Program PWSCF v.4.2.1 starts on 7Dec2010 at 17:24:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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 4 processors R & G space division: proc/pool = 4 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... Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Planes per process (thick) : nr3 = 72 npp = 18 ncplane = 2025 Planes per process (smooth): nr3s= 45 npps= 12 ncplanes= 729 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 18 297 13553 12 119 3435 40 668 2 18 297 13553 11 118 3428 42 668 3 18 297 13553 11 119 3433 41 669 4 18 298 13554 11 119 3445 40 666 tot 72 1189 54213 45 475 13741 163 2671 bravais-lattice index = 4 lattice parameter (a_0) = 5.8789 a.u. unit-cell volume = 287.3503 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 500.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 nstep = 3 celldm(1)= 5.878938 celldm(2)= 0.000000 celldm(3)= 1.632993 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.632993 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.612372 ) PseudoPot. # 1 for Al read from file Al.pbe-n-van.UPF Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 2 beta functions with: l(1) = 0 l(2) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 PseudoPot. # 2 for N read from file N.pbe-van_ak.UPF Pseudo is Ultrasoft, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 729 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential Al 3.00 26.98154 Al( 1.00) N 5.00 14.00674 N ( 1.00) cell mass = 0.14306 AMU/(a.u.)^2 No symmetry found Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.5773503 0.0000000 ) 2 Al tau( 2) = ( 0.5000000 0.2886751 0.8164966 ) 3 N tau( 3) = ( 0.0000000 0.5773503 0.6123724 ) 4 N tau( 4) = ( 0.5000000 0.2886751 1.4288690 ) number of k points= 36 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.3061862), wk = 0.0312500 k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 0.1530931), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 -0.3061862), wk = 0.0625000 k( 7) = ( 0.0000000 0.2886751 -0.1530931), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.1530931), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5773503 -0.3061862), wk = 0.0312500 k( 11) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0625000 k( 12) = ( 0.2500000 0.1443376 0.1530931), wk = 0.0625000 k( 13) = ( 0.2500000 0.1443376 -0.3061862), wk = 0.0625000 k( 14) = ( 0.2500000 0.1443376 -0.1530931), wk = 0.0625000 k( 15) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0625000 k( 16) = ( 0.2500000 0.4330127 0.1530931), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.3061862), wk = 0.0625000 k( 18) = ( 0.2500000 0.4330127 -0.1530931), wk = 0.0625000 k( 19) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.0625000 k( 20) = ( 0.2500000 -0.4330127 0.1530931), wk = 0.0625000 k( 21) = ( 0.2500000 -0.4330127 -0.3061862), wk = 0.0625000 k( 22) = ( 0.2500000 -0.4330127 -0.1530931), wk = 0.0625000 k( 23) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0625000 k( 24) = ( 0.2500000 -0.1443376 0.1530931), wk = 0.0625000 k( 25) = ( 0.2500000 -0.1443376 -0.3061862), wk = 0.0625000 k( 26) = ( 0.2500000 -0.1443376 -0.1530931), wk = 0.0625000 k( 27) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.2886751 0.1530931), wk = 0.0625000 k( 29) = ( -0.5000000 -0.2886751 -0.3061862), wk = 0.0312500 k( 30) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0625000 k( 31) = ( -0.5000000 0.0000000 0.1530931), wk = 0.0625000 k( 32) = ( -0.5000000 0.0000000 -0.3061862), wk = 0.0625000 k( 33) = ( -0.5000000 0.0000000 -0.1530931), wk = 0.0625000 k( 34) = ( -0.5000000 -0.8660254 0.0000000), wk = 0.0312500 k( 35) = ( -0.5000000 -0.8660254 0.1530931), wk = 0.0625000 k( 36) = ( -0.5000000 -0.8660254 -0.3061862), wk = 0.0312500 G cutoff = 437.7317 ( 54213 G-vectors) FFT grid: ( 45, 45, 72) G cutoff = 175.0927 ( 13741 G-vectors) smooth grid: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 458, 8) NL pseudopotentials 0.17 Mb ( 458, 24) Each V/rho on FFT grid 0.56 Mb ( 36450) Each G-vector array 0.10 Mb ( 13553) G-vector shells 0.10 Mb ( 13553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 458, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 24, 8) Arrays for rho mixing 4.45 Mb ( 36450, 8) Initial potential from superposition of free atoms starting charge 15.99505, renormalised to 16.00000 Starting wfc are 16 atomic wfcs total cpu time spent up to now is 1.37 secs per-process dynamical memory: 35.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 2.23 secs total energy = -64.64403030 Ry Harris-Foulkes estimate = -65.47846025 Ry estimated scf accuracy < 1.18431881 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-03, avg # of iterations = 3.0 total cpu time spent up to now is 3.34 secs total energy = -64.98204968 Ry Harris-Foulkes estimate = -65.41669196 Ry estimated scf accuracy < 0.88975405 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-03, avg # of iterations = 2.0 total cpu time spent up to now is 4.30 secs total energy = -65.14457100 Ry Harris-Foulkes estimate = -65.14512203 Ry estimated scf accuracy < 0.00409636 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-05, avg # of iterations = 3.3 total cpu time spent up to now is 5.46 secs total energy = -65.14765155 Ry Harris-Foulkes estimate = -65.14813963 Ry estimated scf accuracy < 0.00146467 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-06, avg # of iterations = 1.0 total cpu time spent up to now is 6.16 secs total energy = -65.14753422 Ry Harris-Foulkes estimate = -65.14773050 Ry estimated scf accuracy < 0.00033624 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 2.1 total cpu time spent up to now is 7.12 secs total energy = -65.14769046 Ry Harris-Foulkes estimate = -65.14773025 Ry estimated scf accuracy < 0.00012288 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-07, avg # of iterations = 1.2 total cpu time spent up to now is 7.83 secs total energy = -65.14768705 Ry Harris-Foulkes estimate = -65.14769891 Ry estimated scf accuracy < 0.00002977 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 2.7 total cpu time spent up to now is 8.78 secs total energy = -65.14769611 Ry Harris-Foulkes estimate = -65.14769613 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 2.9 total cpu time spent up to now is 9.78 secs total energy = -65.14769620 Ry Harris-Foulkes estimate = -65.14769621 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 1.0 total cpu time spent up to now is 10.49 secs total energy = -65.14769618 Ry Harris-Foulkes estimate = -65.14769620 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-10, avg # of iterations = 2.0 total cpu time spent up to now is 11.38 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1761 PWs) bands (ev): -8.1773 -6.1485 0.9046 6.2177 6.2177 6.7848 6.8190 6.8190 k = 0.0000 0.0000 0.1531 ( 1726 PWs) bands (ev): -7.9523 -6.5544 1.6768 5.5876 6.3023 6.3023 6.7273 6.7273 k = 0.0000 0.0000-0.3062 ( 1738 PWs) bands (ev): -7.3349 -7.3349 3.4956 3.4956 6.5105 6.5105 6.5105 6.5105 k = 0.0000 0.2887 0.0000 ( 1725 PWs) bands (ev): -7.4310 -5.7593 1.8249 3.5738 4.5072 5.5069 6.3981 6.5882 k = 0.0000 0.2887 0.1531 ( 1719 PWs) bands (ev): -7.2330 -6.0679 2.1683 3.7203 4.3146 5.6449 6.2023 6.4058 k = 0.0000 0.2887-0.3062 ( 1716 PWs) bands (ev): -6.7026 -6.7026 2.9502 2.9502 5.2793 5.2793 6.0034 6.0034 k = 0.0000 0.2887-0.1531 ( 1719 PWs) bands (ev): -7.2330 -6.0679 2.1683 3.7203 4.3146 5.6449 6.2023 6.4058 k = 0.0000-0.5774 0.0000 ( 1694 PWs) bands (ev): -6.2244 -5.5695 1.5373 2.7627 3.5823 4.9815 5.1160 6.2934 k = 0.0000-0.5774 0.1531 ( 1708 PWs) bands (ev): -6.1203 -5.6527 1.3136 2.1193 4.3281 5.1432 5.6556 6.0623 k = 0.0000-0.5774-0.3062 ( 1720 PWs) bands (ev): -5.8765 -5.8765 1.4062 1.4062 5.4916 5.4916 5.5694 5.5694 k = 0.2500 0.1443 0.0000 ( 1725 PWs) bands (ev): -7.4310 -5.7593 1.8249 3.5738 4.5072 5.5069 6.3981 6.5882 k = 0.2500 0.1443 0.1531 ( 1719 PWs) bands (ev): -7.2330 -6.0679 2.1683 3.7203 4.3146 5.6449 6.2023 6.4058 k = 0.2500 0.1443-0.3062 ( 1716 PWs) bands (ev): -6.7026 -6.7026 2.9502 2.9502 5.2793 5.2793 6.0034 6.0034 k = 0.2500 0.1443-0.1531 ( 1719 PWs) bands (ev): -7.2330 -6.0679 2.1683 3.7203 4.3146 5.6449 6.2023 6.4058 k = 0.2500 0.4330 0.0000 ( 1713 PWs) bands (ev): -6.3186 -5.4933 2.4060 2.8864 3.3951 4.1278 5.1611 5.4587 k = 0.2500 0.4330 0.1531 ( 1715 PWs) bands (ev): -6.1977 -5.6111 2.2180 2.3264 3.8054 4.4559 4.9089 5.9709 k = 0.2500 0.4330-0.3062 ( 1718 PWs) bands (ev): -5.9033 -5.9033 2.0655 2.0655 4.0460 4.0460 5.8750 5.8750 k = 0.2500 0.4330-0.1531 ( 1715 PWs) bands (ev): -6.1977 -5.6111 2.2180 2.3264 3.8054 4.4559 4.9089 5.9709 k = 0.2500-0.4330 0.0000 ( 1713 PWs) bands (ev): -6.3186 -5.4933 2.4060 2.8864 3.3951 4.1278 5.1611 5.4587 k = 0.2500-0.4330 0.1531 ( 1715 PWs) bands (ev): -6.1977 -5.6111 2.2180 2.3264 3.8054 4.4559 4.9089 5.9709 k = 0.2500-0.4330-0.3062 ( 1718 PWs) bands (ev): -5.9033 -5.9033 2.0655 2.0655 4.0460 4.0460 5.8750 5.8750 k = 0.2500-0.4330-0.1531 ( 1715 PWs) bands (ev): -6.1977 -5.6111 2.2180 2.3264 3.8054 4.4559 4.9089 5.9709 k = 0.2500-0.1443 0.0000 ( 1725 PWs) bands (ev): -7.4310 -5.7593 1.8249 3.5738 4.5072 5.5069 6.3981 6.5882 k = 0.2500-0.1443 0.1531 ( 1719 PWs) bands (ev): -7.2330 -6.0679 2.1683 3.7203 4.3146 5.6449 6.2023 6.4058 k = 0.2500-0.1443-0.3062 ( 1716 PWs) bands (ev): -6.7026 -6.7026 2.9502 2.9502 5.2793 5.2793 6.0034 6.0034 k = 0.2500-0.1443-0.1531 ( 1719 PWs) bands (ev): -7.2330 -6.0679 2.1683 3.7203 4.3146 5.6449 6.2023 6.4058 k =-0.5000-0.2887 0.0000 ( 1694 PWs) bands (ev): -6.2244 -5.5695 1.5373 2.7627 3.5823 4.9815 5.1160 6.2934 k =-0.5000-0.2887 0.1531 ( 1708 PWs) bands (ev): -6.1203 -5.6527 1.3136 2.1193 4.3281 5.1432 5.6556 6.0623 k =-0.5000-0.2887-0.3062 ( 1720 PWs) bands (ev): -5.8765 -5.8765 1.4062 1.4062 5.4916 5.4916 5.5694 5.5694 k =-0.5000 0.0000 0.0000 ( 1713 PWs) bands (ev): -6.3186 -5.4933 2.4060 2.8864 3.3951 4.1278 5.1611 5.4587 k =-0.5000 0.0000 0.1531 ( 1715 PWs) bands (ev): -6.1977 -5.6111 2.2180 2.3264 3.8054 4.4559 4.9089 5.9709 k =-0.5000 0.0000-0.3062 ( 1718 PWs) bands (ev): -5.9033 -5.9033 2.0655 2.0655 4.0460 4.0460 5.8750 5.8750 k =-0.5000 0.0000-0.1531 ( 1715 PWs) bands (ev): -6.1977 -5.6111 2.2180 2.3264 3.8054 4.4559 4.9089 5.9709 k =-0.5000-0.8660 0.0000 ( 1694 PWs) bands (ev): -6.2244 -5.5695 1.5373 2.7627 3.5823 4.9815 5.1160 6.2934 k =-0.5000-0.8660 0.1531 ( 1708 PWs) bands (ev): -6.1203 -5.6527 1.3136 2.1193 4.3281 5.1432 5.6556 6.0623 k =-0.5000-0.8660-0.3062 ( 1720 PWs) bands (ev): -5.8765 -5.8765 1.4062 1.4062 5.4916 5.4916 5.5694 5.5694 ! total energy = -65.14769619 Ry Harris-Foulkes estimate = -65.14769619 Ry estimated scf accuracy < 3.1E-10 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00905784 atom 2 type 1 force = 0.00000000 0.00000000 -0.00905784 atom 3 type 2 force = 0.00000000 0.00000000 0.00905784 atom 4 type 2 force = 0.00000000 0.00000000 0.00905784 Total force = 0.018116 Total SCF correction = 0.000001 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -28.37 -0.00011104 0.00000000 0.00000000 -16.33 0.00 0.00 0.00000000 -0.00011104 0.00000000 0.00 -16.33 0.00 0.00000000 0.00000000 -0.00035639 0.00 0.00 -52.43 Entering Dynamics; it = 1 time = 0.00000 pico-seconds new lattice vectors (alat unit) : 0.999996136 -0.000000475 0.000000487 -0.499998479 0.866021741 -0.000000035 0.000000795 0.000000393 1.632969127 new unit-cell volume = 287.3437 (a.u.)