Program PWSCF v.4.3.1 starts on 20Mar2012 at 12:52:46 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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 240 processors K-points division: npool = 20 R & G space division: proc/pool = 12 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 Waiting for input... file Co.pbe-nd-rrkjus.UPF: wavefunction(s) 4S 3D renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: parallel, distributed-memory algorithm (size of sub-group: 2* 2 procs) Stick Mesh ---------- nst = 673, nstw = 109, nsts = 341 n.st n.stw n.sts n.g n.gw n.gs min 56 9 28 21882 1393 7726 max 57 10 29 21975 1447 7807 673 109 341 262809 16955 93187 bravais-lattice index = 6 lattice parameter (alat) = 5.3200 a.u. unit-cell volume = 2939.1024 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 304.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.1000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 5.320000 celldm(2)= 0.000000 celldm(3)= 19.520000 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 19.520000 ) 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 0.051230 ) PseudoPot. # 1 for Co read from file Co.pbe-nd-rrkjus.UPF MD5 check sum: 3e47a84addf5e975e0edeaeee2a73f59 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 961 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file Mg.pbe-n-vbc.UPF MD5 check sum: d59b654922ba03b77db90552c4881646 Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 3 for O read from file O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 9.00 58.93000 Co( 1.00) Mg 2.00 24.31000 Mg( 1.00) O 6.00 15.99000 O ( 1.00) Starting magnetic structure atomic species magnetization Co 0.700 Mg 0.000 O 0.000 8 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (alat units) 1 Co tau( 1) = ( 0.0000000 0.0000000 5.0000000 ) 2 Co tau( 2) = ( 0.5000000 0.5000000 5.5000000 ) 3 Co tau( 3) = ( 0.0000000 0.0000000 6.0000000 ) 4 Co tau( 4) = ( 0.5000000 0.5000000 6.5000000 ) 5 Co tau( 5) = ( 0.0000000 0.0000000 7.0000000 ) 6 Co tau( 6) = ( 0.5000000 0.5000000 7.5000000 ) 7 Co tau( 7) = ( 0.0000000 0.0000000 8.0000000 ) 8 Co tau( 8) = ( 0.5000000 0.5000000 8.5000000 ) 9 O tau( 9) = ( 0.5000000 0.5000000 9.2700000 ) 10 Mg tau( 10) = ( 0.0000000 0.0000000 9.2700000 ) 11 O tau( 11) = ( 0.0000000 0.0000000 10.0200000 ) 12 Mg tau( 12) = ( 0.5000000 0.5000000 10.0200000 ) 13 O tau( 13) = ( 0.5000000 0.5000000 10.7700000 ) 14 Mg tau( 14) = ( 0.0000000 0.0000000 10.7700000 ) 15 O tau( 15) = ( 0.0000000 0.0000000 11.5200000 ) 16 Mg tau( 16) = ( 0.5000000 0.5000000 11.5200000 ) 17 O tau( 17) = ( 0.5000000 0.5000000 12.2700000 ) 18 Mg tau( 18) = ( 0.0000000 0.0000000 12.2700000 ) 19 O tau( 19) = ( 0.0000000 0.0000000 13.0200000 ) 20 Mg tau( 20) = ( 0.5000000 0.5000000 13.0200000 ) 21 O tau( 21) = ( 0.5000000 0.5000000 13.7700000 ) 22 Mg tau( 22) = ( 0.0000000 0.0000000 13.7700000 ) 23 O tau( 23) = ( 0.0000000 0.0000000 14.5200000 ) 24 Mg tau( 24) = ( 0.5000000 0.5000000 14.5200000 ) number of k points= 20 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.1111111 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 4) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0555556 k( 5) = ( 0.1666667 0.1666667 0.0000000), wk = 0.1111111 k( 6) = ( 0.1666667 0.3333333 0.0000000), wk = 0.2222222 k( 7) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1111111 k( 9) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.1111111 k( 10) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0277778 k( 11) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.1666667 0.0000000), wk = 0.1111111 k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 0.0000000), wk = 0.1111111 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.2222222 k( 17) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.1111111 k( 18) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.1111111 k( 20) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0277778 G cutoff = 217.9401 ( 262809 G-vectors) FFT grid: ( 30, 30,600) G cutoff = 108.9700 ( 93187 G-vectors) smooth grid: ( 24, 24,432) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 1126, 82) NL pseudopotentials 4.12 Mb ( 1126, 240) Each V/rho on FFT grid 1.37 Mb ( 45000, 2) Each G-vector array 0.17 Mb ( 21902) G-vector shells 0.08 Mb ( 10266) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.64 Mb ( 1126, 328) Each subspace H/S matrix 1.64 Mb ( 328, 328) Each matrix 0.30 Mb ( 240, 82) Arrays for rho mixing 5.49 Mb ( 45000, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.029932 Check: negative starting charge=(component2): -0.030748 starting charge 135.98690, renormalised to 136.00000 negative rho (up, down): 0.299E-01 0.308E-01 Starting wfc are 112 atomic wfcs total cpu time spent up to now is 14.75 secs per-process dynamical memory: 48.0 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 negative rho (up, down): 0.265E-01 0.272E-01 total cpu time spent up to now is 31.87 secs total energy = -869.02827376 Ry Harris-Foulkes estimate = -869.43740597 Ry estimated scf accuracy < 47.07689942 Ry total magnetization = 23.40 Bohr mag/cell absolute magnetization = 23.60 Bohr mag/cell iteration # 2 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 0.237E-01 0.234E-01 total cpu time spent up to now is 47.86 secs total energy = -868.25673751 Ry Harris-Foulkes estimate = -869.11561368 Ry estimated scf accuracy < 25.25973403 Ry total magnetization = 22.56 Bohr mag/cell absolute magnetization = 22.78 Bohr mag/cell iteration # 3 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 0.208E-01 0.206E-01 total cpu time spent up to now is 63.87 secs total energy = -868.71383115 Ry Harris-Foulkes estimate = -868.68375709 Ry estimated scf accuracy < 3.00101937 Ry total magnetization = 19.25 Bohr mag/cell absolute magnetization = 19.55 Bohr mag/cell iteration # 4 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 1.1 negative rho (up, down): 0.182E-01 0.175E-01 total cpu time spent up to now is 80.12 secs total energy = -868.83092311 Ry Harris-Foulkes estimate = -868.76729230 Ry estimated scf accuracy < 2.22310383 Ry total magnetization = 18.74 Bohr mag/cell absolute magnetization = 19.16 Bohr mag/cell iteration # 5 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 2.7 negative rho (up, down): 0.159E-01 0.152E-01 total cpu time spent up to now is 106.47 secs total energy = -869.06830309 Ry Harris-Foulkes estimate = -869.02554721 Ry estimated scf accuracy < 1.53686366 Ry total magnetization = 16.85 Bohr mag/cell absolute magnetization = 17.57 Bohr mag/cell iteration # 6 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 1.6 negative rho (up, down): 0.133E-01 0.135E-01 total cpu time spent up to now is 125.63 secs total energy = -869.20085780 Ry Harris-Foulkes estimate = -869.08605055 Ry estimated scf accuracy < 1.07001646 Ry total magnetization = 16.75 Bohr mag/cell absolute magnetization = 17.46 Bohr mag/cell iteration # 7 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 1.4 negative rho (up, down): 0.110E-01 0.125E-01 total cpu time spent up to now is 165.63 secs total energy = -869.27608612 Ry Harris-Foulkes estimate = -869.22996502 Ry estimated scf accuracy < 0.49129783 Ry total magnetization = 16.09 Bohr mag/cell absolute magnetization = 17.01 Bohr mag/cell iteration # 8 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 2.1 negative rho (up, down): 0.925E-02 0.120E-01 total cpu time spent up to now is 182.62 secs total energy = -869.31172963 Ry Harris-Foulkes estimate = -869.28902813 Ry estimated scf accuracy < 0.17874374 Ry total magnetization = 15.64 Bohr mag/cell absolute magnetization = 16.73 Bohr mag/cell iteration # 9 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 4.2 negative rho (up, down): 0.786E-02 0.110E-01 total cpu time spent up to now is 199.69 secs total energy = -869.33173775 Ry Harris-Foulkes estimate = -869.32078920 Ry estimated scf accuracy < 0.12320341 Ry total magnetization = 14.72 Bohr mag/cell absolute magnetization = 16.13 Bohr mag/cell