Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:21:40 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 73 73 19 3545 3545 492 Max 74 74 20 3551 3551 500 Sum 5317 5317 1417 255499 255499 35749 bravais-lattice index = 14 lattice parameter (alat) = 15.5124 a.u. unit-cell volume = 2639.4956 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 15.512388 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 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: 255499 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 902, 86) NL pseudopotentials 2.49 Mb ( 451, 362) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3546) G-vector shells 0.01 Mb ( 1018) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.73 Mb ( 902, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.95 Mb ( 362, 2, 86) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 71.92133, renormalised to 72.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 125.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 3.1 total cpu time spent up to now is 29.1 secs total energy = -405.08334751 Ry Harris-Foulkes estimate = -405.28624938 Ry estimated scf accuracy < 0.29458991 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 5.0 total cpu time spent up to now is 43.5 secs total energy = -404.98488754 Ry Harris-Foulkes estimate = -405.30670533 Ry estimated scf accuracy < 0.80548443 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 4.3 total cpu time spent up to now is 56.3 secs total energy = -405.17623141 Ry Harris-Foulkes estimate = -405.22081189 Ry estimated scf accuracy < 0.14771680 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.6 total cpu time spent up to now is 67.3 secs total energy = -405.19166022 Ry Harris-Foulkes estimate = -405.19347159 Ry estimated scf accuracy < 0.00620830 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.62E-06, avg # of iterations = 10.4 total cpu time spent up to now is 83.4 secs total energy = -405.19271199 Ry Harris-Foulkes estimate = -405.19276879 Ry estimated scf accuracy < 0.00032191 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-07, avg # of iterations = 4.2 total cpu time spent up to now is 95.7 secs total energy = -405.19278337 Ry Harris-Foulkes estimate = -405.19279078 Ry estimated scf accuracy < 0.00002856 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-08, avg # of iterations = 2.9 total cpu time spent up to now is 106.7 secs total energy = -405.19278671 Ry Harris-Foulkes estimate = -405.19278789 Ry estimated scf accuracy < 0.00000274 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 4.0 total cpu time spent up to now is 120.3 secs total energy = -405.19278800 Ry Harris-Foulkes estimate = -405.19278806 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 2.8 total cpu time spent up to now is 132.0 secs total energy = -405.19278802 Ry Harris-Foulkes estimate = -405.19278804 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 3.2 total cpu time spent up to now is 143.