Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 4:36 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 44 12 4754 2264 330 Max 73 45 13 4767 2287 337 Sum 2617 1609 437 171345 81997 11909 bravais-lattice index = 14 lattice parameter (alat) = 9.2597 a.u. unit-cell volume = 1338.3470 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 9.259657 celldm(2)= 1.000000 celldm(3)= 1.685714 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.685714 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.593220 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Ba 10.00 137.32700 Ba( 1.00) Pb 14.00 207.20000 Pb( 1.00) Mg 10.00 24.30500 Mg( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1977401), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1977401), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1977401), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1977401), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1977401), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1977401), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 171345 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 81997 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 578, 82) NL pseudopotentials 0.73 Mb ( 289, 166) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 4763) G-vector shells 0.02 Mb ( 2210) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.89 Mb ( 578, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.42 Mb ( 166, 2, 82) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 67.96201, renormalised to 68.00000 Starting wfc are 76 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 4.2 secs per-process dynamical memory: 51.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 9.4 secs total energy = -647.90517350 Ry Harris-Foulkes estimate = -649.15942945 Ry estimated scf accuracy < 1.50879871 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 4.8 total cpu time spent up to now is 14.7 secs total energy = -647.85169813 Ry Harris-Foulkes estimate = -651.03954175 Ry estimated scf accuracy < 9.93950238 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 4.8 total cpu time spent up to now is 19.8 secs total energy = -648.93501665 Ry Harris-Foulkes estimate = -648.97010097 Ry estimated scf accuracy < 0.14199089 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 3.8 total cpu time spent up to now is 23.6 secs total energy = -648.94394721 Ry Harris-Foulkes estimate = -648.94764767 Ry estimated scf accuracy < 0.01847851 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 4.8 total cpu time spent up to now is 28.0 secs total energy = -648.94516291 Ry Harris-Foulkes estimate = -648.94573829 Ry estimated scf accuracy < 0.00217299 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-06, avg # of iterations = 5.1 total cpu time spent up to now is 32.3 secs total energy = -648.94551939 Ry Harris-Foulkes estimate = -648.94554669 Ry estimated scf accuracy < 0.00007472 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 3.5 total cpu time spent up to now is 36.7 secs total energy = -648.94554574 Ry Harris-Foulkes estimate = -648.94554576 Ry estimated scf accuracy < 0.00000147 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 3.8 total cpu time spent up to now is 41.3 secs total energy = -648.94554638 Ry Harris-Foulkes estimate = -648.94554638 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 3.7 total cpu time spent up to now is 45.