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 3.0 total cpu time spent up to now is 20.9 secs total energy = -460.98985031 Ry Harris-Foulkes estimate = -461.09007747 Ry estimated scf accuracy < 0.18531897 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 2.2 total cpu time spent up to now is 25.2 secs total energy = -461.03768460 Ry Harris-Foulkes estimate = -461.04650536 Ry estimated scf accuracy < 0.01997890 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 3.2 total cpu time spent up to now is 29.8 secs total energy = -461.04196039 Ry Harris-Foulkes estimate = -461.04199888 Ry estimated scf accuracy < 0.00046582 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-07, avg # of iterations = 6.0 total cpu time spent up to now is 35.6 secs total energy = -461.04205068 Ry Harris-Foulkes estimate = -461.04204483 Ry estimated scf accuracy < 0.00000616 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 40.7 secs total energy = -461.04205384 Ry Harris-Foulkes estimate = -461.04205392 Ry estimated scf accuracy < 0.00000095 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 3.0 total cpu time spent up to now is 45.1 secs total energy = -461.04205416 Ry Harris-Foulkes estimate = -461.04205406 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-11, avg # of iterations = 3.0 total cpu time spent up to now is 50.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11935 PWs) bands (ev): -22.0027 -22.0027 -22.0000 -22.0000 -18.5139 -18.5139 -18.5139 -18.5139 -17.5048 -17.5048 -17.5048 -17.5048 -17.4351 -17.4351 -11.1294 -11.1294 -10.3813 -10.3813 -10.3692 -10.3692 -10.3692 -10.3692 -9.9643 -9.9643 -9.9643 -9.9643 -6.7320 -6.7320 -6.7017 -6.7017 -5.8724 -5.8724 -5.8724 -5.8724 -5.8316 -5.8316 -5.8316 -5.8316 -3.8009 -3.8009 -0.4377 -0.4377 -0.4377 -0.4377 -0.4094 -0.4094 0.7717 0.7717 0.7717 0.7717 0.9593 0.9593 2.1024 2.1024 2.1024 2.1024 2.1260 2.1260 2.3364 2.3364 2.3434 2.3434 2.3434 2.3434 2.6741 2.6741 2.6741 2.6741 2.7944 2.7944 3.1209 3.1209 3.1209 3.1209 4.3717 4.3717 7.6724 7.6724 8.1558 8.1559 8.4479 8.4479 8.4479 8.4480 8.8159 8.8159 9.0077 9.0077 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 0.0000 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 0.3062 ( 11921 PWs) bands (ev): -22.0023 -22.0023 -22.0004 -22.0004 -18.5139 -18.5139 -18.5139 -18.5139 -17.5049 -17.5049 -17.5048 -17.5048 -17.4351 -17.4351 -11.0819 -11.0819 -10.4511 -10.4511 -10.3489 -10.3489 -10.3410 -10.3410 -10.0014 -10.0014 -10.0011 -10.0011 -6.7162 -6.7162 -6.6954 -6.6954 -5.8589 -5.8589 -5.8460 -5.8460 -5.8292 -5.8292 -5.8192 -5.8192 -3.6725 -3.6725 -0.5872 -0.5872 -0.2527 -0.2527 -0.2312 -0.2312 0.7963 0.7963 0.8641 0.8641 1.0571 1.0571 1.7897 