Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 5: 1 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 4630 2208 320 Max 73 45 13 4639 2231 327 Sum 2593 1597 437 166769 79919 11603 bravais-lattice index = 14 lattice parameter (alat) = 9.2030 a.u. unit-cell volume = 1302.8033 (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)= 9.202966 celldm(2)= 1.000000 celldm(3)= 1.671458 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 1.671458 ) 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 0.598280 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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) Sn 14.00 118.71000 Sn( 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 0.1994267), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1994267), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1994267), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1994267), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1994267), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1994267), 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: 166769 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 79919 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 562, 82) NL pseudopotentials 0.71 Mb ( 281, 166) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 4632) G-vector shells 0.02 Mb ( 2316) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.81 Mb ( 562, 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 67.96189, 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: 50.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 9.3 secs total energy = -703.85784639 Ry Harris-Foulkes estimate = -704.93359305 Ry estimated scf accuracy < 1.30574419 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 4.7 total cpu time spent up to now is 14.5 secs total energy = -703.70409980 Ry Harris-Foulkes estimate = -706.54247467 Ry estimated scf accuracy < 9.02178664 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 4.6 total cpu time spent up to now is 19.2 secs total energy = -704.73339845 Ry Harris-Foulkes estimate = -704.75142911 Ry estimated scf accuracy < 0.06787200 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-05, avg # of iterations = 6.0 total cpu time spent up to now is 23.8 secs total energy = -704.74238463 Ry Harris-Foulkes estimate = -704.74281339 Ry estimated scf accuracy < 0.00443139 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-06, avg # of iterations = 6.3 total cpu time spent up to now is 28.4 secs total energy = -704.74245776 Ry Harris-Foulkes estimate = -704.74292482 Ry estimated scf accuracy < 0.00159495 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-06, avg # of iterations = 3.2 total cpu time spent up to now is 32.3 secs total energy = -704.74272510 Ry Harris-Foulkes estimate = -704.74274606 Ry estimated scf accuracy < 0.00004887 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-08, avg # of iterations = 3.1 total cpu time spent up to now is 36.6 secs total energy = -704.74274280 Ry