iteration # 10 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.06E-05, avg # of iterations = 1.9 negative rho (up, down): 0.680E-02 0.976E-02 total cpu time spent up to now is 221.29 secs total energy = -869.34164940 Ry Harris-Foulkes estimate = -869.33555324 Ry estimated scf accuracy < 0.09687413 Ry total magnetization = 14.24 Bohr mag/cell absolute magnetization = 15.78 Bohr mag/cell iteration # 11 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.12E-05, avg # of iterations = 1.6 negative rho (up, down): 0.602E-02 0.797E-02 total cpu time spent up to now is 240.86 secs total energy = -869.34553181 Ry Harris-Foulkes estimate = -869.34294412 Ry estimated scf accuracy < 0.06019112 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.68 Bohr mag/cell iteration # 12 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.43E-05, avg # of iterations = 3.2 negative rho (up, down): 0.519E-02 0.693E-02 total cpu time spent up to now is 265.62 secs total energy = -869.35280300 Ry Harris-Foulkes estimate = -869.34713597 Ry estimated scf accuracy < 0.04476579 Ry total magnetization = 14.05 Bohr mag/cell absolute magnetization = 15.62 Bohr mag/cell iteration # 13 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.29E-05, avg # of iterations = 1.1 negative rho (up, down): 0.406E-02 0.536E-02 total cpu time spent up to now is 285.82 secs total energy = -869.36070301 Ry Harris-Foulkes estimate = -869.35315397 Ry estimated scf accuracy < 0.04153255 Ry total magnetization = 14.05 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 14 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.05E-05, avg # of iterations = 1.0 negative rho (up, down): 0.293E-02 0.398E-02 total cpu time spent up to now is 308.66 secs total energy = -869.36250265 Ry Harris-Foulkes estimate = -869.36084556 Ry estimated scf accuracy < 0.03758886 Ry total magnetization = 14.08 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 15 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 4.5 negative rho (up, down): 0.269E-02 0.347E-02 total cpu time spent up to now is 332.33 secs total energy = -869.36734721 Ry Harris-Foulkes estimate = -869.36348198 Ry estimated scf accuracy < 0.02501193 Ry total magnetization = 14.10 Bohr mag/cell absolute magnetization = 15.60 Bohr mag/cell iteration # 16 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.5 negative rho (up, down): 0.353E-02 0.438E-02 total cpu time spent up to now is 354.78 secs total energy = -869.37021880 Ry Harris-Foulkes estimate = -869.36774364 Ry estimated scf accuracy < 0.02945409 Ry total magnetization = 14.15 Bohr mag/cell absolute magnetization = 15.64 Bohr mag/cell iteration # 17 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.5 negative rho (up, down): 0.307E-02 0.384E-02 total cpu time spent up to now is 383.67 secs total energy = -869.37262022 Ry Harris-Foulkes estimate = -869.37042458 Ry estimated scf accuracy < 0.02704777 Ry total magnetization = 14.14 Bohr mag/cell absolute magnetization = 15.63 Bohr mag/cell iteration # 18 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.6 negative rho (up, down): 0.718E-02 0.785E-02 total cpu time spent up to now is 401.47 secs total energy = -869.37409382 Ry Harris-Foulkes estimate = -869.37272230 Ry estimated scf accuracy < 0.02548046 Ry total magnetization = 14.18 Bohr mag/cell absolute magnetization = 15.66 Bohr mag/cell iteration # 19 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 5.0 negative rho (up, down): 0.978E-02 0.103E-01 total cpu time spent up to now is 418.35 secs total energy = -869.37537008 Ry Harris-Foulkes estimate = -869.37466700 Ry estimated scf accuracy < 0.01452233 Ry total magnetization = 14.13 Bohr mag/cell absolute magnetization = 15.63 Bohr mag/cell iteration # 20 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 5.1 negative rho (up, down): 0.101E-01 0.104E-01 total cpu time spent up to now is 442.79 secs total energy = -869.37673896 Ry Harris-Foulkes estimate = -869.37553773 Ry estimated scf accuracy < 0.01325963 Ry total magnetization = 14.10 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 21 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.75E-06, avg # of iterations = 1.0 negative rho (up, down): 0.123E-01 0.121E-01 total cpu time spent up to now is 459.47 secs total energy = -869.37635291 Ry Harris-Foulkes estimate = -869.37677840 Ry estimated scf accuracy < 0.01210854 Ry total magnetization = 14.10 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 22 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.90E-06, avg # of iterations = 5.0 negative rho (up, down): 0.151E-01 0.149E-01 total cpu time spent up to now is 477.21 secs total energy = -869.37700865 Ry Harris-Foulkes estimate = -869.37670216 Ry estimated scf accuracy < 0.01126257 Ry total magnetization = 14.12 Bohr mag/cell absolute magnetization = 15.63 Bohr mag/cell iteration # 23 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.28E-06, avg # of iterations = 4.4 negative rho (up, down): 0.155E-01 0.154E-01 total cpu time spent up to now is 494.99 secs total energy = -869.37727792 Ry Harris-Foulkes estimate = -869.37708506 Ry estimated scf accuracy < 0.00927479 Ry total magnetization = 14.10 Bohr mag/cell absolute magnetization = 15.62 Bohr mag/cell iteration # 24 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.82E-06, avg # of iterations = 3.3 negative rho (up, down): 0.149E-01 0.150E-01 total cpu time spent up to now is 512.35 secs total energy = -869.37631384 Ry Harris-Foulkes estimate = -869.37730357 Ry estimated scf accuracy < 0.00818369 Ry total magnetization = 14.10 Bohr mag/cell absolute magnetization = 15.62 Bohr mag/cell iteration # 25 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.02E-06, avg # of iterations = 5.3 negative rho (up, down): 0.158E-01 0.158E-01 total cpu time spent up to now is 530.69 secs total energy = -869.37679424 Ry Harris-Foulkes estimate = -869.37653859 Ry estimated scf accuracy < 0.00694891 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 26 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.11E-06, avg # of iterations = 1.9 negative rho (up, down): 0.149E-01 0.150E-01 total cpu time spent up to now is 549.95 secs total energy = -869.37710122 Ry Harris-Foulkes estimate = -869.37683340 Ry estimated scf accuracy < 0.00605359 Ry total magnetization = 14.10 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 27 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.45E-06, avg # of iterations = 1.8 negative rho (up, down): 0.131E-01 0.131E-01 total cpu time spent up to now is 569.46 secs total energy = -869.37698331 Ry Harris-Foulkes estimate = -869.37712813 Ry estimated scf accuracy < 0.00553951 Ry total magnetization = 14.10 Bohr mag/cell absolute magnetization = 15.60 Bohr mag/cell iteration # 28 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.07E-06, avg # of iterations = 4.3 negative rho (up, down): 0.107E-01 0.107E-01 total cpu time spent up to now is 587.18 secs total energy = -869.37661663 Ry Harris-Foulkes estimate = -869.37704216 Ry estimated scf accuracy < 0.00444829 Ry total magnetization = 14.10 Bohr mag/cell absolute magnetization = 15.60 Bohr mag/cell iteration # 29 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.27E-06, avg # of iterations = 4.8 negative rho (up, down): 0.892E-02 0.897E-02 total cpu time spent up to now is 604.25 secs total energy = -869.37599604 Ry Harris-Foulkes estimate = -869.37666826 Ry estimated scf accuracy < 0.00355879 Ry total magnetization = 14.10 Bohr mag/cell absolute magnetization = 15.59 Bohr mag/cell iteration # 30 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 5.3 negative rho (up, down): 0.850E-02 0.852E-02 total cpu time spent up to now is 633.85 secs total energy = -869.37581068 Ry Harris-Foulkes estimate = -869.37607377 Ry estimated scf accuracy < 0.00228222 Ry total magnetization = 14.10 Bohr mag/cell absolute magnetization = 15.60 Bohr mag/cell iteration # 31 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 