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31879 PWs) bands (ev): -58.6592 -58.6592 -32.9312 -32.9312 -25.1743 -25.1743 -25.1743 -25.1743 -15.6315 -15.6315 -15.6252 -15.6252 -8.2934 -8.2934 -7.6952 -7.6952 -7.6452 -7.6452 -7.6452 -7.6452 -7.5558 -7.5558 -7.5558 -7.5558 -4.4546 -4.4546 -4.4104 -4.4104 -3.0699 -3.0699 -3.0699 -3.0699 -2.9823 -2.9823 -2.9823 -2.9823 -0.5030 -0.5030 1.0031 1.0031 1.0031 1.0031 1.0032 1.0032 1.0032 1.0032 1.2791 1.2791 1.4156 1.4156 1.7880 1.7880 1.7880 1.7880 2.5865 2.5865 2.6600 2.6600 2.6600 2.6600 3.0419 3.0419 3.2258 3.2258 3.7638 3.7638 3.7638 3.7638 3.8147 3.8147 3.8147 3.8147 5.7402 5.7402 5.7402 5.7402 5.9902 5.9902 7.6846 7.6847 7.9770 7.9770 7.9771 7.9771 7.9949 7.9949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 31848 PWs) bands (ev): -58.6592 -58.6592 -32.9312 -32.9312 -25.1743 -25.1743 -25.1743 -25.1743 -15.6304 -15.6304 -15.6260 -15.6260 -8.2455 -8.2455 -7.7487 -7.7487 -7.6599 -7.6599 -7.6407 -7.6407 -7.5752 -7.5752 -7.5648 -7.5648 -4.4291 -4.4291 -4.3994 -4.3994 -3.0408 -3.0408 -3.0114 -3.0114 -2.9775 -2.9775 -2.9541 -2.9541 -0.3066 -0.3066 0.8741 0.8741 0.9193 0.9193 1.0119 1.0119 1.1782 1.1782 1.3225 1.3225 1.4845 1.4845 1.7770 1.7770 1.7838 1.7838 2.3092 2.3092 2.5035 2.5035 2.5691 2.5691 2.9852 2.9852 3.0404 3.0404 3.3618 3.3618 3.5846 3.5846 3.6205 3.6205 3.6869 3.6869 5.8377 5.8377 5.8993 5.8993 6.1468 6.1468 8.1120 8.1120 8.2909 8.2909 8.3035 8.3035 8.5899 8.5899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 31974 PWs) bands (ev): -58.6592 -58.6592 -32.9312 -32.9312 -25.1743 -25.1743 -25.1743 -25.1743 -15.6281 -15.6281 -15.6280 -15.6280 -8.1768 -8.1768 -7.8468 -7.8468 -7.6360 -7.6360 -7.6348 -7.6348 -7.6084 -7.6084 -7.5752 -7.5752 -4.3981 -4.3981 -4.3944 -4.3944 -2.9971 -2.9971 -2.9870 -2.9870 -2.9391 -2.9391 -2.9375 -2.9375 -0.0716 -0.0716 0.7601 0.7601 0.8968 0.8968 1.0312 1.0312 1.3716 1.3716 1.4249 1.4249 1.6344 1.6344 1.6513 1.6513 1.7789 1.7789 1.8550 1.8550 2.3186 2.3186 2.4111 2.4111 2.8226 2.8226 3.0937 3.0937 3.1698 3.1698 3.3512 3.3512 3.3536 3.3536 3.6264 3.6264 5.9003 5.9003 6.0190 6.0190 6.2611 6.2611 8.3118 8.3118 8.3372 8.3372 8.6719 8.6722 8.7989 8.7991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 31848 PWs) bands (ev): -58.6592 -58.6592 -32.9312 -32.9312 -25.1743 -25.1743 -25.1743 -25.1743 -15.6304 -15.6304 -15.6260 -15.6260 -8.2455 -8.2455 -7.7487 -7.7487 -7.6599 -7.6599 -7.6407 -7.6407 -7.5752 -7.5752 -7.5648 -7.5648 -4.4291 -4.4291 -4.3994 -4.3994 -3.0408 -3.0408 -3.0114 -3.0114 -2.9775 -2.9775 -2.9541 -2.9541 -0.3066 -0.3066 0.8741 0.8741 0.9193 0.9193 1.0119 1.0119 1.1782 1.1782 1.3225 1.3225 1.4845 1.4845 1.7770 1.7770 1.7838 1.7838 2.3092 2.3092 2.5035 2.5035 2.5691 2.5691 2.9852 2.9852 3.0404 3.0404 3.3618 3.3618 3.5846 3.5846 3.6205 3.6205 3.6869 3.6869 5.8377 