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10227 PWs) bands (ev): -68.1740 -68.1740 -68.1740 -68.1740 -35.1147 -35.1147 -35.1146 -35.1146 -34.8314 -34.8314 -34.8313 -34.8313 -34.8214 -34.8214 -34.8213 -34.8213 -20.0075 -20.0075 -19.4970 -19.4970 -9.6239 -9.6239 -9.6171 -9.6171 -9.6095 -9.6095 -9.5997 -9.5997 -7.4010 -7.4010 -7.0872 -7.0872 -7.0725 -7.0725 -7.0688 -7.0688 -7.0579 -7.0579 -7.0363 -7.0363 -6.7143 -6.7143 -6.3659 -6.3659 -5.4577 -5.4577 -4.4909 -4.4909 -4.4450 -4.4450 -3.6874 -3.6874 -0.3380 -0.3380 0.6283 0.6283 5.4789 5.4789 5.7336 5.7336 6.5371 6.5371 7.0822 7.0822 7.1611 7.1611 7.7921 7.7921 8.2294 8.2294 8.3429 8.3429 8.4949 8.4949 9.2365 9.2365 10.4577 10.4577 10.9454 10.9454 11.8086 11.8094 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 0.0023 0.0023 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 0.1977 ( 10270 PWs) bands (ev): -68.1740 -68.1740 -68.1740 -68.1740 -35.1147 -35.1147 -35.1146 -35.1146 -34.8314 -34.8314 -34.8313 -34.8313 -34.8214 -34.8214 -34.8213 -34.8213 -20.0075 -20.0075 -19.4970 -19.4970 -9.6232 -9.6232 -9.6180 -9.6180 -9.6092 -9.6092 -9.6002 -9.6002 -7.4003 -7.4003 -7.0875 -7.0875 -7.0723 -7.0723 -7.0718 -7.0718 -7.0575 -7.0575 -7.0365 -7.0365 -6.7125 -6.7125 -6.3676 -6.3676 -5.4574 -5.4574 -4.4936 -4.4936 -4.4450 -4.4450 -3.6874 -3.6874 -0.1537 -0.1537 0.4146 0.4146 5.0539 5.0539 6.1351 6.1351 6.4020 6.4020 6.9337 6.9337 7.3495 7.3495 8.0446 8.0446 8.2298 8.2298 8.5975 8.5975 8.9109 8.9109 9.3330 9.3330 10.6559 10.6559 10.8641 10.8641 11.7380 11.7380 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 0.9995 0.9995 0.0023 0.0023 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 0.2000-0.0000 ( 10233 PWs) bands (ev): -68.1740 -68.1740 -68.1740 -68.1740 -35.1146 -35.1146 -35.1146 -35.1146 -34.8314 -34.8314 -34.8313 -34.8313 -34.8214 -34.8214 -34.8214 -34.8214 -19.9599 -19.9599 -19.5469 -19.5469 -9.6229 -9.6229 -9.6169 -9.6169 -9.6074 -9.6074 -9.6000 -9.6000 -7.3463 -7.3463 -7.0982 -7.0982 -7.0753 -7.0753 -7.0626 -7.0626 -7.0531 -7.0531 -7.0365 -7.0365 -6.7008 -6.7008 -6.3628 -6.3628 -5.3511 -5.3511 -4.5820 -4.5820 -4.4898 -4.4898 -3.9458 -3.9458 -0.1527 -0.1527 0.6240 0.6240 5.5893 5.5893 5.8307 5.8307 6.1375 6.1375 6.7720 6.7720 7.1098 7.1098 8.2407 8.2407 8.6824 8.6824 8.7782 8.7782 8.9950 8.9950 9.4332 9.4332 10.5005 10.5005 10.9763 10.9763 11.2783 11.2784 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 0.0010 0.0010 0.0000 0.0000 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 0.2000 0.1977 ( 10251 PWs) bands (ev): -68.1740 -68.1740 -68.1740 -68.1740 -35.1147 -35.1147 -35.1146 -35.1146 -34.8314 -34.8314 -34.8313 -34.8313 -34.8214 -34.8214 -34.8214 -34.8214 -19.9599 -19.9599 -19.5469 -19.5469 -9.6225 -9.6225 -9.6177 -9.6177 -9.6069 -9.6069 -9.6003 -9.6003 -7.3458 -7.3458 -7.0986 -7.0986 -7.0768 -7.0768 -7.0620 -7.0620 -7.0532 -7.0532 -7.0365 -7.0365 -6.6997 -6.6997 -6.3643 -6.3643 -5.3508 -5.3508 -4.5843 -4.5843 -4.4899 -4.4899 -3.9456 -3.9456 0.0063 0.0063 0.4515 0.4515 5.2825 5.2825 5.5529 5.5529 6.7370 6.7370 6.8905 6.8905 7.3908 7.3908 8.2031 8.2031 8.5977 8.5977 8.7155 8.7155 8.9328 8.9328 9.6268 9.6268 10.3596 10.3596 10.9462 10.9463 11.2937 11.2937 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 0.0159 0.0159 0.0000 0.0000 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 0.4000-0.0000 ( 10236 PWs) bands (ev): -68.1740 -68.1740 -68.1740 -68.1740 -35.1146 -35.1146 -35.1146 -35.1146 -34.8314 -34.8314 -34.8313 -34.8313 -34.8214 -34.8214 -34.8214 -34.8214 -19.8342 -19.8342 -19.6764 -19.6764 -9.6203 -9.6203 -9.6179 -9.6179 -9.6033 -9.6033 -9.6009 -9.6009 -7.2288 -7.2288 -7.1368 -7.1368 -7.0760 -7.0760 -7.0674 -7.0674 -7.0421 -7.0421 -7.0374 -7.0374 -6.6064 -6.6064 -6.4400 -6.4400 -5.0288 -5.0288 -4.6864 -4.6864 -4.6008 -4.6008 -4.4770 -4.4770 0.2237 0.2237 0.5213 0.5213 5.0872 5.0872 5.3556 5.3556 6.9513 6.9513 7.1335 7.1335 7.6875 7.6875 8.3175 8.3175 8.7791 8.7791 9.2615 9.2615 9.7610 9.7610 10.0495 10.0495 10.4456 10.4456 10.6403 10.6403 10.9605 10.9605 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 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.1977 ( 10254 PWs) bands (ev): -68.1740 -68.1740 -68.1740 -68.1740 -35.1147 -35.1147 -35.1146 -35.1146 -34.8314 -34.8314 -34.8313 -34.8313 -34.8214 -34.8214 -34.8214 -34.8214 -19.8342 -19.8342 -19.6764 -19.6764 -9.6205 -9.6205 -9.6184 -9.6184 -9.6029 -9.6029 -9.6008 -9.6008 -7.2293 -7.2293 -7.1382 -7.1382 -7.0750 -7.0750 -7.0657 -7.0657 -7.0426 -7.0426 -7.0372 -7.0372 -6.6067 -6.6067 -6.4410 -6.4410 -5.0286 -5.0286 -4.6879 -4.6879 -4.6016 -4.6016 -4.4770 -4.4770 0.2960 0.2960 0.4611 0.4611 5.0397 5.0397 5.2884 5.2884 7.0706 7.0706 7.3328 7.3328 7.7399 7.7399 8.2396 8.2396 8.6049 8.6049 8.8818 8.8818 9.7996 9.7996 10.1671 10.1671 10.2430 10.2430 10.5963 10.5963 11.2431 11.2431 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 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 k = 0.2000 0.2000-0.0000 ( 10222 PWs) bands (ev): -68.1740 -68.1740 -68.1740 -68.1740 -35.1146 -35.1146 -35.1146 -35.1146 -34.8313 -34.8313 -34.8313 -34.8313 -34.8214 -34.8214 -34.8214 -34.8214 -19.9202 -19.9202 -19.5859 -19.5859 -9.6229 -9.6229 -9.6155 -9.6155 -9.6058 -9.6058 -9.6000 -9.6000 -7.3303 -7.3303 -7.1037 -7.1037 -7.0769 -7.0769 -7.0587 -7.0587 -7.0514 -7.0514 -7.0372 -7.0372 -6.7262 -6.7262 -6.3960 -6.3960 -5.2367 -5.2367 -4.7865 -4.7865 -4.4730 -4.4730 -3.9117 -3.9117 -0.0178 -0.0178 0.6165 0.6165 5.2675 5.2675 6.0505 6.0505 6.3556 6.3556 6.9221 6.9221 7.0694 7.0694 7.3992 7.3992 8.6618 8.6618 8.9607 8.9607 9.2975 9.2975 9.7576 9.7576 10.9460 10.9460 11.2444 11.2444 11.7401 11.7401 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 0.0000 0.0000 