Harris-Foulkes estimate = -704.74274358 Ry estimated scf accuracy < 0.00000205 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 2.9 total cpu time spent up to now is 40.5 secs total energy = -704.74274328 Ry Harris-Foulkes estimate = -704.74274326 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-11, avg # of iterations = 4.0 total cpu time spent up to now is 45.7 secs total energy = -704.74274329 Ry Harris-Foulkes estimate = -704.74274330 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 2.1 total cpu time spent up to now is 49.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10021 PWs) bands (ev): -68.4282 -68.4282 -68.4282 -68.4282 -35.3693 -35.3693 -35.3692 -35.3692 -35.0881 -35.0881 -35.0880 -35.0880 -35.0732 -35.0732 -35.0731 -35.0731 -20.1772 -20.1772 -19.6335 -19.6335 -13.6508 -13.6508 -13.6492 -13.6492 -13.6472 -13.6472 -13.6443 -13.6443 -12.6221 -12.6221 -12.6158 -12.6158 -12.6120 -12.6120 -12.6110 -12.6110 -12.6081 -12.6081 -12.6051 -12.6051 -7.2559 -7.2559 -6.5282 -6.5282 -5.7153 -5.7153 -4.6381 -4.6381 -4.6325 -4.6325 -3.8331 -3.8331 0.4477 0.4477 1.6440 1.6440 5.1726 5.1726 5.5354 5.5354 6.4216 6.4216 6.5639 6.5639 7.3965 7.3965 7.7221 7.7221 7.8948 7.8948 7.9755 7.9755 8.1883 8.1883 8.9365 8.9365 10.0378 10.0378 10.8859 10.8859 11.6501 11.6507 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 0.7921 0.7921 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 0.1994 ( 9962 PWs) bands (ev): -68.4282 -68.4282 -68.4282 -68.4282 -35.3692 -35.3692 -35.3692 -35.3692 -35.0881 -35.0881 -35.0880 -35.0880 -35.0731 -35.0731 -35.0731 -35.0731 -20.1772 -20.1772 -19.6335 -19.6335 -13.6502 -13.6502 -13.6494 -13.6494 -13.6467 -13.6467 -13.6443 -13.6443 -12.6209 -12.6209 -12.6166 -12.6166 -12.6116 -12.6116 -12.6112 -12.6112 -12.6076 -12.6076 -12.6050 -12.6050 -7.2559 -7.2559 -6.5293 -6.5293 -5.7152 -5.7152 -4.6381 -4.6381 -4.6346 -4.6346 -3.8331 -3.8331 0.6842 0.6842 1.3412 1.3412 4.7700 4.7700 6.0986 6.0986 6.2718 6.2718 6.4175 6.4175 7.2756 7.2756 7.9762 7.9762 8.0848 8.0848 8.2867 8.2867 8.3561 8.3561 9.2781 9.2781 10.2603 10.2603 10.8135 10.8135 11.4518 11.4518 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 0.2000-0.0000 ( 9957 PWs) bands (ev): -68.4282 -68.4282 -68.4282 -68.4282 -35.3692 -35.3692 -35.3692 -35.3692 -35.0881 -35.0881 -35.0880 -35.0880 -35.0731 -35.0731 -35.0731 -35.0731 -20.1267 -20.1267 -19.6869 -19.6869 -13.6502 -13.6502 -13.6488 -13.6488 -13.6464 -13.6464 -13.6440 -13.6440 -12.6206 -12.6206 -12.6157 -12.6157 -12.6120 -12.6120 -12.6102 -12.6102 -12.6074 -12.6074 -12.6048 -12.6048 -7.1711 -7.1711 -6.5506 -6.5506 -5.5959 -5.5959 -4.7351 -4.7351 -4.6873 -4.6873 -4.1008 -4.1008 0.6734 0.6734 1.6557 1.6557 5.4949 5.4949 5.5070 5.5070 6.0174 6.0174 6.5559 6.5559 6.7185 6.7185 7.9314 7.9314 8.4556 8.4556 8.5479 8.5479 8.8035 8.8035 9.2326 9.2326 10.2607 10.2608 10.6774 10.6774 11.0727 11.0727 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 0.2000 0.1994 ( 9971 PWs) bands (ev): -68.4282 -68.4282 -68.4282 -68.4282 -35.3692 -35.3692 -35.3692 -35.3692 -35.0881 -35.0881 -35.0880 -35.0880 -35.0731 -35.0731 -35.0731 -35.0731 -20.1267 -20.1267 -19.6869 -19.6869 -13.6502 -13.6502 -13.6491 -13.6491 -13.6461 -13.6461 -13.6443 -13.6443 -12.6200 -12.6200 -12.6165 -12.6165 -12.6120 -12.6120 -12.6103 -12.6103 -12.6072 -12.6072 -12.6050 -12.6050 -7.1711 -7.1711 -6.5514 -6.5514 -5.5957 -5.5957 -4.7370 -4.7370 -4.6875 -4.6875 -4.1006 -4.1006 0.8839 0.8839 1.4093 1.4093 5.0795 5.0795 5.3480 5.3480 6.5590 6.5590 6.6708 6.6708 7.1234 7.1234 7.9922 7.9922 8.2630 8.2630 8.4714 8.4714 8.6956 8.6956 9.2918 9.2918 10.3465 10.3465 10.6467 10.6467 10.9945 10.9945 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 0.4000-0.0000 ( 9984 PWs) bands (ev): -68.4282 -68.4282 -68.4282 -68.4282 -35.3692 -35.3692 -35.3692 -35.3692 -35.0881 -35.0881 -35.0880 -35.0880 -35.0731 -35.0731 -35.0731 -35.0731 -19.9931 -19.9931 -19.8251 -19.8251 -13.6496 -13.6496 -13.6489 -13.6489 -13.6451 -13.6451 -13.6443 -13.6443 -12.6184 -12.6184 -12.6165 -12.6165 -12.6114 -12.6114 -12.6104 -12.6104 -12.6061 -12.6061 -12.6051 -12.6051 -6.9439 -6.9439 -6.6850 -6.6850 -5.2406 -5.2406 -4.8639 -4.8639 -4.7994 -4.7994 -4.6630 -4.6630 1.1568 1.1568 1.5473 1.5473 4.9237 4.9237 5.1561 5.1561 6.8183 6.8183 6.9185 6.9185 7.3146 7.3146 7.9623 7.9623 8.4087 8.4087 8.9375 8.9375 9.4757 9.4757 9.7126 9.7126 10.1636 10.1636 10.3286 10.3286 11.0828 11.0828 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 0.1994 ( 9986 PWs) bands (ev): -68.4282 -68.4282 -68.4282 -68.4282 -35.3692 -35.3692 -35.3692 -35.3692 -35.0881 -35.0881 -35.0881 -35.0881 -35.0731 -35.0731 -35.0731 -35.0731 -19.9931 -19.9931 -19.8251 -19.8251 -13.6497 -13.6497 -13.6491 -13.6491 -13.6449 -13.6449 -13.6442 -13.6442 -12.6183 -12.6183 -12.6170 -12.6170 -12.6112 -12.6112 -12.6101 -12.6101 -12.6062 -12.6062 -12.6052 -12.6052 -6.9440 -6.9440 -6.6852 -6.6852 -5.2404 -5.2404 -4.8650 -4.8650 -4.8000 -4.8000 -4.6629 -4.6629 1.2608 1.2608 1.4639 1.4639 4.8429 4.8429 5.0973 5.0973 6.9404 6.9404 7.1936 7.1936 7.3038 7.3038 7.9553 7.9553 8.0944 8.0944 8.5618 8.5618 9.5430 9.5430 9.8753 9.8753 10.0396 10.0396 10.5071 10.5071 11.1250 11.1250 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 = 0.2000 0.2000-0.0000 ( 9946 PWs) bands (ev): -68.4282 -68.4282 -68.4282 -68.4282 -35.3692 -35.3692 -35.3692 -35.3692 -35.0881 -35.0881 -35.0880 -35.0880 -35.0731 -35.0731 -35.0731 -35.0731 -20.0845 -20.0845 -19.7285 -19.7285 -13.6501 -13.6501 -13.6481 -13.6481 -13.6459 -13.6459 -13.6440 -13.6440 -12.6195 -12.6195 -12.6157 -12.6157 -12.6117 -12.6117 -12.6097 -12.6097 -12.6071 -12.6071 -12.6048 -12.6048 -7.1677 -7.1677 -6.6164 -6.6164 -5.4615 -5.4615 -4.9604 -4.9604 -4.6740 -4.6740 -4.0567 -4.0567 0.8477 0.8477 1.6595 1.6595 5.1094 5.1094 5.7911 5.7911 6.2906 6.2906 6.6800 6.6800 6.7955 6.7955 6.9480 6.9480 8.3255 8.3255 8.7010 8.7010 9.0107 9.0107 9.8156 9.8156 10.6909 10.6909 11.0347 11.0347 11.4216 11.4217 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 0.1994 ( 9981 PWs) bands (ev): -68.4282 -68.4282 -68.4282 -68.4282 -35.3693 -35.3693 -35.3692 -35.3692 -35.0881 -35.0881 -35.0880 -35.0880 -35.0731 -35.0731 -35.0731 -35.0731 -20.0845 -20.0845 -19.7285 -19.7285 -13.6503 -13.6503 -13.6484 -13.6484 -13.6458 -13.6458 -13.6442 -13.6442 -12.6194 -12.6194 -12.6165 -12.6165 -12.6116 -12.6116 -12.6097 -12.6097 -12.6070 -12.6070 -12.6050 -12.6050 -7.1676 -7.1676 -6.6169 -6.6169 -5.4614 -5.4614 -4.9618 -4.9618 -4.6742 -4.6742 -4.0570 -4.0570 1.0286 1.0286 1.4561 1.4561 5.0524 5.0524 5.3905 5.3905 6.5430 6.5430 6.8491 6.8491 7.1300 7.1300 7.4572 7.4572 7.7491 7.7491 8.6832 8.6832 8.8998 8.8998 9.7826 9.7826 10.3538 10.3538 10.7261 10.7262 11.3718 11.3718 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 0.3434 0.3434 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 ( 9976 PWs) bands (ev): -68.4282 -68.4282 -68.4282 -68.4282 -35.3692 -35.3692 -35.3692 -35.3692 -35.0881 -35.0881 -35.0881 -35.0881 -35.0731 -35.0731 -35.0731 -35.0731 -19.9741 -19.9741 -19.8380 -19.8380 -13.6497 -13.6497 -13.6481 -13.6481 -13.6450 -13.6450 -13.6441 -13.6441 -12.6178 -12.6178 -12.6162 -12.6162 -12.6109 -12.6109 -12.6099 -12.6099 -12.6062 -12.6062 -12.6050 -12.6050 -7.0712 -7.0712 -6.8339 -6.8339 -5.2616 -5.2616 -5.1608 -5.1608 -4.5393 -4.5393 -4.2309 -4.2309 1.2422 1.2422 1.5633 1.5633 4.8244 4.8244 5.2673 5.2673 6.8935 6.8935 7.0864 7.0864 7.2036 7.2036 7.3529 7.3529 7.7216 7.7216 8.1212 8.1212 9.3978 9.3978 10.4111 10.4111 10.5943 10.5943 10.8565 10.8565 11.0388 11.0388 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 0.7983 0.7983 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 0.1994 ( 9961 PWs) bands (ev): -68.4282 -68.4282 -68.4282 -68.4282 -35.3692 -35.3692 -35.3692 -35.3692 -35.0881 -35.0881 -35.0880 -35.0880 -35.0731 -35.0731 -35.0731 -35.0731 -19.9741 -19.9741 -19.8380 -19.8380 -13.6498 -13.6498 -13.6480 -13.6480 -13.6448 -13.6448 -13.6438 -13.6438 -12.6180 -12.6180 -12.6165 -12.6165 -12.6105 -12.6105 -12.6094 -12.6094 -12.6061 -12.6061 -12.6051 -12.6051 -7.0712 -7.0712 -6.8340 -6.8340 -5.2618 -5.2618 -5.1615 -5.1615 -4.5396 -4.5396 -4.2312 -4.2312 1.3188 1.3188 1.4854 1.4854 4.8848 4.8848 5.3264 5.3264 6.6924 6.6924 6.9082 6.9082 7.3187 7.3187 7.5029 7.5029 7.7366 7.7366 8.3502 8.3502 9.0126 9.0126 9.6600 9.6600 10.5704 10.5704 10.8041 10.8041 11.0537 11.0537 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 0.5679 0.5679 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 ( 9960 PWs) bands (ev): -68.4282 -68.4282 -68.4282 -68.4282 -35.3692 -35.3692 -35.3692 -35.3692 -35.0881 -35.0881 -35.0880 -35.0880 -35.0731 -35.0731 -35.0731 -35.0731 -19.9271 -19.9271 -19.8750 -19.8750 -13.6491 -13.6491 -13.6479 -13.6479 -13.6442 -13.6442 -13.6437 -13.6437 -12.6167 -12.6167 -12.6161 -12.6161 -12.6097 -12.6097 -12.6092 -12.6092 -12.6058 -12.6058 -12.6052 -12.6052 -7.2049 -7.2049 -7.1051 -7.1051 -5.2859 -5.2859 -5.2605 -5.2605 -4.1218 -4.1218 -3.9653 -3.9653 1.4213 1.4213 1.5464 1.5464 4.9182 4.9182 5.6369 5.6369 5.7145 5.7145 6.5121 6.5121 7.3018 7.3018 