^3 new positions in cryst coord Al 0.330869386 0.667126576 -0.001782481 Al 0.669130614 0.332873424 0.501654595 N 0.334120996 0.663465917 0.373673538 N 0.665879004 0.336534083 0.876572812 new positions in cart coord (alat unit) Al -0.002694167 0.577745961 -0.002910599 Al 0.502692221 0.288275502 0.819186781 N 0.002388053 0.574575897 0.610197492 N 0.497610598 0.291445862 1.431416652 Ekin = 0.00855040 Ry T = 0.0 K Etot = -65.13914579 new unit-cell volume = 287.34366 a.u.^3 ( 42.57994 Ang^3 ) CELL_PARAMETERS (alat= 5.87893800) 0.999996136 -0.000000475 0.000000487 -0.499998479 0.866021741 -0.000000035 0.000000795 0.000000393 1.632969127 ATOMIC_POSITIONS (crystal) Al 0.330869386 0.667126576 -0.001782481 Al 0.669130614 0.332873424 0.501654595 N 0.334120996 0.663465917 0.373673538 N 0.665879004 0.336534083 0.876572812 Writing output data file vc-md_run0.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( -0.0000001 0.0000000 0.1530954), wk = 0.0625000 k( 3) = ( 0.0000001 0.0000001 -0.3061907), wk = 0.0312500 k( 4) = ( 0.0000001 0.2886764 -0.0000001), wk = 0.0625000 k( 5) = ( 0.0000001 0.2886764 0.1530953), wk = 0.0625000 k( 6) = ( 0.0000003 0.2886765 -0.3061908), wk = 0.0625000 k( 7) = ( 0.0000002 0.2886765 -0.1530954), wk = 0.0625000 k( 8) = ( -0.0000003 -0.5773529 0.0000001), wk = 0.0312500 k( 9) = ( -0.0000003 -0.5773529 0.1530955), wk = 0.0625000 k( 10) = ( -0.0000001 -0.5773528 -0.3061906), wk = 0.0312500 k( 11) = ( 0.2500010 0.1443383 -0.0000002), wk = 0.0625000 k( 12) = ( 0.2500010 0.1443383 0.1530952), wk = 0.0625000 k( 13) = ( 0.2500012 0.1443384 -0.3061909), wk = 0.0625000 k( 14) = ( 0.2500011 0.1443384 -0.1530955), wk = 0.0625000 k( 15) = ( 0.2500012 0.4330148 -0.0000002), wk = 0.0625000 k( 16) = ( 0.2500011 0.4330147 0.1530951), wk = 0.0625000 k( 17) = ( 0.2500013 0.4330148 -0.3061910), wk = 0.0625000 k( 18) = ( 0.2500012 0.4330148 -0.1530956), wk = 0.0625000 k( 19) = ( 0.2500008 -0.4330145 0.0000000), wk = 0.0625000 k( 20) = ( 0.2500007 -0.4330146 0.1530953), wk = 0.0625000 k( 21) = ( 0.2500009 -0.4330145 -0.3061907), wk = 0.0625000 k( 22) = ( 0.2500008 -0.4330145 -0.1530954), wk = 0.0625000 k( 23) = ( 0.2500009 -0.1443381 -0.0000001), wk = 0.0625000 k( 24) = ( 0.2500008 -0.1443381 0.1530953), wk = 0.0625000 k( 25) = ( 0.2500010 -0.1443380 -0.3061908), wk = 0.0625000 k( 26) = ( 0.2500010 -0.1443381 -0.1530954), wk = 0.0625000 k( 27) = ( -0.5000021 -0.2886767 0.0000003), wk = 0.0312500 k( 28) = ( -0.5000021 -0.2886767 0.1530957), wk = 0.0625000 k( 29) = ( -0.5000019 -0.2886766 -0.3061904), wk = 0.0312500 k( 30) = ( -0.5000019 -0.0000002 0.0000002), wk = 0.0625000 k( 31) = ( -0.5000020 -0.0000003 0.1530956), wk = 0.0625000 k( 32) = ( -0.5000018 -0.0000002 -0.3061905), wk = 0.0625000 k( 33) = ( -0.5000019 -0.0000002 -0.1530951), wk = 0.0625000 k( 34) = ( -0.5000023 -0.8660295 0.0000005), wk = 0.0312500 k( 35) = ( -0.5000024 -0.8660296 0.1530958), wk = 0.0625000 k( 36) = ( -0.5000022 -0.8660295 -0.3061903), wk = 0.0312500 extrapolated charge 15.99963, renormalised to 16.00000 total cpu time spent up to now is 14.59 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.6 total cpu time spent up to now is 16.07 secs total energy = -65.14726933 Ry Harris-Foulkes estimate = -65.14753958 Ry estimated scf accuracy < 0.00028730 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 2.0 total cpu time spent up to now is 16.99 secs total energy = -65.14732771 Ry Harris-Foulkes estimate = -65.14736805 Ry estimated scf accuracy < 0.00006900 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-07, avg # of iterations = 2.0 total cpu time spent up to now is 17.89 secs total energy = -65.14734828 Ry Harris-Foulkes estimate = -65.14735052 Ry estimated scf accuracy < 0.00000579 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 18.79 secs total energy = -65.14734967 Ry Harris-Foulkes estimate = -65.14734960 Ry estimated scf accuracy < 0.00000012 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-10, avg # of iterations = 2.9 total cpu time spent up to now is 19.81 secs total energy = -65.14734971 Ry Harris-Foulkes estimate = -65.14734971 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-11, avg # of iterations = 2.4 total cpu time spent up to now is 20.74 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1761 PWs) bands (ev): -8.1797 -6.1460 0.9053 6.1836 6.2258 6.7891 6.8170 6.8419 k = 0.0000 0.0000 0.1531 ( 1726 PWs) bands (ev): -7.9556 -6.5511 1.6777 5.5902 6.2662 6.3040 6.7306 6.7541 k = 0.0000 0.0000-0.3062 ( 1738 PWs) bands (ev): -7.4018 -7.2680 3.4698 3.5245 6.4103 6.4391 6.5800 6.6082 k = 0.0000 0.2887 0.0000 ( 1725 PWs) bands (ev): -7.4351 -5.7546 1.8235 3.5623 4.5332 5.4860 6.4105 6.5827 k = 0.0000 0.2887 0.1531 ( 1719 PWs) bands (ev): -7.2380 -6.0630 2.1748 3.7175 4.3204 5.6212 6.2100 6.4029 k = 0.0000 0.2887-0.3062 ( 1716 PWs) bands (ev): -6.7704 -6.6354 2.9322 2.9887 5.2495 5.2992 5.9078 6.0724 k = 0.0000 0.2887-0.1531 ( 1719 PWs) bands (ev): -7.2381 -6.0628 2.1700 3.7062 4.3487 5.6221 6.1992 6.4020 k = 0.0000-0.5774 0.0000 ( 1694 PWs) bands (ev): -6.2433 -5.5481 1.5131 2.7971 3.5595 4.9642 5.1590 6.2854 k = 0.0000-0.5774 0.1531 ( 1708 PWs) bands (ev): -6.1391 -5.6337 1.3022 2.1498 4.3024 5.1237 5.6807 6.0566 k = 0.0000-0.5774-0.3062 ( 1720 PWs) bands (ev): -5.9460 -5.8090 1.3636 1.4738 5.4568 5.4755 5.4987 5.6389 k = 0.2500 0.1443 0.0000 ( 1725 PWs) bands (ev): -7.4336 -5.7559 1.8256 3.5602 4.5053 5.5076 6.4031 6.6041 k = 0.2500 0.1443 0.1531 ( 1719 PWs) bands (ev): -7.2368 -6.0634 2.1658 3.7019 4.3295 5.6436 6.1979 6.4233 k = 0.2500 0.1443-0.3062 ( 1716 PWs) bands (ev): -6.7698 -6.6348 2.9189 2.9761 5.2511 5.3003 5.9295 6.0937 k = 0.2500 0.1443-0.1531 ( 1719 PWs) bands (ev): -7.2367 -6.0636 2.1702 3.7146 4.3003 5.6428 6.2088 6.4241 k = 0.2500 0.4330 0.0000 ( 1713 PWs) bands (ev): -6.3285 -5.4814 2.3836 2.8908 3.3885 4.1438 5.1559 5.4809 k = 0.2500 0.4330 0.1531 ( 1715 PWs) bands (ev): -6.2087 -5.5992 2.2030 2.3398 3.8073 4.4475 4.9043 5.9856 k = 0.2500 0.4330-0.3062 ( 1718 PWs) bands (ev): -5.9718 -5.8350 2.0224 2.1232 3.9707 4.1012 5.8694 5.8798 k = 0.2500 0.4330-0.1531 ( 1715 PWs) bands (ev): -6.2088 -5.5991 2.2017 2.3411 3.8070 4.4474 4.9047 5.9856 k = 0.2500-0.4330 0.0000 ( 1713 PWs) bands (ev): -6.3243 -5.4881 2.4036 2.8959 3.3962 4.1202 5.1576 5.4600 k = 0.2500-0.4330 0.1531 ( 1715 PWs) bands (ev): -6.2057 -5.6035 2.1988 2.3522 3.7947 4.4602 4.9063 5.9731 k = 0.2500-0.4330-0.3062 ( 1718 PWs) bands (ev): -5.9719 -5.8351 2.0184 2.1187 3.9753 4.1066 5.8728 5.8822 k = 0.2500-0.4330-0.1531 ( 1715 PWs) bands (ev): -6.2056 -5.6037 2.2044 2.3465 3.7950 4.4601 4.9064 5.9727 k = 0.2500-0.1443 0.0000 ( 1725 PWs) bands (ev): -7.4326 -5.7585 1.8278 3.5781 4.4993 5.5056 6.3921 6.5938 k = 0.2500-0.1443 0.1531 ( 1719 PWs) bands (ev): -7.2360 -6.0651 2.1665 3.7284 4.2977 5.6401 6.2135 6.4156 k = 0.2500-0.1443-0.3062 ( 1716 PWs) bands (ev): -6.7699 -6.6349 2.9122 2.9692 5.2682 5.3178 5.9239 6.0882 k = 0.2500-0.1443-0.1531 ( 1719 PWs) bands (ev): -7.2360 -6.0650 2.1640 3.7094 4.3319 5.6408 6.2020 6.4146 k =-0.5000-0.2887 0.0000 ( 1694 PWs) bands (ev): -6.2313 -5.5608 1.5248 2.7620 3.5804 4.9825 5.1251 6.3067 k =-0.5000-0.2887 0.1531 ( 1708 PWs) bands (ev): -6.1298 -5.6415 1.3028 2.1198 4.3259 5.1428 5.6605 6.0775 k =-0.5000-0.2887-0.3062 ( 1720 PWs) bands (ev): -5.9441 -5.8072 1.3468 1.4569 5.4693 5.4936 5.5139 5.6589 k =-0.5000 0.0000 0.0000 ( 1713 PWs) bands (ev): -6.3196 -5.4929 2.4069 2.8850 3.4030 4.1131 5.1797 5.4458 k =-0.5000 0.0000 0.1531 ( 1715 PWs) bands (ev): -6.2020 -5.6065 2.1935 2.3393 3.8007 4.4650 4.9276 5.9637 k =-0.5000 0.0000-0.3062 ( 1718 PWs) bands (ev): -5.9710 -5.8342 2.0032 2.1036 3.9931 4.1242 5.8760 5.8848 k =-0.5000 0.0000-0.1531 ( 1715 PWs) bands (ev): -6.2021 -5.6064 2.1892 2.3437 3.8005 4.4653 4.9272 5.9641 k =-0.5000-0.8660 0.0000 ( 1694 PWs) bands (ev): -6.2188 -5.5788 1.5605 2.7391 3.6101 4.9797 5.0741 6.2997 k =-0.5000-0.8660 0.1531 ( 1708 PWs) bands (ev): -6.1208 -5.6536 1.3215 2.0987 4.3613 5.1393 5.6343 6.0711 k =-0.5000-0.8660-0.3062 ( 1720 PWs) bands (ev): -5.9443 -5.8074 1.3417 1.4511 5.4905 5.5001 5.5262 5.6523 ! total energy = -65.14734971 Ry Harris-Foulkes estimate = -65.14734971 Ry estimated scf accuracy < 2.4E-09 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00175974 0.00304790 0.00156057 atom 2 type 1 force = -0.00175689 -0.00278186 -0.01870509 atom 3 type 2 force = -0.00082292 0.00439161 0.01620263 atom 4 type 2 force = 0.00082007 -0.00465765 0.00094189 Total force = 0.026101 Total SCF correction = 0.000077 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -28.19 -0.00007173 -0.00000205 0.00000027 -10.55 -0.30 0.04 -0.00000205 -0.00014132 0.00000034 -0.30 -20.79 0.05 0.00000027 0.00000034 -0.00036182 0.04 0.05 -53.23 Entering Dynamics; it = 2 time = 0.00242 pico-seconds new lattice vectors (alat unit) : 0.999989087 -0.000001793 0.000001711 -0.499996096 0.866010884 -0.000000133 0.000002794 0.000001362 1.632908335 new unit-cell volume = 287.3271 (a.u.)^3 new positions in cryst coord Al 0.328466275 0.667647349 -0.003548528 Al 0.671536432 0.332357964 0.503111196 N 0.334965708 0.660434035 0.372677522 N 0.665029079 0.339555732 0.878164921 new positions in cart coord (alat unit) Al -0.005358388 0.578189277 -0.005793948 Al 0.505352825 0.287825095 0.821535570 N 0.004748655 0.571942969 0.608548717 N 0.495247735 0.294058963 1.433963913 Ekin = 0.00833424 Ry T = 175.4 K Etot = -65.13901547 new unit-cell volume = 287.32711 a.u.