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 = 0.2000 0.2000 0.1977 ( 10257 PWs) bands (ev): -68.1740 -68.1740 -68.1740 -68.1740 -35.1146 -35.1146 -35.1146 -35.1146 -34.8314 -34.8314 -34.8313 -34.8313 -34.8214 -34.8214 -34.8214 -34.8214 -19.9202 -19.9202 -19.5859 -19.5859 -9.6231 -9.6231 -9.6159 -9.6159 -9.6054 -9.6054 -9.6003 -9.6003 -7.3302 -7.3302 -7.1028 -7.1028 -7.0783 -7.0783 -7.0588 -7.0588 -7.0512 -7.0512 -7.0372 -7.0372 -6.7257 -6.7257 -6.3974 -6.3974 -5.2365 -5.2365 -4.7882 -4.7882 -4.4732 -4.4732 -3.9121 -3.9121 0.1158 0.1158 0.4753 0.4753 5.2210 5.2210 5.6442 5.6442 6.7469 6.7469 6.9136 6.9136 7.4453 7.4453 7.8126 7.8126 8.0751 8.0751 8.9438 8.9438 9.1444 9.1444 9.9833 9.9833 10.6619 10.6619 11.0947 11.0948 11.4364 11.4364 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 0.9949 0.9949 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 = 0.2000 0.4000-0.0000 ( 10241 PWs) bands (ev): -68.1740 -68.1740 -68.1740 -68.1740 -35.1146 -35.1146 -35.1146 -35.1146 -34.8314 -34.8314 -34.8313 -34.8313 -34.8214 -34.8214 -34.8214 -34.8214 -19.8164 -19.8164 -19.6885 -19.6885 -9.6218 -9.6218 -9.6153 -9.6153 -9.6026 -9.6026 -9.6004 -9.6004 -7.2651 -7.2651 -7.1476 -7.1476 -7.0739 -7.0739 -7.0627 -7.0627 -7.0436 -7.0436 -7.0381 -7.0381 -6.7096 -6.7096 -6.5367 -6.5367 -5.0646 -5.0646 -4.9624 -4.9624 -4.3499 -4.3499 -4.0747 -4.0747 0.2794 0.2794 0.5260 0.5260 5.0332 5.0332 5.4838 5.4838 6.9431 6.9431 7.2381 7.2381 7.4948 7.4948 7.8298 7.8298 8.1322 8.1322 8.4264 8.4264 9.6231 9.6231 10.6420 10.6420 10.8300 10.8300 10.9863 10.9863 11.2536 11.2536 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 0.7465 0.7465 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 = 0.2000 0.4000 0.1977 ( 10244 PWs) bands (ev): -68.1740 -68.1740 -68.1740 -68.1740 -35.1146 -35.1146 -35.1146 -35.1146 -34.8313 -34.8313 -34.8313 -34.8313 -34.8214 -34.8214 -34.8214 -34.8214 -19.8164 -19.8164 -19.6885 -19.6885 -9.6221 -9.6221 -9.6153 -9.6153 -9.6024 -9.6024 -9.6002 -9.6002 -7.2655 -7.2655 -7.1467 -7.1467 -7.0738 -7.0738 -7.0611 -7.0611 -7.0438 -7.0438 -7.0386 -7.0386 -6.7098 -6.7098 -6.5379 -6.5379 -5.0649 -5.0649 -4.9633 -4.9633 -4.3503 -4.3503 -4.0752 -4.0752 0.3339 0.3339 0.4728 0.4728 5.1050 5.1050 5.5156 5.5156 6.8222 6.8222 7.1693 7.1693 7.4852 7.4852 7.8870 7.8870 8.1740 8.1740 8.6416 8.6416 9.2826 9.2826 9.9230 9.9230 10.7815 10.7815 10.9563 10.9563 11.3132 11.3132 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 0.1201 0.1201 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 = 0.4000 0.4000-0.0000 ( 10232 PWs) bands (ev): -68.1740 -68.1740 -68.1740 -68.1740 -35.1146 -35.1146 -35.1146 -35.1146 -34.8313 -34.8313 -34.8313 -34.8313 -34.8214 -34.8214 -34.8214 -34.8214 -19.7723 -19.7723 -19.7234 -19.7234 -9.6205 -9.6205 -9.6155 -9.6155 -9.6005 -9.6005 -9.5995 -9.5995 -7.2970 -7.2970 -7.2222 -7.2222 -7.0659 -7.0659 -7.0610 -7.0610 -7.0433 -7.0433 -7.0401 -7.0401 -6.8000 -6.8000 -6.7130 -6.7130 -5.0890 -5.0890 -5.0557 -5.0557 -3.9630 -3.9630 -3.8229 -3.8229 0.4027 0.4027 0.5012 0.5012 5.1647 5.1647 5.8016 5.8016 