Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:35 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 29 8 1881 1405 200 Max 36 30 9 1892 1427 205 Sum 2575 2107 583 135745 102029 14599 bravais-lattice index = 14 lattice parameter (alat) = 10.7338 a.u. unit-cell volume = 1378.1518 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.733833 celldm(2)= 1.000000 celldm(3)= 1.286773 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.286773 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.777138 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) K 9.00 39.09830 K( 1.00) Na 9.00 22.98980 Na( 1.00) O 6.00 15.99940 O( 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 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2590459), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2590459), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2590459), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2590459), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2590459), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 135745 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 102029 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 364, 116) NL pseudopotentials 0.82 Mb ( 182, 296) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1888) G-vector shells 0.01 Mb ( 939) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.58 Mb ( 364, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.05 Mb ( 296, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.93714, renormalised to 96.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 66.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 16.1 secs total energy = -574.23439171 Ry Harris-Foulkes estimate = -576.29494190 Ry estimated scf accuracy < 2.80973450 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 5.0 total cpu time spent up to now is 24.4 secs total energy = -574.91505700 Ry Harris-Foulkes estimate = -576.29398336 Ry estimated scf accuracy < 2.81681870 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.1 total cpu time spent up to now is 29.8 secs total energy = -575.22574901 Ry Harris-Foulkes estimate = -575.29011245 Ry estimated scf accuracy < 0.14553661 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 8.2 total cpu time spent up to now is 41.7 secs total energy = -575.49005864 Ry Harris-Foulkes estimate = -575.54942894 Ry estimated scf accuracy < 0.17228509 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 46.0 secs total energy = -575.47386700 Ry Harris-Foulkes estimate = -575.49602705 Ry estimated scf accuracy < 0.06038250 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-05, avg # of iterations = 3.0 total cpu time spent up to now is 52.7 secs total energy = -575.49803665 Ry Harris-Foulkes estimate = -575.49955840 Ry estimated scf accuracy < 0.00199914 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 7.6 total cpu time spent up to now is 65.3 secs total energy = -575.49803487 Ry Harris-Foulkes estimate = -575.50100626 Ry estimated scf accuracy < 0.00655118 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 3.0 total cpu time spent up to now is 72.8 secs total energy = -575.49913400 Ry Harris-Foulkes estimate = -575.49913726 Ry estimated scf accuracy < 0.00002063 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 