4.7 negative rho (up, down): 0.797E-02 0.801E-02 total cpu time spent up to now is 655.61 secs total energy = -869.37591737 Ry Harris-Foulkes estimate = -869.37588213 Ry estimated scf accuracy < 0.00156480 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 32 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 2.4 negative rho (up, down): 0.649E-02 0.650E-02 total cpu time spent up to now is 676.32 secs total energy = -869.37597857 Ry Harris-Foulkes estimate = -869.37594997 Ry estimated scf accuracy < 0.00120017 Ry total magnetization = 14.12 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 33 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.82E-07, avg # of iterations = 3.1 negative rho (up, down): 0.417E-02 0.420E-02 total cpu time spent up to now is 702.98 secs total energy = -869.37599080 Ry Harris-Foulkes estimate = -869.37599139 Ry estimated scf accuracy < 0.00105772 Ry total magnetization = 14.12 Bohr mag/cell absolute magnetization = 15.62 Bohr mag/cell iteration # 34 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.78E-07, avg # of iterations = 3.5 negative rho (up, down): 0.328E-02 0.330E-02 total cpu time spent up to now is 725.67 secs total energy = -869.37600772 Ry Harris-Foulkes estimate = -869.37600442 Ry estimated scf accuracy < 0.00085717 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 35 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.30E-07, avg # of iterations = 2.8 negative rho (up, down): 0.253E-02 0.251E-02 total cpu time spent up to now is 751.47 secs total energy = -869.37599640 Ry Harris-Foulkes estimate = -869.37601234 Ry estimated scf accuracy < 0.00071781 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 36 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.28E-07, avg # of iterations = 3.4 negative rho (up, down): 0.248E-02 0.245E-02 total cpu time spent up to now is 781.16 secs total energy = -869.37602916 Ry Harris-Foulkes estimate = -869.37600674 Ry estimated scf accuracy < 0.00061263 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 37 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.50E-07, avg # of iterations = 1.0 negative rho (up, down): 0.238E-02 0.238E-02 total cpu time spent up to now is 802.22 secs total energy = -869.37606243 Ry Harris-Foulkes estimate = -869.37603116 Ry estimated scf accuracy < 0.00058471 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 38 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.30E-07, avg # of iterations = 1.0 negative rho (up, down): 0.234E-02 0.234E-02 total cpu time spent up to now is 823.08 secs total energy = -869.37608968 Ry Harris-Foulkes estimate = -869.37606340 Ry estimated scf accuracy < 0.00057494 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 39 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.23E-07, avg # of iterations = 1.9 negative rho (up, down): 0.218E-02 0.215E-02 total cpu time spent up to now is 852.25 secs total energy = -869.37611007 Ry Harris-Foulkes estimate = -869.37609076 Ry estimated scf accuracy < 0.00054734 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 40 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.02E-07, avg # of iterations = 1.8 negative rho (up, down): 0.228E-02 0.223E-02 total cpu time spent up to now is 873.24 secs total energy = -869.37610588 Ry Harris-Foulkes estimate = -869.37611616 Ry estimated scf accuracy < 0.00042186 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 41 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.10E-07, avg # of iterations = 1.3 negative rho (up, down): 0.182E-02 0.177E-02 total cpu time spent up to now is 892.34 secs total energy = -869.37607812 Ry Harris-Foulkes estimate = -869.37610873 Ry estimated scf accuracy < 0.00037824 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 42 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 2.5 negative rho (up, down): 0.183E-02 0.177E-02 total cpu time spent up to now is 915.43 secs total energy = -869.37604249 Ry Harris-Foulkes estimate = -869.37607978 Ry estimated scf accuracy < 0.00033806 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 43 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 2.8 negative rho (up, down): 0.182E-02 0.176E-02 total cpu time spent up to now is 941.49 secs total energy = -869.37604286 Ry Harris-Foulkes estimate = -869.37604382 Ry estimated scf accuracy < 0.00031929 Ry total magnetization = 14.12 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 44 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 1.0 negative rho (up, down): 0.106E-02 0.104E-02 total cpu time spent up to now is 962.16 secs total energy = -869.37604671 Ry Harris-Foulkes estimate = -869.37604325 Ry estimated scf accuracy < 0.00030608 Ry total magnetization = 14.12 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 45 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 1.1 negative rho (up, down): 0.100E-02 0.990E-03 total cpu time spent up to now is 982.29 secs total energy = -869.37604769 Ry Harris-Foulkes estimate = -869.37604911 Ry estimated scf accuracy < 0.00028100 Ry total magnetization = 14.12 Bohr mag/cell absolute magnetization = 15.62 Bohr mag/cell iteration # 46 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 1.0 negative rho (up, down): 0.100E-02 0.987E-03 total cpu time spent up to now is 1002.04 secs total energy = -869.37605175 Ry Harris-Foulkes estimate = -869.37604817 Ry estimated scf accuracy < 0.00027788 Ry total magnetization = 14.12 Bohr mag/cell absolute magnetization = 15.62 Bohr mag/cell iteration # 47 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 1.0 negative rho (up, down): 0.524E-03 0.513E-03 total cpu time spent up to now is 1024.83 secs total energy = -869.37602760 Ry Harris-Foulkes estimate = -869.37605197 Ry estimated scf accuracy < 0.00026934 Ry total magnetization = 14.12 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 48 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.9 negative rho (up, down): 0.302E-03 0.302E-03 total cpu time spent up to now is 1048.44 secs total energy = -869.37603256 Ry Harris-Foulkes estimate = -869.37603112 Ry estimated scf accuracy < 0.00023878 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 49 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 1.0 negative rho (up, down): 0.536E-04 0.553E-04 total cpu time spent up to now is 1069.88 secs total energy = -869.37601385 Ry Harris-Foulkes estimate = -869.37603488 Ry estimated scf accuracy < 0.00020432 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 50 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.4 negative rho (up, down): 0.389E-04 0.341E-04 total cpu time spent up to now is 1092.88 secs total energy = -869.37600869 Ry Harris-Foulkes estimate = -869.37601711 Ry estimated scf accuracy < 0.00016820 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 51 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.0 negative rho (up, down): 0.275E-04 0.263E-04 total cpu time spent up to now is 1117.82 secs total energy = -869.37599561 Ry Harris-Foulkes estimate = -869.37600995 Ry estimated scf accuracy < 0.00014198 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 52 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 3.3 negative rho (up, down): 0.201E-04 0.159E-04 total cpu time spent up to now is 1137.06 secs total energy = -869.37600150 Ry Harris-Foulkes estimate = -869.37600014 Ry estimated scf accuracy < 0.00010000 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 53 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.35E-08, avg # of iterations = 1.1 negative rho (up, down): 0.372E-04 0.260E-04 total cpu time spent up to now is 1155.34 secs total energy = -869.37600138 Ry Harris-Foulkes estimate = -869.37600207 Ry estimated scf accuracy < 0.00009297 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 54 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.84E-08, avg # of iterations = 1.0 negative rho (up, down): 0.207E-03 0.194E-03 total cpu time spent up to now is 1175.89 secs