5.8377 5.8993 5.8993 6.1468 6.1468 8.1120 8.1120 8.2909 8.2909 8.3035 8.3035 8.5899 8.5899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 31887 PWs) bands (ev): -58.6592 -58.6592 -32.9312 -32.9312 -25.1743 -25.1743 -25.1743 -25.1743 -15.6302 -15.6302 -15.6261 -15.6261 -8.2322 -8.2322 -7.7213 -7.7213 -7.6844 -7.6844 -7.6577 -7.6577 -7.6020 -7.6020 -7.5521 -7.5521 -4.4209 -4.4209 -4.3951 -4.3951 -3.0199 -3.0199 -3.0062 -3.0062 -2.9668 -2.9668 -2.9506 -2.9506 -0.2393 -0.2393 0.8464 0.8464 0.8983 0.8983 1.0148 1.0148 1.2271 1.2271 1.3353 1.3353 1.5090 1.5090 1.7716 1.7716 1.7870 1.7870 2.2419 2.2419 2.5489 2.5489 2.5664 2.5664 2.8536 2.8536 2.9335 2.9335 3.2707 3.2707 3.3926 3.3926 3.5873 3.5873 3.6975 3.6975 5.7651 5.7651 6.0354 6.0354 6.2866 6.2866 7.8631 7.8631 8.3307 8.3308 8.5031 8.5032 8.5794 8.5794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 31901 PWs) bands (ev): -58.6592 -58.6592 -32.9312 -32.9312 -25.1743 -25.1743 -25.1743 -25.1743 -15.6287 -15.6287 -15.6273 -15.6273 -8.1657 -8.1657 -7.8179 -7.8179 -7.6764 -7.6764 -7.6518 -7.6518 -7.6177 -7.6177 -7.5632 -7.5632 -4.3935 -4.3935 -4.3864 -4.3864 -2.9796 -2.9796 -2.9623 -2.9623 -2.9475 -2.9475 -2.9320 -2.9320 0.0204 0.0204 0.7375 0.7375 0.8723 0.8723 1.0676 1.0676 1.3138 1.3138 1.4771 1.4771 1.5320 1.5320 1.6607 1.6607 1.7753 1.7753 2.0112 2.0112 2.3770 2.3770 2.4699 2.4699 2.7226 2.7226 2.8893 2.8893 3.0058 3.0058 3.1441 3.1441 3.4088 3.4088 3.5027 3.5027 5.8941 5.8941 6.1454 6.1454 6.4167 6.4167 7.8025 7.8025 8.5100 8.5100 8.9534 8.9534 9.1087 9.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 31868 PWs) bands (ev): -58.6592 -58.6592 -32.9312 -32.9312 -25.1743 -25.1743 -25.1743 -25.1743 -15.6291 -15.6291 -15.6270 -15.6270 -8.1854 -8.1854 -7.8104 -7.8104 -7.6794 -7.6794 -7.6366 -7.6366 -7.5913 -7.5913 -7.5751 -7.5751 -4.4027 -4.4027 -4.3894 -4.3894 -2.9975 -2.9975 -2.9650 -2.9650 -2.9607 -2.9607 -2.9392 -2.9392 -0.0649 -0.0649 0.7384 0.7384 0.9303 0.9303 1.0546 1.0546 1.2441 1.2441 1.4484 1.4484 1.5406 1.5406 1.6392 1.6392 1.7568 1.7568 2.1307 2.1307 2.4056 2.4056 2.4759 2.4759 2.8135 2.8135 2.9754 2.9754 3.0592 3.0592 3.3519 3.3519 3.4131 3.4131 3.4809 3.4809 5.9694 5.9694 6.0301 6.0301 6.3067 6.3067 8.1283 8.1283 8.2791 8.2791 8.6501 8.6501 9.0227 9.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 31974 PWs) bands (ev): -58.6592 -58.6592 -32.9312 -32.9312 -25.1743 -25.1743 -25.1743 -25.1743 -15.6281 -15.6281 -15.6280 -15.6280 -8.1768 -8.1768 -7.8468 -7.8468 -7.6360 -7.6360 -7.6348 -7.6348 -7.6084 -7.6084 -7.5752 -7.5752 -4.3981 -4.3981 -4.3944 -4.3944 -2.9971 -2.9971 -2.9870 -2.9870 -2.9391 -2.9391 -2.9375 -2.9375 -0.0716 -0.0716 0.7601 0.7601 0.8968 0.8968 1.0312 1.0312 1.3716 1.3716 1.4249 1.4249 1.6344 1.6344 1.6513 1.6513 1.7789 1.7789 1.8550 1.8550 2.3186 2.3186 2.4111 2.4111 2.8226 2.8226 3.0937 3.0937 3.1698 3.1698 3.3512 3.3512 3.3536 3.3536 3.6264 3.6264 5.9003 5.9003 6.0190 6.0190 6.2611 6.2611 8.3118 8.3118 8.3372 8.3373 8.6719 8.6720 8.7990 8.