4.0 total cpu time spent up to now is 80.3 secs total energy = -575.49914040 Ry Harris-Foulkes estimate = -575.49914452 Ry estimated scf accuracy < 0.00000898 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-09, avg # of iterations = 3.2 total cpu time spent up to now is 86.0 secs total energy = -575.49914156 Ry Harris-Foulkes estimate = -575.49914170 Ry estimated scf accuracy < 0.00000035 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-10, avg # of iterations = 4.9 total cpu time spent up to now is 94.3 secs total energy = -575.49914240 Ry Harris-Foulkes estimate = -575.49914258 Ry estimated scf accuracy < 0.00000063 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-10, avg # of iterations = 1.0 total cpu time spent up to now is 98.6 secs total energy = -575.49914228 Ry Harris-Foulkes estimate = -575.49914242 Ry estimated scf accuracy < 0.00000030 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-10, avg # of iterations = 3.6 total cpu time spent up to now is 105.6 secs total energy = -575.49914240 Ry Harris-Foulkes estimate = -575.49914240 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 110.2 secs total energy = -575.49914239 Ry Harris-Foulkes estimate = -575.49914240 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 1.1 total cpu time spent up to now is 114.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12731 PWs) bands (ev): -45.4609 -45.4609 -23.7564 -23.7564 -23.6899 -23.6899 -23.6770 -23.6770 -19.1485 -19.1485 -19.1397 -19.1397 -17.5260 -17.5260 -17.3549 -17.3549 -17.3424 -17.3424 -14.9010 -14.9010 -14.8916 -14.8916 -14.8889 -14.8889 -14.8785 -14.8785 -14.5199 -14.5199 -14.4290 -14.4290 -7.4826 -7.4826 -7.4664 -7.4664 -7.3981 -7.3981 -7.2290 -7.2290 -7.2176 -7.2176 -7.2174 -7.2174 -7.2029 -7.2029 -7.1345 -7.1345 -7.1134 -7.1134 -4.6198 -4.6198 -4.2385 -4.2385 -1.9727 -1.9727 -1.9533 -1.9533 -1.9402 -1.9402 -1.9213 -1.9213 -1.8789 -1.8789 -1.8367 -1.8367 0.9219 0.9219 0.9267 0.9267 1.0876 1.0876 1.0931 1.0931 1.1682 1.1682 1.4670 1.4670 1.4876 1.4876 1.7759 1.7759 1.8301 1.8301 1.8459 1.8459 3.4185 3.4185 3.5156 3.5156 3.5871 3.5871 3.5991 3.5991 3.6937 3.6937 3.7092 3.7092 9.3473 9.3473 11.7349 11.7349 11.7517 11.7517 11.7607 11.7607 11.8022 11.8022 12.0417 12.0417 12.0439 12.0439 12.5006 12.5006 12.7031 12.7031 12.7194 12.7194 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 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 0.2590 ( 12702 PWs) bands (ev): -45.4609 -45.4609 -23.7555 -23.7555 -23.6916 -23.6916 -23.6758 -23.6758 -19.1539 -19.1539 -19.1384 -19.1384 -17.5260 -17.5260 -17.3548 -17.3548 -17.3426 -17.3426 -14.9021 -14.9021 -14.8904 -14.8904 -14.8900 -14.8900 -14.8773 -14.8773 -14.4996 -14.4996 -14.4318 -14.4318 -7.5276 -7.5276 -7.4404 -7.4404 -7.4112 -7.4112 -7.2851 -7.2851 -7.2573 -7.2573 -7.1877 -7.1877 -7.1796 -7.1796 -7.1630 -7.1630 -7.1159 -7.1159 -4.5131 -4.5131 -4.3096 -4.3096 -2.0284 -2.0284 -2.0086 -2.0086 -1.8763 -1.8763 -1.8587 -1.8587 -1.7434 -1.7434 -1.7042 -1.7042 0.9408 0.9408 0.9492 0.9492 1.0742 1.0742 1.0764 1.0764 1.1613 1.1613 1.4797 1.4797 1.5016 1.5016 1.5188 1.5188 1.8096 1.8096 1.8291 1.8291 3.4200 3.4200 3.4544 3.4544 3.4666 3.4666 3.5136 3.5136 3.7777 3.7777 3.7922 3.7922 9.8882 9.8882 10.9583 10.9583 11.7439 