Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:50:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial multi-threaded version, running on 4 processor cores Reading input from lda+U_gamma.in 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 O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1061 539 133 17255 6111 731 bravais-lattice index = 0 lattice parameter (alat) = 8.1900 a.u. unit-cell volume = 274.6766 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.2000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 8.190000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 0.500000 1.000000 ) a(2) = ( 0.500000 1.000000 0.500000 ) a(3) = ( 1.000000 0.500000 0.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.500000 -0.500000 1.500000 ) b(2) = ( -0.500000 1.500000 -0.500000 ) b(3) = ( 1.500000 -0.500000 -0.500000 ) PseudoPot. # 1 for O read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF MD5 check sum: 24fb942a68ef5d262e498166c462ef4a 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 PseudoPot. # 2 for Fe read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: 2e083728ad07023434bc1cc596eb954d Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 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. # 3 for Fe read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: 2e083728ad07023434bc1cc596eb954d Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 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 atomic species valence mass pseudopotential O1 6.00 1.00000 O ( 1.00) Fe1 8.00 1.00000 Fe( 1.00) Fe2 8.00 1.00000 Fe( 1.00) Starting magnetic structure atomic species magnetization O1 0.000 Fe1 0.500 Fe2 -0.500 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Fe1 2 4.3000 0.0000 0.0000 0.0000 Fe2 2 4.3000 0.0000 0.0000 0.0000 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) 2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 ) 3 Fe1 tau( 3) = ( 0.0500000 0.0500000 0.0500000 ) 4 Fe2 tau( 4) = ( 0.9500000 0.9500000 0.9500000 ) number of k points= 1 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 8628 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 3056 G-vectors FFT dimensions: ( 36, 36, 36) Estimated max dynamical RAM per process > 21.41MB Generating pointlists ... new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 1 new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 2 new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 3 Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 27.99905, renormalised to 28.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 alpha( 2) = 0.00000000 U( 3) = 4.30000000 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 atomic mag. moment = 4.000000 atom 4 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000 spin 1 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atomic mag. moment = -4.000000 N of occupied +U levels = 12.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 20 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 alpha( 2) = 0.00000000 U( 3) = 4.30000000 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 4.86126 0.64470 5.50597 spin 1 eigenvalues: 0.898 0.898 0.974 0.974 1.117 eigenvectors: 0.147 0.398 0.154 0.302 0.000 0.070 0.234 0.360 0.003 0.333 0.304 0.000 0.062 0.301 0.333 0.398 0.147 0.302 0.154 0.000 0.082 0.222 0.122 0.241 0.333 occupations: 0.933 0.016 0.016 -0.000 0.031 0.016 0.999 0.059 0.027 -0.059 0.016 0.059 0.999 -0.027 -0.059 -0.000 0.027 -0.027 0.933 -0.000 0.031 -0.059 -0.059 -0.000 0.999 spin 2 eigenvalues: 0.061 0.061 0.171 0.176 0.176 eigenvectors: 0.118 0.076 0.000 0.150 0.656 0.013 0.525 0.333 0.129 0.001 0.467 0.070 0.333 0.041 0.088 0.076 0.118 0.000 0.656 0.150 0.326 0.211 0.333 0.024 0.105 occupations: 0.154 0.019 0.019 -0.000 0.037 0.019 0.112 0.029 0.032 -0.029 0.019 0.029 0.112 -0.032 -0.029 -0.000 0.032 -0.032 0.154 -0.000 0.037 -0.029 -0.029 -0.000 0.112 atomic mag. moment = 4.216558 atom 4 Tr[ns(na)] (up, down, total) = 0.64469 4.86160 5.50629 spin 1 eigenvalues: 0.060 0.060 0.171 0.176 0.176 eigenvectors: 0.167 0.027 0.000 0.158 0.648 0.011 0.526 0.333 0.129 0.001 0.332 0.205 0.333 0.040 0.090 0.027 0.167 0.000 0.648 0.158 0.463 0.074 0.333 0.025 0.104 occupations: 0.154 0.019 0.019 -0.000 0.037 0.019 0.112 0.029 0.032 -0.029 0.019 0.029 0.112 -0.032 -0.029 -0.000 0.032 -0.032 0.154 -0.000 0.037 -0.029 -0.029 -0.000 0.112 spin 2 eigenvalues: 0.898 0.898 0.974 0.974 1.117 eigenvectors: 0.233 0.311 0.161 0.295 0.000 0.033 0.272 0.358 0.005 0.333 0.293 0.011 0.058 0.305 0.333 0.311 0.233 0.295 0.161 0.000 0.130 0.174 0.128 0.235 0.333 occupations: 0.933 0.016 0.016 -0.000 0.031 0.016 0.999 0.059 0.027 -0.059 0.016 0.059 0.999 -0.027 -0.059 -0.000 0.027 -0.027 0.933 -0.000 0.031 -0.059 -0.059 -0.000 0.999 atomic mag. moment = -4.216908 N of occupied +U levels = 11.012260 --- exit write_ns --- Modify starting ns matrices according to input values --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 alpha( 2) = 0.00000000 U( 3) = 4.30000000 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 4.86126 1.47359 6.33485 spin 1 eigenvalues: 0.898 0.898 0.974 0.974 1.117 eigenvectors: 0.076 0.468 0.153 0.302 0.000 0.115 0.188 0.360 0.003 0.333 0.298 0.006 0.063 0.300 0.333 0.468 0.076 0.302 0.153 0.000 0.042 0.261 0.122 0.241 0.333 occupations: 0.933 0.016 0.016 -0.000 0.031 0.016 0.999 0.059 0.027 -0.059 0.016 0.059 0.999 -0.027 -0.059 -0.000 0.027 -0.027 0.933 -0.000 0.031 -0.059 -0.059 -0.000 0.999 spin 2 eigenvalues: 0.061 0.061 0.176 0.176 1.000 eigenvectors: 0.194 0.000 0.130 0.676 0.000 0.128 0.409 0.128 0.002 0.333 0.140 0.397 0.045 0.084 0.333 0.000 0.194 0.676 0.130 0.000 0.537 0.000 0.021 0.109 0.333 occupations: 0.154 0.019 0.019 -0.000 0.037 0.019 0.389 0.306 0.032 -0.306 0.019 0.306 0.389 -0.032 -0.306 -0.000 0.032 -0.032 0.154 0.000 0.037 -0.306 -0.306 0.000 0.389 atomic mag. moment = 3.387675 atom 4 Tr[ns(na)] (up, down, total) = 1.47372 4.86160 6.33532 spin 1 eigenvalues: 0.060 0.060 0.176 0.176 1.000 eigenvectors: 0.175 0.019 0.161 0.645 0.000 0.301 0.236 0.129 0.000 0.333 0.021 0.516 0.039 0.090 0.333 0.019 0.175 0.645 0.161 0.000 0.483 0.054 0.026 0.104 0.333 occupations: 0.154 0.019 0.019 -0.000 0.037 0.019 0.389 0.306 0.032 -0.306 0.019 0.306 0.389 -0.032 -0.306 -0.000 0.032 -0.032 0.154 0.000 0.037 -0.306 -0.306 0.000 0.389 spin 2 eigenvalues: 0.898 0.898 0.974 0.974 1.117 eigenvectors: 0.208 0.335 0.180 0.276 0.000 0.042 0.262 0.354 0.009 0.333 0.298 0.006 0.047 0.316 0.333 0.335 0.208 0.276 0.180 0.000 0.117 0.188 0.143 0.220 0.333 occupations: 0.933 0.016 0.016 -0.000 0.031 0.016 0.999 0.059 0.027 -0.059 0.016 0.059 0.999 -0.027 -0.059 -0.000 0.027 -0.027 0.933 -0.000 0.031 -0.059 -0.059 -0.000 0.999 atomic mag. moment = -3.387877 N of occupied +U levels = 12.670173 --- exit write_ns --- total cpu time spent up to now is 2.2 secs total energy = -173.70518303 Ry Harris-Foulkes estimate = -174.83947410 Ry estimated scf accuracy < 4.24278346 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 8.99 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 2.5 secs total energy = -173.99179129 Ry Harris-Foulkes estimate = -174.00229843 Ry estimated scf accuracy < 0.24671231 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 6.68 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 8.81E-04, avg # of iterations = 4.0 total cpu time spent up to now is 2.8 secs total energy = -174.02350906 Ry Harris-Foulkes estimate = -174.01727447 Ry estimated scf accuracy < 0.15185313 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 6.48 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 3.1 secs total energy = -174.03885381 Ry Harris-Foulkes estimate = -174.04164288 Ry estimated scf accuracy < 0.09509439 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.39 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3.4 secs total energy = -174.03789035 Ry Harris-Foulkes estimate = -174.03970793 Ry estimated scf accuracy < 0.06226077 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.35 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 3.7 secs total energy = -174.04704628 Ry Harris-Foulkes estimate = -174.05328745 Ry estimated scf accuracy < 0.06613847 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 6.05 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4.0 secs total energy = -174.05335318 Ry Harris-Foulkes estimate = -174.05247190 Ry estimated scf accuracy < 0.00355784 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 6.09 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 3.0 total cpu time spent up to now is 4.3 secs total energy = -174.05435054 