^3 ( 42.57748 Ang^3 ) CELL_PARAMETERS (alat= 5.87893800) 0.999989087 -0.000001793 0.000001711 -0.499996096 0.866010884 -0.000000133 0.000002794 0.000001362 1.632908335 ATOMIC_POSITIONS (crystal) Al 0.328466275 0.667647349 -0.003548528 Al 0.671536432 0.332357964 0.503111196 N 0.334965708 0.660434035 0.372677522 N 0.665029079 0.339555732 0.878164921 Writing output data file vc-md_run0.save first order wave-functions extrapolation first order charge density extrapolation NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( -0.0000003 -0.0000001 0.1531011), wk = 0.0625000 k( 3) = ( 0.0000005 0.0000003 -0.3062021), wk = 0.0312500 k( 4) = ( 0.0000005 0.2886803 -0.0000002), wk = 0.0625000 k( 5) = ( 0.0000003 0.2886801 0.1531008), wk = 0.0625000 k( 6) = ( 0.0000010 0.2886805 -0.3062024), wk = 0.0625000 k( 7) = ( 0.0000008 0.2886804 -0.1531013), wk = 0.0625000 k( 8) = ( -0.0000010 -0.5773605 0.0000005), wk = 0.0312500 k( 9) = ( -0.0000013 -0.5773607 0.1531015), wk = 0.0625000 k( 10) = ( -0.0000005 -0.5773603 -0.3062016), wk = 0.0312500 k( 11) = ( 0.2500030 0.1443406 -0.0000005), wk = 0.0625000 k( 12) = ( 0.2500027 0.1443405 0.1531005), wk = 0.0625000 k( 13) = ( 0.2500035 0.1443408 -0.3062027), wk = 0.0625000 k( 14) = ( 0.2500032 0.1443407 -0.1531016), wk = 0.0625000 k( 15) = ( 0.2500035 0.4330209 -0.0000008), wk = 0.0625000 k( 16) = ( 0.2500032 0.4330207 0.1531003), wk = 0.0625000 k( 17) = ( 0.2500040 0.4330211 -0.3062029), wk = 0.0625000 k( 18) = ( 0.2500038 0.4330210 -0.1531019), wk = 0.0625000 k( 19) = ( 0.2500020 -0.4330200 -0.0000001), wk = 0.0625000 k( 20) = ( 0.2500017 -0.4330201 0.1531010), wk = 0.0625000 k( 21) = ( 0.2500025 -0.4330197 -0.3062022), wk = 0.0625000 k( 22) = ( 0.2500022 -0.4330198 -0.1531011), wk = 0.0625000 k( 23) = ( 0.2500025 -0.1443397 -0.0000003), wk = 0.0625000 k( 24) = ( 0.2500022 -0.1443398 0.1531008), wk = 0.0625000 k( 25) = ( 0.2500030 -0.1443394 -0.3062024), wk = 0.0625000 k( 26) = ( 0.2500027 -0.1443396 -0.1531014), wk = 0.0625000 k( 27) = ( -0.5000060 -0.2886812 0.0000011), wk = 0.0312500 k( 28) = ( -0.5000062 -0.2886813 0.1531022), wk = 0.0625000 k( 29) = ( -0.5000055 -0.2886809 -0.3062010), wk = 0.0312500 k( 30) = ( -0.5000055 -0.0000009 0.0000009), wk = 0.0625000 k( 31) = ( -0.5000057 -0.0000010 0.1531019), wk = 0.0625000 k( 32) = ( -0.5000049 -0.0000006 -0.3062013), wk = 0.0625000 k( 33) = ( -0.5000052 -0.0000008 -0.1531002), wk = 0.0625000 k( 34) = ( -0.5000070 -0.8660417 0.0000016), wk = 0.0312500 k( 35) = ( -0.5000073 -0.8660418 0.1531026), wk = 0.0625000 k( 36) = ( -0.5000065 -0.8660415 -0.3062005), wk = 0.0312500 extrapolated charge 15.99853, renormalised to 16.00000 total cpu time spent up to now is 24.03 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 2.1 total cpu time spent up to now is 25.97 secs total energy = -65.14639142 Ry Harris-Foulkes estimate = -65.14683454 Ry estimated scf accuracy < 0.00000362 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 26.90 secs total energy = -65.14639230 Ry Harris-Foulkes estimate = -65.14639281 Ry estimated scf accuracy < 0.00000120 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 27.92 secs total energy = -65.14639266 Ry Harris-Foulkes estimate = -65.14639267 Ry estimated scf accuracy < 0.00000007 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 28.81 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1761 PWs) bands (ev): -8.1861 -6.1394 0.9069 6.1329 6.2116 6.7996 6.8326 6.8803 k = 0.0000 0.0000 0.1531 ( 1726 PWs) bands (ev): -7.9645 -6.5421 1.6796 5.5965 6.2090 6.2790 6.7560 6.8012 k = 0.0000 0.0000-0.3062 ( 1738 PWs) bands (ev): -7.4637 -7.2061 3.4478 3.5542 6.3161 6.3719 6.6427 6.6965 k = 0.0000 0.2887 0.0000 ( 1725 PWs) bands (ev): -7.4439 -5.7449 1.8233 3.5407 4.5659 5.4548 6.4281 6.5874 k = 0.0000 0.2887 0.1531 ( 1719 PWs) bands (ev): -7.2495 -6.0514 2.1818 3.6992 4.3403 5.5831 6.2218 6.4136 k = 0.0000 0.2887-0.3062 ( 1716 PWs) bands (ev): -6.8330 -6.5732 2.9149 3.0227 5.2251 5.3194 5.8186 6.1353 k = 0.0000 0.2887-0.1531 ( 1719 PWs) bands (ev): -7.2497 -6.0509 2.1711 3.6850 4.3881 5.5849 6.2010 6.4129 k = 0.0000-0.5774 0.0000 ( 1694 PWs) bands (ev): -6.2710 -5.5174 1.4837 2.8344 3.5398 4.9384 5.2043 6.2852 k = 0.0000-0.5774 0.1531 ( 1708 PWs) bands (ev): -6.1702 -5.6017 1.2840 2.1839 4.2808 5.0924 5.7087 6.0624 k = 0.0000-0.5774-0.3062 ( 1720 PWs) bands (ev): -6.0101 -5.7463 1.3232 1.5359 5.3783 5.4440 5.5004 5.7032 k = 0.2500 0.1443 0.0000 ( 1725 PWs) bands (ev): -7.4411 -5.7475 1.8272 3.5357 4.5132 5.4968 6.4138 6.6281 k = 0.2500 0.1443 0.1531 ( 1719 PWs) bands (ev): -7.2473 -6.0520 2.1632 3.6755 4.3520 5.6269 6.1987 6.4533 k = 0.2500 0.1443-0.3062 ( 1716 PWs) bands (ev): -6.8319 -6.5720 2.8885 2.9990 5.2289 5.3212 5.8609 6.1759 k = 0.2500 0.1443-0.1531 ( 1719 PWs) bands (ev): -7.2471 -6.0525 2.1726 3.6939 4.3017 5.6251 6.2197 6.4541 k = 0.2500 0.4330 0.0000 ( 1713 PWs) bands (ev): -6.3469 -5.4606 2.3510 2.8999 3.3834 4.1552 5.1576 5.5076 k = 0.2500 0.4330 0.1531 ( 1715 PWs) bands (ev): -6.2315 -5.5751 2.1677 2.3696 3.8018 4.4419 4.9069 6.0048 k = 0.2500 0.4330-0.3062 ( 1718 PWs) bands (ev): -6.0350 -5.7715 1.9815 2.1761 3.9001 4.1500 5.8676 5.8892 k = 0.2500 0.4330-0.1531 ( 1715 PWs) bands (ev): -6.2315 -5.5750 2.1647 2.3728 3.8007 4.4415 4.9085 6.0047 k = 0.2500-0.4330 0.0000 ( 1713 PWs) bands (ev): -6.3390 -5.4734 2.3881 2.9109 3.3984 4.1099 5.1607 5.4667 k = 0.2500-0.4330 0.1531 ( 1715 PWs) bands (ev): -6.2261 -5.5830 2.1601 2.3933 3.7766 4.4675 4.9107 5.9806 k = 0.2500-0.4330-0.3062 ( 1718 PWs) bands (ev): -6.0352 -5.7717 1.9739 2.1665 3.9086 4.1619 5.8753 5.8927 k = 0.2500-0.4330-0.1531 ( 1715 PWs) bands (ev): -6.2257 -5.5835 2.1741 2.3788 3.7776 4.4669 4.9112 5.9793 k = 0.2500-0.1443 0.0000 ( 1725 PWs) bands (ev): -7.4391 -5.7524 1.8315 3.5699 4.5018 5.4925 6.3926 6.6084 k = 0.2500-0.1443 0.1531 ( 1719 PWs) bands (ev): -7.2457 -6.0552 2.1635 3.7257 4.2928 5.6197 6.2293 6.4381 k = 0.2500-0.1443-0.3062 ( 1716 PWs) bands (ev): -6.8320 -6.5722 2.8755 2.9851 5.2622 5.3561 5.8496 6.1652 k = 0.2500-0.1443-0.1531 ( 1719 PWs) bands (ev): -7.2457 -6.0552 2.1613 3.6841 4.3611 5.6210 6.2065 6.4363 k =-0.5000-0.2887 0.0000 ( 1694 PWs) bands (ev): -6.2494 -5.5404 1.5050 2.7683 3.5789 4.9733 5.1406 6.3255 k =-0.5000-0.2887 0.1531 ( 1708 PWs) bands (ev): -6.1541 -5.6152 1.2841 2.1272 4.3253 5.1295 5.6709 6.1019 k =-0.5000-0.2887-0.3062 ( 1720 PWs) bands (ev): -6.0066 -5.7428 1.2910 1.5032 5.4122 5.4749 5.5247 5.7416 k =-0.5000 0.0000 0.0000 ( 1713 PWs) bands (ev): -6.3303 -5.4824 2.3932 2.8922 3.4116 4.0959 5.2026 5.4394 k =-0.5000 0.0000 0.1531 ( 1715 PWs) bands (ev): -6.2191 -5.5887 2.1532 2.3653 3.7885 4.4764 4.9520 5.9618 k =-0.5000 0.0000-0.3062 ( 1718 PWs) bands (ev): -6.0335 -5.7700 1.9447 2.1378 3.9430 4.1952 5.8821 5.8973 k =-0.5000 0.0000-0.1531 ( 1715 PWs) bands (ev): -6.2194 -5.5883 2.1423 2.3764 3.7881 4.4775 4.9502 5.9632 k =-0.5000-0.8660 0.0000 ( 1694 PWs) bands (ev): -6.2258 -5.5747 1.5745 2.7230 3.6388 4.9677 5.0390 6.3130 k =-0.5000-0.8660 0.1531 ( 1708 PWs) bands (ev): -6.1378 -5.6372 1.3202 2.0856 4.3964 5.1226 5.6175 6.0900 k =-0.5000-0.8660-0.3062 ( 1720 PWs) bands (ev): -6.0069 -5.7431 1.2813 1.4910 5.4186 5.5101 5.5624 5.7277 ! total energy = -65.14639268 Ry Harris-Foulkes estimate = -65.14639268 Ry estimated scf accuracy < 2.0E-09 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00353133 0.00597879 0.01215944 atom 2 type 1 force = -0.00351475 -0.00503516 -0.02697483 atom 3 type 2 force = -0.00163382 0.00817374 0.02184347 atom 4 type 2 force = 0.00161723 -0.00911737 -0.00702808 Total force = 0.040536 Total SCF correction = 0.000025 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -27.74 -0.00002868 -0.00000324 0.00000100 -4.22 -0.48 0.15 -0.00000324 -0.00016194 0.00000117 -0.48 -23.82 0.17 0.00000100 0.00000117 -0.00037517 0.15 0.17 -55.19 Entering Dynamics; it = 3 time = 0.00484 pico-seconds new lattice vectors (alat unit) : 0.999981673 -0.000004011 0.000003673 -0.499994310 0.865991595 -0.000000361 0.000005997 0.000002782 1.632808824 new unit-cell volume = 287.3007 (a.u.)^3 new positions in cryst coord Al 0.326183895 0.668287517 -0.005185973 Al 0.673831229 0.331741952 0.504282267 N 0.335913177 0.657716451 0.372127014 N 0.664057690 0.342226784 0.879613818 new positions in cart coord (alat unit) Al -0.007962070 0.578730050 -0.008466746 Al 0.507952816 0.287284442 0.823398891 N 0.007054769 0.569576606 0.607613268 N 0.492939351 0.296365302 1.436243518 Ekin = 0.00737434 Ry T = 165.3 K Etot = -65.13901834 new unit-cell volume = 287.30070 a.u.^3 ( 42.57357 Ang^3 ) CELL_PARAMETERS (alat= 5.87893800) 0.999981673 -0.000004011 0.000003673 -0.499994310 0.865991595 -0.000000361 0.000005997 0.000002782 1.632808824 ATOMIC_POSITIONS (crystal) Al 0.326183895 0.668287517 -0.005185973 Al 0.673831229 0.331741952 0.504282267 N 0.335913177 0.657716451 0.372127014 N 0.664057690 0.342226784 0.879613818 second order wave-functions extrapolation second order charge density extrapolation NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( -0.0000006 -0.0000003 0.1531104), wk = 0.0625000 k( 3) = ( 0.0000011 0.0000005 -0.3062208), wk = 0.0312500 k( 4) = ( 0.0000012 0.2886871 -0.0000005), wk = 0.0625000 k( 5) = ( 0.0000006 0.2886868 0.1531099), wk = 0.0625000 k( 6) = ( 0.0000023 0.2886876 -0.3062213), wk = 0.0625000 k( 7) = ( 0.0000017 0.2886873 -0.1531109), wk = 0.0625000 k( 8) = ( -0.0000023 -0.5773741 0.0000010), wk = 0.0312500 k( 9) = ( -0.0000029 -0.5773744 0.1531114), wk = 0.0625000 k( 10) = ( -0.0000012 -0.5773736 -0.3062198), wk = 0.0312500 k( 11) = ( 0.2500052 0.1443445 -0.0000012), wk = 0.0625000 k( 12) = ( 0.2500046 0.1443443 0.1531092), wk = 0.0625000 k( 13) = ( 0.2500063 0.1443451 -0.3062219), wk = 0.0625000 k( 14) = ( 0.2500057 0.1443448 -0.1531116), wk = 0.0625000 k( 15) = ( 0.2500063 0.4330316 -0.0000017), wk = 0.0625000 k( 16) = ( 0.2500058 0.4330314 0.1531087), wk = 0.0625000 k( 17) = ( 0.2500074 0.4330321 -0.3062224), wk = 0.0625000 k( 18) = ( 0.2500069 0.4330319 -0.1531120), wk = 0.0625000 k( 19) = ( 0.2500028 -0.4330296 -0.0000002), wk = 0.0625000 k( 20) = ( 0.2500023 -0.4330299 0.1531102), wk = 0.0625000 k( 21) = ( 0.2500040 -0.4330291 -0.3062210), wk = 0.0625000 k( 22) = ( 0.2500034 -0.4330293 -0.1531106), wk = 0.0625000 k( 23) = ( 0.2500040 -0.1443425 -0.0000007), wk = 0.0625000 k( 24) = ( 0.2500034 -0.1443428 0.1531097), wk = 0.0625000 k( 25) = ( 0.2500051 -0.1443420 -0.3062215), wk = 0.0625000 k( 26) = ( 0.2500046 -0.1443423 -0.1531111), wk = 0.0625000 k( 27) = ( -0.5000103 -0.2886891 0.0000023), wk = 0.0312500 k( 28) = ( -0.5000109 -0.2886893 0.1531127), wk = 0.0625000 k( 29) = ( -0.5000092 -0.2886886 -0.3062185), wk = 0.0312500 k( 30) = ( -0.5000092 -0.0000020 0.0000018), wk = 0.0625000 k( 31) = ( -0.5000097 -0.0000023 