11.7439 11.7572 11.7572 11.8541 11.8541 12.2180 12.2180 12.2328 12.2328 12.5881 12.5881 12.5954 12.5954 12.6377 12.6377 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 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 0.2887-0.0000 ( 12758 PWs) bands (ev): -45.4609 -45.4609 -23.7541 -23.7541 -23.6880 -23.6880 -23.6775 -23.6775 -19.1519 -19.1519 -19.1404 -19.1404 -17.5262 -17.5262 -17.3528 -17.3528 -17.3459 -17.3459 -14.9177 -14.9177 -14.9034 -14.9034 -14.8917 -14.8917 -14.8870 -14.8870 -14.5056 -14.5056 -14.4405 -14.4405 -7.4674 -7.4674 -7.4491 -7.4491 -7.3989 -7.3989 -7.2253 -7.2253 -7.2136 -7.2136 -7.1674 -7.1674 -7.1539 -7.1539 -7.1322 -7.1322 -7.1146 -7.1146 -4.4219 -4.4219 -4.1797 -4.1797 -2.1709 -2.1709 -1.9846 -1.9846 -1.9658 -1.9658 -1.8829 -1.8829 -1.8558 -1.8558 -1.7753 -1.7753 0.8162 0.8162 0.9214 0.9214 0.9280 0.9280 1.1149 1.1149 1.3278 1.3278 1.3480 1.3480 1.4535 1.4535 1.5653 1.5653 1.7462 1.7462 1.7885 1.7885 3.2641 3.2641 3.3460 3.3460 3.5161 3.5161 3.5688 3.5688 3.6696 3.6696 3.7556 3.7556 10.0068 10.0068 11.5296 11.5296 12.0684 12.0684 12.1525 12.1525 12.1994 12.1994 12.3030 12.3030 12.4829 12.4829 12.7119 12.7119 12.9445 12.9446 13.0375 13.0375 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 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 0.2887 0.2590 ( 12758 PWs) bands (ev): -45.4609 -45.4609 -23.7537 -23.7537 -23.6887 -23.6887 -23.6769 -23.6769 -19.1544 -19.1544 -19.1422 -19.1422 -17.5261 -17.5261 -17.3527 -17.3527 -17.3459 -17.3459 -14.9183 -14.9183 -14.9022 -14.9022 -14.8913 -14.8913 -14.8885 -14.8885 -14.4898 -14.4898 -14.4386 -14.4386 -7.4942 -7.4942 -7.4447 -7.4447 -7.4148 -7.4148 -7.2573 -7.2573 -7.2047 -7.2047 -7.1958 -7.1958 -7.1743 -7.1743 -7.1251 -7.1251 -7.1154 -7.1154 -4.3522 -4.3522 -4.2099 -4.2099 -2.1332 -2.1332 -2.0082 -2.0082 -1.9931 -1.9931 -1.8502 -1.8502 -1.7177 -1.7177 -1.6538 -1.6538 0.8137 0.8137 0.9389 0.9389 0.9485 0.9485 1.0865 1.0865 1.1861 1.1861 1.3568 1.3568 1.4843 1.4843 1.4938 1.4938 1.6639 1.6639 1.7720 1.7720 3.2890 3.2890 3.3445 3.3445 3.4700 3.4700 3.4962 3.4962 3.6588 3.6588 3.7830 3.7830 10.4892 10.4892 11.3264 11.3264 11.8371 11.8371 12.0878 12.0878 12.0917 12.0917 12.2978 12.2978 12.5070 12.5070 12.6162 12.6162 12.8677 12.8677 12.9202 12.9202 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 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 = 0.0000-0.5774 0.0000 ( 12762 PWs) bands (ev): -45.4609 -45.4609 -23.7520 -23.7520 -23.6850 -23.6850 -23.6790 -23.6790 -19.1552 -19.1552 -19.1414 -19.1414 -17.5267 -17.5267 -17.3557 -17.3557 -17.3435 -17.3435 -14.9468 -14.9468 -14.9066 -14.9066 -14.8949 -14.8949 -14.8913 -14.8913 -14.4840 -14.4840 -14.4596 -14.4596 -7.4589 -7.4589 -7.4273 -7.4273 -7.3968 -7.3968 -7.2155 -7.2155 -7.1961 -7.1961 -7.1454 -7.1454 -7.1275 -7.1275 -7.1164 -7.1164 -7.0950 -7.0950 -4.1675 -4.1675 -4.1585 -4.1585 -2.3427 -2.3427 -2.0176 -2.0176 -1.9825 -1.9825 -1.8491 -1.8491 -1.8095 -1.8095 -1.7653 -1.7653 0.6756 0.6756 0.8450 0.8450 0.9260 0.9260 1.0678 1.0678 1.1387 1.1387 1.3608 1.3608 1.4240 1.4240 1.5963 1.5963 1.6447 1.6447 1.7328 1.7328 3.1277 3.1277 3.2023 3.2023 3.4139 3.4139 3.5365 3.5365 3.6737 3.6737 3.7887 3.7887 11.2199 11.2199 11.3893 11.3893 12.0262 12.0262 12.3488 12.3488 12.3696 12.3696 12.6010 