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 31901 PWs) bands (ev): -58.6592 -58.6592 -32.9312 -32.9312 -25.1743 -25.1743 -25.1743 -25.1743 -15.6287 -15.6287 -15.6273 -15.6273 -8.1657 -8.1657 -7.8179 -7.8179 -7.6764 -7.6764 -7.6518 -7.6518 -7.6177 -7.6177 -7.5632 -7.5632 -4.3935 -4.3935 -4.3864 -4.3864 -2.9796 -2.9796 -2.9623 -2.9623 -2.9475 -2.9475 -2.9320 -2.9320 0.0204 0.0204 0.7375 0.7375 0.8723 0.8723 1.0676 1.0676 1.3138 1.3138 1.4771 1.4771 1.5320 1.5320 1.6607 1.6607 1.7753 1.7753 2.0112 2.0112 2.3770 2.3770 2.4699 2.4699 2.7226 2.7226 2.8893 2.8893 3.0058 3.0058 3.1441 3.1441 3.4088 3.4088 3.5027 3.5027 5.8941 5.8941 6.1454 6.1454 6.4167 6.4167 7.8025 7.8025 8.5100 8.5100 8.9534 8.9534 9.1087 9.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 31908 PWs) bands (ev): -58.6592 -58.6592 -32.9312 -32.9312 -25.1743 -25.1743 -25.1743 -25.1743 -15.6290 -15.6290 -15.6269 -15.6269 -8.1558 -8.1558 -7.7572 -7.7572 -7.7142 -7.7142 -7.6700 -7.6700 -7.6621 -7.6621 -7.5484 -7.5484 -4.3871 -4.3871 -4.3805 -4.3805 -2.9691 -2.9691 -2.9514 -2.9514 -2.9388 -2.9388 -2.9198 -2.9198 0.0868 0.0868 0.7647 0.7647 0.8211 0.8211 1.0254 1.0254 1.4686 1.4686 1.5439 1.5439 1.5774 1.5774 1.6215 1.6215 1.8332 1.8332 1.8753 1.8753 2.4511 2.4511 2.4613 2.4613 2.5191 2.5191 2.7124 2.7124 2.8551 2.8551 2.9216 2.9216 3.4461 3.4461 3.6327 3.6327 5.7612 5.7612 6.2867 6.2867 6.5800 6.5800 7.4551 7.4551 8.7634 8.7634 9.2152 9.2152 9.3258 9.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 31901 PWs) bands (ev): -58.6592 -58.6592 -32.9312 -32.9312 -25.1743 -25.1743 -25.1743 -25.1743 -15.6287 -15.6287 -15.6273 -15.6273 -8.1657 -8.1657 -7.8179 -7.8179 -7.6764 -7.6764 -7.6518 -7.6518 -7.6177 -7.6177 -7.5632 -7.5632 -4.3935 -4.3935 -4.3864 -4.3864 -2.9796 -2.9796 -2.9623 -2.9623 -2.9475 -2.9475 -2.9320 -2.9320 0.0204 0.0204 0.7375 0.7375 0.8723 0.8723 1.0676 1.0676 1.3138 1.3138 1.4771 1.4771 1.5320 1.5320 1.6607 1.6607 1.7753 1.7753 2.0112 2.0112 2.3770 2.3770 2.4699 2.4699 2.7226 2.7226 2.8893 2.8893 3.0058 3.0058 3.1441 3.1441 3.4088 3.4088 3.5027 3.5027 5.8941 5.8941 6.1454 6.1454 6.4167 6.4167 7.8025 7.8025 8.5099 8.5100 8.9534 8.9534 9.1087 9.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 31868 PWs) bands (ev): -58.6592 -58.6592 -32.9312 -32.9312 -25.1743 -25.1743 -25.1743 -25.1743 -15.6291 -15.6291 -15.6270 -15.6270 -8.1854 -8.1854 -7.8104 -7.8104 -7.6794 -7.6794 -7.6366 -7.6366 -7.5913 -7.5913 -7.5751 -7.5751 -4.4027 -4.4027 -4.3894 -4.3894 -2.9975 -2.9975 -2.9650 -2.9650 -2.9607 -2.9607 -2.9392 -2.9392 -0.0649 -0.0649 0.7384 0.7384 0.9303 0.9303 1.0546 1.0546 1.2441 1.2441 1.4484 1.4484 1.5406 1.5406 1.6392 1.6392 1.7568 1.7568 2.1307 2.1307 2.4056 2.4056 2.4759 2.4759 2.8135 2.8135 2.9754 2.9754 3.0592 3.0592 3.3519 3.3519 3.4131 3.4131 3.4809 3.4809 