0.1531122), wk = 0.0625000 k( 32) = ( -0.5000080 -0.0000015 -0.3062189), wk = 0.0625000 k( 33) = ( -0.5000086 -0.0000017 -0.1531086), wk = 0.0625000 k( 34) = ( -0.5000126 -0.8660632 0.0000033), wk = 0.0312500 k( 35) = ( -0.5000132 -0.8660635 0.1531137), wk = 0.0625000 k( 36) = ( -0.5000115 -0.8660627 -0.3062175), wk = 0.0312500 extrapolated charge 15.99800, renormalised to 16.00000 total cpu time spent up to now is 32.00 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.80E-09, avg # of iterations = 3.6 total cpu time spent up to now is 34.09 secs total energy = -65.14508852 Ry Harris-Foulkes estimate = -65.14568986 Ry estimated scf accuracy < 0.00000146 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 35.25 secs total energy = -65.14508943 Ry Harris-Foulkes estimate = -65.14509050 Ry estimated scf accuracy < 0.00000286 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 36.18 secs total energy = -65.14508969 Ry Harris-Foulkes estimate = -65.14508975 Ry estimated scf accuracy < 0.00000016 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 2.6 total cpu time spent up to now is 37.15 secs total energy = -65.14508973 Ry Harris-Foulkes estimate = -65.14508973 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 2.3 total cpu time spent up to now is 38.02 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1761 PWs) bands (ev): -8.1946 -6.1304 0.9098 6.0785 6.1852 6.8149 6.8552 6.9231 k = 0.0000 0.0000 0.1531 ( 1726 PWs) bands (ev): -7.9763 -6.5299 1.6830 5.6062 6.1486 6.2434 6.7874 6.8516 k = 0.0000 0.0000-0.3062 ( 1738 PWs) bands (ev): -7.5165 -7.1530 3.4307 3.5836 6.2349 6.3132 6.6945 6.7695 k = 0.0000 0.2887 0.0000 ( 1725 PWs) bands (ev): -7.4550 -5.7325 1.8246 3.5146 4.5987 5.4198 6.4496 6.5979 k = 0.0000 0.2887 0.1531 ( 1719 PWs) bands (ev): -7.2641 -6.0362 2.1893 3.6726 4.3675 5.5400 6.2362 6.4308 k = 0.0000 0.2887-0.3062 ( 1716 PWs) bands (ev): -6.8864 -6.5196 2.9003 3.0506 5.2079 5.3371 5.7425 6.1877 k = 0.0000 0.2887-0.1531 ( 1719 PWs) bands (ev): -7.2645 -6.0353 2.1724 3.6621 4.4254 5.5428 6.2070 6.4313 k = 0.0000-0.5774 0.0000 ( 1694 PWs) bands (ev): -6.3008 -5.4840 1.4530 2.8696 3.5246 4.9094 5.2491 6.2899 k = 0.0000-0.5774 0.1531 ( 1708 PWs) bands (ev): -6.2044 -5.5660 1.2631 2.2166 4.2646 5.0566 5.7377 6.0745 k = 0.0000-0.5774-0.3062 ( 1720 PWs) bands (ev): -6.0646 -5.6921 1.2879 1.5887 5.3013 5.4246 5.5095 5.7576 k = 0.2500 0.1443 0.0000 ( 1725 PWs) bands (ev): -7.4511 -5.7361 1.8301 3.5059 4.5265 5.4794 6.4295 6.6544 k = 0.2500 0.1443 0.1531 ( 1719 PWs) bands (ev): -7.2612 -6.0368 2.1614 3.6474 4.3760 5.6023 6.2042 6.4873 k = 0.2500 0.1443-0.3062 ( 1716 PWs) bands (ev): -6.8848 -6.5180 2.8624 3.0179 5.2140 5.3392 5.8021 6.2445 k = 0.2500 0.1443-0.1531 ( 1719 PWs) bands (ev): -7.2608 -6.0376 2.1759 3.6646 4.3140 5.5994 6.2338 6.4871 k = 0.2500 0.4330 0.0000 ( 1713 PWs) bands (ev): -6.3689 -5.4355 2.3146 2.9093 3.3805 4.1632 5.1634 5.5377 k = 0.2500 0.4330 0.1531 ( 1715 PWs) bands (ev): -6.2587 -5.5459 2.1311 2.3979 3.7926 4.4386 4.9140 6.0273 k = 0.2500 0.4330-0.3062 ( 1718 PWs) bands (ev): -6.0888 -5.7167 1.9461 2.2213 3.8389 4.1893 5.8698 5.9015 k = 0.2500 0.4330-0.1531 ( 1715 PWs) bands (ev): -6.2587 -5.5458 2.1271 2.4026 3.7903 4.4377 4.9173 6.0269 k = 0.2500-0.4330 0.0000 ( 1713 PWs) bands (ev): -6.3579 -5.4537 2.3666 2.9266 3.4020 4.0988 5.1674 5.4777 k = 0.2500-0.4330 0.1531 ( 1715 PWs) bands (ev): -6.2515 -5.5567 2.1214 2.4311 3.7551 4.4770 4.9191 5.9922 k = 0.2500-0.4330-0.3062 ( 1718 PWs) bands (ev): -6.0891 -5.7169 1.9350 2.2060 3.8509 4.2083 5.8815 5.9058 k = 0.2500-0.4330-0.1531 ( 1715 PWs) bands (ev): -6.2509 -5.5576 2.1429 2.4088 3.7568 4.4754 4.9208 5.9895 k = 0.2500-0.1443 0.0000 ( 1725 PWs) bands (ev): -7.4482 -5.7433 1.8364 3.5543 4.5108 5.4723 6.3988 6.6265 k = 0.2500-0.1443 0.1531 ( 1719 PWs) bands (ev): -7.2590 -6.0414 2.1603 3.7164 4.2972 5.5915 6.2478 6.4652 k = 0.2500-0.1443-0.3062 ( 1716 PWs) bands (ev): -6.8851 -6.5182 2.8435 2.9972 5.2625 5.3910 5.7851 6.2290 k = 0.2500-0.1443-0.1531 ( 1719 PWs) bands (ev): -7.2588 -6.0416 2.1608 3.6535 4.3936 5.5929 6.2155 6.4626 k =-0.5000-0.2887 0.0000 ( 1694 PWs) bands (ev): -6.2728 -5.5141 1.4808 2.7790 3.5779 4.9588 5.1615 6.3454 k =-0.5000-0.2887 0.1531 ( 1708 PWs) bands (ev): -6.1839 -5.5826 1.2615 2.1389 4.3256 5.1093 5.6862 6.1293 k =-0.5000-0.2887-0.3062 ( 1720 PWs) bands (ev): -6.0598 -5.6872 1.2428 1.5425 5.3518 5.4663 5.5429 5.8114 k =-0.5000 0.0000 0.0000 ( 1713 PWs) bands (ev): -6.3463 -5.4660 2.3712 2.9043 3.4206 4.0785 5.2251 5.4397 k =-0.5000 0.0000 0.1531 ( 1715 PWs) bands (ev): -6.2422 -5.5643 2.1136 2.3902 3.7723 4.4886 4.9777 5.9648 k =-0.5000 0.0000-0.3062 ( 1718 PWs) bands (ev): -6.0867 -5.7145 1.8942 2.1661 3.8990 4.2546 5.8919 5.9119 k =-0.5000 0.0000-0.1531 ( 1715 PWs) bands (ev): -6.2427 -5.5635 2.0966 2.4077 3.7716 4.4914 4.9733 5.9679 k =-0.5000-0.8661 0.0000 ( 1694 PWs) bands (ev): -6.2402 -5.5624 1.5816 2.7127 3.6677 4.9495 5.0112 6.3288 k =-0.5000-0.8661 0.1531 ( 1708 PWs) bands (ev): -6.1626 -5.6124 1.3132 2.0783 4.4321 5.0990 5.6057 6.1126 k =-0.5000-0.8661-0.3062 ( 1720 PWs) bands (ev): -6.0602 -5.6875 1.2290 1.5235 5.3556 5.5234 5.5996 5.7902 ! total energy = -65.14508973 Ry Harris-Foulkes estimate = -65.14508973 Ry estimated scf accuracy < 2.7E-10 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00530280 0.00843618 0.02196986 atom 2 type 1 force = -0.00525717 -0.00669608 -0.03335204 atom 3 type 2 force = -0.00243917 0.01125439 0.02538020 atom 4 type 2 force = 0.00239355 -0.01299449 -0.01399803 Total force = 0.053982 Total SCF correction = 0.000017 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -27.22 0.00001315 -0.00000357 0.00000196 1.93 -0.53 0.29 -0.00000357 -0.00017360 0.00000205 -0.53 -25.54 0.30 0.00000196 0.00000205 -0.00039461 0.29 0.30 -58.05 Entering Dynamics; it = 4 time = 0.00726 pico-seconds new lattice vectors (alat unit) : 0.999976601 -0.000007112 0.000006357 -0.499994460 0.865963094 -0.000000802 0.000010381 0.000004481 1.632667798 new unit-cell volume = 287.2645 (a.u.)^3 new positions in cryst coord Al 0.324077434 0.669096169 -0.006590971 Al 0.675968276 0.330992206 0.505100271 N 0.336995796 0.655431630 0.372094223 N 0.662916151 0.344398132 0.880777348 new positions in cart coord (alat unit) Al -0.010474595 0.579410254 -0.010759342 Al 0.510463433 0.286624491 0.824664980 N 0.009279590 0.567578872 0.607507873 N 0.490712626 0.298235304 1.438020752 Ekin = 0.00606491 Ry T = 152.8 K Etot = -65.13902482 new unit-cell volume = 287.26446 a.u.^3 ( 42.56820 Ang^3 ) CELL_PARAMETERS (alat= 5.87893800) 0.999976601 -0.000007112 0.000006357 -0.499994460 0.865963094 -0.000000802 0.000010381 0.000004481 1.632667798 ATOMIC_POSITIONS (crystal) Al 0.324077434 0.669096169 -0.006590971 Al 0.675968276 0.330992206 0.505100271 N 0.336995796 0.655431630 0.372094223 N 0.662916151 0.344398132 0.880777348 second order wave-functions extrapolation second order charge density extrapolation NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( -0.0000010 -0.0000004 0.1531236), wk = 0.0625000 k( 3) = ( 0.0000019 0.0000008 -0.3062472), wk = 0.0312500 k( 4) = ( 0.0000021 0.2886971 -0.0000008), wk = 0.0625000 k( 5) = ( 0.0000011 0.2886967 0.1531228), wk = 0.0625000 k( 6) = ( 0.0000040 0.2886979 -0.3062480), wk = 0.0625000 k( 7) = ( 0.0000030 0.2886975 -0.1531244), wk = 0.0625000 k( 8) = ( -0.0000041 -0.5773942 0.0000016), wk = 0.0312500 k( 9) = ( -0.0000051 -0.5773946 0.1531252), wk = 0.0625000 k( 10) = ( -0.0000022 -0.5773933 -0.3062457), wk = 0.0312500 k( 11) = ( 0.2500069 0.1443503 -0.0000020), wk = 0.0625000 k( 12) = ( 0.2500059 0.1443499 0.1531216), wk = 0.0625000 k( 13) = ( 0.2500088 0.1443512 -0.3062492), wk = 0.0625000 k( 14) = ( 0.2500079 0.1443507 -0.1531256), wk = 0.0625000 k( 15) = ( 0.2500089 0.4330474 -0.0000028), wk = 0.0625000 k( 16) = ( 0.2500080 0.4330470 0.1531208), wk = 0.0625000 k( 17) = ( 0.2500109 0.4330483 -0.3062500), wk = 0.0625000 k( 18) = ( 0.2500099 0.4330478 -0.1531264), wk = 0.0625000 k( 19) = ( 0.2500028 -0.4330439 -0.0000004), wk = 0.0625000 k( 20) = ( 0.2500018 -0.4330443 0.1531232), wk = 0.0625000 k( 21) = ( 0.2500047 -0.4330430 -0.3062476), wk = 0.0625000 k( 22) = ( 0.2500037 -0.4330434 -0.1531240), wk = 0.0625000 k( 23) = ( 0.2500048 -0.1443468 -0.0000012), wk = 0.0625000 k( 24) = ( 0.2500038 -0.1443472 0.1531224), wk = 0.0625000 k( 25) = ( 0.2500068 -0.1443459 -0.3062484), wk = 0.0625000 k( 26) = ( 0.2500058 -0.1443463 -0.1531248), wk = 0.0625000 k( 27) = ( -0.5000138 -0.2887006 0.0000040), wk = 0.0312500 k( 28) = ( -0.5000147 -0.2887011 0.1531276), wk = 0.0625000 k( 29) = ( -0.5000118 -0.2886998 -0.3062433), wk = 0.0312500 k( 30) = ( -0.5000117 -0.0000036 0.0000032), wk = 0.0625000 k( 31) = ( -0.5000127 -0.0000040 0.1531268), wk = 0.0625000 k( 32) = ( -0.5000098 -0.0000027 -0.3062441), wk = 0.0625000 k( 33) = ( -0.5000107 -0.0000031 -0.1531204), wk = 0.0625000 k( 34) = ( -0.5000179 -0.8660948 0.0000056), wk = 0.0312500 k( 35) = ( -0.5000188 -0.8660953 0.1531292), wk = 0.0625000 k( 36) = ( -0.5000159 -0.8660940 -0.3062417), wk = 0.0312500 extrapolated charge 15.99745, renormalised to 16.00000 total cpu time spent up to now is 41.22 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 43.16 secs total energy = -65.14378149 Ry Harris-Foulkes estimate = -65.14454996 Ry estimated scf accuracy < 0.00000208 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 3.1 total cpu time spent up to now is 44.32 secs total energy = -65.14378297 Ry Harris-Foulkes estimate = -65.14378476 Ry estimated scf accuracy < 0.00000491 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 2.1 total cpu time spent up to now is 45.34 secs total energy = -65.14378332 Ry Harris-Foulkes estimate = -65.14378347 Ry estimated scf accuracy < 0.00000036 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 2.2 total cpu time spent up to now is 46.26 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1761 PWs) bands (ev): -8.2029 -6.1213 0.9144 6.0315 6.1570 6.8337 6.8746 6.9597 k = 0.0000 0.0000 0.1531 ( 1726 PWs) bands (ev): -7.9877 -6.5178 1.6882 5.6187 6.0980 6.2091 6.8134 6.8926 k = 0.0000 0.0000-0.3062 ( 1738 PWs) bands (ev): -7.5570 -7.1119 3.4196 3.6117 6.1723 6.2662 6.7317 6.8226 k = 0.0000 0.2887 0.0000 ( 1725 PWs) bands (ev): -7.4655 -5.7201 1.8280 3.4895 4.6256 5.3884 6.4730 6.6090 k = 0.0000 0.2887 0.1531 ( 1719 PWs) bands (ev): -7.2780 -6.0210 2.1973 3.6455 4.3944 5.5014 6.2515 6.4470 k = 0.0000 0.2887-0.3062 ( 1716 PWs) bands (ev): -6.9272 -6.4781 2.8901 3.0716 5.1984 5.3495 5.6853 6.2261 k = 0.0000 0.2887-0.1531 ( 1719 PWs) bands (ev): -7.2786 -6.0199 2.1752 3.6422 4.4544 5.5053 6.2162 6.4497 k = 0.0000-0.5774 0.0000 ( 1694 PWs) bands (ev): -6.3267 -5.4541 1.4253 2.8976 3.5151 4.8833 5.2908 6.2952 k = 0.0000-0.5774 0.1531 ( 1708 PWs) bands (ev): -6.2338 -5.5341 1.2435 2.2433 4.2543 5.0244 5.7658 6.0867 k = 0.0000-0.5774-0.3062 ( 1720 PWs) bands (ev): -6.1061 -5.6497 1.2600 1.6288 5.2406 5.4110 5.5227 5.7985 k = 0.2500 0.1444 0.0000 ( 1725 PWs) bands (ev): -7.4609 -5.7244 1.8346 3.4770 4.5401 5.4610 6.4488 6.6769 k = 0.2500 0.1443 0.1531 ( 1719 PWs) bands (ev): -7.2747 -6.0217 2.1616 3.6237 4.3955 5.5777 6.2133 6.5168 k = 0.2500 0.1444-0.3062 ( 1716 PWs) bands (ev): -6.9253 -6.4761 2.8438 3.0326 5.2068 5.3512 5.7569 6.2951 k = 0.2500 0.1444-0.1531 ( 1719 PWs) bands (ev): -7.2742 -6.0227 2.1809 3.6346 4.3307 5.5737 6.2491 6.5149 k = 0.2500 0.4330 0.0000 ( 1713 PWs) bands (ev): -6.3892 -5.4116 2.2808 2.9156 3.3803 4.1694 5.1693 5.5692 k = 0.2500 0.4330 0.1531 ( 1715 PWs) bands (ev): -6.2834 -5.5185 2.1005 2.4191 3.7839 4.4365 4.9221 6.0510 k = 0.2500 0.4330-0.3063 ( 1718 PWs) bands (ev): -6.1299 -5.6738 1.9190 2.2561 3.7912 4.2166 5.8750 5.9152 k = 0.2500 0.4330-0.1531 ( 1715 PWs) bands (ev): -6.2835 -5.5183 2.0962 2.4247 3.7803 4.4349 4.9272 6.0505 k = 0.2500-0.4330 0.0000 ( 1713 PWs) bands (ev): -6.3756 -5.4345 2.3457 2.9394 3.4076 4.0880 5.1738 5.4913 k = 0.2500-0.4330 0.1531 ( 1715 PWs) bands (ev): -6.2748 -5.5317 2.0896 2.4605 3.7345 4.4874 4.9279 6.0060 k = 0.2500-0.4330-0.3062 ( 1718 PWs) bands (ev): -6.1302 -5.6740 1.9046 2.2352 3.8063 4.2431 5.8900 5.9207 k = 0.2500-0.4330-0.1531 ( 1715 PWs) bands (ev): -6.2739 -5.5331 2.1171 2.4318 3.7367 4.4844 4.9317 6.0016 k = 0.2500-0.1443 0.0000 ( 1725 PWs) bands (ev): -7.4571 -5.7337 1.8428 3.5381 4.5207 5.4508 6.4097 6.6417 k = 0.2500-0.1443 0.1531 ( 1719 PWs) bands (ev): -7.2719 -6.0274 2.1581 3.7064 4.3059 5.5631 6.2672 6.4879 k = 0.2500-0.1443-0.3062 ( 1716 PWs) bands (ev): -6.9256 -6.4763 2.8196 3.0054 5.2694 5.4196 5.7339 6.2750 k = 0.2500-0.1443-0.1531 ( 1719 PWs) bands (ev): -7.2715 -6.0280 2.1630 3.6257 4.4220 5.5647 6.2283 6.4849 k =-0.5000-0.2887 0.0000 ( 1694 PWs) bands (ev): -6.2953 -5.4881 1.4561 2.7909 3.5774 4.9438 5.1870 6.3616 k =-0.5000-0.2887 0.1531 ( 1708 PWs) bands (ev): -6.2112 -5.5521 1.2395 2.1516 4.3261 5.0887 5.7055 6.1527 k =-0.5000-0.2887-0.3062 ( 1720 PWs) bands (ev): -6.1004 -5.6437 1.2060 1.5727 5.3029 5.4607 5.5623 5.8639 k =-0.5000 0.0000 0.0000 ( 1713 PWs) bands (ev): -6.3622 -5.4487 2.3487 2.9162 3.4299 4.0629 5.2424 5.4461 k =-0.5000 0.0000 0.1531 ( 1715 PWs) bands (ev): -6.2641 -5.5405 2.0819 2.4096 3.7559 4.5000 4.9999 5.9720 k =-0.5000 0.0000-0.3062 ( 1718 PWs) bands (ev): -6.1274 -5.6712 1.8558 2.1872 3.8640 4.2985 5.9028 5.9282 k =-0.5000 0.0000-0.1531 ( 1715 PWs) bands (ev): -6.2649 -5.5392 2.0596 2.4326 3.7548 4.5052 4.9920 5.9770 k =-0.5000-0.8661 0.0000 ( 1694 PWs) bands (ev): -6.2553 -5.5485 1.5856 2.7050 3.6963 4.9304 4.9905 6.3419 k =-0.5000-0.8661 0.1531 ( 1708 PWs) bands (ev): -6.1861 -5.5882 1.3051 2.0734 4.4669 5.0748 5.5985 6.1318 k =-0.5000-0.8661-0.3062 ( 1720 PWs) bands (ev): -6.1010 -5.6441 1.1884 1.5467 5.3057 5.5380 5.6364 5.8356 ! total energy = -65.14378338 Ry Harris-Foulkes estimate = -65.14378339 Ry estimated scf accuracy < 8.5E-09 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00704495 0.01006409 0.03028691 atom 2 type 1 force = -0.00695764 -0.00775965 -0.03746595 atom 3 type 2 force = -0.00323809 0.01361048 0.02647297 atom 4 type 2 force = 0.00315078 -0.01591492 -0.01929392 Total force = 0.064129 Total SCF correction = 0.000122 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -26.72 0.00004906 -0.00000319 0.00000291 7.22 -0.47 0.43 -0.00000319 -0.00017697 0.00000241 -0.47 -26.03 0.35 0.00000291 0.00000241 -0.00041701 0.43 0.35 -61.34 Entering Dynamics; it = 5 time = 0.00968 pico-seconds new lattice vectors (alat unit) : 0.999976155 -0.000011020 0.000009724 -0.499997621 0.865925051 -0.000001536 0.000015880 0.000006272 1.632482183 new unit-cell volume = 287.2184 (a.u.)^3 new positions in cryst coord Al 0.322193309 0.670105843 -0.007675436 Al 0.677907518 0.330087464 0.505521582 N 0.338232242 0.653670197 0.372601579 N 0.661573531 0.345957431 0.881547444 new positions in cart coord (alat unit) Al -0.012865823 0.580257838 -0.012527909 Al 0.512856434 0.285826704 0.825261061 N 0.011396551 0.566028008 0.608267724 N 0.488593862 0.299571444 1.439116397 Ekin = 0.00475081 Ry T = 139.6 K Etot = -65.13903257 new unit-cell volume = 287.21841 a.u.^3 ( 42.56138 Ang^3 ) CELL_PARAMETERS (alat= 5.87893800) 0.999976155 -0.000011020 0.000009724 -0.499997621 0.865925051 -0.000001536 0.000015880 0.000006272 1.632482183 ATOMIC_POSITIONS (crystal) Al 0.322193309 0.670105843 -0.007675436 Al 0.677907518 0.330087464 0.505521582 N 0.338232242 0.653670197 0.372601579 N 0.661573531 0.345957431 0.881547444 second order wave-functions extrapolation second order charge density extrapolation NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( -0.0000015 -0.0000006 0.1531410), wk = 0.0625000 k( 3) = ( 0.0000030 0.0000012 -0.3062821), wk = 0.0312500 k( 4) = ( 0.0000032 0.2887104 -0.0000011), wk = 0.0625000 k( 5) = ( 0.0000017 0.2887098 0.1531399), wk = 0.0625000 k( 6) = ( 0.0000062 0.2887116 -0.3062832), wk = 0.0625000 k( 7) = ( 0.0000047 0.2887110 -0.1531421), wk = 0.0625000 k( 8) = ( -0.0000064 -0.5774209 0.0000022), wk = 0.0312500 k( 9) = ( -0.0000079 -0.5774214 0.1531432), wk = 0.0625000 k( 10) = ( -0.0000034 -0.5774197 -0.3062798), wk = 0.0312500 k( 11) = ( 0.2500076 0.1443580 -0.0000030), wk = 0.0625000 k( 12) = ( 0.2500061 0.1443574 0.1531380), wk = 0.0625000 k( 13) = ( 0.2500105 0.1443591 -0.3062850), wk = 0.0625000 k( 14) = ( 0.2500090 0.1443586 -0.1531440), wk = 0.0625000 k( 15) = ( 0.2500107 0.4330684 -0.0000041), wk = 0.0625000 k( 16) = ( 0.2500092 0.4330678 0.1531369), wk = 0.0625000 k( 17) = ( 0.2500137 0.4330696 -0.3062862), wk = 0.0625000 k( 18) = ( 0.2500122 0.4330690 -0.1531451), wk = 0.0625000 k( 19) = ( 0.2500012 -0.4330629 -0.0000008), wk = 0.0625000 k( 20) = ( 0.2499997 -0.4330635 0.1531403), wk = 0.0625000 k( 21) = ( 0.2500042 -0.4330617 -0.3062828), wk = 0.0625000 k( 22) = ( 0.2500027 -0.4330623 -0.1531418), wk = 0.0625000 k( 23) = ( 0.2500044 -0.1443525 -0.0000019), wk = 0.0625000 k( 24) = ( 0.2500029 -0.1443530 0.1531392), wk = 0.0625000 k( 25) = ( 0.2500073 -0.1443513 -0.3062839), wk = 0.0625000 k( 26) = ( 0.2500059 -0.1443519 -0.1531429), wk = 0.0625000 k( 27) = ( -0.5000151 -0.2887159 0.0000060), wk = 0.0312500 k( 28) = ( -0.5000166 -0.2887165 0.1531470), wk = 0.0625000 k( 29) = ( -0.5000121 -0.2887148 -0.3062761), wk = 0.0312500 k( 30) = ( -0.5000119 -0.0000055 0.0000049), wk = 0.0625000 k( 31) = ( -0.5000134 -0.0000061 0.1531459), wk = 0.0625000 k( 32) = ( -0.5000089 -0.0000043 -0.3062772), wk = 0.0625000 k( 33) = ( -0.5000104 -0.0000049 -0.1531362), wk = 0.0625000 k( 34) = ( -0.5000215 -0.8661368 0.0000082), wk = 0.0312500 k( 35) = ( -0.5000230 -0.8661374 0.1531492), wk = 0.0625000 k( 36) = ( -0.5000185 -0.8661356 -0.3062739), wk = 0.0312500 extrapolated charge 15.99690, renormalised to 16.00000 total cpu time spent up to now is 49.46 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.4 total cpu time spent up to now is 51.25 secs total energy = -65.14278373 Ry Harris-Foulkes estimate = -65.14371773 Ry estimated scf accuracy < 0.00000292 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 3.1 total cpu time spent up to now is 52.42 secs total energy = -65.14278575 Ry Harris-Foulkes estimate = -65.14278857 Ry estimated scf accuracy < 0.00000765 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 2.4 total cpu time spent up to now is 53.37 secs total energy = -65.14278640 Ry Harris-Foulkes estimate = -65.14278654 Ry estimated scf accuracy < 0.00000056 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 1.4 total cpu time spent up to now is 54.10 secs total energy = -65.14278635 Ry Harris-Foulkes estimate = -65.14278644 Ry estimated scf accuracy < 0.00000019 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.1 total cpu time spent up to now is 55.01 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1761 PWs) bands (ev): -8.2090 -6.1148 0.9211 5.9996 6.1341 6.8540 6.8833 6.9828 k = 0.0000 0.0000 0.1531 ( 1726 PWs) bands (ev): -7.9961 -6.5091 1.6954 5.6328 6.0651 6.1829 6.8266 6.9162 k = 0.0000 0.0000-0.3063 ( 1738 PWs) bands (ev): -7.5826 -7.0860 3.4153 3.6367 6.1329 6.2338 6.7512 6.8514 k = 0.0000 0.2887 0.0000 ( 1725 PWs) bands (ev): -7.4730 -5.7111 1.8338 3.4696 4.6412 5.3667 6.4954 6.6159 k = 0.0000 0.2887 0.1531 ( 1719 PWs) bands (ev): -7.2880 -6.0100 2.2053 3.6239 4.4148 5.4746 6.2657 6.4561 k = 0.0000 0.2887-0.3063 ( 1716 PWs) bands (ev): -6.9529 -6.4517 2.8857 3.0852 5.1962 5.3542 5.6511 6.2472 k = 0.0000 0.2887-0.1531 ( 1719 PWs) bands (ev): -7.2886 -6.0087 2.1800 3.6285 4.4702 5.4796 6.2271 6.4618 k = 0.0000-0.5774 0.0000 ( 1694 PWs) bands (ev): -6.3443 -5.4328 1.4037 2.9145 3.5119 4.8650 5.3266 6.2970 k = 0.0000-0.5774 0.1531 ( 1708 PWs) bands (ev): -6.2534 -5.5119 1.2282 2.2605 4.2499 5.0019 5.7908 6.0937 k = 0.0000-0.5774-0.3063 ( 1720 PWs) bands (ev): -6.1320 -5.6224 1.2414 1.6537 5.2004 5.4032 5.5384 5.8230 k = 0.2500 0.1444 0.0000 ( 1725 PWs) bands (ev): -7.4681 -5.7157 1.8408 3.4543 4.5489 5.4462 6.4700 6.6902 k = 0.2500 0.1444 0.1531 ( 1719 PWs) bands (ev): -7.2845 -6.0105 2.1646 3.6084 4.4060 5.5588 6.2242 6.5351 k = 0.2500 0.1444-0.3063 ( 1716 PWs) bands (ev): -6.9509 -6.4495 2.8351 3.0427 5.2060 5.3551 5.7280 6.3238 k = 0.2500 0.1444-0.1531 ( 1719 PWs) bands (ev): -7.2839 -6.0117 2.1876 3.6103 4.3456 5.5537 6.2636 6.5309 k = 0.2500 0.4331 0.0000 ( 1713 PWs) bands (ev): -6.4038 -5.3936 2.2539 2.9173 3.3827 4.1751 5.1711 5.6000 k = 0.2500 0.4331 0.1531 ( 1715 PWs) bands (ev): -6.3006 -5.4986 2.0795 2.4311 3.7791 4.4342 4.9277 6.0738 k = 0.2500 0.4331-0.3063 ( 1718 PWs) bands (ev): -6.1556 -5.6464 1.9022 2.2786 3.7601 4.2300 5.8816 5.9285 k = 0.2500 0.4331-0.1531 ( 1715 PWs) bands (ev): -6.3007 -5.4986 2.0755 2.4369 3.7745 4.4318 4.9342 6.0733 k = 0.2500-0.4331 0.0000 ( 1713 PWs) bands (ev): -6.3878 -5.4209 2.3306 2.9471 3.4154 4.0778 5.1764 5.5052 k = 0.2500-0.4331 0.1531 ( 1715 PWs) bands (ev): -6.2907 -5.5142 2.0680 2.4795 3.7185 4.4974 4.9335 6.0196 k = 0.2500-0.4331-0.3063 ( 1718 PWs) bands (ev): -6.1559 -5.6465 1.8847 2.2522 3.7779 4.2638 5.8983 5.9367 k = 0.2500-0.4331-0.1531 ( 1715 PWs) bands (ev): -6.2896 -5.5159 2.1000 2.4460 3.7208 4.4926 4.9402 6.0136 k = 0.2500-0.1444 0.0000 ( 1725 PWs) bands (ev): -7.4636 -5.7269 1.8508 3.5271 4.5260 5.4329 6.4232 6.6478 k = 0.2500-0.1444 0.1531 ( 1719 PWs) bands (ev): -7.2812 -6.0174 2.1580 3.7007 4.3136 5.5407 6.2851 6.4993 k = 0.2500-0.1444-0.3063 ( 1716 PWs) bands (ev): -6.9512 -6.4497 2.8059 3.0092 5.2822 5.4392 5.6989 6.2993 k = 0.2500-0.1444-0.1531 ( 1719 PWs) bands (ev): -7.2807 -6.0182 2.1678 3.6065 4.4405 5.5422 6.2434 6.4959 k =-0.5000-0.2887 0.0000 ( 1694 PWs) bands (ev): -6.3120 -5.4678 1.4344 2.8004 3.5773 4.9319 5.2163 6.3696 k =-0.5000-0.2887 0.1531 ( 1708 PWs) bands (ev): -6.2306 -5.5299 1.2220 2.1623 4.3257 5.0726 5.7273 6.1662 k =-0.5000-0.2887-0.3063 ( 1720 PWs) bands (ev): -6.1260 -5.6159 1.1833 1.5920 5.2690 5.4563 5.5808 5.8955 k =-0.5000 0.0000 0.0000 ( 1713 PWs) bands (ev): -6.3738 -5.4358 2.3318 2.9242 3.4394 4.0504 5.2506 5.4574 k =-0.5000 0.0000 0.1531 ( 1715 PWs) bands (ev): -6.2795 -5.5234 2.0622 2.4212 3.7423 4.5090 5.0142 5.9820 k =-0.5000 0.0000-0.3063 ( 1718 PWs) bands (ev): -6.1531 -5.6434 1.8322 2.1998 3.8400 4.3241 5.9120 5.9453 k =-0.5000 0.0000-0.1531 ( 1715 PWs) bands (ev): -6.2805 -5.5219 2.0353 2.4491 3.7408 4.5173 5.0022 5.9886 k =-0.5000-0.8661 0.0000 ( 1694 PWs) bands (ev): -6.2652 -5.5396 1.5908 2.6959 3.7237 4.9146 4.9758 6.3472 k =-0.5000-0.8661 0.1531 ( 1708 PWs) bands (ev): -6.2018 -5.5719 1.3005 2.0675 4.4992 5.0553 5.5951 6.1414 k =-0.5000-0.8661-0.3063 ( 1720 PWs) bands (ev): -6.1267 -5.6162 1.1620 1.5591 5.2718 5.5526 5.6707 5.8599 ! total energy = -65.14278641 Ry Harris-Foulkes estimate = -65.14278641 Ry estimated scf accuracy < 4.6E-09 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00871888 0.01056227 0.03657849 atom 2 type 1 force = -0.00858333 -0.00823228 -0.03915830 atom 3 type 2 force = -0.00402666 0.01522322 0.02497239 atom 4 type 2 force = 0.00389111 -0.01755322 -0.02239257 Total force = 0.069976 Total SCF correction = 0.000019 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -26.04 0.00007666 -0.00000236 0.00000356 11.28 -0.35 0.52 -0.00000236 -0.00017078 0.00000191 -0.35 -25.12 0.28 0.00000356 0.00000191 -0.00043693 0.52 0.28 -64.27 Entering Dynamics; it = 6 time = 0.01210 pico-seconds new lattice vectors (alat unit) : 0.999982045 -0.000015618 0.000013693 -0.500004548 0.865877696 -0.000002601 0.000022361 0.000008005 1.632249391 new unit-cell volume = 287.1627 (a.u.)^3 new positions in cryst coord Al 0.320565490 0.671326536 -0.008372669 Al 0.679616081 0.329018248 0.505528159 N 0.339627256 0.652494225 0.373618672 N 0.660022979 0.346841607 0.881860780 new positions in cart coord (alat unit) Al -0.015106774 0.581281601 -0.013663641 Al 0.515104562 0.284882996 0.825156480 N 0.013379432 0.564977883 0.609841803 N 0.486608467 0.300319163 1.439424857 Ekin = 0.00374735 Ry T = 127.5 K Etot = -65.13903906 new unit-cell volume = 287.16268 a.u.^3 ( 42.55312 Ang^3 ) CELL_PARAMETERS (alat= 5.87893800) 0.999982045 -0.000015618 0.000013693 -0.500004548 0.865877696 -0.000002601 0.000022361 0.000008005 1.632249391 ATOMIC_POSITIONS (crystal) Al 0.320565490 0.671326536 -0.008372669 Al 0.679616081 0.329018248 0.505528159 N 0.339627256 0.652494225 0.373618672 N 0.660022979 0.346841607 0.881860780 second order wave-functions extrapolation second order charge density extrapolation NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( -0.0000021 -0.0000008 0.1531629), wk = 0.0625000 k( 3) = ( 0.0000042 0.0000015 -0.3063257), wk = 0.0312500 k( 4) = ( 0.0000045 0.2887270 -0.0000014), wk = 0.0625000 k( 5) = ( 0.0000024 0.2887262 0.1531615), wk = 0.0625000 k( 6) = ( 0.0000087 0.2887285 -0.3063272), wk = 0.0625000 k( 7) = ( 0.0000066 0.2887277 -0.1531643), wk = 0.0625000 k( 8) = ( -0.0000090 -0.5774540 0.0000028), wk = 0.0312500 k( 9) = ( -0.0000111 -0.5774547 0.1531657), wk = 0.0625000 k( 10) = ( -0.0000048 -0.5774525 -0.3063229), wk = 0.0312500 k( 11) = ( 0.2500067 0.1443674 -0.0000041), wk = 0.0625000 k( 12) = ( 0.2500046 0.1443666 0.1531587), wk = 0.0625000 k( 13) = ( 0.2500109 0.1443689 -0.3063299), wk = 0.0625000 k( 14) = ( 0.2500088 0.1443681 -0.1531670), wk = 0.0625000 k( 15) = ( 0.2500113 0.4330944 -0.0000055), wk = 0.0625000 k( 16) = ( 0.2500092 0.4330936 0.1531573), wk = 0.0625000 k( 17) = ( 0.2500154 0.4330959 -0.3063313), wk = 0.0625000 k( 18) = ( 0.2500134 0.4330951 -0.1531684), wk = 0.0625000 k( 19) = ( 0.2499977 -0.4330866 -0.0000013), wk = 0.0625000 k( 20) = ( 0.2499956 -0.4330873 0.1531616), wk = 0.0625000 k( 21) = ( 0.2500019 -0.4330851 -0.3063270), wk = 0.0625000 k( 22) = ( 0.2499998 -0.4330858 -0.1531642), wk = 0.0625000 k( 23) = ( 0.2500022 -0.1443596 -0.0000027), wk = 0.0625000 k( 24) = ( 0.2500001 -0.1443603 0.1531602), wk = 0.0625000 k( 25) = ( 0.2500064 -0.1443581 -0.3063285), wk = 0.0625000 k( 26) = ( 0.2500043 -0.1443588 -0.1531656), wk = 0.0625000 k( 27) = ( -0.5000135 -0.2887348 0.0000083), wk = 0.0312500 k( 28) = ( -0.5000156 -0.2887355 0.1531711), wk = 0.0625000 k( 29) = ( -0.5000093 -0.2887333 -0.3063175), wk = 0.0312500 k( 30) = ( -0.5000090 -0.0000078 0.0000068), wk = 0.0625000 k( 31) = ( -0.5000111 -0.0000086 0.1531697), wk = 0.0625000 k( 32) = ( -0.5000048 -0.0000063 -0.3063189), wk = 0.0625000 k( 33) = ( -0.5000069 -0.0000071 -0.1531560), wk = 0.0625000 k( 34) = ( -0.5000225 -0.8661888 0.0000111), wk = 0.0312500 k( 35) = ( -0.5000246 -0.8661895 0.1531740), wk = 0.0625000 k( 36) = ( -0.5000183 -0.8661873 -0.3063146), wk = 0.0312500 extrapolated charge 15.99637, renormalised to 16.00000 total cpu time spent up to now is 58.21 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.75E-09, avg # of iterations = 3.0 total cpu time spent up to now is 60.12 secs total energy = -65.14228716 Ry Harris-Foulkes estimate = -65.14337701 Ry estimated scf accuracy < 0.00000114 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 61.31 secs total energy = -65.14228866 Ry Harris-Foulkes estimate = -65.14229031 Ry estimated scf accuracy < 0.00000535 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 62.33 secs total energy = -65.14228859 Ry Harris-Foulkes estimate = -65.14228902 Ry estimated scf accuracy < 0.00000091 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 63.29 secs total energy = -65.14228876 Ry Harris-Foulkes estimate = -65.14228878 Ry estimated scf accuracy < 0.00000006 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 2.3 total cpu time spent up to now is 64.18 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1761 PWs) bands (ev): -8.2109 -6.1113 0.9299 5.9871 6.1208 6.8737 6.8804 6.9911 k = 0.0000 0.0000 0.1532 ( 1726 PWs) bands (ev): -7.9989 -6.5047 1.7048 5.6485 6.0543 6.1686 6.8257 6.9211 k = 0.0000 0.0000-0.3063 ( 1738 PWs) bands (ev): -7.5920 -7.0751 3.4182 3.6584 6.1191 6.2177 6.7535 6.8562 k = 0.0000 0.2887 0.0000 ( 1725 PWs) bands (ev): -7.4753 -5.7060 1.8423 3.4580 4.6439 5.3588 6.5158 6.6181 k = 0.0000 0.2887 0.1532 ( 1719 PWs) bands (ev): -7.2913 -6.0041 2.2136 3.6117 4.4263 5.4642 6.2783 6.4568 k = 0.0000 0.2887-0.3063 ( 1716 PWs) bands (ev): -6.9619 -6.4402 2.8882 3.0918 5.2013 5.3518 5.6417 6.2517 k = 0.0000 0.2887-0.1532 ( 1719 PWs) bands (ev): -7.2919 -6.0029 2.1878 3.6231 4.4713 5.4703 6.2390 6.4663 k = 0.0000-0.5775 0.0000 ( 1694 PWs) bands (ev): -6.3506 -5.4216 1.3908 2.9188 3.5160 4.8583 5.3553 6.2944 k = 0.0000-0.5775 0.1532 ( 1708 PWs) bands (ev): -6.2603 -5.5006 1.2197 2.2669 4.2522 4.9935 5.8123 6.0940 k = 0.0000-0.5775-0.3063 ( 1720 PWs) bands (ev): -6.1407 -5.6100 1.2335 1.6629 5.1830 5.4018 5.5566 5.8320 k = 0.2500 0.1444 0.0000 ( 1725 PWs) bands (ev): -7.4706 -5.7104 1.8491 3.4411 4.5516 5.4383 6.4923 6.6930 k = 0.2500 0.1444 0.1532 ( 1719 PWs) bands (ev): -7.2879 -6.0045 2.1714 3.6039 4.4062 5.5494 6.2367 6.5402 k = 0.2500 0.1444-0.3063 ( 1716 PWs) bands (ev): -6.9600 -6.4381 2.8382 3.0492 5.2115 5.3511 5.7169 6.3308 k = 0.2500 0.1444-0.1532 ( 1719 PWs) bands (ev): -7.2873 -6.0058 2.1966 3.5960 4.3564 5.5432 6.2770 6.5334 k = 0.2500 0.4331 0.0000 ( 1713 PWs) bands (ev): -6.4096 -5.3829 2.2367 2.9148 3.3884 4.1818 5.1678 5.6293 k = 0.2500 0.4331 0.1532 ( 1715 PWs) bands (ev): -6.3071 -5.4880 2.0700 2.4342 3.7809 4.4317 4.9300 6.0951 k = 0.2500 0.4331-0.3063 ( 1718 PWs) bands (ev): -6.1644 -5.6340 1.8974 2.2886 3.7475 4.2301 5.8888 5.9420 k = 0.2500 0.4331-0.1532 ( 1715 PWs) bands (ev): -6.3071 -5.4880 2.0671 2.4393 3.7760 4.4284 4.9370 6.0949 k = 0.2500-0.4331 0.0000 ( 1713 PWs) bands (ev): -6.3911 -5.4147 2.3249 2.9502 3.4260 4.0689 5.1742 5.5188 k = 0.2500-0.4331 0.1532 ( 1715 PWs) bands (ev): -6.2956 -5.5060 2.0588 2.4884 3.7096 4.5069 4.9350 6.0323 k = 0.2500-0.4331-0.3063 ( 1718 PWs) bands (ev): -6.1648 -5.6342 1.8768 2.2571 3.7676 4.2705 5.9055 5.9545 k = 0.2500-0.4331-0.1532 ( 1715 PWs) bands (ev): -6.2944 -5.5078 2.0935 2.4517 3.7119 4.5000 4.9452 6.0253 k = 0.2500-0.1444 0.0000 ( 1725 PWs) bands (ev): -7.4653 -5.7235 1.8606 3.5257 4.5249 5.4221 6.4389 6.6432 k = 0.2500-0.1444 0.1532 ( 1719 PWs) bands (ev): -7.2842 -6.0124 2.1613 3.7027 4.3182 5.5282 6.3010 6.4971 k = 0.2500-0.1444-0.3063 ( 1716 PWs) bands (ev): -6.9604 -6.4383 2.8044 3.0095 5.3008 5.4499 5.6817 6.3020 k = 0.2500-0.1444-0.1532 ( 1719 PWs) bands (ev): -7.2835 -6.0135 2.1756 3.5998 4.4476 5.5296 6.2609 6.4937 k =-0.5000-0.2887 0.0000 ( 1694 PWs) bands (ev): -6.3199 -5.4548 1.4182 2.8067 3.5782 4.9259 5.2491 6.3684 k =-0.5000-0.2887 0.1532 ( 1708 PWs) bands (ev): -6.2386 -5.5176 1.2116 2.1701 4.3246 5.0645 5.7515 6.1682 k =-0.5000-0.2887-0.3063 ( 1720 PWs) bands (ev): -6.1349 -5.6035 1.1763 1.6004 5.2517 5.4531 5.5979 5.9063 k =-0.5000 0.0000 0.0000 ( 1713 PWs) bands (ev): -6.3777 -5.4289 2.3244 2.9273 3.4495 4.0423 5.2486 5.4729 k =-0.5000 0.0000 0.1532 ( 1715 PWs) bands (ev): -6.2848 -5.5150 2.0566 2.4254 3.7342 4.5153 5.0192 5.9948 k =-0.5000 0.0000-0.3063 ( 1718 PWs) bands (ev): -6.1621 -5.6311 1.8253 2.2045 3.8286 4.3311 5.9186 5.9636 k =-0.5000 0.0000-0.1532 ( 1715 PWs) bands (ev): -6.2860 -5.5132 2.0260 2.4574 3.7322 4.5273 5.0028 6.0025 k =-0.5000-0.8662 0.0000 ( 1694 PWs) bands (ev): -6.2660 -5.5379 1.6005 2.6837 3.7500 4.9053 4.9675 6.3434 k =-0.5000-0.8662 0.1532 ( 1708 PWs) bands (ev): -6.2058 -5.5657 1.3030 2.0591 4.5285 5.0440 5.5957 6.1394 k =-0.5000-0.8662-0.3063 ( 1720 PWs) bands (ev): -6.1357 -5.6037 1.1515 1.5613 5.2556 5.5673 5.7021 5.8634 ! total energy = -65.14228877 Ry Harris-Foulkes estimate = -65.14228877 Ry estimated scf accuracy < 4.5E-10 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01027734 0.00975081 0.04043130 atom 2 type 1 force = -0.01010088 -0.00809318 -0.03837379 atom 3 type 2 force = -0.00478755 0.01605062 0.02105005 atom 4 type 2 force = 0.00461110 -0.01770825 -0.02310756 Total force = 0.071189 Total SCF correction = 0.000008 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -25.82 0.00008873 -0.00000139 0.00000368 13.05 -0.20 0.54 -0.00000139 -0.00015967 0.00000043 -0.20 -23.49 0.06 0.00000368 0.00000043 -0.00045554 0.54 0.06 -67.01 Entering Dynamics; it = 7 time = 0.01452 pico-seconds new lattice vectors (alat unit) : 0.999994928 -0.000020772 0.000018139 -0.500015453 0.865821580 -0.000003972 0.000029620 0.000009611 1.631967306 new unit-cell volume = 287.0973 (a.u.)