Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:58 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 42 42 11 2332 2276 321 Max 43 43 12 2343 2304 328 Sum 3067 3037 823 168221 165033 23257 bravais-lattice index = 14 lattice parameter (alat) = 11.7220 a.u. unit-cell volume = 1708.5590 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 80.0000 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)= 11.721970 celldm(2)= 1.000000 celldm(3)= 1.224891 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 1.224891 ) 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 0.816399 ) PseudoPot. # 1 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 PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6124456 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6124456 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6124456 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6124456 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6124456 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6124456 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 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 0.2721330), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2721330), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2721330), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2721330), wk = 0.2500000 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 = 0.2500000 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 Dense grid: 168221 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 165033 G-vectors FFT dimensions: ( 72, 72, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.21 Mb ( 582, 136) NL pseudopotentials 1.05 Mb ( 291, 236) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2334) G-vector shells 0.01 Mb ( 1188) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.83 Mb ( 582, 544) Each subspace H/S matrix 0.12 Mb ( 90, 90) Each matrix 0.98 Mb ( 236, 2, 136) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 113.97378, renormalised to 114.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 10.9 secs total energy = -1051.95854125 Ry Harris-Foulkes estimate = -1060.23763463 Ry estimated scf accuracy < 10.02599431 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-03, avg # of iterations = 3.0 total cpu time spent up to now is 20.0 secs total energy = -1050.44435459 Ry Harris-Foulkes estimate = -1077.50086876 Ry estimated scf accuracy < 92.49136127 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-03, avg # of iterations = 3.0 total cpu time spent up to now is 27.2 secs total energy = -1058.39780611 Ry Harris-Foulkes estimate = -1058.82848937 Ry estimated scf accuracy < 1.11286428 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-04, avg # of iterations = 4.0 total cpu time spent up to now is 33.8 secs total energy = -1058.55240596 Ry Harris-Foulkes estimate = -1058.68983960 Ry estimated scf accuracy < 0.51046779 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-04, avg # of iterations = 3.1 total cpu time spent up to now is 39.8 secs total energy = -1058.62354615 Ry Harris-Foulkes estimate = -1058.64154791 Ry estimated scf accuracy < 0.03795837 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-05, avg # of iterations = 3.8 total cpu time spent up to now is 48.5 secs total energy = -1058.63903572 Ry Harris-Foulkes estimate = -1058.65998027 Ry estimated scf accuracy < 0.08593941 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-05, avg # of iterations = 1.8 total cpu time spent up to now is 53.7 secs total energy = -1058.64495268 Ry Harris-Foulkes estimate = -1058.64667900 Ry estimated scf accuracy < 0.00407318 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 3.1 total cpu time spent up to now is 61.7 secs total energy = -1058.64712822 Ry Harris-Foulkes estimate = -1058.64750157 Ry estimated scf accuracy < 0.00196693 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 1.0 total cpu time spent up to now is 66.8 secs total energy = -1058.64721837 Ry Harris-Foulkes estimate = -1058.64727317 Ry estimated scf accuracy < 0.00017715 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 3.0 total cpu time spent up to now is 73.7 secs total energy = -1058.64724306 Ry Harris-Foulkes estimate = -1058.64724777 Ry estimated scf accuracy < 0.00002030 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 2.1 total cpu time spent up to now is 79.2 secs total energy = -1058.64723942 Ry Harris-Foulkes estimate = -1058.64724370 Ry estimated scf accuracy < 0.00000906 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 86.6 secs total energy = -1058.64724292 Ry Harris-Foulkes estimate = -1058.64724339 Ry estimated scf accuracy < 0.00000187 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 2.0 total cpu time spent up to now is 92.0 secs total energy = -1058.64724245 Ry Harris-Foulkes estimate = -1058.64724296 Ry estimated scf accuracy < 0.00000098 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-10, avg # of iterations = 3.2 total cpu time spent up to now is 99.5 secs total energy = -1058.64724283 Ry Harris-Foulkes estimate = -1058.64724288 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 2.4 total cpu time spent up to now is 104.9 secs total energy = -1058.64724282 Ry Harris-Foulkes estimate = -1058.64724284 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 112.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20693 PWs) bands (ev): -77.9785 -77.9785 -77.9738 -77.9738 -49.8429 -49.8429 -49.8429 -49.8429 -49.0886 -49.0886 -49.0881 -49.0881 -47.7802 -47.7802 -47.7801 -47.7801 -46.5805 -46.5805 -46.5803 -46.5803 -46.5765 -46.5765 -46.5764 -46.5764 -21.8688 -21.8688 -21.8683 -21.8683 -21.7013 -21.7013 -21.7011 -21.7011 -21.6725 -21.6725 -21.6716 -21.6716 -21.1194 -21.1194 -21.1173 -21.1173 -20.9519 -20.9519 -20.9490 -20.9490 -20.9293 -20.9293 -20.9170 -20.9170 -15.4158 -15.4158 -15.3160 -15.3160 -14.8451 -14.8451 -14.8419 -14.8419 -14.8278 -14.8278 -14.8243 -14.8243 -14.7255 -14.7255 -14.6540 -14.6540 -2.5990 -2.5990 -2.3839 -2.3839 -2.3711 -2.3711 -2.3589 -2.3589 -2.3380 -2.3380 -2.3249 -2.3249 -2.2640 -2.2640 -2.2413 -2.2413 -2.1327 -2.1327 -2.1289 -2.1289 -1.6349 -1.6349 -1.4551 -1.4551 -0.8668 -0.8668 -0.7366 -0.7366 -0.7214 -0.7214 -0.6419 -0.6419 -0.3276 -0.3276 -0.3116 -0.3116 0.8535 0.8535 0.8675 0.8675 0.8929 0.8929 0.9054 0.9054 1.0018 1.0018 1.0393 1.0393 3.4617 3.4617 3.4630 3.4630 3.6776 3.6776 3.6789 3.6789 4.7859 4.7859 4.8259 4.8259 5.1626 5.1626 5.3029 5.3029 5.3079 5.3079 5.3768 5.3768 5.3820 5.3820 7.0481 7.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9667 0.9667 0.9635 0.9635 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 0.2721 ( 20615 PWs) bands (ev): -77.9745 -77.9745 -77.9744 -77.9744 -49.8429 -49.8429 -49.8429 -49.8429 -49.0884 -49.0884 -49.0882 -49.0882 -47.7801 -47.7801 -47.7801 -47.7801 -46.5803 -46.5803 -46.5803 -46.5803 -46.5764 -46.5764 -46.5764 -46.5764 -21.8686 -21.8686 -21.8684 -21.8684 -21.7012 -21.7012 -21.7011 -21.7011 -21.6722 -21.6722 -21.6719 -21.6719 -21.1188 -21.1188 -21.1178 -21.1178 -20.9511 -20.9511 -20.9497 -20.9497 -20.9263 -20.9263 -20.9201 -20.9201 -15.3918 -15.3918 -15.3419 -15.3419 -14.8442 -14.8442 -14.8425 -14.8425 -14.8268 -14.8268 -14.8250 -14.8250 -14.7062 -14.7062 -14.6707 -14.6707 -2.5521 -2.5521 -2.4253 -2.4253 -2.3697 -2.3697 -2.3600 -2.3600 -2.3505 -2.3505 -2.3472 -2.3472 -2.2366 -2.2366 -2.2245 -2.2245 -2.1687 -2.1687 -2.1679 -2.1679 -1.5894 -1.5894 -1.5009 -1.5009 -0.7815 -0.7815 -0.6646 -0.6646 -0.6274 -0.6274 -0.6120 -0.6120 -0.4238 -0.4238 -0.4081 -0.4081 0.8631 0.8631 0.8766 0.8766 0.8832 0.8832 0.8959 0.8959 1.0111 1.0111 1.0299 1.0299 3.5173 3.5173 3.5188 3.5188 3.6306 3.6306 3.6318 3.6318 4.6787 4.6787 4.7834 4.7834 5.3291 5.3291 5.3340 5.3340 5.3645 5.3645 5.3698 5.3698 5.6601 5.6601 6.4542 6.4542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3279 0.3279 0.3034 0.3034 0.0001 0.0001 0.0001 0.0001 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 ( 20675 PWs) bands (ev): -77.9767 -77.9767 -77.9748 -77.9748 -49.8429 -49.8429 -49.8429 -49.8429 -49.0886 -49.0886 -49.0881 -49.0881 -47.7801 -47.7801 -47.7801 -47.7801 -46.5804 -46.5804 -46.5803 -46.5803 -46.5764 -46.5764 -46.5764 -46.5764 -21.8688 -21.8686 -21.8684 -21.8684 -21.7013 -21.7013 -21.7011 -21.7011 -21.6724 -21.6722 -21.6717 -21.6717 -21.1194 -21.1193 -21.1174 -21.1174 -20.9520 -20.9520 -20.9490 -20.9490 -20.9292 -20.9292 -20.9170 -20.9170 -15.3874 -15.3872 -15.3132 -15.3130 -14.8633 -14.8624 -14.8562 -14.8529 -14.8332 -14.8329 -14.8308 -14.8296 -14.7144 -14.7098 -14.6606 -14.6598 -2.5923 -2.5894 -2.5490 -2.5487 -2.4518 -2.4469 -2.4353 -2.4297 -2.3975 -2.3825 -2.3143 -2.3126 -2.2679 -2.2639 -2.2257 -2.2126 -2.1333 -2.1271 -2.0971 -2.0964 -1.4132 -1.4132 -1.3206 -1.3195 -0.8833 -0.8707 -0.7020 -0.6888 -0.6090 -0.6071 -0.5659 -0.5552 -0.3195 -0.3021 -0.2947 -0.2917 0.7918 0.7968 0.8099 0.8118 0.8333 0.8360 0.8490 0.8503 0.9479 0.9485 0.9976 0.9986 3.4522 3.4527 3.4970 3.5002 3.6227 3.6295 3.7476 3.7487 4.7863 4.7868 4.9228 4.9363 5.1362 5.1385 5.1722 5.1732 5.2531 5.2549 5.3587 5.3597 5.6029 5.6037 7.2207 7.