7.3696 7.3696 7.9784 7.9784 8.1288 8.1288 9.1528 9.1528 9.2976 9.2976 10.7370 10.7370 10.8125 10.8125 11.0964 11.0964 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 0.1994 ( 9964 PWs) bands (ev): -68.4282 -68.4282 -68.4282 -68.4282 -35.3692 -35.3692 -35.3692 -35.3692 -35.0881 -35.0881 -35.0880 -35.0880 -35.0731 -35.0731 -35.0731 -35.0731 -19.9271 -19.9271 -19.8750 -19.8750 -13.6492 -13.6492 -13.6479 -13.6479 -13.6442 -13.6442 -13.6436 -13.6436 -12.6172 -12.6172 -12.6164 -12.6164 -12.6091 -12.6091 -12.6085 -12.6085 -12.6060 -12.6060 -12.6055 -12.6055 -7.2049 -7.2049 -7.1050 -7.1050 -5.2863 -5.2863 -5.2608 -5.2608 -4.1220 -4.1220 -3.9655 -3.9655 1.4303 1.4303 1.4971 1.4971 5.1559 5.1559 5.9011 5.9011 6.0078 6.0078 6.6892 6.6892 6.7833 6.7833 6.9178 6.9178 7.6522 7.6522 7.9487 7.9487 8.7984 8.7984 9.4294 9.4294 9.9516 9.9516 11.1785 11.1785 11.3496 11.3496 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 0.9985 0.9985 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 7.7403 ev ! total energy = -704.74274330 Ry Harris-Foulkes estimate = -704.74274330 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -387.72338253 Ry hartree contribution = 216.37424065 Ry xc contribution = -172.10992700 Ry ewald contribution = -361.28312206 Ry smearing contrib. (-TS) = -0.00055235 Ry convergence has been achieved in 10 iterations Writing output data file BaMgSn.save init_run : 1.49s CPU 1.64s WALL ( 1 calls) electrons : 42.84s CPU 44.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.95s CPU 0.97s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 35.28s CPU 35.63s WALL ( 10 calls) sum_band : 5.92s CPU 6.73s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 1.56s CPU 2.57s WALL ( 11 calls) mix_rho : 0.06s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 252 calls) cegterg : 33.77s CPU 34.06s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.60s WALL ( 120 calls) addusdens : 1.08s CPU 1.85s WALL ( 10 calls) Called by *egterg: h_psi : 21.20s CPU 21.36s WALL ( 644 calls) s_psi : 1.24s CPU 1.26s WALL ( 644 calls) g_psi : 0.06s CPU 0.06s WALL ( 512 calls) cdiaghg : 7.39s CPU 7.44s WALL ( 632 calls) cegterg:over : 1.57s CPU 1.61s WALL ( 512 calls) cegterg:upda : 1.42s CPU 1.41s WALL ( 512 calls) cegterg:last : 0.44s CPU 0.46s WALL ( 120 calls) cdiaghg:chol : 0.47s CPU 0.44s WALL ( 632 calls) cdiaghg:inve : 0.30s CPU 0.31s WALL ( 632 calls) cdiaghg:para : 0.57s CPU 0.55s WALL ( 1264 calls) Called by h_psi: h_psi:vloc : 18.42s CPU 18.60s WALL ( 644 calls) h_psi:vnl : 2.65s CPU 2.65s WALL ( 644 calls) add_vuspsi : 1.35s CPU 1.36s WALL ( 644 calls) General routines calbec : 1.73s CPU 1.73s WALL ( 764 calls) fft : 0.29s CPU 0.34s WALL ( 325 calls) ffts : 0.04s CPU 0.03s WALL ( 84 calls) fftw : 20.56s CPU 20.64s WALL ( 128260 calls) interpolate : 0.07s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 6.88s CPU 7.20s WALL ( 128669 calls) PWSCF : 48.11s CPU 51.44s WALL This run was terminated on: 14: 5:52 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=