total energy = -869.37599537 Ry Harris-Foulkes estimate = -869.37600162 Ry estimated scf accuracy < 0.00008774 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 55 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.45E-08, avg # of iterations = 1.3 negative rho (up, down): 0.351E-03 0.341E-03 total cpu time spent up to now is 1194.74 secs total energy = -869.37598882 Ry Harris-Foulkes estimate = -869.37599577 Ry estimated scf accuracy < 0.00008103 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 56 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.96E-08, avg # of iterations = 1.0 negative rho (up, down): 0.409E-03 0.402E-03 total cpu time spent up to now is 1218.36 secs total energy = -869.37598541 Ry Harris-Foulkes estimate = -869.37598947 Ry estimated scf accuracy < 0.00007379 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 57 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.43E-08, avg # of iterations = 1.8 negative rho (up, down): 0.913E-04 0.753E-04 total cpu time spent up to now is 1240.84 secs total energy = -869.37598278 Ry Harris-Foulkes estimate = -869.37598602 Ry estimated scf accuracy < 0.00006489 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 58 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.77E-08, avg # of iterations = 2.5 negative rho (up, down): 0.440E-04 0.270E-04 total cpu time spent up to now is 1262.19 secs total energy = -869.37598101 Ry Harris-Foulkes estimate = -869.37598330 Ry estimated scf accuracy < 0.00005602 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 59 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 1.3 negative rho (up, down): 0.877E-04 0.539E-04 total cpu time spent up to now is 1284.10 secs total energy = -869.37597780 Ry Harris-Foulkes estimate = -869.37598121 Ry estimated scf accuracy < 0.00005273 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 60 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.88E-08, avg # of iterations = 1.6 negative rho (up, down): 0.125E-03 0.955E-04 total cpu time spent up to now is 1307.06 secs total energy = -869.37597691 Ry Harris-Foulkes estimate = -869.37597808 Ry estimated scf accuracy < 0.00005021 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 61 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 1.0 negative rho (up, down): 0.114E-03 0.855E-04 total cpu time spent up to now is 1323.32 secs total energy = -869.37597659 Ry Harris-Foulkes estimate = -869.37597697 Ry estimated scf accuracy < 0.00004968 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 62 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.65E-08, avg # of iterations = 1.0 negative rho (up, down): 0.882E-04 0.587E-04 total cpu time spent up to now is 1344.00 secs total energy = -869.37596960 Ry Harris-Foulkes estimate = -869.37597662 Ry estimated scf accuracy < 0.00004858 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 63 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 1.5 negative rho (up, down): 0.266E-03 0.229E-03 total cpu time spent up to now is 1366.12 secs total energy = -869.37596803 Ry Harris-Foulkes estimate = -869.37597020 Ry estimated scf accuracy < 0.00003896 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 64 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 1.6 negative rho (up, down): 0.417E-03 0.385E-03 total cpu time spent up to now is 1383.54 secs total energy = -869.37596154 Ry Harris-Foulkes estimate = -869.37596831 Ry estimated scf accuracy < 0.00003272 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 65 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 2.3 negative rho (up, down): 0.354E-03 0.323E-03 total cpu time spent up to now is 1407.98 secs total energy = -869.37596041 Ry Harris-Foulkes estimate = -869.37596229 Ry estimated scf accuracy < 0.00002295 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 66 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 1.3 negative rho (up, down): 0.238E-03 0.205E-03 total cpu time spent up to now is 1425.22 secs total energy = -869.37596063 Ry Harris-Foulkes estimate = -869.37596065 Ry estimated scf accuracy < 0.00001917 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 67 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 1.6 negative rho (up, down): 0.264E-03 0.229E-03 total cpu time spent up to now is 1448.76 secs total energy = -869.37596076 Ry Harris-Foulkes estimate = -869.37596089 Ry estimated scf accuracy < 0.00001462 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 68 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 1.6 negative rho (up, down): 0.240E-03 0.202E-03 total cpu time spent up to now is 1468.38 secs total energy = -869.37596074 Ry Harris-Foulkes estimate = -869.37596088 Ry estimated scf accuracy < 0.00001279 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 69 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.40E-09, avg # of iterations = 1.0 negative rho (up, down): 0.203E-03 0.162E-03 total cpu time spent up to now is 1488.70 secs total energy = -869.37596030 Ry Harris-Foulkes estimate = -869.37596080 Ry estimated scf accuracy < 0.00001158 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 70 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.52E-09, avg # of iterations = 1.5 negative rho (up, down): 0.152E-03 0.108E-03 total cpu time spent up to now is 1508.58 secs total energy = -869.37596032 Ry Harris-Foulkes estimate = -869.37596045 Ry estimated scf accuracy < 0.00001028 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 71 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.56E-09, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.590E-04 total cpu time spent up to now is 1526.48 secs total energy = -869.37596015 Ry Harris-Foulkes estimate = -869.37596034 Ry estimated scf accuracy < 0.00001006 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 72 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.39E-09, avg # of iterations = 1.0 negative rho (up, down): 0.948E-04 0.475E-04 total cpu time spent up to now is 1546.34 secs total energy = -869.37595982 Ry Harris-Foulkes estimate = -869.37596018 Ry estimated scf accuracy < 0.00000946 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 73 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.96E-09, avg # of iterations = 1.0 negative rho (up, down): 0.934E-04 0.459E-04 total cpu time spent up to now is 1563.65 secs total energy = -869.37595990 Ry Harris-Foulkes estimate = -869.37595991 Ry estimated scf accuracy < 0.00000883 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 74 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.49E-09, avg # of iterations = 1.0 negative rho (up, down): 0.959E-04 0.487E-04 total cpu time spent up to now is 1586.11 secs total energy = -869.37595990 Ry Harris-Foulkes estimate = -869.37595991 Ry estimated scf accuracy < 0.00000881 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 75 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.48E-09, avg # of iterations = 1.0 negative rho (up, down): 0.101E-03 0.537E-04 total cpu time spent up to now is 1603.40 secs total energy = -869.37595989 Ry Harris-Foulkes estimate = -869.37595990 Ry estimated scf accuracy < 0.00000880 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 76 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.47E-09, avg # of iterations = 1.0 negative rho (up, down): 0.140E-03 0.980E-04 total cpu time spent up to now is 1621.69 secs total energy = -869.37595974 Ry Harris-Foulkes estimate = -869.37595989 Ry estimated scf accuracy < 0.00000870 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 77 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.40E-09, avg # of iterations = 1.0 negative rho (up, down): 0.167E-03 0.125E-03 total cpu time spent up to now is 1643.35 secs total energy = -869.37595952 Ry Harris-Foulkes estimate = -869.37595975 Ry estimated scf accuracy < 0.00000851 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 78 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 1.0 negative rho (up, down): 0.175E-03 0.121E-03 total cpu time spent up to now is 1666.19 secs total energy = -869.37595947 Ry Harris-Foulkes estimate = -869.37595954 Ry estimated scf accuracy < 0.00000839 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 79 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.17E-09, avg # of iterations = 1.1 negative rho (up, down): 0.190E-03 0.136E-03 total cpu time spent up to now is 1687.92 secs total energy = -869.37595944 Ry Harris-Foulkes estimate = -869.37595949 Ry estimated scf accuracy < 0.00000806 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 80 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.92E-09, avg # of iterations = 1.0 negative rho (up, down): 0.187E-03 0.134E-03 total cpu time spent up to now is 1704.59 secs total energy = -869.37595939 Ry Harris-Foulkes estimate = -869.37595944 Ry estimated scf accuracy < 0.00000801 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 81 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.89E-09, avg # of iterations = 1.0 negative rho (up, down): 0.187E-03 0.131E-03 total cpu time spent up to now is 1724.73 secs total energy = -869.37595941 Ry Harris-Foulkes estimate = -869.37595939 Ry estimated scf accuracy < 0.00000799 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 82 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.88E-09, avg # of iterations = 1.0 negative rho (up, down): 0.182E-03 0.123E-03 total cpu time spent up to now is 1746.46 secs total energy = -869.37595935 Ry Harris-Foulkes estimate = -869.37595941 Ry estimated scf accuracy < 0.00000793 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 83 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.83E-09, avg # of iterations = 1.0 negative rho (up, down): 0.228E-03 0.179E-03 total cpu time spent up to now is 1770.17 secs total energy = -869.37595902 Ry Harris-Foulkes estimate = -869.37595936 Ry estimated scf accuracy < 0.00000768 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 84 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 1.0 negative rho (up, down): 0.217E-03 0.171E-03 total cpu time spent up to now is 1791.13 secs total energy = -869.37595904 Ry Harris-Foulkes estimate = -869.37595906 Ry estimated scf accuracy < 0.00000761 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 85 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.59E-09, avg # of iterations = 1.0 negative rho (up, down): 0.203E-03 0.155E-03 total cpu time spent up to now is 1815.64 secs total energy = -869.37595908 Ry Harris-Foulkes estimate = -869.37595904 Ry estimated scf accuracy < 0.00000758 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 86 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 1.0 negative rho (up, down): 0.205E-03 0.157E-03 total cpu time spent up to now is 1835.21 secs total energy = -869.37595911 Ry Harris-Foulkes estimate = -869.37595908 Ry estimated scf accuracy < 0.00000747 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 87 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.49E-09, avg # of iterations = 1.0 negative rho (up, down): 0.302E-03 0.272E-03 total cpu time spent up to now is 1851.58 secs total energy = -869.37595851 Ry Harris-Foulkes estimate = -869.37595911 Ry estimated scf accuracy < 0.00000752 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 88 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.49E-09, avg # of iterations = 1.0 negative rho (up, down): 0.333E-03 0.306E-03 total cpu time spent up to now is 1876.60 secs total energy = -869.37595838 Ry Harris-Foulkes estimate = -869.37595857 Ry estimated scf accuracy < 0.00000685 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 89 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.03E-09, avg # of iterations = 1.0 negative rho (up, down): 0.359E-03 0.334E-03 total cpu time spent up to now is 1892.77 secs total energy = -869.37595814 Ry Harris-Foulkes estimate = -869.37595839 Ry estimated scf accuracy < 0.00000669 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 90 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.92E-09, avg # of iterations = 1.0 negative rho (up, down): 0.366E-03 0.341E-03 total cpu time spent up to now is 1914.30 secs total energy = -869.37595818 Ry Harris-Foulkes estimate = -869.37595815 Ry estimated scf accuracy < 0.00000663 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 91 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.88E-09, avg # of iterations = 1.0 negative rho (up, down): 0.372E-03 0.347E-03 total cpu time spent up to now is 1935.78 secs total energy = -869.37595828 Ry Harris-Foulkes estimate = -869.37595818 Ry estimated scf accuracy < 0.00000660 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 92 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.85E-09, avg # of iterations = 1.0 negative rho (up, down): 0.375E-03 0.354E-03 total cpu time spent up to now is 1956.94 secs total energy = -869.37595803 Ry Harris-Foulkes estimate = -869.37595828 Ry estimated scf accuracy < 0.00000642 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 93 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.72E-09, avg # of iterations = 1.0 negative rho (up, down): 0.350E-03 0.329E-03 total cpu time spent up to now is 1977.24 secs total energy = -869.37595740 Ry Harris-Foulkes estimate = -869.37595808 Ry estimated scf accuracy < 0.00000545 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 94 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 1.8 negative rho (up, down): 0.322E-03 0.301E-03 total cpu time spent up to now is 2000.75 secs total energy = -869.37595749 Ry Harris-Foulkes estimate = -869.37595753 Ry estimated scf accuracy < 0.00000414 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 95 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 1.0 negative rho (up, down): 0.233E-03 0.208E-03 total cpu time spent up to now is 2016.86 secs total energy = -869.37595739 Ry Harris-Foulkes estimate = -869.37595751 Ry estimated scf accuracy < 0.00000401 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 96 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.95E-09, avg # of iterations = 1.3 negative rho (up, down): 0.197E-03 0.171E-03 total cpu time spent up to now is 2038.31 secs total energy = -869.37595744 Ry Harris-Foulkes estimate = -869.37595745 Ry estimated scf accuracy < 0.00000352 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 97 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.59E-09, avg # of iterations = 1.0 negative rho (up, down): 0.156E-03 0.129E-03 total cpu time spent up to now is 2056.55 secs total energy = -869.37595747 Ry Harris-Foulkes estimate = -869.37595745 Ry estimated scf accuracy < 0.00000337 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 98 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 1.1 negative rho (up, down): 0.177E-03 0.152E-03 total cpu time spent up to now is 2073.21 secs total energy = -869.37595716 Ry Harris-Foulkes estimate = -869.37595749 Ry estimated scf accuracy < 0.00000313 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 99 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 2.0 negative rho (up, down): 0.167E-03 0.137E-03 total cpu time spent up to now is 2094.51 secs total energy = -869.37595698 Ry Harris-Foulkes estimate = -869.37595723 Ry estimated scf accuracy < 0.00000279 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration #100 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 1.1 negative rho (up, down): 0.146E-03 0.101E-03 total cpu time spent up to now is 2115.77 secs total energy = -869.37595636 Ry Harris-Foulkes estimate = -869.37595699 Ry estimated scf accuracy < 0.00000241 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file bcc.co.mgo.save init_run : 13.47s CPU 14.06s WALL ( 1 calls) electrons : 1989.15s CPU 2101.