Ry Harris-Foulkes estimate = -174.05410967 Ry estimated scf accuracy < 0.00201606 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.99 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.20E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4.6 secs total energy = -174.05481275 Ry Harris-Foulkes estimate = -174.05443187 Ry estimated scf accuracy < 0.00095281 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 5.98 Bohr mag/cell iteration # 10 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.40E-06, avg # of iterations = 2.0 total cpu time spent up to now is 4.9 secs total energy = -174.05497264 Ry Harris-Foulkes estimate = -174.05516389 Ry estimated scf accuracy < 0.00112475 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.94 Bohr mag/cell iteration # 11 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.40E-06, avg # of iterations = 2.0 total cpu time spent up to now is 5.2 secs total energy = -174.05516660 Ry Harris-Foulkes estimate = -174.05514695 Ry estimated scf accuracy < 0.00017605 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 5.90 Bohr mag/cell iteration # 12 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.29E-07, avg # of iterations = 2.0 total cpu time spent up to now is 5.5 secs total energy = -174.05522307 Ry Harris-Foulkes estimate = -174.05522389 Ry estimated scf accuracy < 0.00005899 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.87 Bohr mag/cell iteration # 13 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 2.5 total cpu time spent up to now is 5.8 secs total energy = -174.05523553 Ry Harris-Foulkes estimate = -174.05523442 Ry estimated scf accuracy < 0.00000512 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.87 Bohr mag/cell iteration # 14 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 4.0 total cpu time spent up to now is 6.1 secs total energy = -174.05524091 Ry Harris-Foulkes estimate = -174.05523998 Ry estimated scf accuracy < 0.00000515 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.86 Bohr mag/cell iteration # 15 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 1.0 total cpu time spent up to now is 6.4 secs total energy = -174.05524221 Ry Harris-Foulkes estimate = -174.05524109 Ry estimated scf accuracy < 0.00000162 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.86 Bohr mag/cell iteration # 16 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 1.5 total cpu time spent up to now is 6.7 secs total energy = -174.05524316 Ry Harris-Foulkes estimate = -174.05524272 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.87 Bohr mag/cell iteration # 17 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.12E-10, avg # of iterations = 4.0 total cpu time spent up to now is 7.1 secs total energy = -174.05524348 Ry Harris-Foulkes estimate = -174.05524319 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.87 Bohr mag/cell iteration # 18 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.16E-10, avg # of iterations = 1.0 total cpu time spent up to now is 7.3 secs total energy = -174.05524367 Ry Harris-Foulkes estimate = -174.05524350 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.87 Bohr mag/cell iteration # 19 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 1.5 Magnetic moment per site: atom: 1 charge: 5.3260 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.6009 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4819 magn: 2.5580 constr: 0.0000 atom: 4 charge: 5.4819 magn: -2.5580 constr: 0.0000 total cpu time spent up to now is 7.6 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 alpha( 2) = 0.00000000 U( 3) = 4.30000000 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 4.83799 2.23783 7.07582 spin 1 eigenvalues: 0.902 0.902 0.960 0.960 1.114 eigenvectors: 0.052 0.754 0.109 0.084 0.000 0.065 0.064 0.483 0.055 0.333 0.120 0.009 0.021 0.517 0.333 0.754 0.052 0.084 0.109 0.000 0.008 0.121 0.303 0.235 0.333 occupations: 0.913 0.009 0.009 -0.000 0.019 0.009 1.004 0.055 0.016 -0.055 0.009 0.055 1.004 -0.016 -0.055 -0.000 0.016 -0.016 0.913 -0.000 0.019 -0.055 -0.055 -0.000 1.004 spin 2 eigenvalues: 0.039 0.039 0.527 0.527 1.107 eigenvectors: 0.168 0.078 0.179 0.575 0.000 0.003 0.500 0.164 0.000 0.333 0.408 0.095 0.043 0.121 0.333 0.078 0.168 0.575 0.179 0.000 0.344 0.159 0.039 0.125 0.333 occupations: 0.407 0.086 0.086 -0.000 0.172 0.086 0.475 0.316 0.149 -0.316 0.086 0.316 0.475 -0.149 -0.316 -0.000 0.149 -0.149 0.407 -0.000 0.172 -0.316 -0.316 -0.000 0.475 atomic mag. moment = 2.600163 atom 4 Tr[ns(na)] (up, down, total) = 2.23782 4.83799 7.07581 spin 1 eigenvalues: 0.039 0.039 0.527 0.527 1.107 eigenvectors: 0.147 0.099 0.096 0.658 0.000 0.013 0.490 0.160 0.004 0.333 0.441 0.062 0.065 0.099 0.333 0.099 0.147 0.658 0.096 0.000 0.300 0.202 0.021 0.143 0.333 occupations: 0.407 0.086 0.086 -0.000 0.172 0.086 0.475 0.316 0.149 -0.316 0.086 0.316 0.475 -0.149 -0.316 -0.000 0.149 -0.149 0.407 -0.000 0.172 -0.316 -0.316 -0.000 0.475 spin 2 eigenvalues: 0.902 0.902 0.960 0.960 1.114 eigenvectors: 0.046 0.760 0.121 0.073 0.000 0.067 0.062 0.461 0.077 0.333 0.119 0.010 0.010 0.528 0.333 0.760 0.046 0.073 0.121 0.000 0.007 0.122 0.336 0.202 0.333 occupations: 0.913 0.009 0.009 -0.000 0.019 0.009 1.004 0.055 0.016 -0.055 0.009 0.055 1.004 -0.016 -0.055 -0.000 0.016 -0.016 0.913 -0.000 0.019 -0.055 -0.055 -0.000 1.004 atomic mag. moment = -2.600169 N of occupied +U levels = 14.151630 --- exit write_ns --- ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 366 PWs) bands (ev): -10.6713 -5.8141 0.3554 2.0521 2.0521 5.6327 5.6327 7.3006 7.9538 7.9538 8.2362 9.4792 9.9521 9.9521 11.1194 12.1191 12.1191 13.2994 13.2994 16.0335 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 366 PWs) bands (ev): -10.6713 -5.8141 0.3554 2.0521 2.0521 5.6327 5.6327 7.3006 7.9538 7.9538 8.2362 9.4792 9.9522 9.9522 11.1194 12.1191 12.1191 13.2994 13.2994 16.0335 the Fermi energy is 10.5559 ev ! total energy = -174.05524397 Ry Harris-Foulkes estimate = -174.05524369 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.66409389 Ry hartree contribution = 34.43211405 Ry xc contribution = -66.09039495 Ry ewald contribution = -130.91621185 Ry Hubbard energy = 0.18366180 Ry smearing contrib. (-TS) = -0.00031913 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.87 Bohr mag/cell convergence has been achieved in 19 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000400 0.00000400 0.00000400 atom 2 type 1 force = 0.00001159 0.00001159 0.00001159 atom 3 type 2 force = -0.16094218 -0.16094218 -0.16094218 atom 4 type 3 force = 0.16092659 0.16092659 0.16092659 Total force = 0.394207 Total SCF correction = 0.000218 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -47.17 -0.00032065 0.00026701 0.00026701 -47.17 39.28 39.28 0.00026701 -0.00032065 0.00026701 39.28 -47.17 39.28 0.00026701 0.00026701 -0.00032065 39.28 39.28 -47.17 Writing output data file pwscf.save init_run : 1.94s CPU 1.73s WALL ( 1 calls) electrons : 14.63s CPU 5.79s WALL ( 1 calls) forces : 0.42s CPU 0.20s WALL ( 1 calls) stress : 1.24s CPU 0.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.06s CPU 0.04s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 1.65s CPU 1.48s WALL ( 19 calls) sum_band : 7.83s CPU 2.47s WALL ( 19 calls) v_of_rho : 1.45s CPU 0.40s WALL ( 20 calls) newd : 3.49s CPU 1.02s WALL ( 20 calls) mix_rho : 0.27s CPU 0.27s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.03s WALL ( 104 calls) regterg : 1.50s CPU 1.44s WALL ( 38 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 38 calls) addusdens : 6.00s CPU 1.71s WALL ( 19 calls) Called by *egterg: h_psi : 1.32s CPU 1.27s WALL ( 117 calls) s_psi : 0.06s CPU 0.04s WALL ( 139 calls) g_psi : 0.00s CPU 0.00s WALL ( 77 calls) rdiaghg : 0.06s CPU 0.06s WALL ( 115 calls) Called by h_psi: h_psi:pot : 1.30s CPU 1.25s WALL ( 117 calls) h_psi:calbec : 0.06s CPU 0.06s WALL ( 117 calls) vloc_psi : 1.20s CPU 1.16s WALL ( 117 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 117 calls) vhpsi : 0.02s CPU 0.02s WALL ( 117 calls) General routines calbec : 0.41s CPU 0.17s WALL ( 668 calls) fft : 1.32s CPU 1.02s WALL ( 340 calls) ffts : 0.13s CPU 0.07s WALL ( 78 calls) fftw : 1.91s CPU 1.20s WALL ( 2102 calls) interpolate : 0.41s CPU 0.33s WALL ( 78 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) Hubbard U routines new_ns : 0.01s CPU 0.01s WALL ( 19 calls) vhpsi : 0.02s CPU 0.02s WALL ( 117 calls) force_hub : 0.03s CPU 0.01s WALL ( 1 calls) stres_hub : 0.34s CPU 0.09s WALL ( 1 calls) PWSCF : 18.37s CPU 8.31s WALL This run was terminated on: 23:50:44 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=