1.7897 1.8857 1.8857 2.0176 2.0176 2.0446 2.0446 2.0587 2.0587 2.3106 2.3106 2.4547 2.4547 2.6495 2.6495 2.6744 2.6744 2.9397 2.9397 2.9614 2.9614 4.9109 4.9109 8.1596 8.1596 8.2664 8.2664 8.8887 8.8887 9.0588 9.0588 9.2190 9.2190 9.4023 9.4076 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 0.0000 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 0.0000-0.6124 ( 11900 PWs) bands (ev): -22.0013 -22.0013 -22.0013 -22.0013 -18.5139 -18.5139 -18.5139 -18.5139 -17.5049 -17.5049 -17.5049 -17.5049 -17.4351 -17.4351 -11.0206 -11.0206 -10.5417 -10.5417 -10.3137 -10.3137 -10.3053 -10.3053 -10.0459 -10.0459 -10.0455 -10.0455 -6.6959 -6.6959 -6.6942 -6.6942 -5.8371 -5.8371 -5.8351 -5.8351 -5.8141 -5.8141 -5.8124 -5.8124 -3.5322 -3.5322 -0.7481 -0.7481 -0.0015 -0.0015 0.0215 0.0215 0.8910 0.8910 0.9870 0.9870 1.2576 1.2576 1.3319 1.3319 1.5710 1.5710 1.6498 1.6498 1.7138 1.7138 1.7665 1.7665 2.3704 2.3704 2.5175 2.5175 2.5410 2.5410 2.6656 2.6656 2.7095 2.7095 2.8580 2.8580 5.4065 5.4065 7.9204 7.9204 9.1700 9.1700 9.3193 9.3193 9.5562 9.5562 9.7514 9.7515 10.0414 10.0425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 11921 PWs) bands (ev): -22.0023 -22.0023 -22.0004 -22.0004 -18.5139 -18.5139 -18.5139 -18.5139 -17.5048 -17.5048 -17.5048 -17.5048 -17.4351 -17.4351 -11.0819 -11.0819 -10.4511 -10.4511 -10.3489 -10.3489 -10.3410 -10.3410 -10.0014 -10.0014 -10.0011 -10.0011 -6.7162 -6.7162 -6.6954 -6.6954 -5.8589 -5.8589 -5.8460 -5.8460 -5.8292 -5.8292 -5.8192 -5.8192 -3.6725 -3.6725 -0.5872 -0.5872 -0.2527 -0.2527 -0.2312 -0.2312 0.7963 0.7963 0.8641 0.8641 1.0571 1.0571 1.7897 1.7897 1.8857 1.8857 2.0176 2.0176 2.0446 2.0446 2.0587 2.0587 2.3106 2.3106 2.4547 2.4547 2.6495 2.6495 2.6744 2.6744 2.9397 2.9397 2.9614 2.9614 4.9109 4.9109 8.1596 8.1596 8.2664 8.2665 8.8887 8.8887 9.0588 9.0588 9.2190 9.2190 9.4066 9.4078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 11967 PWs) bands (ev): -22.0022 -22.0022 -22.0004 -22.0004 -18.5139 -18.5139 -18.5139 -18.5139 -17.5049 -17.5049 -17.5048 -17.5048 -17.4352 -17.4352 -11.0674 -11.0674 -10.3904 -10.3904 -10.3791 -10.3791 -10.3788 -10.3788 -10.0651 -10.0651 -9.9608 -9.9608 -6.7114 -6.7114 -6.6929 -6.6929 -5.8498 -5.8498 -5.8434 -5.8434 -5.8249 -5.8249 -5.8171 -5.8171 -3.6289 -3.6289 -0.3775 -0.3775 -0.3373 -0.3373 -0.3010 -0.3010 0.6818 0.6818 0.9678 0.9678 1.1419 1.1419 1.6755 1.6755 1.8490 1.8490 1.9807 1.9807 1.9944 1.9944 2.1959 2.1959 2.3214 2.3214 2.3304 2.3304 2.4877 2.4877 2.5510 2.5510 2.7305 2.7305 3.0347 3.0347 5.0883 5.0883 8.4573 8.4573 8.5889 8.5889 8.8865 8.8865 8.9921 8.9921 9.4327 9.4327 9.4678 9.4679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 11957 PWs) bands (ev): -22.0016 -22.0016 -22.0010 -22.0010 -18.5139 -18.5139 -18.5139 -18.5139 -17.5049 -17.5049 -17.5049 -17.5049 -17.4352 -17.4352 -11.0071 -11.0071 -10.4814 -10.4814 -10.3575 -10.3575 -10.3477 -10.3477 -10.0983 -10.0983 -9.9965 -9.9965 -6.6942 -6.6942 -6.6886 -6.6886 -5.8312 -5.8312 -5.8231 -5.8231 -5.8175 -5.8175 -5.8097 -5.8097 -3.4863 -3.4863 -0.5266 -0.5266 -0.1478 -0.1478 -0.0571 -0.0571 0.7260 0.7260 1.0415 1.0415 1.2669 1.2669 1.4534 1.4534 1.5201 1.5201 1.6623 1.6623 1.9274 1.9274 1.9671 1.9671 2.1960 2.1960 2.2791 2.2791 2.3644 2.3644 2.4770 2.4770 2.5624 2.5624 2.8728 2.8728 5.5764 5.5764 8.5081 8.5081 9.3090 9.3090 9.4328 9.4328 9.6905 9.6905 9.8766 9.8766 10.0596 10.0596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 11906 PWs) bands (ev): -22.0017 -22.0017 -22.0008 -22.0008 -18.5139 -18.5139 -18.5139 -18.5139 -17.5049 -17.5049 -17.5049 -17.5049 -17.4351 -17.4351 -11.0261 -11.0261 -10.4799 -10.4799 -10.3865 -10.3865 -10.3094 -10.3094 -10.0455 -10.0455 -10.0253 -10.0253 -6.6998 -6.6998 -6.6902 -6.6902 -5.8393 -5.8393 -5.8238 -5.8238 -5.8232 -5.8232 -5.8131 -5.8131 -3.5342 -3.5342 -0.5531 -0.5531 -0.2746 -0.2746 0.0105 0.0105 0.8255 0.8255 0.9620 0.9620 1.1594 1.1594 1.4531 1.4531 1.5656 1.5656 1.8624 1.8624 1.9486 1.9486 2.0300 2.0300 2.1859 2.1859 2.3205 2.3205 2.4127 2.4127 2.5954 2.5954 2.7585 2.7585 2.7701 2.7701 5.4099 5.4099 8.4050 8.4050 9.0417 9.0417 9.1201 9.1201 9.6760 9.6760 9.7171 9.7171 9.9064 9.9064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 11900 PWs) bands (ev): -22.0013 -22.0013 -22.0013 -22.0013 -18.5139 -18.5139 -18.5139 -18.5139 -17.5049 -17.5049 -17.5049 -17.5049 -17.4351 -17.4351 -11.0206 -11.0206 -10.5417 -10.5417 -10.3137 -10.3137 -10.3053 -10.3053 -10.0459 -10.0459 -10.0455 -10.0455 -6.6959 -6.6959 -6.6942 -6.6942 -5.8371 -5.8371 -5.8351 -5.8351 -5.8141 -5.8141 -5.8124 -5.8124 -3.5322 -3.5322 -0.7481 -0.7481 -0.0015 -0.0015 0.0215 0.0215 0.8910 0.8910 0.9870 0.9870 1.2576 1.2576 1.3319 1.3319 1.5710 1.5710 1.6498 1.6498 1.7138 1.7138 1.7665 1.7665 2.3704 2.3704 2.5175 2.5175 2.5410 2.5410 2.6656 2.6656 2.7095 2.7095 2.8580 2.8580 5.4065 5.4065 7.9204 7.9204 9.1700 9.1700 9.3193 9.3193 9.5562 9.5562 9.7515 9.7515 10.0420 10.0432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 11957 PWs) bands (ev): -22.0016 -22.0016 -22.0010 -22.0010 -18.5139 -18.5139 -18.5139 -18.5139 -17.5049 -17.5049 -17.5049 -17.5049 -17.4352 -17.4352 -11.0071 -11.0071 -10.4814 -10.4814 -10.3575 -10.3575 -10.3477 -10.3477 -10.0983 -10.0983 -9.9965 -9.9965 -6.6942 -6.6942 -6.6886 -6.6886 -5.8312 -5.8312 -5.8231 -5.8231 -5.8175 -5.8175 -5.8097 -5.8097 -3.4863 -3.4863 -0.5266 -0.5266 -0.1478 -0.1478 -0.0571 -0.0571 0.7260 0.7260 1.0415 