5.9694 5.9694 6.0301 6.0301 6.3067 6.3067 8.1283 8.1283 8.2791 8.2791 8.6501 8.6501 9.0228 9.0232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 31940 PWs) bands (ev): -58.6592 -58.6592 -32.9312 -32.9312 -25.1743 -25.1743 -25.1743 -25.1743 -15.6280 -15.6280 -15.6279 -15.6279 -8.1419 -8.1419 -7.8295 -7.8295 -7.6980 -7.6980 -7.6643 -7.6643 -7.6019 -7.6019 -7.5715 -7.5715 -4.3841 -4.3841 -4.3837 -4.3837 -2.9537 -2.9537 -2.9525 -2.9525 -2.9389 -2.9389 -2.9364 -2.9364 0.1363 0.1363 0.6867 0.6867 0.8840 0.8840 1.1033 1.1033 1.3358 1.3358 1.3462 1.3462 1.5715 1.5715 1.6606 1.6606 1.7870 1.7870 2.0874 2.0874 2.2915 2.2915 2.5834 2.5834 2.5856 2.5856 2.7284 2.7284 2.9611 2.9611 3.1964 3.1964 3.2475 3.2475 3.3580 3.3580 6.0151 6.0151 6.1099 6.1099 6.5065 6.5065 7.7491 7.7491 8.3749 8.3749 9.3027 9.3028 9.5230 9.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 5.2857 ev ! total energy = -405.19278803 Ry Harris-Foulkes estimate = -405.19278803 Ry estimated scf accuracy < 4.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -87.37688951 Ry hartree contribution = 66.87029036 Ry xc contribution = -148.97028209 Ry ewald contribution = -235.71590680 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs2HfI6.save init_run : 4.03s CPU 4.21s WALL ( 1 calls) electrons : 134.28s CPU 137.14s WALL ( 1 calls) Called by init_run: wfcinit : 3.23s CPU 3.29s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 113.37s CPU 114.86s WALL ( 11 calls) sum_band : 17.56s CPU 18.25s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.16s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.14s WALL ( 11 calls) newd : 3.37s CPU 4.05s WALL ( 11 calls) mix_rho : 0.10s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.52s WALL ( 299 calls) cegterg : 104.37s CPU 105.76s WALL ( 143 calls) Called by sum_band: sum_band:bec : 1.21s CPU 1.20s WALL ( 143 calls) addusdens : 0.69s CPU 1.29s WALL ( 11 calls) Called by *egterg: h_psi : 79.86s CPU 80.61s WALL ( 760 calls) s_psi : 4.06s CPU 4.04s WALL ( 760 calls) g_psi : 0.10s CPU 0.11s WALL ( 604 calls) cdiaghg : 13.12s CPU 13.19s WALL ( 734 calls) cegterg:over : 3.60s CPU 3.61s WALL ( 604 calls) cegterg:upda : 3.40s CPU 3.38s WALL ( 604 calls) cegterg:last : 1.05s CPU 1.07s WALL ( 143 calls) cdiaghg:chol : 0.61s CPU 0.58s WALL ( 734 calls) cdiaghg:inve : 0.35s CPU 0.39s WALL ( 734 calls) cdiaghg:para : 0.78s CPU 0.80s WALL ( 1468 calls) Called by h_psi: h_psi:vloc : 69.34s CPU 70.08s WALL ( 760 calls) h_psi:vnl : 10.30s CPU 10.34s WALL ( 760 calls) add_vuspsi : 5.59s CPU 5.59s WALL ( 760 calls) General routines calbec : 6.31s CPU 6.33s WALL ( 903 calls) fft : 0.31s CPU 0.30s WALL ( 211 calls) fftw : 78.96s CPU 79.80s WALL ( 155364 calls) Parallel routines fft_scatter : 34.42s CPU 34.78s WALL ( 155575 calls) PWSCF : 2m26.13s CPU 2m30.94s WALL This run was terminated on: 14:24:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=