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.80s WALL ( 1 calls) potinit : 5.02s CPU 5.47s WALL ( 1 calls) Called by electrons: c_bands : 160.29s CPU 161.55s WALL ( 100 calls) sum_band : 760.24s CPU 761.87s WALL ( 100 calls) v_of_rho : 28.11s CPU 28.33s WALL ( 101 calls) newd : 608.52s CPU 608.45s WALL ( 101 calls) mix_rho : 79.28s CPU 79.36s WALL ( 100 calls) Called by c_bands: init_us_2 : 1.12s CPU 1.31s WALL ( 201 calls) cegterg : 134.17s CPU 135.46s WALL ( 100 calls) Called by *egterg: h_psi : 92.01s CPU 92.51s WALL ( 340 calls) s_psi : 10.49s CPU 10.49s WALL ( 340 calls) g_psi : 0.37s CPU 0.34s WALL ( 239 calls) cdiaghg : 12.96s CPU 12.95s WALL ( 339 calls) Called by h_psi: add_vuspsi : 10.65s CPU 11.16s WALL ( 340 calls) General routines calbec : 14.62s CPU 14.71s WALL ( 440 calls) fft : 27.42s CPU 27.96s WALL ( 3125 calls) ffts : 50.77s CPU 51.12s WALL ( 16420 calls) fftw : 82.31s CPU 82.09s WALL ( 41694 calls) interpolate : 4.30s CPU 4.61s WALL ( 402 calls) davcio : 0.12s CPU 0.39s WALL ( 100 calls) Parallel routines fft_scatter : 35.51s CPU 34.20s WALL ( 61239 calls) PWSCF : 33m35.78s CPU 35m28.68s WALL This run was terminated on: 13:28:14 20Mar2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Program PWSCF v.4.3.1 starts on 20Mar2012 at 13:28:37 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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 240 processors K-points division: npool = 20 R & G space division: proc/pool = 12 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 Waiting for input... file Co.pbe-nd-rrkjus.UPF: wavefunction(s) 4S 3D renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Atomic positions and unit cell read from directory: /tmp/work/elbuesta/Temporary/bcc.co.mgo.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: parallel, distributed-memory algorithm (size of sub-group: 2* 2 procs) Stick Mesh ---------- nst = 673, nstw = 109, nsts = 341 n.st n.stw n.sts n.g n.gw n.gs min 56 9 28 21882 1393 7726 max 57 10 29 21975 1447 7807 673 109 341 262809 16955 93187 bravais-lattice index = 6 lattice parameter (alat) = 5.3200 a.u. unit-cell volume = 2939.1024 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 304.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.1000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 5.320000 celldm(2)= 0.000000 celldm(3)= 19.520000 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 19.520000 ) 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 0.051230 ) PseudoPot. # 1 for Co read from file Co.pbe-nd-rrkjus.UPF MD5 check sum: 3e47a84addf5e975e0edeaeee2a73f59 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 961 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file Mg.pbe-n-vbc.UPF MD5 check sum: d59b654922ba03b77db90552c4881646 Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 3 for O read from file O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 9.00 58.93000 Co( 1.00) Mg 2.00 24.31000 Mg( 1.00) O 6.00 15.99000 O ( 1.00) Starting magnetic structure atomic species magnetization Co 0.700 Mg 0.000 O 0.000 8 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (alat units) 1 Co tau( 1) = ( 0.0000000 0.0000000 5.0000000 ) 2 Co tau( 2) = ( 0.5000000 0.5000000 5.5000000 ) 3 Co tau( 3) = ( 0.0000000 0.0000000 6.0000000 ) 4 Co tau( 4) = ( 0.5000000 0.5000000 6.5000000 ) 5 Co tau( 5) = ( 0.0000000 0.0000000 7.0000000 ) 6 Co tau( 6) = ( 0.5000000 0.5000000 7.5000000 ) 7 Co tau( 7) = ( 0.0000000 0.0000000 8.0000000 ) 8 Co tau( 8) = ( 0.5000000 0.5000000 8.5000000 ) 9 O tau( 9) = ( 0.5000000 0.5000000 9.2700000 ) 10 Mg tau( 10) = ( 0.0000000 0.0000000 9.2700000 ) 11 O tau( 11) = ( 0.0000000 0.0000000 10.0200000 ) 12 Mg tau( 12) = ( 0.5000000 0.5000000 10.0200000 ) 13 O tau( 13) = ( 0.5000000 0.5000000 10.7700000 ) 14 Mg tau( 14) = ( 0.0000000 0.0000000 10.7700000 ) 15 O tau( 15) = ( 0.0000000 0.0000000 11.5200000 ) 16 Mg tau( 16) = ( 0.5000000 0.5000000 11.5200000 ) 17 O tau( 17) = ( 0.5000000 0.5000000 12.2700000 ) 18 Mg tau( 18) = ( 0.0000000 0.0000000 12.2700000 ) 19 O tau( 19) = ( 0.0000000 0.0000000 13.0200000 ) 20 Mg tau( 20) = ( 0.5000000 0.5000000 13.0200000 ) 21 O tau( 21) = ( 0.5000000 0.5000000 13.7700000 ) 22 Mg tau( 22) = ( 0.0000000 0.0000000 13.7700000 ) 23 O tau( 23) = ( 0.0000000 0.0000000 14.5200000 ) 24 Mg tau( 24) = ( 0.5000000 0.5000000 14.5200000 ) number of k points= 20 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.1111111 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 4) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0555556 k( 5) = ( 0.1666667 0.1666667 0.0000000), wk = 0.1111111 k( 6) = ( 0.1666667 0.3333333 0.0000000), wk = 0.2222222 k( 7) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1111111 k( 9) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.1111111 k( 10) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0277778 k( 11) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.1666667 0.0000000), wk = 0.1111111 k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 0.0000000), wk = 0.1111111 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.2222222 k( 17) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.1111111 k( 18) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.1111111 k( 20) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0277778 G cutoff = 217.9401 ( 262809 G-vectors) FFT grid: ( 30, 30,600) G cutoff = 108.9700 ( 93187 G-vectors) smooth grid: ( 24, 24,432) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 1126, 82) NL pseudopotentials 4.12 Mb ( 1126, 240) Each V/rho on FFT grid 1.37 Mb ( 45000, 2) Each G-vector array 0.17 Mb ( 21902) G-vector shells 0.08 Mb ( 10266) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.64 Mb ( 1126, 328) Each subspace H/S matrix 1.64 Mb ( 328, 328) Each matrix 0.30 Mb ( 240, 82) Arrays for rho mixing 5.49 Mb ( 45000, 8) Application 330814 resources: utime ~508589s, stime ~1297s Check: negative/imaginary core charge= -0.000010 0.000000 The initial density is read from file : /tmp/work/elbuesta/Temporary/bcc.co.mgo.save/charge-density.dat negative rho (up, down): 0.146E-03 0.101E-03 Starting wfc from file total cpu time spent up to now is 18.81 secs per-process dynamical memory: 30.8 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.7 negative rho (up, down): 0.138E-03 0.927E-04 total cpu time spent up to now is 44.39 secs total energy = -869.37595652 Ry Harris-Foulkes estimate = -869.37595649 Ry estimated scf accuracy < 0.00000143 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 2 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 0.103E-03 0.504E-04 total cpu time spent up to now is 61.72 secs total energy = -869.37595664 Ry Harris-Foulkes estimate = -869.37595652 Ry estimated scf accuracy < 0.00000135 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 3 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.96E-10, avg # of iterations = 1.1 negative rho (up, down): 0.948E-04 0.412E-04 total cpu time spent up to now is 85.98 secs total energy = -869.37595667 Ry Harris-Foulkes estimate = -869.37595666 Ry estimated scf accuracy < 0.00000107 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell iteration # 4 ecut= 38.