12.6010 12.6166 12.6166 12.9412 12.9412 13.0648 13.0648 13.3207 13.3207 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 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 = 0.0000-0.5774 0.2590 ( 12770 PWs) bands (ev): -45.4609 -45.4609 -23.7520 -23.7520 -23.6842 -23.6842 -23.6793 -23.6793 -19.1539 -19.1539 -19.1470 -19.1470 -17.5266 -17.5266 -17.3556 -17.3556 -17.3433 -17.3433 -14.9520 -14.9520 -14.9028 -14.9028 -14.8952 -14.8952 -14.8903 -14.8903 -14.4754 -14.4754 -14.4504 -14.4504 -7.4607 -7.4607 -7.4405 -7.4405 -7.4273 -7.4273 -7.2177 -7.2177 -7.1971 -7.1971 -7.1900 -7.1900 -7.1351 -7.1351 -7.1211 -7.1211 -7.0922 -7.0922 -4.1544 -4.1544 -4.1275 -4.1275 -2.2901 -2.2901 -2.0648 -2.0648 -1.9486 -1.9486 -1.8806 -1.8806 -1.6705 -1.6705 -1.6395 -1.6395 0.6803 0.6803 0.7994 0.7994 0.9413 0.9413 1.0251 1.0251 1.1169 1.1169 1.3147 1.3147 1.4511 1.4511 1.4982 1.4982 1.5880 1.5880 1.7266 1.7266 3.1459 3.1459 3.2053 3.2053 3.4520 3.4520 3.5609 3.5609 3.6195 3.6195 3.7017 3.7017 11.4842 11.4842 11.5729 11.5729 12.0402 12.0402 12.1199 12.1199 12.2547 12.2547 12.5188 12.5188 12.6237 12.6237 12.8616 12.8616 13.1216 13.1216 13.1919 13.1919 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 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 = 0.2500 0.4330-0.0000 ( 12762 PWs) bands (ev): -45.4609 -45.4609 -23.7520 -23.7520 -23.6846 -23.6846 -23.6793 -23.6793 -19.1525 -19.1525 -19.1442 -19.1442 -17.5264 -17.5264 -17.3531 -17.3531 -17.3463 -17.3463 -14.9559 -14.9559 -14.9047 -14.9047 -14.8948 -14.8948 -14.8841 -14.8841 -14.4855 -14.4855 -14.4581 -14.4581 -7.4587 -7.4587 -7.4261 -7.4261 -7.3975 -7.3975 -7.2116 -7.2116 -7.2059 -7.2059 -7.1417 -7.1417 -7.1238 -7.1238 -7.1133 -7.1133 -7.0999 -7.0999 -4.1999 -4.1999 -4.1250 -4.1250 -2.3642 -2.3642 -2.0256 -2.0256 -1.9366 -1.9366 -1.8806 -1.8806 -1.8029 -1.8029 -1.7605 -1.7605 0.7388 0.7388 0.7836 0.7836 0.8692 0.8692 1.1482 1.1482 1.1611 1.1611 1.3620 1.3620 1.4176 1.4176 1.5874 1.5874 1.6696 1.6696 1.6892 1.6892 3.1294 3.1294 3.1741 3.1741 3.4036 3.4036 3.5768 3.5768 3.6633 3.6633 3.7738 3.7738 11.0134 11.0134 11.6956 11.6956 12.2215 12.2215 12.3688 12.3688 12.5210 12.5210 12.5467 12.5467 12.6180 12.6180 12.8087 12.8087 13.0310 13.0310 13.2002 13.2003 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 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 = 0.2500 0.4330 0.2590 ( 12782 PWs) bands (ev): -45.4609 -45.4609 -23.7520 -23.7520 -23.6843 -23.6843 -23.6793 -23.6793 -19.1529 -19.1529 -19.1480 -19.1480 -17.5264 -17.5264 -17.3530 -17.3530 -17.3462 -17.3462 -14.9594 -14.9594 -14.9018 -14.9018 -14.8951 -14.8951 -14.8838 -14.8838 -14.4751 -14.4751 -14.4509 -14.4509 -7.4660 -7.4660 -7.4421 -7.4421 -7.4202 -7.4202 -7.2239 -7.2239 -7.2010 -7.2010 -7.1765 -7.1765 -7.1399 -7.1399 -7.1142 -7.1142 -7.0977 -7.0977 -4.1645 -4.1645 -4.1165 -4.1165 -2.3115 -2.3115 -2.0748 -2.0748 -1.9224 -1.9224 -1.8781 -1.8781 -1.6741 -1.6741 -1.6387 -1.6387 0.7521 0.7521 0.7674 0.7674 0.8832 0.8832 1.0070 1.0070 1.2448 1.2448 1.2731 1.2731 1.3879 1.3879 1.5646 1.5646 1.6150 1.6150 1.6622 1.6622 3.1527 3.1527 3.1871 3.1871 3.4560 3.4560 3.5805 3.5805 3.5879 3.5879 3.6992 3.6992 11.3581 11.3581 11.7838 11.7838 12.1050 12.1050 12.1972 12.1972 12.3094 12.3094 12.5375 12.5375 12.6767 12.6767 