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9831 0.9825 0.6848 0.6310 0.0002 0.0001 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 0.2721 ( 20635 PWs) bands (ev): -77.9753 -77.9753 -77.9743 -77.9743 -49.8429 -49.8429 -49.8429 -49.8429 -49.0884 -49.0884 -49.0882 -49.0882 -47.7801 -47.7801 -47.7801 -47.7801 -46.5804 -46.5804 -46.5803 -46.5803 -46.5764 -46.5764 -46.5764 -46.5764 -21.8687 -21.8686 -21.8685 -21.8685 -21.7012 -21.7012 -21.7011 -21.7011 -21.6722 -21.6721 -21.6719 -21.6719 -21.1188 -21.1188 -21.1178 -21.1178 -20.9512 -20.9512 -20.9497 -20.9497 -20.9263 -20.9262 -20.9201 -20.9201 -15.3688 -15.3686 -15.3316 -15.3315 -14.8612 -14.8603 -14.8576 -14.8555 -14.8324 -14.8324 -14.8313 -14.8306 -14.7001 -14.6974 -14.6729 -14.6727 -2.6070 -2.6070 -2.5677 -2.5633 -2.4422 -2.4339 -2.4161 -2.4117 -2.3687 -2.3667 -2.3624 -2.3608 -2.2352 -2.2348 -2.2077 -2.2026 -2.1732 -2.1674 -2.1306 -2.1285 -1.3863 -1.3859 -1.3410 -1.3401 -0.7588 -0.7477 -0.6528 -0.6434 -0.5649 -0.5512 -0.5258 -0.5228 -0.4327 -0.4224 -0.3705 -0.3704 0.8165 0.8184 0.8275 0.8295 0.8342 0.8366 0.8607 0.8634 0.9335 0.9341 0.9672 0.9674 3.4903 3.4935 3.5591 3.5620 3.5752 3.5814 3.6869 3.6886 4.7602 4.7656 4.8626 4.8736 5.1661 5.1662 5.2057 5.2061 5.2869 5.2885 5.3371 5.3383 5.9634 5.9653 6.7031 6.7043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7804 0.7376 0.0220 0.0180 0.0069 0.0044 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 ( 20624 PWs) bands (ev): -77.9748 -77.9748 -77.9741 -77.9741 -49.8429 -49.8429 -49.8429 -49.8429 -49.0886 -49.0886 -49.0881 -49.0881 -47.7801 -47.7801 -47.7801 -47.7801 -46.5804 -46.5804 -46.5803 -46.5803 -46.5764 -46.5764 -46.5764 -46.5764 -21.8686 -21.8686 -21.8684 -21.8684 -21.7012 -21.7012 -21.7012 -21.7012 -21.6721 -21.6721 -21.6718 -21.6718 -21.1194 -21.1194 -21.1174 -21.1174 -20.9520 -20.9520 -20.9490 -20.9490 -20.9292 -20.9292 -20.9170 -20.9170 -15.3463 -15.3463 -15.3203 -15.3203 -14.8869 -14.8869 -14.8693 -14.8693 -14.8347 -14.8347 -14.8316 -14.8316 -14.6975 -14.6975 -14.6694 -14.6694 -2.6847 -2.6847 -2.5698 -2.5698 -2.5137 -2.5137 -2.4568 -2.4568 -2.4465 -2.4465 -2.3248 -2.3248 -2.2682 -2.2682 -2.1939 -2.1939 -2.1150 -2.1150 -2.0619 -2.0619 -1.2998 -1.2998 -1.1866 -1.1866 -0.8506 -0.8506 -0.7120 -0.7120 -0.4438 -0.4438 -0.4291 -0.4291 -0.2966 -0.2966 -0.2815 -0.2815 0.6735 0.6735 0.7534 0.7534 0.7608 0.7608 0.7875 0.7875 0.8911 0.8911 1.0058 1.0058 3.4420 3.4420 3.5394 3.5394 3.5936 3.5936 3.8143 3.8143 4.6710 4.6710 4.9604 4.9604 5.0957 5.0957 5.1650 5.1650 5.2062 5.2062 5.3340 5.3340 6.3469 6.3469 6.7870 6.7870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9920 0.9920 0.0877 0.0877 0.0018 0.0018 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 0.2721 ( 20672 PWs) bands (ev): -77.9763 -77.9763 -77.9749 -77.9749 -49.8429 -49.8429 -49.8429 -49.8429 -49.0884 -49.0884 -49.0882 -49.0882 -47.7801 -47.7801 -47.7801 -47.7801 -46.5804 -46.5804 -46.5804 -46.5804 -46.5765 -46.5765 -46.5764 -46.5764 -21.8686 -21.8686 -21.8685 -21.8685 -21.7012 -21.7012 -21.7012 -21.7012 -21.6721 -21.6721 -21.6720 -21.6720 -21.1188 -21.1188 -21.1178 -21.1178 -20.9512 -20.9512 -20.9498 -20.9498 -20.9262 -20.9262 -20.9201 -20.9201 -15.3387 -15.3387 -15.3256 -15.3256 -14.8832 -14.8832 -14.8744 -14.8744 -14.8341 -14.8341 -14.8325 -14.8325 -14.6907 -14.6907 -14.6766 -14.6766 -2.6972 -2.6972 -2.6567 -2.6567 -2.4636 -2.4636 -2.4409 -2.4409 -2.3935 -2.3935 -2.3884 -2.3884 -2.2260 -2.2260 -2.1901 -2.1901 -2.1563 -2.1563 -2.0990 -2.0990 -1.2546 -1.2546 -1.2042 -1.2042 -0.7331 -0.7331 -0.6104 -0.6104 -0.5188 -0.5188 -0.4045 -0.4045 -0.3890 -0.3890 -0.3298 -0.3298 0.7207 0.7207 0.7677 0.7677 0.7713 0.7713 0.7968 0.7968 0.8818 0.8818 0.9567 0.9567 3.4614 3.4614 3.5360 3.5360 3.6007 3.6007 3.7414 3.7414 4.7395 4.7395 4.8640 4.8640 5.1171 5.1171 5.1478 5.1478 5.2407 5.2407 5.3042 5.3042 6.6168 6.6168 6.9100 6.9100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9674 0.9674 0.1094 0.1094 0.0011 0.0011 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 ( 20655 PWs) bands (ev): -77.9758 -77.9758 -77.9747 -77.9747 -49.8429 -49.8429 -49.8429 -49.8429 -49.0886 -49.0886 -49.0881 -49.0881 -47.7801 -47.7801 -47.7801 -47.7801 -46.5804 -46.5804 -46.5803 -46.5803 -46.5764 -46.5764 -46.5764 -46.5764 -21.8687 -21.8685 -21.8685 -21.8684 -21.7013 -21.7013 -21.7011 -21.7011 -21.6722 -21.6721 -21.6719 -21.6718 -21.1194 -21.1194 -21.1174 -21.1174 -20.9520 -20.9520 -20.9490 -20.9490 -20.9292 -20.9292 -20.9170 -20.9170 -15.3492 -15.3491 -15.3172 -15.3172 -14.8880 -14.8868 -14.8655 -14.8622 -14.8451 -14.8411 -14.8305 -14.8292 -14.6969 -14.6924 -14.6722 -14.6698 -2.6787 -2.6786 -2.5644 -2.5614 -2.4973 -2.4816 -2.4776 -2.4729 -2.4169 -2.4166 -2.3952 -2.3866 -2.3104 -2.3063 -2.1579 -2.1451 -2.1131 -2.1011 -2.0799 -2.0776 -1.2430 -1.2429 -1.2120 -1.2118 -0.8027 -0.7897 -0.7228 -0.7083 -0.4964 -0.4911 -0.4707 -0.4644 -0.3123 -0.2938 -0.2750 -0.2744 0.6963 0.7019 0.7264 0.7363 0.7773 0.7777 0.7941 0.7956 0.9224 0.9329 0.9570 0.9639 3.4446 3.4491 3.5290 3.5304 3.6240 3.6310 3.7565 3.7606 4.7113 4.7145 4.9992 5.0099 5.1202 5.1202 5.1413 5.1474 5.2069 5.2113 5.2330 5.2346 6.2290 6.2302 7.1902 7.1902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9866 0.1714 0.1571 0.0002 0.0001 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 0.2721 ( 20645 PWs) bands (ev): -77.9753 -77.9753 -77.9747 -77.9747 -49.8429 -49.8429 -49.8429 -49.8429 -49.0884 -49.0884 -49.0882 -49.0882 -47.7801 -47.7801 -47.7801 -47.7801 -46.5804 -46.5804 -46.5803 -46.5803 -46.5764 -46.5764 -46.5764 -46.5764 -21.8687 -21.8686 -21.8685 -21.8685 -21.7013 -21.7013 -21.7011 -21.7011 -21.6722 -21.6721 -21.6720 -21.6720 -21.1188 -21.1188 -21.1178 -21.1178 -20.9513 -20.9512 -20.9497 -20.9497 -20.9262 -20.9262 -20.9201 -20.9201 -15.3402 -15.3400 -15.3242 -15.3241 -14.8843 -14.8836 -14.8680 -14.8665 -14.8446 -14.8426 -14.8305 -14.8298 -14.6903 -14.6878 -14.6777 -14.6768 -2.6641 -2.6630 -2.6292 -2.6284 -2.5414 -2.5407 -2.5179 -2.5152 -2.3693 -2.3608 -2.3224 -2.3181 -2.2238 -2.2219 -2.1912 -2.1848 -2.1542 -2.1442 -2.1186 -2.1178 -1.2256 -1.2253 -1.2098 -1.2093 -0.6868 -0.6739 -0.6388 -0.6245 -0.5027 -0.4886 -0.4619 -0.4604 -0.4112 -0.3997 -0.3437 -0.3423 0.7377 0.7396 0.7575 0.7655 0.7876 0.7882 0.7965 0.8002 0.8955 0.9030 0.9219 0.9272 3.4965 3.5017 3.5370 3.5396 3.6115 3.6142 3.6749 3.6778 4.8001 4.8010 4.9293 4.9354 5.0846 5.0863 5.1164 5.1166 5.2438 5.2459 5.2520 5.2532 6.5112 6.5123 7.0287 7.0290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6913 0.6055 0.1024 0.0861 0.0005 0.0004 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 3.5075 ev ! total energy = -1058.64724284 Ry Harris-Foulkes estimate = -1058.64724285 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -896.70161105 Ry hartree contribution = 476.66224891 Ry xc contribution = -163.25945569 Ry ewald contribution = -475.34700748 Ry smearing contrib. (-TS) = -0.00141752 Ry convergence has been achieved in 16 iterations Writing output data file Na2MnO4.save init_run : 5.50s CPU 2.97s WALL ( 1 calls) electrons : 166.64s CPU 107.79s WALL ( 1 calls) Called by init_run: wfcinit : 4.58s CPU 2.40s WALL ( 1 calls) potinit : 0.27s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 135.54s CPU 91.61s WALL ( 16 calls) sum_band : 28.12s CPU 14.59s WALL ( 16 calls) v_of_rho : 0.36s CPU 0.19s WALL ( 17 calls) v_h : 0.05s CPU 0.02s WALL ( 17 calls) v_xc : 0.31s CPU 0.16s WALL ( 17 calls) newd : 2.01s CPU 1.04s WALL ( 17 calls) mix_rho : 0.32s CPU 0.16s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.21s WALL ( 264 calls) cegterg : 132.03s CPU 89.77s WALL ( 128 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.36s WALL ( 128 calls) addusdens : 0.41s CPU 0.23s WALL ( 16 calls) Called by *egterg: h_psi : 99.68s CPU 61.87s WALL ( 492 calls) s_psi : 3.88s CPU 2.67s WALL ( 492 calls) g_psi : 0.14s CPU 0.10s WALL ( 356 calls) cdiaghg : 16.51s CPU 14.97s WALL ( 484 calls) cegterg:over : 4.14s CPU 4.17s WALL ( 356 calls) cegterg:upda : 4.49s CPU 3.40s WALL ( 356 calls) cegterg:last : 1.32s CPU 1.30s WALL ( 128 calls) cdiaghg:chol : 0.85s CPU 0.70s WALL ( 484 calls) cdiaghg:inve : 0.52s CPU 0.52s WALL ( 484 calls) cdiaghg:para : 1.16s CPU 1.05s WALL ( 968 calls) Called by h_psi: h_psi:vloc : 88.69s CPU 54.33s WALL ( 492 calls) h_psi:vnl : 10.65s CPU 7.34s WALL ( 492 calls) add_vuspsi : 5.07s CPU 3.50s WALL ( 492 calls) General routines calbec : 8.88s CPU 5.54s WALL ( 620 calls) fft : 0.93s CPU 0.46s WALL ( 511 calls) ffts : 0.20s CPU 0.11s WALL ( 132 calls) fftw : 105.10s CPU 62.27s WALL ( 215544 calls) interpolate : 0.42s CPU 0.23s WALL ( 132 calls) Parallel routines fft_scatter : 55.42s CPU 35.83s WALL ( 216187 calls) PWSCF : 2m57.13s CPU 2m 6.31s WALL This run was terminated on: 17:15: 5 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=