6.0074 6.0074 6.7522 6.7522 7.4876 7.4876 7.7144 7.7144 8.2824 8.2824 8.4620 8.4620 9.3819 9.3819 9.5166 9.5166 10.7378 10.7378 10.9268 10.9269 11.2836 11.2836 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 0.0000 0.0000 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 = 0.4000 0.4000 0.1977 ( 10217 PWs) bands (ev): -68.1740 -68.1740 -68.1740 -68.1740 -35.1146 -35.1146 -35.1146 -35.1146 -34.8313 -34.8313 -34.8313 -34.8313 -34.8214 -34.8214 -34.8214 -34.8214 -19.7723 -19.7723 -19.7234 -19.7234 -9.6207 -9.6207 -9.6154 -9.6154 -9.6004 -9.6004 -9.5992 -9.5992 -7.2968 -7.2968 -7.2207 -7.2207 -7.0649 -7.0649 -7.0592 -7.0592 -7.0441 -7.0441 -7.0414 -7.0414 -6.8003 -6.8003 -6.7143 -6.7143 -5.0897 -5.0897 -5.0562 -5.0562 -3.9633 -3.9633 -3.8233 -3.8233 0.4138 0.4138 0.4725 0.4725 5.3851 5.3851 5.9875 5.9875 6.2848 6.2848 6.8053 6.8053 7.0600 7.0600 7.3183 7.3183 8.0025 8.0025 8.2701 8.2701 9.0240 9.0240 9.6191 9.6191 10.1973 10.1973 11.3012 11.3012 11.5729 11.5729 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1469 ev ! total energy = -648.94554640 Ry Harris-Foulkes estimate = -648.94554641 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -345.47878385 Ry hartree contribution = 194.99350366 Ry xc contribution = -140.61421026 Ry ewald contribution = -357.84574974 Ry smearing contrib. (-TS) = -0.00030621 Ry convergence has been achieved in 9 iterations Writing output data file BaMgPb.save init_run : 1.49s CPU 1.64s WALL ( 1 calls) electrons : 39.52s CPU 41.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.93s CPU 0.97s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 32.76s CPU 33.09s WALL ( 9 calls) sum_band : 5.24s CPU 5.95s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.07s WALL ( 10 calls) newd : 1.47s CPU 2.34s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 228 calls) cegterg : 31.28s CPU 31.61s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.54s WALL ( 108 calls) addusdens : 0.91s CPU 1.58s WALL ( 9 calls) Called by *egterg: h_psi : 19.23s CPU 19.52s WALL ( 602 calls) s_psi : 1.18s CPU 1.19s WALL ( 602 calls) g_psi : 0.08s CPU 0.06s WALL ( 482 calls) cdiaghg : 7.05s CPU 7.14s WALL ( 590 calls) cegterg:over : 1.58s CPU 1.54s WALL ( 482 calls) cegterg:upda : 1.33s CPU 1.35s WALL ( 482 calls) cegterg:last : 0.41s CPU 0.43s WALL ( 108 calls) cdiaghg:chol : 0.41s CPU 0.42s WALL ( 590 calls) cdiaghg:inve : 0.27s CPU 0.30s WALL ( 590 calls) cdiaghg:para : 0.47s CPU 0.53s WALL ( 1180 calls) Called by h_psi: h_psi:vloc : 16.65s CPU 16.90s WALL ( 602 calls) h_psi:vnl : 2.47s CPU 2.53s WALL ( 602 calls) add_vuspsi : 1.24s CPU 1.30s WALL ( 602 calls) General routines calbec : 1.63s CPU 1.64s WALL ( 710 calls) fft : 0.20s CPU 0.21s WALL ( 294 calls) ffts : 0.04s CPU 0.02s WALL ( 76 calls) fftw : 18.49s CPU 18.67s WALL ( 117924 calls) interpolate : 0.07s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 6.35s CPU 6.44s WALL ( 118294 calls) PWSCF : 44.84s CPU 47.83s WALL This run was terminated on: 14: 5:24 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=