1.0415 1.2669 1.2669 1.4534 1.4534 1.5201 1.5201 1.6623 1.6623 1.9274 1.9274 1.9671 1.9671 2.1960 2.1960 2.2791 2.2791 2.3644 2.3644 2.4770 2.4770 2.5624 2.5624 2.8728 2.8728 5.5764 5.5764 8.5081 8.5081 9.3090 9.3090 9.4328 9.4328 9.6905 9.6905 9.8766 9.8766 10.0596 10.0596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 11966 PWs) bands (ev): -22.0017 -22.0017 -22.0008 -22.0008 -18.5140 -18.5140 -18.5139 -18.5139 -17.5050 -17.5050 -17.5048 -17.5048 -17.4352 -17.4352 -10.9921 -10.9921 -10.3984 -10.3984 -10.3884 -10.3884 -10.3859 -10.3859 -10.1822 -10.1822 -9.9574 -9.9574 -6.6908 -6.6908 -6.6847 -6.6847 -5.8272 -5.8272 -5.8182 -5.8182 -5.8139 -5.8139 -5.8038 -5.8038 -3.4390 -3.4390 -0.3114 -0.3114 -0.2461 -0.2461 -0.0600 -0.0600 0.5636 0.5636 1.0421 1.0421 1.3624 1.3624 1.5386 1.5386 1.5922 1.5922 1.6882 1.6882 1.8634 1.8634 1.9543 1.9543 1.9616 1.9616 2.1357 2.1357 2.2147 2.2147 2.3892 2.3892 2.4582 2.4582 3.0013 3.0013 5.7340 5.7340 8.9399 8.9399 9.2903 9.2903 9.4136 9.4136 9.8446 9.8446 10.0976 10.0976 10.5750 10.5750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 11957 PWs) bands (ev): -22.0016 -22.0016 -22.0010 -22.0010 -18.5139 -18.5139 -18.5139 -18.5139 -17.5049 -17.5049 -17.5049 -17.5049 -17.4352 -17.4352 -11.0071 -11.0071 -10.4814 -10.4814 -10.3575 -10.3575 -10.3477 -10.3477 -10.0983 -10.0983 -9.9965 -9.9965 -6.6942 -6.6942 -6.6886 -6.6886 -5.8312 -5.8312 -5.8231 -5.8231 -5.8175 -5.8175 -5.8097 -5.8097 -3.4863 -3.4863 -0.5266 -0.5266 -0.1478 -0.1478 -0.0571 -0.0571 0.7260 0.7260 1.0415 1.0415 1.2669 1.2669 1.4534 1.4534 1.5201 1.5201 1.6623 1.6623 1.9274 1.9274 1.9671 1.9671 2.1960 2.1960 2.2791 2.2791 2.3644 2.3644 2.4770 2.4770 2.5624 2.5624 2.8728 2.8728 5.5764 5.5764 8.5081 8.5081 9.3090 9.3090 9.4328 9.4328 9.6905 9.6905 9.8766 9.8766 10.0597 10.0597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 11906 PWs) bands (ev): -22.0017 -22.0017 -22.0008 -22.0008 -18.5139 -18.5139 -18.5139 -18.5139 -17.5049 -17.5049 -17.5049 -17.5049 -17.4351 -17.4351 -11.0261 -11.0261 -10.4799 -10.4799 -10.3865 -10.3865 -10.3094 -10.3094 -10.0455 -10.0455 -10.0253 -10.0253 -6.6998 -6.6998 -6.6902 -6.6902 -5.8393 -5.8393 -5.8238 -5.8238 -5.8232 -5.8232 -5.8131 -5.8131 -3.5342 -3.5342 -0.5531 -0.5531 -0.2746 -0.2746 0.0105 0.0105 0.8255 0.8255 0.9620 0.9620 1.1594 1.1594 1.4531 1.4531 1.5656 1.5656 1.8624 1.8624 1.9486 1.9486 2.0300 2.0300 2.1859 2.1859 2.3205 2.3205 2.4127 2.4127 2.5954 2.5954 2.7585 2.7585 2.7701 2.7701 5.4099 5.4099 8.4050 8.4050 9.0417 9.0417 9.1201 9.1201 9.6760 9.6760 9.7171 9.7171 9.9064 9.9064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 11968 PWs) bands (ev): -22.0013 -22.0013 -22.0013 -22.0013 -18.5139 -18.5139 -18.5139 -18.5139 -17.5049 -17.5049 -17.5049 -17.5049 -17.4352 -17.4352 -10.9867 -10.9867 -10.4393 -10.4393 -10.3938 -10.3938 -10.3866 -10.3866 -10.0838 -10.0838 -10.0138 -10.0138 -6.6885 -6.6885 -6.6871 -6.6871 -5.8197 -5.8197 -5.8193 -5.8193 -5.8134 -5.8134 -5.8116 -5.8116 -3.4369 -3.4369 -0.3367 -0.3367 -0.1952 -0.1952 -0.1622 -0.1622 0.8051 0.8051 0.8588 0.8588 1.3378 1.3378 1.5386 1.5386 1.6247 1.6247 1.7020 1.7020 1.8052 1.8052 1.9573 1.9573 2.0231 2.0231 2.0891 2.0891 2.3231 2.3231 2.4164 2.4164 2.6390 2.6390 2.6995 2.6995 5.7433 5.7433 8.9239 8.9239 9.3531 9.3531 9.5187 9.5187 10.2164 10.2164 10.2183 10.2183 10.2768 10.2768 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 0.0000 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 3.4639 ev ! total energy = -461.04205418 Ry Harris-Foulkes estimate = -461.04205418 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -155.71574126 Ry hartree contribution = 108.61048349 Ry xc contribution = -139.27036506 Ry ewald contribution = -274.66643135 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2SnBr6.save init_run : 2.49s CPU 2.61s WALL ( 1 calls) electrons : 42.89s CPU 43.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.34s CPU 1.38s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 36.29s CPU 36.78s WALL ( 9 calls) sum_band : 5.81s CPU 5.88s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.08s WALL ( 9 calls) newd : 0.63s CPU 0.67s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 247 calls) cegterg : 35.46s CPU 35.86s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.49s WALL ( 117 calls) addusdens : 0.50s CPU 0.50s WALL ( 9 calls) Called by *egterg: h_psi : 23.77s CPU 24.12s WALL ( 546 calls) s_psi : 0.94s CPU 1.01s WALL ( 546 calls) g_psi : 0.02s CPU 0.03s WALL ( 416 calls) cdiaghg : 8.44s CPU 8.39s WALL ( 520 calls) cegterg:over : 1.30s CPU 1.33s WALL ( 416 calls) cegterg:upda : 0.86s CPU 0.91s WALL ( 416 calls) cegterg:last : 0.37s CPU 0.35s WALL ( 117 calls) cdiaghg:chol : 0.38s CPU 0.38s WALL ( 520 calls) cdiaghg:inve : 0.24s CPU 0.25s WALL ( 520 calls) cdiaghg:para : 0.56s CPU 0.50s WALL ( 1040 calls) Called by h_psi: h_psi:vloc : 21.36s CPU 21.73s WALL ( 546 calls) h_psi:vnl : 2.35s CPU 2.32s WALL ( 546 calls) add_vuspsi : 1.14s CPU 1.11s WALL ( 546 calls) General routines calbec : 1.62s CPU 1.65s WALL ( 663 calls) fft : 0.21s CPU 0.20s WALL ( 273 calls) ffts : 0.03s CPU 0.03s WALL ( 72 calls) fftw : 24.11s CPU 24.50s WALL ( 131720 calls) interpolate : 0.08s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 14.83s CPU 14.97s WALL ( 132065 calls) PWSCF : 50.35s CPU 54.51s WALL This run was terminated on: 4:22:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=