12.8351 12.8351 12.9678 12.9678 13.1974 13.1975 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 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 0.2887-0.2590 ( 12758 PWs) bands (ev): -45.4609 -45.4609 -23.7537 -23.7537 -23.6884 -23.6884 -23.6771 -23.6771 -19.1527 -19.1527 -19.1438 -19.1438 -17.5261 -17.5261 -17.3528 -17.3528 -17.3458 -17.3458 -14.9205 -14.9205 -14.9029 -14.9029 -14.8915 -14.8915 -14.8857 -14.8857 -14.4906 -14.4906 -14.4374 -14.4374 -7.4941 -7.4941 -7.4380 -7.4380 -7.4221 -7.4221 -7.2507 -7.2507 -7.2152 -7.2152 -7.2047 -7.2047 -7.1713 -7.1713 -7.1236 -7.1236 -7.1068 -7.1068 -4.3461 -4.3461 -4.2165 -4.2165 -2.1611 -2.1611 -1.9666 -1.9666 -1.9593 -1.9593 -1.8977 -1.8977 -1.7179 -1.7179 -1.6523 -1.6523 0.8556 0.8556 0.9008 0.9008 0.9338 0.9338 1.1036 1.1036 1.1785 1.1785 1.3112 1.3112 1.4794 1.4794 1.5623 1.5623 1.6430 1.6430 1.7773 1.7773 3.2706 3.2706 3.3531 3.3531 3.4138 3.4138 3.5590 3.5590 3.7069 3.7069 3.7367 3.7367 10.4756 10.4756 11.4033 11.4033 11.7593 11.7593 11.8740 11.8740 12.1708 12.1708 12.4204 12.4204 12.5435 12.5435 12.5815 12.5815 12.8661 12.8662 13.0916 13.0917 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 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 5.9934 ev ! total energy = -575.49914239 Ry Harris-Foulkes estimate = -575.49914240 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -263.52510552 Ry hartree contribution = 177.39659318 Ry xc contribution = -120.17893199 Ry ewald contribution = -369.19169806 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file K3NaxSO4x2.save init_run : 2.32s CPU 2.44s WALL ( 1 calls) electrons : 106.04s CPU 107.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.87s CPU 1.91s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 92.63s CPU 93.43s WALL ( 15 calls) sum_band : 11.60s CPU 11.73s WALL ( 15 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.12s WALL ( 16 calls) newd : 1.56s CPU 1.58s WALL ( 16 calls) mix_rho : 0.12s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.14s WALL ( 279 calls) cegterg : 90.92s CPU 91.67s WALL ( 135 calls) Called by sum_band: sum_band:bec : 1.00s CPU 0.99s WALL ( 135 calls) addusdens : 0.92s CPU 0.93s WALL ( 15 calls) Called by *egterg: h_psi : 50.35s CPU 50.97s WALL ( 650 calls) s_psi : 3.20s CPU 3.24s WALL ( 650 calls) g_psi : 0.08s CPU 0.06s WALL ( 506 calls) cdiaghg : 29.50s CPU 29.58s WALL ( 641 calls) cegterg:over : 4.09s CPU 4.04s WALL ( 506 calls) cegterg:upda : 2.46s CPU 2.49s WALL ( 506 calls) cegterg:last : 0.81s CPU 0.83s WALL ( 136 calls) cdiaghg:chol : 1.03s CPU 1.06s WALL ( 641 calls) cdiaghg:inve : 0.84s CPU 0.81s WALL ( 641 calls) cdiaghg:para : 2.06s CPU 1.96s WALL ( 1282 calls) Called by h_psi: h_psi:vloc : 43.79s CPU 44.42s WALL ( 650 calls) h_psi:vnl : 6.43s CPU 6.43s WALL ( 650 calls) add_vuspsi : 3.11s CPU 3.12s WALL ( 650 calls) General routines calbec : 4.49s CPU 4.51s WALL ( 785 calls) fft : 0.45s CPU 0.47s WALL ( 480 calls) ffts : 0.07s CPU 0.07s WALL ( 124 calls) fftw : 50.11s CPU 50.80s WALL ( 209116 calls) interpolate : 0.19s CPU 0.19s WALL ( 124 calls) Parallel routines fft_scatter : 38.14s CPU 38.55s WALL ( 209720 calls) PWSCF : 1m54.85s CPU 1m59.54s WALL This run was terminated on: 5:45:34 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=