^3 new positions in cryst coord Al 0.319212877 0.672742102 -0.008641722 Al 0.681069064 0.327787288 0.505128135 N 0.341171415 0.651935620 0.375065724 N 0.658285475 0.347044603 0.881702587 new positions in cart coord (alat unit) Al -0.017170445 0.582467916 -0.014099889 Al 0.517181863 0.283796016 0.824363653 N 0.015202910 0.564456447 0.612098598 N 0.484780588 0.300473507 1.438920357 Ekin = 0.00324642 Ry T = 117.6 K Etot = -65.13904235 new unit-cell volume = 287.09729 a.u.^3 ( 42.54343 Ang^3 ) CELL_PARAMETERS (alat= 5.87893800) 0.999994928 -0.000020772 0.000018139 -0.500015453 0.865821580 -0.000003972 0.000029620 0.000009611 1.631967306 ATOMIC_POSITIONS (crystal) Al 0.319212877 0.672742102 -0.008641722 Al 0.681069064 0.327787288 0.505128135 N 0.341171415 0.651935620 0.375065724 N 0.658285475 0.347044603 0.881702587 second order wave-functions extrapolation second order charge density extrapolation NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( -0.0000028 -0.0000009 0.1531893), wk = 0.0625000 k( 3) = ( 0.0000056 0.0000018 -0.3063787), wk = 0.0312500 k( 4) = ( 0.0000060 0.2887466 -0.0000017), wk = 0.0625000 k( 5) = ( 0.0000032 0.2887457 0.1531876), wk = 0.0625000 k( 6) = ( 0.0000116 0.2887484 -0.3063804), wk = 0.0625000 k( 7) = ( 0.0000088 0.2887475 -0.1531910), wk = 0.0625000 k( 8) = ( -0.0000120 -0.5774931 0.0000034), wk = 0.0312500 k( 9) = ( -0.0000148 -0.5774940 0.1531927), wk = 0.0625000 k( 10) = ( -0.0000064 -0.5774913 -0.3063753), wk = 0.0312500 k( 11) = ( 0.2500043 0.1443785 -0.0000054), wk = 0.0625000 k( 12) = ( 0.2500015 0.1443776 0.1531840), wk = 0.0625000 k( 13) = ( 0.2500098 0.1443803 -0.3063841), wk = 0.0625000 k( 14) = ( 0.2500070 0.1443794 -0.1531947), wk = 0.0625000 k( 15) = ( 0.2500103 0.4331250 -0.0000071), wk = 0.0625000 k( 16) = ( 0.2500075 0.4331241 0.1531823), wk = 0.0625000 k( 17) = ( 0.2500158 0.4331268 -0.3063858), wk = 0.0625000 k( 18) = ( 0.2500130 0.4331259 -0.1531964), wk = 0.0625000 k( 19) = ( 0.2499923 -0.4331146 -0.0000020), wk = 0.0625000 k( 20) = ( 0.2499895 -0.4331155 0.1531874), wk = 0.0625000 k( 21) = ( 0.2499978 -0.4331128 -0.3063807), wk = 0.0625000 k( 22) = ( 0.2499951 -0.4331137 -0.1531913), wk = 0.0625000 k( 23) = ( 0.2499983 -0.1443681 -0.0000037), wk = 0.0625000 k( 24) = ( 0.2499955 -0.1443690 0.1531857), wk = 0.0625000 k( 25) = ( 0.2500038 -0.1443663 -0.3063824), wk = 0.0625000 k( 26) = ( 0.2500010 -0.1443672 -0.1531930), wk = 0.0625000 k( 27) = ( -0.5000085 -0.2887569 0.0000108), wk = 0.0312500 k( 28) = ( -0.5000113 -0.2887578 0.1532001), wk = 0.0625000 k( 29) = ( -0.5000030 -0.2887551 -0.3063679), wk = 0.0312500 k( 30) = ( -0.5000025 -0.0000104 0.0000091), wk = 0.0625000 k( 31) = ( -0.5000053 -0.0000113 0.1531984), wk = 0.0625000 k( 32) = ( -0.4999970 -0.0000086 -0.3063696), wk = 0.0625000 k( 33) = ( -0.4999998 -0.0000095 -0.1531803), wk = 0.0625000 k( 34) = ( -0.5000205 -0.8662501 0.0000142), wk = 0.0312500 k( 35) = ( -0.5000233 -0.8662510 0.1532035), wk = 0.0625000 k( 36) = ( -0.5000150 -0.8662483 -0.3063645), wk = 0.0312500 extrapolated charge 15.99583, renormalised to 16.00000 total cpu time spent up to now is 67.37 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 2.1 total cpu time spent up to now is 69.07 secs total energy = -65.14230519 Ry Harris-Foulkes estimate = -65.14355931 Ry estimated scf accuracy < 0.00000349 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 3.1 total cpu time spent up to now is 70.23 secs total energy = -65.14230824 Ry Harris-Foulkes estimate = -65.14231199 Ry estimated scf accuracy < 0.00001059 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.1 total cpu time spent up to now is 71.19 secs total energy = -65.14230878 Ry Harris-Foulkes estimate = -65.14230918 Ry estimated scf accuracy < 0.00000107 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 72.02 secs total energy = -65.14230886 Ry Harris-Foulkes estimate = -65.14230890 Ry estimated scf accuracy < 0.00000009 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-10, avg # of iterations = 2.9 total cpu time spent up to now is 73.07 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1761 PWs) bands (ev): -8.2087 -6.1120 0.9402 5.9944 6.1182 6.8588 6.8950 6.9848 k = 0.0000 0.0000 0.1532 ( 1726 PWs) bands (ev): -7.9962 -6.5059 1.7156 5.6641 6.0655 6.1667 6.8089 6.9068 k = 0.0000 0.0000-0.3064 ( 1738 PWs) bands (ev): -7.5855 -7.0799 3.4278 3.6748 6.1304 6.2183 6.7382 6.8366 k = 0.0000 0.2887 0.0000 ( 1725 PWs) bands (ev): -7.4724 -5.7062 1.8528 3.4552 4.6327 5.3651 6.5308 6.6157 k = 0.0000 0.2887 0.1532 ( 1719 PWs) bands (ev): -7.2878 -6.0049 2.2211 3.6097 4.4268 5.4707 6.2878 6.4489 k = 0.0000 0.2887-0.3064 ( 1716 PWs) bands (ev): -6.9548 -6.4446 2.8972 3.0911 5.2122 5.3423 5.6563 6.2395 k = 0.0000 0.2887-0.1532 ( 1719 PWs) bands (ev): -7.2883 -6.0038 2.1979 3.6262 4.4568 5.4776 6.2500 6.4625 k = 0.0000-0.5775 0.0000 ( 1694 PWs) bands (ev): -6.3456 -5.4220 1.3871 2.9100 3.5263 4.8635 5.3748 6.2867 k = 0.0000-0.5775 0.1532 ( 1708 PWs) bands (ev): -6.2543 -5.5020 1.2183 2.2617 4.2602 4.9994 5.8286 6.0866 k = 0.0000-0.5775-0.3064 ( 1720 PWs) bands (ev): -6.1326 -5.6136 1.2362 1.6558 5.1878 5.4058 5.5756 5.8259 k = 0.2500 0.1444 0.0000 ( 1725 PWs) bands (ev): -7.4683 -5.7100 1.8586 3.4380 4.5474 5.4379 6.5136 6.6846 k = 0.2500 0.1444 0.1532 ( 1719 PWs) bands (ev): -7.2849 -6.0051 2.1818 3.6100 4.3955 5.5499 6.2487 6.5312 k = 0.2500 0.1444-0.3064 ( 1716 PWs) bands (ev): -6.9532 -6.4427 2.8525 3.0516 5.2210 5.3390 5.7230 6.3158 k = 0.2500 0.1444-0.1532 ( 1719 PWs) bands (ev): -7.2842 -6.0064 2.2068 3.5925 4.3612 5.5430 6.2878 6.5216 k = 0.2500 0.4331 0.0000 ( 1713 PWs) bands (ev): -6.4065 -5.3813 2.2297 2.9080 3.3961 4.1897 5.1586 5.6550 k = 0.2500 0.4331 0.1532 ( 1715 PWs) bands (ev): -6.3027 -5.4881 2.0725 2.4279 3.7894 4.4281 4.9280 6.1132 k = 0.2500 0.4331-0.3064 ( 1718 PWs) bands (ev): -6.1568 -5.6379 1.9043 2.2854 3.7532 4.2170 5.8945 5.9548 k = 0.2500 0.4331-0.1532 ( 1715 PWs) bands (ev): -6.3026 -5.4883 2.0711 2.4316 3.7851 4.4238 4.9346 6.1137 k = 0.2500-0.4331 0.0000 ( 1713 PWs) bands (ev): -6.3852 -5.4176 2.3293 2.9484 3.4387 4.0606 5.1668 5.5298 k = 0.2500-0.4331 0.1532 ( 1715 PWs) bands (ev): -6.2894 -5.5090 2.0619 2.4869 3.7081 4.5148 4.9318 6.0422 k = 0.2500-0.4331-0.3064 ( 1718 PWs) bands (ev): -6.1573 -5.6381 1.8809 2.2496 3.7753 4.2631 5.9107 5.9723 k = 0.2500-0.4331-0.1532 ( 1715 PWs) bands (ev): -6.2882 -5.5108 2.0977 2.4488 3.7102 4.5055 4.9455 6.0350 k = 0.2500-0.1444 0.0000 ( 1725 PWs) bands (ev): -7.4623 -5.7249 1.8716 3.5346 4.5161 5.4192 6.4548 6.6265 k = 0.2500-0.1444 0.1532 ( 1719 PWs) bands (ev): -7.2806 -6.0140 2.1677 3.7126 4.3182 5.5262 6.3133 6.4801 k = 0.2500-0.1444-0.3064 ( 1716 PWs) bands (ev): -6.9537 -6.4429 2.8144 3.0060 5.3234 5.4513 5.6822 6.2826 k = 0.2500-0.1444-0.1532 ( 1719 PWs) bands (ev): -7.2799 -6.0151 2.1850 3.6066 4.4420 5.5274 6.2790 6.4767 k =-0.5000-0.2888 0.0000 ( 1694 PWs) bands (ev): -6.3189 -5.4507 1.4078 2.8090 3.5793 4.9261 5.2836 6.3574 k =-0.5000-0.2888 0.1532 ( 1708 PWs) bands (ev): -6.2354 -5.5167 1.2089 2.1743 4.3220 5.0648 5.7763 6.1575 k =-0.5000-0.2888-0.3064 ( 1720 PWs) bands (ev): -6.1277 -5.6077 1.1850 1.5976 5.2505 5.4502 5.6116 5.8964 k =-0.5000 0.0000 0.0000 ( 1713 PWs) bands (ev): -6.3736 -5.4299 2.3272 2.9252 3.4593 4.0386 5.2359 5.4906 k =-0.5000 0.0000 0.1532 ( 1715 PWs) bands (ev): -6.2797 -5.5170 2.0650 2.4220 3.7322 4.5179 5.0137 6.0090 k =-0.5000 0.0000-0.3064 ( 1718 PWs) bands (ev): -6.1549 -5.6353 1.8350 2.2009 3.8298 4.3192 5.9219 5.9808 k =-0.5000 0.0000-0.1532 ( 1715 PWs) bands (ev): -6.2809 -5.5152 2.0318 2.4570 3.7295 4.5339 4.9933 6.0167 k =-0.5000-0.8663 0.0000 ( 1694 PWs) bands (ev): -6.2568 -5.5458 1.6160 2.6674 3.7741 4.9026 4.9639 6.3293 k =-0.5000-0.8663 0.1532 ( 1708 PWs) bands (ev): -6.1974 -5.5720 1.3136 2.0470 4.5535 5.0415 5.5990 6.1248 k =-0.5000-0.8662-0.3064 ( 1720 PWs) bands (ev): -6.1285 -5.6078 1.1569 1.5530 5.2567 5.5812 5.7285 5.8455 ! total energy = -65.14230889 Ry Harris-Foulkes estimate = -65.14230890 Ry estimated scf accuracy < 7.3E-09 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01167684 0.00759854 0.04167340 atom 2 type 1 force = -0.01147951 -0.00727357 -0.03525273 atom 3 type 2 force = -0.00550192 0.01600847 0.01502197 atom 4 type 2 force = 0.00530459 -0.01633344 -0.02144263 Total force = 0.068008 Total SCF correction = 0.000031 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -25.43 0.00008805 -0.00000057 0.00000315 12.95 -0.08 0.46 -0.00000057 -0.00013956 -0.00000186 -0.08 -20.53 -0.27 0.00000315 -0.00000186 -0.00046707 0.46 -0.27 -68.71 Entering Dynamics; it = 8 time = 0.01694 pico-seconds new lattice vectors (alat unit) : 1.000014603 -0.000026352 0.000022891 -0.500030123 0.865757822 -0.000005555 0.000037381 0.000011107 1.631634906 new unit-cell volume = 287.0224 (a.u.)^3 new positions in cryst coord Al 0.318138223 0.674309618 -0.008469224 Al 0.682250769 0.326410897 0.504354351 N 0.342840153 0.651992873 0.376819989 N 0.656410522 0.346619181 0.881106595 new positions in cart coord (alat unit) Al -0.019032568 0.583780348 -0.013815145 Al 0.519064304 0.282580411 0.822935968 N 0.016843169 0.564463080 0.614836874 N 0.483133012 0.300080755 1.437657377 Ekin = 0.00326761 Ry T = 110.6 K Etot = -65.13904129 new unit-cell volume = 287.02239 a.u.