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.84E-10, avg # of iterations = 1.0 negative rho (up, down): 0.126E-03 0.638E-04 total cpu time spent up to now is 101.30 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 11747 PWs) bands (ev): -16.5374 -16.3150 -16.0681 -15.7695 -15.4467 -15.1426 -14.8879 -14.6292 -4.4432 -3.7415 -3.4221 -3.1084 -2.7047 -2.3191 -1.8791 -1.2942 -0.9456 -0.8836 -0.8604 -0.6220 -0.5251 -0.4139 -0.1425 -0.1029 -0.0790 -0.0790 -0.0108 0.1077 0.1077 0.2885 0.2885 0.4913 0.4954 0.4954 0.6152 0.7198 0.7198 0.9380 0.9380 1.1361 1.1361 1.1363 1.2415 1.3107 1.3107 1.3579 1.3579 1.3753 1.3870 1.3870 1.5182 1.5182 1.5685 1.7577 1.8061 1.8061 1.8638 2.1292 2.1863 2.2162 2.2162 2.2799 2.3167 2.3823 2.5710 2.6432 2.6432 2.7481 2.9957 3.0288 3.0791 3.0791 3.2646 3.3599 3.3599 3.4093 3.8987 5.0702 5.2227 6.1343 6.6212 6.6690 k = 0.0000 0.1667 0.0000 ( 11643 PWs) bands (ev): -16.3014 -16.0882 -15.8591 -15.5869 -15.2976 -15.0301 -14.8043 -14.5544 -3.8861 -3.3013 -3.0973 -2.8887 -2.6095 -2.2434 -1.8994 -1.5914 -1.1664 -0.9309 -0.8082 -0.7346 -0.6896 -0.6319 -0.5165 -0.4617 -0.3546 -0.2842 -0.1234 -0.0110 0.0213 0.0863 0.1236 0.1982 0.2181 0.3624 0.3858 0.5445 0.6974 0.7314 0.7396 0.9287 1.0036 1.0291 1.0335 1.1078 1.1208 1.1990 1.2460 1.2755 1.2934 1.3125 1.3216 1.5663 1.6199 1.7924 1.9300 2.0239 2.0356 2.0762 2.0866 2.1480 2.2483 2.3152 2.3746 2.4743 2.4813 2.5203 2.5773 2.7933 2.8722 2.9488 3.0137 3.0502 3.1951 3.2991 3.4472 3.4612 4.1916 5.5984 5.7340 6.6707 7.1731 7.3005 k = 0.0000 0.3333 0.0000 ( 11612 PWs) bands (ev): -15.7077 -15.5277 -15.3596 -15.1800 -15.0054 -14.8530 -14.6973 -14.4470 -3.2860 -3.2707 -2.9660 -2.9456 -2.5523 -2.5406 -2.3601 -2.0945 -2.0176 -1.7787 -1.6724 -1.3649 -1.1490 -0.8423 -0.6899 -0.5272 -0.3862 -0.1803 -0.0840 0.1081 0.1613 0.2602 0.2738 0.3941 0.4162 0.4536 0.5309 0.6132 0.6406 0.6527 0.6563 0.7629 0.8058 0.8782 0.9083 0.9685 0.9766 1.0147 1.2192 1.2717 1.2994 1.4158 1.4537 1.5356 1.7313 1.9152 1.9321 2.0116 2.0513 2.0832 2.1668 2.1970 2.2682 2.3032 2.3965 2.4097 2.4315 2.5137 2.6562 2.6772 2.7069 2.9779 3.0700 3.2860 3.3270 3.3987 3.5507 3.5876 4.8676 6.4313 6.6628 6.9295 7.0765 8.4429 k = 0.0000-0.5000 0.0000 ( 11542 PWs) bands (ev): -15.1293 -15.1135 -15.0575 -14.9943 -14.9276 -14.8563 -14.7781 -14.4349 -3.7863 -3.7802 -3.4737 -3.4657 -3.1263 -3.0804 -2.8026 -2.5870 -1.3017 -0.9967 -0.9932 -0.8355 -0.8251 -0.7801 -0.7236 -0.6953 -0.5651 -0.2909 -0.0338 0.1464 0.1891 0.2826 0.4314 0.4410 0.4563 0.5325 0.5603 0.6107 0.6283 0.6943 0.7458 0.7550 0.7608 0.7737 0.8150 0.8311 0.9100 0.9581 1.0815 1.1424 1.2257 1.2563 1.6027 1.8388 1.8408 1.8448 1.8835 1.8877 2.0894 2.1357 2.2402 2.3065 2.3372 2.4028 2.4817 2.6163 2.6240 2.6557 3.0221 3.0714 3.3938 3.4200 3.6181 3.6287 3.6805 3.6907 3.9413 3.9871 4.2312 4.3050 4.4403 4.8183 7.6496 8.4142 k = 0.1667 0.1667 0.0000 ( 11575 PWs) bands (ev): -16.0808 -15.8765 -15.6644 -15.4176 -15.1594 -14.9250 -14.7227 -14.4775 -3.3578 -2.9545 -2.7865 -2.6209 -2.4373 -2.1738 -1.8140 -1.4834 -1.2427 -1.1079 -0.9273 -0.8917 -0.6571 -0.6191 -0.5777 -0.4567 -0.4489 -0.3884 -0.3724 -0.2486 -0.1989 -0.1886 -0.0573 -0.0381 0.1598 0.2387 0.2532 0.2805 0.3233 0.5249 0.5270 0.6222 0.7819 0.7898 0.8548 0.9426 0.9667 0.9823 1.0056 1.0394 1.1125 1.1653 1.1791 1.3533 1.5640 1.9027 1.9297 1.9909 2.0269 2.1619 2.1751 2.1928 2.2690 2.3277 2.3807 2.4285 2.5004 2.5248 2.6636 2.7322 2.9205 2.9660 2.9790 3.1310 3.1571 3.1788 3.4138 3.6191 4.7735 6.0972 6.3513 7.1985 7.7042 7.9308 k = 0.1667 0.3333 0.0000 ( 11628 PWs) bands (ev): -15.5318 -15.3596 -15.2045 -15.0442 -14.8919 -14.7565 -14.6086 -14.3532 -3.0147 -3.0021 -2.7294 -2.7170 -2.4113 -2.3605 -2.0758 -1.9817 -1.8538 -1.7288 -1.4551 -1.2628 -1.0106 -0.7438 -0.6530 -0.4520 -0.3698 -0.2758 -0.2055 -0.1782 -0.1267 -0.0225 0.0089 0.0979 0.2097 0.3028 0.3085 0.3639 0.3810 0.4128 0.5260 0.5279 0.5303 0.5380 0.6529 0.7235 0.7796 0.8882 0.8949 0.9257 0.9927 1.0749 1.0941 1.3983 1.5122 1.5821 1.9509 2.0052 2.1042 2.1760 2.2582 2.2794 2.3365 2.3737 2.3881 2.4625 2.5092 2.5635 2.5830 2.6842 2.8187 2.9317 3.0762 3.2034 3.2110 3.3145 3.7486 4.6301 5.9179 7.2073 7.4059 7.4125 7.8346 9.0511 k = 0.1667-0.5000 0.0000 ( 11630 PWs) bands (ev): -15.0119 -14.9990 -14.9411 -14.8772 -14.8105 -14.7394 -14.6613 -14.3194 -3.4985 -3.4944 -3.2284 -3.2257 -2.9716 -2.9271 -2.7350 -2.4801 -1.2048 -0.6782 -0.6463 -0.6433 -0.6229 -0.6110 -0.5676 -0.4088 -0.3950 -0.3576 -0.3480 -0.2008 -0.1939 -0.0571 0.0408 0.1372 0.1617 0.1968 0.2390 0.2825 0.2990 0.3383 0.3916 0.4045 0.4290 0.5236 0.5437 0.7231 0.8150 0.8367 0.8676 0.8683 1.1541 1.1759 1.4039 1.5434 1.7274 1.8136 2.0098 2.0615 2.1506 2.1548 2.3076 2.3394 2.3405 2.4025 2.4192 2.4206 2.6452 2.7407 2.7874 2.8312 2.8560 2.9534 2.9556 3.0631 4.0275 4.0671 4.6155 4.7016 5.3493 5.4952 6.0517 6.2693 8.2368 8.8390 k = 0.3333 0.3333 0.0000 ( 11630 PWs) bands (ev): -15.1123 -14.9682 -14.8549 -14.7580 -14.6712 -14.5733 -14.4488 -14.1650 -2.6608 -2.6351 -2.5858 -2.4774 -2.3883 -2.3783 -2.2281 -2.0936 -2.0083 -1.7217 -1.7072 -1.4327 -1.2988 -1.1478 -0.8693 -0.7934 -0.5841 -0.4874 -0.4085 -0.3873 -0.1662 -0.1451 0.0235 0.0845 0.1019 0.1323 0.1789 0.2733 0.3395 0.3643 0.4148 0.4268 0.4439 0.5320 0.5455 0.5660 0.6950 0.7247 0.7654 0.8463 0.8566 0.9015 0.9359 1.1326 1.2427 1.3607 2.0918 2.2136 2.2878 2.3234 2.3453 2.3997 2.4028 2.4337 2.4516 2.4925 2.5000 2.5435 2.6071 2.6310 2.7952 2.8352 3.1329 3.1615 3.4930 3.9995 5.0514 6.2712 7.3524 7.7070 8.4159 8.6800 9.2834 9.8677 k = 0.3333-0.5000 0.0000 ( 11656 PWs) bands (ev): -14.7610 -14.7555 -14.6919 -14.6268 -14.5602 -14.4894 -14.4116 -14.0728 -3.0450 -3.0053 -2.8909 -2.8386 -2.7695 -2.7381 -2.6275 -2.2694 -1.6071 -1.4337 -1.3533 -1.1682 -1.1031 -0.9072 -0.8380 -0.7670 -0.6631 -0.5912 -0.5000 -0.3148 -0.3036 -0.2252 -0.1478 -0.1118 -0.0434 0.0338 0.0982 0.1035 0.1181 0.1757 0.2247 0.4531 0.4625 0.5224 0.5269 0.6036 0.6405 0.6571 0.9176 0.9297 1.1604 1.2148 1.2566 1.3070 1.5553 1.5844 2.1206 2.2471 2.3403 2.3871 2.4129 2.4440 2.4598 2.4726 2.4905 2.5199 2.5532 2.5670 2.6196 2.8222 2.8496 2.9703 3.2621 3.2841 4.7045 4.7404 5.7732 5.8507 7.0188 7.1827 8.2489 8.5624 9.9022 9.9041 k =-0.5000-0.5000 0.0000 ( 11712 PWs) bands (ev): -14.6263 -14.6253 -14.5578 -14.4923 -14.4257 -14.3550 -14.2775 -13.9405 -3.2465 -3.2465 -2.9902 -2.9902 -2.6766 -2.6766 -2.2768 -2.2768 -1.8178 -1.8178 -1.3463 -1.3463 -1.0556 -0.9224 -0.9224 -0.9136 -0.7583 -0.5734 -0.5734 -0.4938 -0.4524 -0.4271 -0.3200 -0.2748 -0.2399 -0.1482 -0.0705 0.1203 0.2335 0.3146 0.3146 0.3382 0.3382 0.4254 0.4254 0.6633 0.6633 0.6844 0.7281 0.8583 1.0810 1.0810 1.6342 1.6342 2.2656 2.4162 2.4174 2.4174 2.4241 2.4471 2.4543 2.4652 2.4774 2.4838 2.4870 2.4931 2.4979 2.5067 2.5349 2.8586 3.1461 3.1900 3.3117 3.3117 5.1723 5.1723 6.6542 6.6542 8.4105 8.4105 10.2614 10.2899 10.2899 11.0990 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 11747 PWs) bands (ev): -16.5336 -16.3109 -16.0624 -15.7624 -15.4394 -15.1374 -14.8865 -14.6292 -4.4536 -3.7482 -3.4179 -3.0991 -2.7024 -2.3002 -1.8498 -1.2515 -0.7551 -0.2742 -0.0724 -0.0724 0.1148 0.1148 0.2981 0.2981 0.3220 0.5081 0.5081 0.6050 0.7330 0.7330 0.7848 0.8299 0.9463 0.9463 1.0483 1.1378 1.1378 1.1432 1.2002 1.2137 1.3580 1.3580 1.7687 2.4939 2.9883 2.9883 3.0250 3.0250 3.0726 3.1571 3.1571 3.2258 3.3423 3.4370 3.4370 3.7313 3.8515 3.8515 3.8523 4.1788 4.3223 4.3507 4.3507 4.3688 4.6295 4.7014 4.8626 4.8626 4.8709 5.0299 5.0680 5.0710 5.2430 5.2430 5.3192 5.3260 5.3962 5.6645 6.1351 6.1558 6.6368 7.0055 k = 0.0000 0.1667 0.0000 ( 11643 PWs) bands (ev): -16.2973 -16.0839 -15.8532 -15.5795 -15.2900 -15.0250 -14.8032 -14.5544 -3.8928 -3.2891 -3.0973 -2.8782 -2.5949 -2.2356 -1.8605 -1.5409 -1.1360 -0.8947 -0.7227 -0.5842 -0.3224 -0.3112 -0.0190 0.0291 0.1299 0.2064 0.3731 0.3737 0.5583 0.6635 0.7535 0.7780 0.9371 0.9842 1.0071 1.0326 1.1088 1.1988 1.2852 1.3216 1.3356 1.4155 1.8630 2.4035 2.6340 2.6486 2.7594 2.8760 2.8778 2.9470 2.9492 3.2932 3.3211 3.5997 3.6239 3.7786 3.7912 3.9616 4.0397 4.2325 4.2980 4.3016 4.3798 4.5417 4.5820 4.7106 4.7618 4.8311 4.8729 4.8855 4.9764 5.1536 5.1832 5.2748 5.4002 5.4326 5.5992 5.7867 6.6000 6.6724 7.1769 7.5445 k = 0.0000 0.3333 0.0000 ( 11612 PWs) bands (ev): -15.7022 -15.5223 -15.3527 -15.1713 -14.9974 -14.8501 -14.6971 -14.4470 -3.2820 -3.2637 -2.9589 -2.9384 -2.5474 -2.5245 -2.3099 -2.0880 -1.9921 -1.7125 -1.6021 -1.2896 -0.8013 -0.5618 -0.1244 0.1521 0.2882 0.3011 0.4324 0.4478 0.5512 0.6536 0.6637 0.6872 0.7728 0.8063 0.8834 0.9423 1.0147 1.2008 1.2192 1.3382 1.7692 2.0393 2.1762 2.1799 2.5171 2.5344 2.5759 2.8759 2.8909 2.9491 3.1223 3.1503 3.2740 3.4769 3.5238 3.6483 3.7074 3.9875 4.0450 4.1078 4.2139 4.3523 4.3794 4.4667 4.5161 4.5437 4.8431 4.9398 4.9657 5.0494 5.1188 5.2302 5.2919 5.3251 5.5221 5.5270 5.9733 6.9302 7.1343 7.6762 7.9025 8.2254 k = 0.0000-0.5000 0.0000 ( 11542 PWs) bands (ev): -15.1271 -15.0835 -15.0507 -14.9943 -14.9276 -14.8563 -14.7781 -14.4349 -3.7853 -3.7738 -3.4723 -3.4584 -3.1241 -3.0743 -2.8018 -2.5861 -1.1507 -0.7747 -0.5370 -0.2942 -0.2788 -0.2712 -0.0216 -0.0083 0.0267 0.1051 0.1230 0.1930 0.4356 0.5622 0.5698 0.6113 0.6285 0.6943 0.7608 0.8311 0.9099 1.0222 1.1424 1.2051 1.9874 1.9938 2.3548 2.3678 2.5269 2.5689 2.8135 2.8172 2.8826 2.8986 3.1204 3.3194 3.5257 3.5581 3.5717 3.5882 3.8666 3.9761 4.1840 4.3801 4.3884 4.4022 4.4240 4.4325 4.6289 4.6309 4.9383 4.9409 5.1889 5.3529 5.3616 5.3842 5.5753 5.5757 5.5827 5.6523 5.6758 5.6882 5.7983 5.8598 8.3045 8.4147 k = 0.1667 0.1667 0.0000 ( 11575 PWs) bands (ev): -16.0763 -15.8719 -15.6582 -15.4098 -15.1516 -14.9202 -14.7219 -14.4775 -3.3550 -2.9315 -2.7786 -2.6187 -2.4219 -2.1562 -1.8056 -1.4405 -1.1669 -1.1039 -0.8871 -0.8832 -0.6501 -0.5975 -0.4333 -0.3626 -0.2266 -0.1086 -0.0460 0.0560 0.2623 0.3203 0.5281 0.6338 0.7821 0.8569 0.9700 1.0079 1.1791 1.1992 1.2154 1.4666 1.6009 1.6520 1.8109 2.1588 2.3910 2.5192 2.5278 2.5459 2.6520 2.7015 2.7575 2.9415 3.2329 3.6091 3.6613 3.6973 3.7229 4.1081 4.1764 4.2699 4.3072 4.5666 4.5897 4.6112 4.6419 4.7231 4.7985 4.8470 4.9283 4.9700 4.9805 5.0665 5.0981 5.1774 5.3128 5.4432 6.0980 6.1376 7.1909 7.2003 7.7071 8.0840 k = 0.1667 0.3333 0.0000 ( 11628 PWs) bands (ev): -15.5258 -15.3537 -15.1972 -15.0351 -14.8841 -14.7543 -14.6085 -14.3532 -3.0068 -2.9967 -2.7207 -2.7108 -2.4081 -2.3451 -2.0697 -1.9106 -1.8196 -1.7063 -1.4043 -1.1329 -0.9556 -0.6554 -0.3705 -0.2783 -0.1782 -0.1128 0.0517 0.1045 0.2758 0.3105 0.3929 0.5240 0.5297 0.5458 0.6533 0.8884 1.0248 1.1744 1.4504 1.5926 1.8127 1.9473 2.0304 2.0439 2.2831 2.3092 2.4021 2.4300 2.4748 2.6163 2.6507 2.7822 2.9161 3.1080 3.7292 3.7552 3.8281 3.9267 4.2867 4.3115 4.5053 4.5214 4.5703 4.6372 4.6448 4.8324 4.9255 4.9785 5.0429 5.0717 5.1041 5.1512 5.1916 5.2776 5.4315 6.0508 6.9587 7.4132 8.0627 8.2473 8.6810 8.7492 k = 0.1667-0.5000 0.0000 ( 11630 PWs) bands (ev): -15.0097 -14.9670 -14.9357 -14.8772 -14.8105 -14.7394 -14.6613 -14.3194 -3.4928 -3.4912 -3.2232 -3.2216 -2.9678 -2.9233 -2.7344 -2.4799 -1.0153 -0.6719 -0.5713 -0.3604 -0.3221 -0.1934 -0.1880 -0.0571 -0.0066 0.0038 0.0942 0.1637 0.1969 0.2522 0.2825 0.3389 0.3509 0.3773 0.4296 0.4995 0.5123 0.7231 1.2472 1.3991 1.8812 1.8865 2.1397 2.1411 2.3135 2.3754 2.4323 2.4405 2.6667 2.6880 2.7262 2.7895 3.2512 3.4222 3.6795 3.7197 3.8803 4.0530 4.1683 4.1691 4.4451 4.4542 4.6713 4.6744 4.8529 4.8802 4.9777 5.0094 5.0557 5.0587 5.0766 5.3588 5.7429 5.7933 6.1101 6.1731 6.6024 6.6887 7.0480 7.1282 8.8395 8.9055 k = 0.3333 0.3333 0.0000 ( 11630 PWs) bands (ev): -15.1044 -14.9602 -14.8452 -14.7475 -14.6673 -14.5730 -14.4488 -14.1650 -2.6453 -2.6329 -2.5831 -2.4741 -2.3856 -2.3764 -2.2258 -2.0895 -2.0023 -1.7158 -1.6782 -1.3467 -1.2914 -0.8622 -0.7797 -0.7156 -0.4837 -0.4015 -0.1659 -0.1079 0.0257 0.0973 0.1808 0.2734 0.3643 0.7654 0.8200 0.9300 1.2847 1.3618 1.5329 1.7389 1.8328 1.8543 1.9860 1.9914 2.0129 2.0287 2.1540 2.2842 2.2893 2.3470 2.3883 2.3910 2.5954 2.6701 3.9669 4.0030 4.1241 4.1353 4.3550 4.6227 4.6955 4.8040 4.8560 4.8670 4.8916 4.9270 4.9476 4.9611 4.9866 5.0049 5.1691 5.2771 5.4257 5.5514 6.4056 7.3811 8.1102 8.5528 8.6806 9.0778 9.9043 10.2941 k = 0.3333-0.5000 0.0000 ( 11656 PWs) bands (ev): -14.7588 -14.7195 -14.6890 -14.6268 -14.5602 -14.4894 -14.4116 -14.0728 -3.0377 -3.0037 -2.8889 -2.8360 -2.7604 -2.7379 -2.6274 -2.2694 -1.5866 -1.4312 -1.3152 -1.1654 -1.0116 -0.9036 -0.6736 -0.5875 -0.4315 -0.2993 -0.1894 -0.1110 -0.0432 0.0338 0.1036 0.2628 0.2952 0.6571 0.7960 0.8671 1.2992 1.3174 1.4939 1.5508 1.8408 1.8432 1.9535 1.9939 2.0125 2.0357 2.1666 2.1701 2.3490 2.4001 2.4539 2.6096 2.8581 2.8698 4.1212 4.2445 4.3788 4.5051 4.5861 4.6002 4.7559 4.7619 4.8905 4.8967 4.9987 5.0249 5.0406 5.0740 5.0812 5.2219 5.2256 5.3921 5.9009 5.9375 6.8258 6.8944 7.9424 8.0847 9.0245 9.2805 9.9044 10.5601 k =-0.5000-0.5000 0.0000 ( 11712 PWs) bands (ev): -14.6241 -14.5874 -14.5559 -14.4923 -14.4257 -14.3550 -14.2775 -13.9405 -3.2447 -3.2447 -2.9880 -2.9880 -2.6733 -2.6733 -2.2719 -2.2719 -1.8117 -1.8117 -1.3401 -1.3401 -0.9189 -0.9189 -0.6045 -0.5730 -0.5730 -0.4905 -0.4032 -0.3196 -0.2474 -0.1482 -0.0705 0.2460 0.2798 0.6843 0.7693 0.8509 1.3908 1.4704 1.7212 1.7212 1.7220 1.7220 1.8329 1.8329 1.9317 1.9317 2.0042 2.2544 2.2544 2.2742 2.7484 2.7484 3.4829 3.4829 4.7191 4.7209 4.8685 4.8845 4.9153 4.9153 4.9462 4.9706 4.9936 5.0054 5.0268 5.0372 5.0818 5.0872 5.0928 5.2833 5.2956 5.4263 5.5360 5.5360 7.2517 7.2517 8.9738 8.9738 10.4740 10.7788 10.7789 11.1268 the Fermi energy is 4.4814 ev ! total energy = -869.37595575 Ry Harris-Foulkes estimate = -869.37595668 Ry estimated scf accuracy < 0.00000100 Ry The total energy is the sum of the following terms: one-electron contribution = -33560.59873850 Ry hartree contribution = 16887.04129196 Ry xc contribution = -332.60933963 Ry ewald contribution = 16136.79018467 Ry smearing contrib. (-TS) = 0.00064575 Ry total magnetization = 14.11 Bohr mag/cell absolute magnetization = 15.61 Bohr mag/cell convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.126E-03 0.638E-04 atom 1 type 1 force = 0.00000000 0.00000000 0.02072592 atom 2 type 1 force = 0.00000000 0.00000000 -0.02782921 atom 3 type 1 force = 0.00000000 0.00000000 0.00751331 atom 4 type 1 force = 0.00000000 0.00000000 0.00425002 atom 5 type 1 force = 0.00000000 0.00000000 -0.00476780 atom 6 type 1 force = 0.00000000 0.00000000 -0.00357360 atom 7 type 1 force = 0.00000000 0.00000000 0.01937121 atom 8 type 1 force = 0.00000000 0.00000000 -0.01256193 atom 9 type 3 force = 0.00000000 0.00000000 0.00581188 atom 10 type 2 force = 0.00000000 0.00000000 -0.03512210 atom 11 type 3 force = 0.00000000 0.00000000 -0.00141523 atom 12 type 2 force = 0.00000000 0.00000000 0.00276810 atom 13 type 3 force = 0.00000000 0.00000000 -0.00270788 atom 14 type 2 force = 0.00000000 0.00000000 0.00232053 atom 15 type 3 force = 0.00000000 0.00000000 -0.00285134 atom 16 type 2 force = 0.00000000 0.00000000 0.00225619 atom 17 type 3 force = 0.00000000 0.00000000 -0.00272825 atom 18 type 2 force = 0.00000000 0.00000000 0.00231827 atom 19 type 3 force = 0.00000000 0.00000000 -0.00254101 atom 20 type 2 force = 0.00000000 0.00000000 0.00249294 atom 21 type 3 force = 0.00000000 0.00000000 -0.00295707 atom 22 type 2 force = 0.00000000 0.00000000 0.00204991 atom 23 type 3 force = 0.00000000 0.00000000 0.02817015 atom 24 type 2 force = 0.00000000 0.00000000 -0.00099300 Total force = 0.063111 Total SCF correction = 0.003653 entering subroutine stress ... negative rho (up, down): 0.126E-03 0.638E-04 total stress (Ry/bohr**3) (kbar) P= 74.84 0.00062295 0.00000000 0.00000000 91.64 0.00 0.00 0.00000000 0.00062295 0.00000000 0.00 91.64 0.00 0.00000000 0.00000000 0.00028043 0.00 0.00 41.25 Writing output data file bcc.co.mgo.save init_run : 14.56s CPU 17.87s WALL ( 1 calls) electrons : 86.89s CPU 89.44s WALL ( 1 calls) forces : 16.40s CPU 16.40s WALL ( 1 calls) stress : 80.03s CPU 80.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 4.43s CPU 7.54s WALL ( 1 calls) Called by electrons: c_bands : 6.85s CPU 6.94s WALL ( 5 calls) sum_band : 37.81s CPU 37.89s WALL ( 5 calls) v_of_rho : 1.38s CPU 1.42s WALL ( 5 calls) newd : 30.10s CPU 30.11s WALL ( 5 calls) mix_rho : 2.29s CPU 2.30s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 10 calls) cegterg : 6.28s CPU 6.37s WALL ( 5 calls) Called by *egterg: h_psi : 4.48s CPU 4.51s WALL ( 12 calls) s_psi : 0.51s CPU 0.51s WALL ( 12 calls) g_psi : 0.02s CPU 0.02s WALL ( 7 calls) cdiaghg : 0.37s CPU 0.37s WALL ( 10 calls) Called by h_psi: add_vuspsi : 0.53s CPU 0.55s WALL ( 12 calls) General routines calbec : 0.81s CPU 0.81s WALL ( 19 calls) fft : 1.75s CPU 1.83s WALL ( 195 calls) ffts : 1.53s CPU 1.54s WALL ( 487 calls) fftw : 4.04s CPU 4.02s WALL ( 2058 calls) interpolate : 0.23s CPU 0.23s WALL ( 20 calls) davcio : 0.00s CPU 0.03s WALL ( 5 calls) Parallel routines fft_scatter : 1.72s CPU 1.72s WALL ( 2740 calls) PWSCF : 3m18.87s CPU 3m39.28s WALL This run was terminated on: 13:32:16 20Mar2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=