^3 ( 42.53233 Ang^3 ) CELL_PARAMETERS (alat= 5.87893800) 1.000014603 -0.000026352 0.000022891 -0.500030123 0.865757822 -0.000005555 0.000037381 0.000011107 1.631634906 ATOMIC_POSITIONS (crystal) Al 0.318138223 0.674309618 -0.008469224 Al 0.682250769 0.326410897 0.504354351 N 0.342840153 0.651992873 0.376819989 N 0.656410522 0.346619181 0.881106595 second order wave-functions extrapolation second order charge density extrapolation NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( -0.0000035 -0.0000010 0.1532206), wk = 0.0625000 k( 3) = ( 0.0000070 0.0000021 -0.3064411), wk = 0.0312500 k( 4) = ( 0.0000076 0.2887688 -0.0000020), wk = 0.0625000 k( 5) = ( 0.0000041 0.2887677 0.1532186), wk = 0.0625000 k( 6) = ( 0.0000146 0.2887708 -0.3064431), wk = 0.0625000 k( 7) = ( 0.0000111 0.2887698 -0.1532225), wk = 0.0625000 k( 8) = ( -0.0000152 -0.5775375 0.0000039), wk = 0.0312500 k( 9) = ( -0.0000187 -0.5775385 0.1532245), wk = 0.0625000 k( 10) = ( -0.0000082 -0.5775354 -0.3064372), wk = 0.0312500 k( 11) = ( 0.2500002 0.1443910 -0.0000067), wk = 0.0625000 k( 12) = ( 0.2499966 0.1443899 0.1532138), wk = 0.0625000 k( 13) = ( 0.2500072 0.1443931 -0.3064478), wk = 0.0625000 k( 14) = ( 0.2500037 0.1443920 -0.1532273), wk = 0.0625000 k( 15) = ( 0.2500078 0.4331597 -0.0000087), wk = 0.0625000 k( 16) = ( 0.2500043 0.4331587 0.1532119), wk = 0.0625000 k( 17) = ( 0.2500148 0.4331618 -0.3064498), wk = 0.0625000 k( 18) = ( 0.2500113 0.4331608 -0.1532292), wk = 0.0625000 k( 19) = ( 0.2499849 -0.4331465 -0.0000028), wk = 0.0625000 k( 20) = ( 0.2499814 -0.4331476 0.1532178), wk = 0.0625000 k( 21) = ( 0.2499919 -0.4331445 -0.3064439), wk = 0.0625000 k( 22) = ( 0.2499884 -0.4331455 -0.1532233), wk = 0.0625000 k( 23) = ( 0.2499925 -0.1443778 -0.0000047), wk = 0.0625000 k( 24) = ( 0.2499890 -0.1443788 0.1532158), wk = 0.0625000 k( 25) = ( 0.2499996 -0.1443757 -0.3064458), wk = 0.0625000 k( 26) = ( 0.2499961 -0.1443767 -0.1532253), wk = 0.0625000 k( 27) = ( -0.5000003 -0.2887819 0.0000134), wk = 0.0312500 k( 28) = ( -0.5000038 -0.2887830 0.1532340), wk = 0.0625000 k( 29) = ( -0.4999933 -0.2887798 -0.3064277), wk = 0.0312500 k( 30) = ( -0.4999927 -0.0000132 0.0000115), wk = 0.0625000 k( 31) = ( -0.4999962 -0.0000142 0.1532320), wk = 0.0625000 k( 32) = ( -0.4999857 -0.0000111 -0.3064296), wk = 0.0625000 k( 33) = ( -0.4999892 -0.0000121 -0.1532091), wk = 0.0625000 k( 34) = ( -0.5000155 -0.8663194 0.0000174), wk = 0.0312500 k( 35) = ( -0.5000190 -0.8663205 0.1532379), wk = 0.0625000 k( 36) = ( -0.5000085 -0.8663173 -0.3064238), wk = 0.0312500 extrapolated charge 15.99532, renormalised to 16.00000 total cpu time spent up to now is 76.26 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 3.0 total cpu time spent up to now is 78.15 secs total energy = -65.14269970 Ry Harris-Foulkes estimate = -65.14410479 Ry estimated scf accuracy < 0.00000098 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 3.6 total cpu time spent up to now is 79.40 secs total energy = -65.14270200 Ry Harris-Foulkes estimate = -65.14270397 Ry estimated scf accuracy < 0.00000744 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 2.5 total cpu time spent up to now is 80.44 secs total energy = -65.14270140 Ry Harris-Foulkes estimate = -65.14270234 Ry estimated scf accuracy < 0.00000193 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 81.49 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1761 PWs) bands (ev): -8.2023 -6.1154 0.9514 6.0197 6.1265 6.8265 6.9099 6.9704 k = 0.0000 0.0000 0.1532 ( 1726 PWs) bands (ev): -7.9879 -6.5109 1.7273 5.6794 6.0973 6.1771 6.7783 6.8783 k = 0.0000 0.0000-0.3064 ( 1738 PWs) bands (ev): -7.5637 -7.0983 3.4436 3.6854 6.1648 6.2367 6.7083 6.7960 k = 0.0000 0.2888 0.0000 ( 1725 PWs) bands (ev): -7.4643 -5.7100 1.8647 3.4612 4.6099 5.3846 6.5390 6.6133 k = 0.0000 0.2888 0.1532 ( 1719 PWs) bands (ev): -7.2776 -6.0105 2.2278 3.6179 4.4176 5.4929 6.2942 6.4363 k = 0.0000 0.2888-0.3064 ( 1716 PWs) bands (ev): -6.9321 -6.4627 2.9122 3.0840 5.2282 5.3282 5.6934 6.2137 k = 0.0000 0.2888-0.1532 ( 1719 PWs) bands (ev): -7.2780 -6.0098 2.2098 3.6378 4.4291 5.5003 6.2601 6.4539 k = 0.0000-0.5775 0.0000 ( 1694 PWs) bands (ev): -6.3297 -5.4320 1.3926 2.8904 3.5424 4.8797 5.3852 6.2768 k = 0.0000-0.5775 0.1532 ( 1708 PWs) bands (ev): -6.2361 -5.5140 1.2241 2.2466 4.2738 5.0185 5.8400 6.0747 k = 0.0000-0.5775-0.3064 ( 1720 PWs) bands (ev): -6.1082 -5.6312 1.2496 1.6339 5.2129 5.4150 5.5954 5.8085 k = 0.2500 0.1444 0.0000 ( 1725 PWs) bands (ev): -7.4613 -5.7128 1.8688 3.4442 4.5386 5.4447 6.5331 6.6688 k = 0.2500 0.1444 0.1532 ( 1719 PWs) bands (ev): -7.2755 -6.0106 2.1953 3.6258 4.3763 5.5599 6.2603 6.5116 k = 0.2500 0.1444-0.3064 ( 1716 PWs) bands (ev): -6.9310 -6.4612 2.8770 3.0511 5.2340 5.3211 5.7463 6.2818 k = 0.2500 0.1444-0.1532 ( 1719 PWs) bands (ev): -7.2749 -6.0117 2.2176 3.5996 4.3614 5.5526 6.2963 6.4992 k = 0.2500 0.4332 0.0000 ( 1713 PWs) bands (ev): -6.3949 -5.3868 2.2326 2.8981 3.4056 4.1998 5.1460 5.6769 k = 0.2500 0.4332 0.1532 ( 1715 PWs) bands (ev): -6.2879 -5.4971 2.0869 2.4129 3.8042 4.4244 4.9235 6.1284 k = 0.2500 0.4332-0.3064 ( 1718 PWs) bands (ev): -6.1331 -5.6561 1.9228 2.2701 3.7765 4.1930 5.8989 5.9679 k = 0.2500 0.4332-0.1532 ( 1715 PWs) bands (ev): -6.2878 -5.4974 2.0873 2.4146 3.8013 4.4190 4.9289 6.1299 k = 0.2500-0.4331 0.0000 ( 1713 PWs) bands (ev): -6.3705 -5.4278 2.3439 2.9425 3.4532 4.0537 5.1566 5.5381 k = 0.2500-0.4331 0.1532 ( 1715 PWs) bands (ev): -6.2722 -5.5213 2.0772 2.4762 3.7136 4.5218 4.9263 6.0495 k = 0.2500-0.4331-0.3064 ( 1718 PWs) bands (ev): -6.1337 -5.6563 1.8965 2.2311 3.8004 4.2434 5.9151 5.9899 k = 0.2500-0.4331-0.1532 ( 1715 PWs) bands (ev): -6.2712 -5.5227 2.1120 2.4385 3.7158 4.5101 4.9430 6.0432 k = 0.2500-0.1444 0.0000 ( 1725 PWs) bands (ev): -7.4545 -5.7294 1.8831 3.5535 4.5018 5.4242 6.4704 6.6006 k = 0.2500-0.1444 0.1532 ( 1719 PWs) bands (ev): -7.2706 -6.0205 2.1771 3.7292 4.3156 5.5346 6.3226 6.4513 k = 0.2500-0.1444-0.3064 ( 1716 PWs) bands (ev): -6.9315 -6.4614 2.8349 2.9997 5.3492 5.4456 5.7003 6.2441 k = 0.2500-0.1444-0.1532 ( 1719 PWs) bands (ev): -7.2700 -6.0215 2.1956 3.6269 4.4254 5.5356 6.2980 6.4482 k =-0.5000-0.2888 0.0000 ( 1694 PWs) bands (ev): -6.3094 -5.4535 1.4030 2.8095 3.5805 4.9323 5.3190 6.3396 k =-0.5000-0.2888 0.1532 ( 1708 PWs) bands (ev): -6.2216 -5.5250 1.2132 2.1765 4.3183 5.0731 5.8013 6.1373 k =-0.5000-0.2888-0.3064 ( 1720 PWs) bands (ev): -6.1046 -5.6265 1.2089 1.5849 5.2650 5.4480 5.6221 5.8689 k =-0.5000 0.0000 0.0000 ( 1713 PWs) bands (ev): -6.3617 -5.4370 2.3394 2.9195 3.4689 4.0399 5.2150 5.5102 k =-0.5000 0.0000 0.1532 ( 1715 PWs) bands (ev): -6.2647 -5.5275 2.0862 2.4126 3.7362 4.5177 4.9996 6.0248 k =-0.5000 0.0000-0.3064 ( 1718 PWs) bands (ev): -6.1320 -5.6541 1.8604 2.1901 3.8436 4.2905 5.9235 5.9965 k =-0.5000 0.0000-0.1532 ( 1715 PWs) bands (ev): -6.2659 -5.5259 2.0519 2.4494 3.7328 4.5376 4.9759 6.0312 k =-0.5000-0.8663 0.0000 ( 1694 PWs) bands (ev): -6.2376 -5.5619 1.6373 2.6488 3.7958 4.9065 4.9648 6.3077 k =-0.5000-0.8663 0.1532 ( 1708 PWs) bands (ev): -6.1769 -5.5888 1.3320 2.0325 4.5743 5.0476 5.6048 6.1003 k =-0.5000-0.8663-0.3064 ( 1720 PWs) bands (ev): -6.1056 -5.6266 1.1774 1.5356 5.2751 5.5951 5.7495 5.8094 ! total energy = -65.14270179 Ry Harris-Foulkes estimate = -65.14270179 Ry estimated scf accuracy < 6.6E-09 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01288356 0.00424887 0.04031092 atom 2 type 1 force = -0.01269435 -0.00567425 -0.03005695 atom 3 type 2 force = -0.00614929 0.01498606 0.00742406 atom 4 type 2 force = 0.00596008 -0.01356068 -0.01767802 Total force = 0.061280 Total SCF correction = 0.000210 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -25.28 0.00007217 -0.00000011 0.00000193 10.62 -0.02 0.28 -0.00000011 -0.00011354 -0.00000458 -0.02 -16.70 -0.67 0.00000193 -0.00000458 -0.00047416 0.28 -0.67 -69.75 Entering Dynamics; it = 9 time = 0.01936 pico-seconds new lattice vectors (alat unit) : 1.000039856 -0.000032252 0.000027746 -0.500047859 0.865687930 -0.000007201 0.000045308 0.000012580 1.631251878 new unit-cell volume = 286.9381 (a.u.)^3 new positions in cryst coord Al 0.317328976 0.675962238 -0.007869338 Al 0.683156124 0.324920963 0.503261606 N 0.344592302 0.652626785 0.378726622 N 0.654473236 0.345671883 0.880149369 new positions in cart coord (alat unit) Al -0.020672203 0.585162016 -0.012832936 Al 0.520730122 0.281264453 0.820963055 N 0.018278569 0.564964781 0.617803375 N 0.481686713 0.299233941 1.435760981 Ekin = 0.00366528 Ry T = 106.4 K Etot = -65.13903651 new unit-cell volume = 286.93812 a.u.^3 ( 42.51984 Ang^3 ) CELL_PARAMETERS (alat= 5.87893800) 1.000039856 -0.000032252 0.000027746 -0.500047859 0.865687930 -0.000007201 0.000045308 0.000012580 1.631251878 ATOMIC_POSITIONS (crystal) Al 0.317328976 0.675962238 -0.007869338 Al 0.683156124 0.324920963 0.503261606 N 0.344592302 0.652626785 0.378726622 N 0.654473236 0.345671883 0.880149369 second order wave-functions extrapolation second order charge density extrapolation NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( -0.0000043 -0.0000012 0.1532565), wk = 0.0625000 k( 3) = ( 0.0000085 0.0000024 -0.3065131), wk = 0.0312500 k( 4) = ( 0.0000093 0.2887930 -0.0000022), wk = 0.0625000 k( 5) = ( 0.0000051 0.2887919 0.1532543), wk = 0.0625000 k( 6) = ( 0.0000178 0.2887954 -0.3065153), wk = 0.0625000 k( 7) = ( 0.0000136 0.2887942 -0.1532588), wk = 0.0625000 k( 8) = ( -0.0000186 -0.5775861 0.0000045), wk = 0.0312500 k( 9) = ( -0.0000229 -0.5775873 0.1532610), wk = 0.0625000 k( 10) = ( -0.0000101 -0.5775837 -0.3065086), wk = 0.0312500 k( 11) = ( 0.2499947 0.1444046 -0.0000081), wk = 0.0625000 k( 12) = ( 0.2499904 0.1444034 0.1532485), wk = 0.0625000 k( 13) = ( 0.2500032 0.1444070 -0.3065211), wk = 0.0625000 k( 14) = ( 0.2499989 0.1444058 -0.1532646), wk = 0.0625000 k( 15) = ( 0.2500040 0.4331976 -0.0000103), wk = 0.0625000 k( 16) = ( 0.2499998 0.4331965 0.1532462), wk = 0.0625000 k( 17) = ( 0.2500125 0.4332000 -0.3065233), wk = 0.0625000 k( 18) = ( 0.2500083 0.4331988 -0.1532668), wk = 0.0625000 k( 19) = ( 0.2499761 -0.4331815 -0.0000036), wk = 0.0625000 k( 20) = ( 0.2499718 -0.4331827 0.1532529), wk = 0.0625000 k( 21) = ( 0.2499846 -0.4331791 -0.3065167), wk = 0.0625000 k( 22) = ( 0.2499803 -0.4331803 -0.1532601), wk = 0.0625000 k( 23) = ( 0.2499854 -0.1443885 -0.0000058), wk = 0.0625000 k( 24) = ( 0.2499811 -0.1443896 0.1532507), wk = 0.0625000 k( 25) = ( 0.2499939 -0.1443861 -0.3065189), wk = 0.0625000 k( 26) = ( 0.2499896 -0.1443873 -0.1532624), wk = 0.0625000 k( 27) = ( -0.4999894 -0.2888092 0.0000161), wk = 0.0312500 k( 28) = ( -0.4999936 -0.2888104 0.1532726), wk = 0.0625000 k( 29) = ( -0.4999809 -0.2888068 -0.3064969), wk = 0.0312500 k( 30) = ( -0.4999801 -0.0000161 0.0000139), wk = 0.0625000 k( 31) = ( -0.4999843 -0.0000173 0.1532704), wk = 0.0625000 k( 32) = ( -0.4999716 -0.0000138 -0.3064992), wk = 0.0625000 k( 33) = ( -0.4999758 -0.0000150 -0.1532426), wk = 0.0625000 k( 34) = ( -0.5000080 -0.8663953 0.0000206), wk = 0.0312500 k( 35) = ( -0.5000123 -0.8663965 0.1532771), wk = 0.0625000 k( 36) = ( -0.4999995 -0.8663929 -0.3064925), wk = 0.0312500 extrapolated charge 15.99480, renormalised to 16.00000 total cpu time spent up to now is 84.69 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap