Program PWSCF v.5.1 starts on 17Feb2015 at 4:27:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 20 processors R & G space division: proc/nbgrp/npool/nimage = 20 Waiting for input... Reading input from standard input Warning: card &CELL ignored Warning: card CELL_DYNAMICS = 'BFGS', ignored Warning: card CELL_DOFREE = 'ALL', ignored Warning: card PRESS_CONV_THR = 1.0D-3, ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file N.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized file Ga.pbesol-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 4S 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 24 7 726 726 121 Max 25 25 8 733 733 128 Sum 499 499 151 14619 14619 2479 bravais-lattice index = 4 lattice parameter (alat) = 6.0134 a.u. unit-cell volume = 306.9577 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) nstep = 50 celldm(1)= 6.013400 celldm(2)= 0.000000 celldm(3)= 1.630000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.630000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.613497 ) PseudoPot. # 1 for N read from file: ./pseudo/N.pbesol-n-kjpaw_psl.0.1.UPF MD5 check sum: b3453f89936d6b99c7e663f1fa8e2231 Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ga read from file: ./pseudo/Ga.pbesol-dn-kjpaw_psl.0.2.UPF MD5 check sum: 09b753c83060418af1e5949ef207b022 Pseudo is Projector augmented-wave + core cor, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1205 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00370 N( 1.00) Ga 13.00 69.72300 Ga( 1.00) 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Ga tau( 1) = ( -0.0000001 0.5773503 -0.0014362 ) 2 Ga tau( 2) = ( 0.5000001 0.2886751 0.8140295 ) 3 N tau( 3) = ( 0.0000002 0.5773502 0.6123842 ) 4 N tau( 4) = ( 0.4999998 0.2886752 1.4275225 ) number of k points= 94 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025000 k( 2) = ( 0.0000000 0.0000000 0.0766871), wk = 0.0050000 k( 3) = ( 0.0000000 0.0000000 0.1533742), wk = 0.0050000 k( 4) = ( 0.0000000 0.0000000 0.2300613), wk = 0.0050000 k( 5) = ( 0.0000000 0.0000000 -0.3067485), wk = 0.0025000 k( 6) = ( 0.0000000 0.1154701 0.0000000), wk = 0.0150000 k( 7) = ( 0.0000000 0.1154701 0.0766871), wk = 0.0150000 k( 8) = ( 0.0000000 0.1154701 0.1533742), wk = 0.0150000 k( 9) = ( 0.0000000 0.1154701 0.2300613), wk = 0.0150000 k( 10) = ( 0.0000000 0.1154701 -0.3067485), wk = 0.0150000 k( 11) = ( 0.0000000 0.2309401 0.0000000), wk = 0.0150000 k( 12) = ( 0.0000000 0.2309401 0.0766871), wk = 0.0150000 k( 13) = ( 0.0000000 0.2309401 0.1533742), wk = 0.0150000 k( 14) = ( 0.0000000 0.2309401 0.2300613), wk = 0.0150000 k( 15) = ( 0.0000000 0.2309401 -0.3067485), wk = 0.0150000 k( 16) = ( 0.0000000 0.3464102 0.0000000), wk = 0.0150000 k( 17) = ( 0.0000000 0.3464102 0.0766871), wk = 0.0150000 k( 18) = ( 0.0000000 0.3464102 0.1533742), wk = 0.0150000 k( 19) = ( 0.0000000 0.3464102 0.2300613), wk = 0.0150000 k( 20) = ( 0.0000000 0.3464102 -0.3067485), wk = 0.0150000 k( 21) = ( 0.0000000 0.4618802 0.0000000), wk = 0.0150000 k( 22) = ( 0.0000000 0.4618802 0.0766871), wk = 0.0150000 k( 23) = ( 0.0000000 0.4618802 0.1533742), wk = 0.0150000 k( 24) = ( 0.0000000 0.4618802 0.2300613), wk = 0.0150000 k( 25) = ( 0.0000000 0.4618802 -0.3067485), wk = 0.0150000 k( 26) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0075000 k( 27) = ( 0.0000000 -0.5773503 0.0766871), wk = 0.0150000 k( 28) = ( 0.0000000 -0.5773503 0.1533742), wk = 0.0150000 k( 29) = ( 0.0000000 -0.5773503 0.2300613), wk = 0.0150000 k( 30) = ( 0.0000000 -0.5773503 -0.3067485), wk = 0.0075000 k( 31) = ( 0.1000000 0.1732051 0.0000000), wk = 0.0150000 k( 32) = ( 0.1000000 0.1732051 0.0766871), wk = 0.0300000 k( 33) = ( 0.1000000 0.1732051 0.1533742), wk = 0.0300000 k( 34) = ( 0.1000000 0.1732051 0.2300613), wk = 0.0300000 k( 35) = ( 0.1000000 0.1732051 -0.3067485), wk = 0.0150000 k( 36) = ( 0.1000000 0.2886751 0.0000000), wk = 0.0300000 k( 37) = ( 0.1000000 0.2886751 0.0766871), wk = 0.0300000 k( 38) = ( 0.1000000 0.2886751 0.1533742), wk = 0.0300000 k( 39) = ( 0.1000000 0.2886751 0.2300613), wk = 0.0300000 k( 40) = ( 0.1000000 0.2886751 -0.3067485), wk = 0.0300000 k( 41) = ( 0.1000000 0.4041452 0.0000000), wk = 0.0300000 k( 42) = ( 0.1000000 0.4041452 0.0766871), wk = 0.0300000 k( 43) = ( 0.1000000 0.4041452 0.1533742), wk = 0.0300000 k( 44) = ( 0.1000000 0.4041452 0.2300613), wk = 0.0300000 k( 45) = ( 0.1000000 0.4041452 -0.3067485), wk = 0.0300000 k( 46) = ( 0.1000000 0.5196152 0.0000000), wk = 0.0300000 k( 47) = ( 0.1000000 0.5196152 0.0766871), wk = 0.0300000 k( 48) = ( 0.1000000 0.5196152 0.1533742), wk = 0.0300000 k( 49) = ( 0.1000000 0.5196152 0.2300613), wk = 0.0300000 k( 50) = ( 0.1000000 0.5196152 -0.3067485), wk = 0.0300000 k( 51) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0150000 k( 52) = ( 0.2000000 0.3464102 0.0766871), wk = 0.0300000 k( 53) = ( 0.2000000 0.3464102 0.1533742), wk = 0.0300000 k( 54) = ( 0.2000000 0.3464102 0.2300613), wk = 0.0300000 k( 55) = ( 0.2000000 0.3464102 -0.3067485), wk = 0.0150000 k( 56) = ( 0.2000000 0.4618802 0.0000000), wk = 0.0300000 k( 57) = ( 0.2000000 0.4618802 0.0766871), wk = 0.0300000 k( 58) = ( 0.2000000 0.4618802 0.1533742), wk = 0.0300000 k( 59) = ( 0.2000000 0.4618802 0.2300613), wk = 0.0300000 k( 60) = ( 0.2000000 0.4618802 -0.3067485), wk = 0.0300000 k( 61) = ( 0.2000000 0.5773503 0.0000000), wk = 0.0150000 k( 62) = ( 0.2000000 0.5773503 0.0766871), wk = 0.0300000 k( 63) = ( 0.2000000 0.5773503 0.1533742), wk = 0.0300000 k( 64) = ( 0.2000000 0.5773503 0.2300613), wk = 0.0300000 k( 65) = ( 0.2000000 0.5773503 -0.3067485), wk = 0.0150000 k( 66) = ( 0.3000000 0.5196152 0.0000000), wk = 0.0150000 k( 67) = ( 0.3000000 0.5196152 0.0766871), wk = 0.0300000 k( 68) = ( 0.3000000 0.5196152 0.1533742), wk = 0.0300000 k( 69) = ( 0.3000000 0.5196152 0.2300613), wk = 0.0300000 k( 70) = ( 0.3000000 0.5196152 -0.3067485), wk = 0.0150000 k( 71) = ( 0.0000000 -0.1154701 0.0766871), wk = 0.0150000 k( 72) = ( 0.0000000 -0.1154701 0.1533742), wk = 0.0150000 k( 73) = ( 0.0000000 -0.1154701 0.2300613), wk = 0.0150000 k( 74) = ( 0.0000000 -0.2309401 0.0766871), wk = 0.0150000 k( 75) = ( 0.0000000 -0.2309401 0.1533742), wk = 0.0150000 k( 76) = ( 0.0000000 -0.2309401 0.2300613), wk = 0.0150000 k( 77) = ( 0.0000000 -0.3464102 0.0766871), wk = 0.0150000 k( 78) = ( 0.0000000 -0.3464102 0.1533742), wk = 0.0150000 k( 79) = ( 0.0000000 -0.3464102 0.2300613), wk = 0.0150000 k( 80) = ( 0.0000000 -0.4618802 0.0766871), wk = 0.0150000 k( 81) = ( 0.0000000 -0.4618802 0.1533742), wk = 0.0150000 k( 82) = ( 0.0000000 -0.4618802 0.2300613), wk = 0.0150000 k( 83) = ( -0.1000000 -0.2886751 0.0766871), wk = 0.0300000 k( 84) = ( -0.1000000 -0.2886751 0.1533742), wk = 0.0300000 k( 85) = ( -0.1000000 -0.2886751 0.2300613), wk = 0.0300000 k( 86) = ( -0.1000000 -0.4041452 0.0766871), wk = 0.0300000 k( 87) = ( -0.1000000 -0.4041452 0.1533742), wk = 0.0300000 k( 88) = ( -0.1000000 -0.4041452 0.2300613), wk = 0.0300000 k( 89) = ( -0.1000000 -0.5196152 0.0766871), wk = 0.0300000 k( 90) = ( -0.1000000 -0.5196152 0.1533742), wk = 0.0300000 k( 91) = ( -0.1000000 -0.5196152 0.2300613), wk = 0.0300000 k( 92) = ( -0.2000000 -0.4618802 0.0766871), wk = 0.0300000 k( 93) = ( -0.2000000 -0.4618802 0.1533742), wk = 0.0300000 k( 94) = ( -0.2000000 -0.4618802 0.2300613), wk = 0.0300000 Dense grid: 14619 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 102, 18) NL pseudopotentials 0.08 Mb ( 102, 52) Each V/rho on FFT grid 0.03 Mb ( 2187) Each G-vector array 0.01 Mb ( 733) G-vector shells 0.00 Mb ( 337) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 102, 72) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.01 Mb ( 52, 18) Arrays for rho mixing 0.27 Mb ( 2187, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 35.99458, renormalised to 36.00000 Starting wfc are random Checking if some PAW data can be deallocated... total cpu time spent up to now is 2.1 secs per-process dynamical memory: 10.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 9.4 secs total energy = -605.49930060 Ry Harris-Foulkes estimate = -606.08128640 Ry estimated scf accuracy < 0.92889842 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 3.0 total cpu time spent up to now is 13.2 secs total energy = -605.76441820 Ry Harris-Foulkes estimate = -605.85485542 Ry estimated scf accuracy < 0.18189328 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16.8 secs total energy = -605.79894437 Ry Harris-Foulkes estimate = -605.80149011 Ry estimated scf accuracy < 0.00663621 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.1 total cpu time spent up to now is 18.2 secs total energy = -605.79931004 Ry Harris-Foulkes estimate = -605.79944397 Ry estimated scf accuracy < 0.00017675 Ry iteration # 5 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.91E-07, avg # of iterations = 3.1 total cpu time spent up to now is 20.2 secs total energy = -605.79941566 Ry Harris-Foulkes estimate = -605.79942649 Ry estimated scf accuracy < 0.00002384 Ry iteration # 6 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.62E-08, avg # of iterations = 2.1 total cpu time spent up to now is 21.6 secs total energy = -605.79941971 Ry Harris-Foulkes estimate = -605.79941973 Ry estimated scf accuracy < 0.00000150 Ry iteration # 7 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.16E-09, avg # of iterations = 3.0 total cpu time spent up to now is 23.6 secs total energy = -605.79942011 Ry Harris-Foulkes estimate = -605.79942018 Ry estimated scf accuracy < 0.00000049 Ry iteration # 8 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 2.5 total cpu time spent up to now is 25.3 secs total energy = -605.79942018 Ry Harris-Foulkes estimate = -605.79942019 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.1 total cpu time spent up to now is 27.1 secs total energy = -605.79942019 Ry Harris-Foulkes estimate = -605.79942019 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 28.8 secs total energy = -605.79942019 Ry Harris-Foulkes estimate = -605.79942019 Ry estimated scf accuracy < 4.7E-10 Ry iteration # 11 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.30E-12, avg # of iterations = 3.0 total cpu time spent up to now is 30.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1811 PWs) bands (ev): -4.5759 -3.6221 -1.9951 -1.9789 -1.9789 -1.9167 -1.9167 -1.7201 -1.7201 -1.6193 -1.6193 -0.3742 4.2709 10.4075 10.4075 11.4201 11.4688 11.4688 k = 0.0000 0.0000 0.0767 ( 1816 PWs) bands (ev): -4.5291 -3.6406 -1.9834 -1.9781 -1.9781 -1.9205 -1.9205 -1.7148 -1.7148 -1.6219 -1.6219 -0.5471 4.5742 10.4458 10.4458 10.9070 11.4264 11.4264 k = 0.0000 0.0000 0.1534 ( 1840 PWs) bands (ev): -4.3969 -3.7025 -1.9752 -1.9752 -1.9406 -1.9307 -1.9307 -1.7004 -1.7004 -1.6296 -1.6296 -0.9376 5.3541 9.9017 10.5559 10.5559 11.3065 11.3065 k = 0.0000 0.0000 0.2301 ( 1846 PWs) bands (ev): -4.2051 -3.8204 -1.9687 -1.9687 -1.9443 -1.9443 -1.8423 -1.6809 -1.6809 -1.6426 -1.6426 -1.3436 6.3991 8.7550 10.7231 10.7231 11.1294 11.1294 k = 0.0000 0.0000-0.3067 ( 1834 PWs) bands (ev): -4.0029 -3.9911 -1.9599 -1.9599 -1.9560 -1.9560 -1.6618 -1.6618 -1.6590 -1.6590 -1.6539 -1.6513 7.5608 7.5666 10.9192 10.9192 10.9292 10.9292 k = 0.0000 0.1155 0.0000 ( 1819 PWs) bands (ev): -4.4761 -3.5963 -1.9851 -1.9643 -1.9481 -1.9051 -1.8968 -1.7288 -1.7211 -1.6368 -1.6171 -0.3033 4.4159 9.6746 10.1964 10.6242 11.3189 11.3764 k = 0.0000 0.1155 0.0767 ( 1821 PWs) bands (ev): -4.4313 -3.6124 -1.9799 -1.9633 -1.9421 -1.9084 -1.9006 -1.7213 -1.7159 -1.6405 -1.6198 -0.4710 4.7066 9.7202 10.2382 10.3456 11.2123 11.3279 k = 0.0000 0.1155 0.1534 ( 1839 PWs) bands (ev): -4.3055 -3.6667 -1.9696 -1.9595 -1.9243 -1.9110 -1.9038 -1.7016 -1.6997 -1.6522 -1.6283 -0.8526 5.4543 9.5757 9.9005 10.3583 10.9839 11.1917 k = 0.0000 0.1155 0.2301 ( 1843 PWs) bands (ev): -4.1250 -3.7718 -1.9596 -1.9519 -1.9347 -1.9252 -1.8265 -1.6819 -1.6796 -1.6539 -1.6422 -1.2508 6.4504 8.6204 10.1078 10.5415 10.6967 10.9923 k = 0.0000 0.1155-0.3067 ( 1846 PWs) bands (ev): -3.9380 -3.9264 -1.9499 -1.9461 -1.9418 -1.9379 -1.7280 -1.7252 -1.6623 -1.6595 -1.5380 -1.5359 7.5393 7.5442 10.3853 10.3946 10.7584 10.7687 k = 0.0000 0.2309 0.0000 ( 1822 PWs) bands (ev): -4.2158 -3.5382 -1.9530 -1.9325 -1.8805 -1.8443 -1.8251 -1.7502 -1.7151 -1.6652 -1.6117 -0.1111 4.8260 8.1589 9.2571 9.7060 10.9909 11.1185 k = 0.0000 0.2309 0.0767 ( 1829 PWs) bands (ev): -4.1776 -3.5486 -1.9517 -1.9301 -1.8866 -1.8483 -1.8207 -1.7357 -1.7107 -1.6648 -1.6150 -0.2627 5.0681 8.2306 9.0904 9.7542 10.9220 11.0578 k = 0.0000 0.2309 0.1534 ( 1832 PWs) bands (ev): -4.0720 -3.5848 -1.9466 -1.9227 -1.8975 -1.8597 -1.8092 -1.7164 -1.6982 -1.6374 -1.6249 -0.6190 5.6834 8.3602 8.7604 9.8935 10.6474 10.8887 k = 0.0000 0.2309 0.2301 ( 1839 PWs) bands (ev): -3.9252 -3.6580 -1.9359 -1.9104 -1.9100 -1.8759 -1.7875 -1.7292 -1.6801 -1.6403 -1.5303 -1.0103 6.4651 7.9431 8.9894 10.1077 10.1431 10.6450 k = 0.0000 0.2309-0.3067 ( 1830 PWs) bands (ev): -3.7813 -3.7702 -1.9244 -1.9214 -1.8958 -1.8922 -1.7588 -1.7560 -1.6610 -1.6582 -1.3269 -1.3249 7.2491 7.2501 9.5310 9.5368 10.3650 10.3756 k = 0.0000 0.3464 0.0000 ( 1826 PWs) bands (ev): -3.9124 -3.4850 -1.9294 -1.9094 -1.8336 -1.7805 -1.7627 -1.7284 -1.6868 -1.6047 -1.4798 0.1291 5.3462 6.7386 7.9028 9.1792 10.4075 10.7947 k = 0.0000 0.3464 0.0767 ( 1827 PWs) bands (ev): -3.8848 -3.4896 -1.9312 -1.9045 -1.8444 -1.7849 -1.7597 -1.7264 -1.6845 -1.6084 -1.4520 0.0097 5.4224 6.9093 7.7753 9.2331 10.4397 10.7230 k = 0.0000 0.3464 0.1534 ( 1834 PWs) bands (ev): -3.8103 -3.5072 -1.9335 -1.8904 -1.8667 -1.7981 -1.7556 -1.7250 -1.6772 -1.6188 -1.3637 -0.2874 5.6269 7.0838 7.7804 9.3889 10.3759 10.5246 k = 0.0000 0.3464 0.2301 ( 1829 PWs) bands (ev): -3.7114 -3.5468 -1.9292 -1.8924 -1.8692 -1.8186 -1.7489 -1.7302 -1.6653 -1.6333 -1.2039 -0.6422 5.9283 6.7354 8.4625 9.6298 9.9914 10.2420 k = 0.0000 0.3464-0.3067 ( 1836 PWs) bands (ev): -3.6217 -3.6113 -1.9159 -1.9138 -1.8455 -1.8421 -1.7407 -1.7387 -1.6512 -1.6484 -0.9633 -0.9606 6.3054 6.3111 9.2901 9.2936 9.9218 9.9330 k = 0.0000 0.4619 0.0000 ( 1850 PWs) bands (ev): -3.7025 -3.4567 -1.9272 -1.9037 -1.8127 -1.7601 -1.7325 -1.7187 -1.6468 -1.5966 -0.9344 0.2207 5.1709 6.3701 7.0026 8.7951 9.6512 10.5378 k = 0.0000 0.4619 0.0767 ( 1841 PWs) bands (ev): -3.6845 -3.4575 -1.9312 -1.8968 -1.8171 -1.7774 -1.7374 -1.6990 -1.6462 -1.6002 -0.9091 0.1548 5.0663 6.3301 7.1893 8.8526 9.7859 10.4591 k = 0.0000 0.4619 0.1534 ( 1832 PWs) bands (ev): -3.6367 -3.4631 -1.9384 -1.8770 -1.8540 -1.7645 -1.7531 -1.6824 -1.6437 -1.6094 -0.8304 -0.0226 4.9575 6.0062 7.8368 9.0189 9.9908 10.2422 k = 0.0000 0.4619 0.2301 ( 1823 PWs) bands (ev): -3.5753 -3.4812 -1.9394 -1.8963 -1.8474 -1.7792 -1.7341 -1.6847 -1.6388 -1.6203 -0.6929 -0.2595 5.0090 5.5891 8.6638 9.2765 9.9191 9.9353 k = 0.0000 0.4619-0.3067 ( 1826 PWs) bands (ev): -3.5240 -3.5142 -1.9272 -1.9252 -1.8145 -1.8110 -1.7048 -1.7037 -1.6323 -1.6292 -0.4985 -0.4952 5.2286 5.2367 9.4284 9.4323 9.5901 9.6016 k = 0.0000-0.5774 0.0000 ( 1834 PWs) bands (ev): -3.6339 -3.4494 -1.9307 -1.9038 -1.8055 -1.7642 -1.7157 -1.7059 -1.6279 -1.5923 -0.4765 0.0584 4.9054 6.0895 7.1645 8.6560 9.1916 10.4415 k = 0.0000-0.5774 0.0767 ( 1844 PWs) bands (ev): -3.6195 -3.4489 -1.9352 -1.8962 -1.7984 -1.7939 -1.7212 -1.6843 -1.6276 -1.5960 -0.4630 0.0344 4.7976 5.9037 7.4440 8.7146 9.3798 10.3604 k = 0.0000-0.5774 0.1534 ( 1836 PWs) bands (ev): -3.5813 -3.4505 -1.9434 -1.8745 -1.8524 -1.7644 -1.7383 -1.6649 -1.6265 -1.6046 -0.4214 -0.0351 4.6350 5.4943 8.0993 8.8845 9.7267 10.1372 k = 0.0000-0.5774 0.2301 ( 1838 PWs) bands (ev): -3.5328 -3.4615 -1.9455 -1.9005 -1.8420 -1.7670 -1.7258 -1.6667 -1.6243 -1.6134 -0.3498 -0.1379 4.6020 5.0715 8.8650 9.1478 9.8221 9.8444 k = 0.0000-0.5774-0.3067 ( 1824 PWs) bands (ev): -3.4940 -3.4845 -1.9336 -1.9315 -1.8056 -1.8021 -1.6898 -1.6890 -1.6217 -1.6185 -0.2526 -0.2491 4.7493 4.7581 9.4687 9.4803 9.5200 9.5241 k = 0.1000 0.1732 0.0000 ( 1825 PWs) bands (ev): -4.2956 -3.5547 -1.9597 -1.9434 -1.8935 -1.8855 -1.8405 -1.7417 -1.7205 -1.6619 -1.6122 -0.1712 4.6944 8.7265 9.3285 10.0486 11.1029 11.1102 k = 0.1000 0.1732 0.0767 ( 1834 PWs) bands (ev): -4.2552 -3.5668 -1.9579 -1.9414 -1.8922 -1.8888 -1.8405 -1.7277 -1.7168 -1.6662 -1.6147 -0.3283 4.9553 8.7954 9.2425 9.9772 11.0362 11.0441 k = 0.1000 0.1732 0.1534 ( 1837 PWs) bands (ev): -4.1428 -3.6082 -1.9517 -1.9350 -1.8993 -1.8895 -1.8322 -1.7095 -1.6853 -1.6765 -1.6199 -0.6934 5.6236 8.8692 9.0010 9.9630 10.7733 10.8806 k = 0.1000 0.1732 0.2301 ( 1834 PWs) bands (ev): -3.9850 -3.6909 -1.9411 -1.9249 -1.9121 -1.8964 -1.7995 -1.7198 -1.6755 -1.6482 -1.5758 -1.0871 6.4925 8.2157 9.3367 10.0694 10.3741 10.6480 k = 0.1000 0.1732-0.3067 ( 1836 PWs) bands (ev): -3.8274 -3.8161 -1.9297 -1.9264 -1.9113 -1.9080 -1.7561 -1.7535 -1.6616 -1.6591 -1.3951 -1.3931 7.3938 7.3961 9.7712 9.7784 10.3950 10.4055 k = 0.1000 0.2887 0.0000 ( 1833 PWs) bands (ev): -4.0130 -3.5012 -1.9267 -1.9235 -1.8469 -1.8226 -1.7599 -1.7110 -1.6992 -1.6522 -1.5702 0.0533 5.1825 7.4047 8.2106 9.2601 10.6722 10.6827 k = 0.1000 0.2887 0.0767 ( 1831 PWs) bands (ev): -3.9814 -3.5076 -1.9255 -1.9212 -1.8553 -1.8272 -1.7537 -1.7197 -1.6908 -1.6470 -1.5541 -0.0802 5.3510 7.5179 8.1210 9.2482 10.5905 10.6940 k = 0.1000 0.2887 0.1534 ( 1832 PWs) bands (ev): -3.8955 -3.5309 -1.9252 -1.9089 -1.8704 -1.8376 -1.7534 -1.7334 -1.6782 -1.6409 -1.4850 -0.4046 5.7639 7.6387 8.0776 9.3093 10.3717 10.5762 k = 0.1000 0.2887 0.2301 ( 1837 PWs) bands (ev): -3.7797 -3.5811 -1.9180 -1.8930 -1.8841 -1.8514 -1.7596 -1.7479 -1.6656 -1.6440 -1.3389 -0.7793 6.2642 7.2604 8.6324 9.4912 10.0273 10.2114 k = 0.1000 0.2887-0.3067 ( 1838 PWs) bands (ev): -3.6717 -3.6610 -1.9050 -1.9029 -1.8708 -1.8677 -1.7597 -1.7580 -1.6546 -1.6524 -1.1052 -1.1029 6.7699 6.7735 9.3422 9.3454 9.8451 9.8551 k = 0.1000 0.4041 0.0000 ( 1833 PWs) bands (ev): -3.7611 -3.4648 -1.9288 -1.9019 -1.8056 -1.7682 -1.7574 -1.7207 -1.6654 -1.6136 -1.1620 0.2468 5.4565 6.5003 7.2658 8.5548 10.0035 10.3007 k = 0.1000 0.4041 0.0767 ( 1830 PWs) bands (ev): -3.7401 -3.4665 -1.9240 -1.9036 -1.8199 -1.7669 -1.7585 -1.7169 -1.6612 -1.6182 -1.1338 0.1563 5.3880 6.6424 7.2854 8.5938 10.0784 10.2370 k = 0.1000 0.4041 0.1534 ( 1831 PWs) bands (ev): -3.6841 -3.4751 -1.9210 -1.8949 -1.8471 -1.7805 -1.7526 -1.7112 -1.6543 -1.6272 -1.0457 -0.0786 5.3572 6.4921 7.7685 8.7508 9.9220 10.2641 k = 0.1000 0.4041 0.2301 ( 1832 PWs) bands (ev): -3.6118 -3.4986 -1.9199 -1.8869 -1.8588 -1.8014 -1.7444 -1.7167 -1.6480 -1.6329 -0.8896 -0.3767 5.4797 6.1114 8.5124 9.0616 9.5783 10.1039 k = 0.1000 0.4041-0.3067 ( 1834 PWs) bands (ev): -3.5498 -3.5399 -1.9089 -1.9071 -1.8316 -1.8282 -1.7318 -1.7310 -1.6406 -1.6384 -0.6635 -0.6604 5.7425 5.7496 9.1004 9.1065 9.6252 9.6288 k = 0.1000 0.5196 0.0000 ( 1834 PWs) bands (ev): -3.6294 -3.4517 -1.9376 -1.8957 -1.7901 -1.7623 -1.7235 -1.7136 -1.6412 -1.6046 -0.5725 0.1785 5.0721 6.2234 7.1457 8.2432 9.2901 10.0791 k = 0.1000 0.5196 0.0767 ( 1841 PWs) bands (ev): -3.6150 -3.4509 -1.9329 -1.8973 -1.7984 -1.7744 -1.7313 -1.6924 -1.6402 -1.6094 -0.5532 0.1429 4.9652 6.0596 7.3897 8.3295 9.4604 9.9917 k = 0.1000 0.5196 0.1534 ( 1834 PWs) bands (ev): -3.5772 -3.4515 -1.9295 -1.8870 -1.8438 -1.7555 -1.7458 -1.6759 -1.6381 -1.6195 -0.4943 0.0422 4.8120 5.6755 7.9225 8.6239 9.6121 9.9101 k = 0.1000 0.5196 0.2301 ( 1834 PWs) bands (ev): -3.5295 -3.4611 -1.9294 -1.8891 -1.8533 -1.7756 -1.7254 -1.6794 -1.6361 -1.6257 -0.3944 -0.1024 4.7920 5.2662 8.4270 9.1436 9.3035 9.9951 k = 0.1000 0.5196-0.3067 ( 1834 PWs) bands (ev): -3.4920 -3.4825 -1.9186 -1.9167 -1.8153 -1.8118 -1.6990 -1.6985 -1.6324 -1.6297 -0.2599 -0.2564 4.9467 4.9553 8.8598 8.8685 9.7231 9.7258 k = 0.2000 0.3464 0.0000 ( 1833 PWs) bands (ev): -3.7839 -3.4685 -1.9410 -1.8782 -1.8142 -1.7844 -1.7674 -1.7089 -1.6723 -1.6336 -1.2285 0.2536 5.5606 7.0028 7.0488 8.3810 9.9804 10.1577 k = 0.2000 0.3464 0.0767 ( 1826 PWs) bands (ev): -3.7617 -3.4705 -1.9338 -1.8838 -1.8188 -1.8019 -1.7449 -1.7218 -1.6627 -1.6403 -1.1999 0.1541 5.5527 6.9787 7.2646 8.3362 9.8809 10.2509 k = 0.2000 0.3464 0.1534 ( 1819 PWs) bands (ev): -3.7025 -3.4800 -1.9140 -1.8938 -1.8326 -1.8170 -1.7425 -1.7284 -1.6509 -1.6490 -1.1106 -0.1007 5.6035 6.7494 7.9110 8.3470 9.6156 10.3400 k = 0.2000 0.3464 0.2301 ( 1834 PWs) bands (ev): -3.6258 -3.5054 -1.8960 -1.8886 -1.8510 -1.8295 -1.7558 -1.7391 -1.6474 -1.6418 -0.9513 -0.4180 5.7742 6.4058 8.5284 8.7070 9.2794 10.1388 k = 0.2000 0.3464-0.3067 ( 1842 PWs) bands (ev): -3.5598 -3.5497 -1.8867 -1.8859 -1.8480 -1.8452 -1.7551 -1.7547 -1.6421 -1.6406 -0.7179 -0.7149 6.0523 6.0587 8.8236 8.8332 9.5804 9.5825 k = 0.2000 0.4619 0.0000 ( 1828 PWs) bands (ev): -3.6215 -3.4559 -1.9588 -1.8508 -1.7745 -1.7643 -1.7506 -1.7208 -1.6582 -1.6287 -0.6752 0.3197 5.5056 6.3079 7.2370 7.5515 9.4148 9.4968 k = 0.2000 0.4619 0.0767 ( 1831 PWs) bands (ev): -3.6073 -3.4545 -1.9498 -1.8595 -1.7937 -1.7635 -1.7429 -1.7173 -1.6529 -1.6361 -0.6501 0.2687 5.3877 6.2240 7.3499 7.7181 9.3140 9.6507 k = 0.2000 0.4619 0.1534 ( 1830 PWs) bands (ev): -3.5700 -3.4535 -1.9250 -1.8757 -1.8233 -1.7746 -1.7366 -1.7090 -1.6536 -1.6402 -0.5737 0.1284 5.2287 5.9619 7.4830 8.3377 9.0128 9.9563 k = 0.2000 0.4619 0.2301 ( 1831 PWs) bands (ev): -3.5238 -3.4605 -1.8968 -1.8808 -1.8490 -1.7946 -1.7352 -1.7171 -1.6511 -1.6362 -0.4450 -0.0659 5.2066 5.6277 7.7472 8.5464 9.1490 10.0623 k = 0.2000 0.4619-0.3067 ( 1828 PWs) bands (ev): -3.4886 -3.4791 -1.8867 -1.8852 -1.8304 -1.8273 -1.7302 -1.7294 -1.6414 -1.6398 -0.2711 -0.2675 5.3468 5.3548 8.1196 8.1300 9.7687 9.7718 k = 0.2000 0.5774 0.0000 ( 1832 PWs) bands (ev): -3.5625 -3.4580 -1.9660 -1.8461 -1.7611 -1.7581 -1.7300 -1.7211 -1.6623 -1.6261 -0.2548 0.1785 5.3135 6.2107 6.9351 7.8391 8.9469 9.2715 k = 0.2000 0.5774 0.0767 ( 1837 PWs) bands (ev): -3.5515 -3.4549 -1.9565 -1.8550 -1.7834 -1.7517 -1.7419 -1.6962 -1.6616 -1.6340 -0.2412 0.1619 5.2121 6.0307 6.9766 8.1138 9.0386 9.2689 k = 0.2000 0.5774 0.1534 ( 1847 PWs) bands (ev): -3.5231 -3.4490 -1.9302 -1.8703 -1.8258 -1.7553 -1.7338 -1.6803 -1.6593 -1.6489 -0.2004 0.1132 5.0334 5.6500 7.1492 8.7296 8.7625 9.6482 k = 0.2000 0.5774 0.2301 ( 1832 PWs) bands (ev): -3.4889 -3.4481 -1.9009 -1.8677 -1.8630 -1.7839 -1.7168 -1.6894 -1.6552 -1.6503 -0.1346 0.0380 4.9490 5.2807 7.4583 8.3260 9.3957 9.9456 k = 0.2000 0.5774-0.3067 ( 1834 PWs) bands (ev): -3.4658 -3.4565 -1.8878 -1.8863 -1.8292 -1.8259 -1.7034 -1.7026 -1.6518 -1.6501 -0.0523 -0.0487 5.0270 5.0356 7.8621 7.8725 9.8640 9.8672 k = 0.3000 0.5196 0.0000 ( 1823 PWs) bands (ev): -3.5281 -3.4695 -1.9788 -1.7940 -1.7599 -1.7553 -1.7424 -1.7296 -1.6780 -1.6389 -0.1633 0.2258 5.8236 5.9328 6.5397 7.9773 8.8044 8.8245 k = 0.3000 0.5196 0.0767 ( 1831 PWs) bands (ev): -3.5191 -3.4649 -1.9686 -1.8125 -1.7821 -1.7563 -1.7267 -1.7174 -1.6748 -1.6490 -0.1497 0.2119 5.6649 5.8785 6.4952 8.2563 8.6721 9.0521 k = 0.3000 0.5196 0.1534 ( 1839 PWs) bands (ev): -3.4961 -3.4544 -1.9392 -1.8405 -1.8164 -1.7641 -1.7099 -1.7055 -1.6709 -1.6664 -0.1098 0.1707 5.3881 5.6476 6.5938 8.2929 8.8959 9.5226 k = 0.3000 0.5196 0.2301 ( 1840 PWs) bands (ev): -3.4701 -3.4464 -1.8951 -1.8598 -1.8445 -1.7909 -1.7098 -1.7060 -1.6719 -1.6608 -0.0474 0.1065 5.2105 5.3710 6.9003 7.8212 9.5263 9.8962 k = 0.3000 0.5196-0.3067 ( 1838 PWs) bands (ev): -3.4558 -3.4464 -1.8653 -1.8644 -1.8385 -1.8355 -1.7113 -1.7093 -1.6631 -1.6623 0.0272 0.0309 5.2012 5.2095 7.3255 7.3365 9.9150 9.9183 k = 0.0000-0.1155 0.0767 ( 1821 PWs) bands (ev): -4.4313 -3.6124 -1.9802 -1.9632 -1.9414 -1.9086 -1.9007 -1.7215 -1.7158 -1.6404 -1.6199 -0.4710 4.7066 9.7199 10.2382 10.3463 11.2120 11.3279 k = 0.0000-0.1155 0.1534 ( 1839 PWs) bands (ev): -4.3055 -3.6667 -1.9701 -1.9593 -1.9225 -1.9113 -1.9049 -1.7014 -1.7003 -1.6518 -1.6284 -0.8526 5.4543 9.5747 9.9019 10.3582 10.9836 11.1917 k = 0.0000-0.1155 0.2301 ( 1843 PWs) bands (ev): -4.1250 -3.7718 -1.9602 -1.9516 -1.9339 -1.9255 -1.8265 -1.6818 -1.6811 -1.6526 -1.6424 -1.2508 6.4504 8.6203 10.1082 10.5415 10.6964 10.9923 k = 0.0000-0.2309 0.0767 ( 1829 PWs) bands (ev): -4.1776 -3.5486 -1.9525 -1.9299 -1.8847 -1.8486 -1.8215 -1.7369 -1.7104 -1.6640 -1.6151 -0.2627 5.0681 8.2299 9.0914 9.7542 10.9217 11.0578 k = 0.0000-0.2309 0.1534 ( 1832 PWs) bands (ev): -4.0720 -3.5847 -1.9480 -1.9224 -1.8949 -1.8602 -1.8094 -1.7185 -1.6978 -1.6361 -1.6251 -0.6189 5.6834 8.3576 8.7635 9.8935 10.6469 10.8887 k = 0.0000-0.2309 0.2301 ( 1839 PWs) bands (ev): -3.9253 -3.6580 -1.9379 -1.9100 -1.9076 -1.8764 -1.7869 -1.7308 -1.6797 -1.6406 -1.5299 -1.0103 6.4653 7.9420 8.9911 10.1077 10.1424 10.6450 k = 0.0000-0.3464 0.0767 ( 1827 PWs) bands (ev): -3.8849 -3.4896 -1.9317 -1.9044 -1.8427 -1.7853 -1.7614 -1.7258 -1.6841 -1.6086 -1.4520 0.0097 5.4227 6.9079 7.7767 9.2331 10.4394 10.7230 k = 0.0000-0.3464 0.1534 ( 1834 PWs) bands (ev): -3.8104 -3.5071 -1.9345 -1.8902 -1.8645 -1.7987 -1.7573 -1.7245 -1.6764 -1.6192 -1.3638 -0.2873 5.6273 7.0812 7.7831 9.3889 10.3755 10.5246 k = 0.0000-0.3464 0.2301 ( 1829 PWs) bands (ev): -3.7114 -3.5468 -1.9307 -1.8903 -1.8688 -1.8192 -1.7501 -1.7297 -1.6645 -1.6339 -1.2040 -0.6421 5.9288 6.7342 8.4637 9.6298 9.9909 10.2420 k = 0.0000-0.4619 0.0767 ( 1841 PWs) bands (ev): -3.6845 -3.4575 -1.9313 -1.8967 -1.8157 -1.7789 -1.7377 -1.6985 -1.6457 -1.6005 -0.9092 0.1549 5.0666 6.3288 7.1905 8.8526 9.7857 10.4591 k = 0.0000-0.4619 0.1534 ( 1832 PWs) bands (ev): -3.6367 -3.4630 -1.9388 -1.8769 -1.8529 -1.7656 -1.7535 -1.6819 -1.6429 -1.6100 -0.8306 -0.0224 4.9579 6.0054 7.8376 9.0189 9.9905 10.2422 k = 0.0000-0.4619 0.2301 ( 1823 PWs) bands (ev): -3.5754 -3.4811 -1.9399 -1.8955 -1.8473 -1.7796 -1.7349 -1.6842 -1.6379 -1.6211 -0.6932 -0.2593 5.0093 5.5886 8.6643 9.2765 9.9188 9.9353 k =-0.1000-0.2887 0.0767 ( 1831 PWs) bands (ev): -3.9814 -3.5076 -1.9263 -1.9209 -1.8536 -1.8282 -1.7543 -1.7198 -1.6907 -1.6469 -1.5540 -0.0802 5.3510 7.5170 8.1220 9.2482 10.5895 10.6947 k =-0.1000-0.2887 0.1534 ( 1832 PWs) bands (ev): -3.8955 -3.5309 -1.9264 -1.9085 -1.8681 -1.8386 -1.7535 -1.7342 -1.6775 -1.6412 -1.4850 -0.4046 5.7641 7.6365 8.0800 9.3094 10.3708 10.5768 k =-0.1000-0.2887 0.2301 ( 1837 PWs) bands (ev): -3.7797 -3.5811 -1.9195 -1.8920 -1.8824 -1.8522 -1.7591 -1.7490 -1.6649 -1.6445 -1.3390 -0.7792 6.2645 7.2596 8.6334 9.4915 10.0254 10.2126 k =-0.1000-0.4041 0.0767 ( 1830 PWs) bands (ev): -3.7401 -3.4665 -1.9241 -1.9038 -1.8180 -1.7680 -1.7601 -1.7158 -1.6607 -1.6185 -1.1339 0.1564 5.3883 6.6406 7.2870 8.5939 10.0770 10.2382 k =-0.1000-0.4041 0.1534 ( 1831 PWs) bands (ev): -3.6842 -3.4750 -1.9217 -1.8947 -1.8453 -1.7812 -1.7541 -1.7107 -1.6529 -1.6280 -1.0459 -0.0785 5.3576 6.4909 7.7696 8.7511 9.9207 10.2649 k =-0.1000-0.4041 0.2301 ( 1832 PWs) bands (ev): -3.6118 -3.4986 -1.9210 -1.8856 -1.8583 -1.8019 -1.7451 -1.7167 -1.6461 -1.6343 -0.8898 -0.3766 5.4801 6.1107 8.5126 9.0633 9.5760 10.1046 k =-0.1000-0.5196 0.0767 ( 1841 PWs) bands (ev): -3.6151 -3.4509 -1.9329 -1.8974 -1.7970 -1.7758 -1.7314 -1.6921 -1.6400 -1.6096 -0.5533 0.1429 4.9654 6.0591 7.3901 8.3297 9.4599 9.9919 k =-0.1000-0.5196 0.1534 ( 1834 PWs) bands (ev): -3.5772 -3.4514 -1.9296 -1.8871 -1.8433 -1.7557 -1.7463 -1.6758 -1.6371 -1.6202 -0.4944 0.0423 4.8122 5.6751 7.9226 8.6245 9.6108 9.9110 k =-0.1000-0.5196 0.2301 ( 1834 PWs) bands (ev): -3.5295 -3.4610 -1.9297 -1.8886 -1.8533 -1.7757 -1.7257 -1.6795 -1.6343 -1.6271 -0.3946 -0.1023 4.7922 5.2659 8.4268 9.1475 9.2994 9.9956 k =-0.2000-0.4619 0.0767 ( 1831 PWs) bands (ev): -3.6073 -3.4545 -1.9498 -1.8598 -1.7917 -1.7649 -1.7444 -1.7160 -1.6525 -1.6364 -0.6501 0.2687 5.3879 6.2236 7.3498 7.7188 9.3131 9.6513 k =-0.2000-0.4619 0.1534 ( 1830 PWs) bands (ev): -3.5700 -3.4534 -1.9251 -1.8761 -1.8222 -1.7752 -1.7374 -1.7088 -1.6519 -1.6414 -0.5738 0.1284 5.2288 5.9615 7.4828 8.3389 9.0116 9.9566 k =-0.2000-0.4619 0.2301 ( 1831 PWs) bands (ev): -3.5238 -3.4605 -1.8973 -1.8805 -1.8484 -1.7948 -1.7351 -1.7176 -1.6499 -1.6371 -0.4451 -0.0658 5.2068 5.6275 7.7470 8.5473 9.1481 10.0625 highest occupied level (ev): 11.4688 ! total energy = -605.79942019 Ry Harris-Foulkes estimate = -605.79942019 Ry estimated scf accuracy < 2.4E-11 Ry total all-electron energy = -7988.728657 Ry The total energy is the sum of the following terms: one-electron contribution = -185.17275328 Ry hartree contribution = 69.71018129 Ry xc contribution = -93.46433179 Ry ewald contribution = -233.58994127 Ry one-center paw contrib. = -163.28257514 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 0.00000000 -0.00000788 atom 2 type 2 force = 0.00000000 0.00000000 -0.00002207 atom 3 type 1 force = 0.00000000 0.00000000 0.00001959 atom 4 type 1 force = 0.00000000 0.00000000 0.00001037 Total force = 0.000032 Total SCF correction = 0.000006 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.05 0.00000002 -0.00000000 0.00000000 0.00 -0.00 0.00 0.00000000 0.00000002 0.00000000 0.00 0.00 0.00 0.00000000 0.00000000 0.00000091 0.00 0.00 0.13 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -605.7994201881 Ry new trust radius = 0.0000220727 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (crystal) Ga 0.333333299 0.666666701 -0.000881921 Ga 0.666666701 0.333333299 0.499402357 N 0.333333438 0.666666562 0.375697836 N 0.666666562 0.333333438 0.875781727 Writing output data file GaN.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000015 0.000000 total cpu time spent up to now is 31.6 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.77E-13, avg # of iterations = 4.3 total cpu time spent up to now is 38.6 secs total energy = -605.79942019 Ry Harris-Foulkes estimate = -605.79941999 Ry estimated scf accuracy < 1.4E-10 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.97E-13, avg # of iterations = 3.2 total cpu time spent up to now is 42.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1811 PWs) bands (ev): -4.5759 -3.6221 -1.9951 -1.9789 -1.9789 -1.9167 -1.9167 -1.7201 -1.7201 -1.6193 -1.6193 -0.3742 4.2710 10.4075 10.4075 11.4201 11.4688 11.4688 k = 0.0000 0.0000 0.0767 ( 1816 PWs) bands (ev): -4.5291 -3.6406 -1.9834 -1.9781 -1.9781 -1.9205 -1.9205 -1.7148 -1.7148 -1.6219 -1.6219 -0.5471 4.5743 10.4458 10.4458 10.9070 11.4264 11.4264 k = 0.0000 0.0000 0.1534 ( 1840 PWs) bands (ev): -4.3969 -3.7025 -1.9752 -1.9752 -1.9405 -1.9307 -1.9307 -1.7004 -1.7004 -1.6296 -1.6296 -0.9376 5.3541 9.9017 10.5559 10.5559 11.3065 11.3065 k = 0.0000 0.0000 0.2301 ( 1846 PWs) bands (ev): -4.2051 -3.8204 -1.9687 -1.9687 -1.9443 -1.9443 -1.8423 -1.6809 -1.6809 -1.6426 -1.6426 -1.3436 6.3991 8.7550 10.7231 10.7231 11.1294 11.1294 k = 0.0000 0.0000-0.3067 ( 1834 PWs) bands (ev): -4.0028 -3.9912 -1.9599 -1.9599 -1.9560 -1.9560 -1.6618 -1.6618 -1.6590 -1.6590 -1.6539 -1.6513 7.5608 7.5666 10.9192 10.9192 10.9292 10.9292 k = 0.0000 0.1155 0.0000 ( 1819 PWs) bands (ev): -4.4761 -3.5963 -1.9850 -1.9643 -1.9481 -1.9051 -1.8968 -1.7288 -1.7211 -1.6367 -1.6170 -0.3033 4.4159 9.6746 10.1964 10.6242 11.3190 11.3763 k = 0.0000 0.1155 0.0767 ( 1821 PWs) bands (ev): -4.4313 -3.6124 -1.9799 -1.9633 -1.9420 -1.9084 -1.9006 -1.7213 -1.7159 -1.6405 -1.6198 -0.4710 4.7066 9.7202 10.2382 10.3456 11.2123 11.3279 k = 0.0000 0.1155 0.1534 ( 1839 PWs) bands (ev): -4.3055 -3.6667 -1.9696 -1.9595 -1.9243 -1.9110 -1.9037 -1.7016 -1.6997 -1.6522 -1.6283 -0.8526 5.4544 9.5758 9.9005 10.3583 10.9839 11.1917 k = 0.0000 0.1155 0.2301 ( 1843 PWs) bands (ev): -4.1250 -3.7718 -1.9595 -1.9518 -1.9347 -1.9252 -1.8265 -1.6819 -1.6796 -1.6539 -1.6422 -1.2508 6.4504 8.6204 10.1078 10.5415 10.6967 10.9923 k = 0.0000 0.1155-0.3067 ( 1846 PWs) bands (ev): -3.9379 -3.9264 -1.9499 -1.9461 -1.9418 -1.9379 -1.7279 -1.7252 -1.6623 -1.6595 -1.5380 -1.5359 7.5393 7.5442 10.3853 10.3946 10.7584 10.7686 k = 0.0000 0.2309 0.0000 ( 1822 PWs) bands (ev): -4.2158 -3.5382 -1.9530 -1.9325 -1.8805 -1.8443 -1.8251 -1.7502 -1.7151 -1.6651 -1.6117 -0.1111 4.8260 8.1589 9.2571 9.7060 10.9910 11.1185 k = 0.0000 0.2309 0.0767 ( 1829 PWs) bands (ev): -4.1776 -3.5486 -1.9517 -1.9301 -1.8866 -1.8483 -1.8207 -1.7357 -1.7107 -1.6648 -1.6150 -0.2627 5.0681 8.2306 9.0903 9.7542 10.9220 11.0578 k = 0.0000 0.2309 0.1534 ( 1832 PWs) bands (ev): -4.0720 -3.5848 -1.9466 -1.9227 -1.8975 -1.8597 -1.8092 -1.7164 -1.6982 -1.6373 -1.6249 -0.6189 5.6834 8.3602 8.7604 9.8935 10.6474 10.8887 k = 0.0000 0.2309 0.2301 ( 1839 PWs) bands (ev): -3.9252 -3.6580 -1.9359 -1.9104 -1.9100 -1.8759 -1.7875 -1.7292 -1.6801 -1.6403 -1.5303 -1.0103 6.4652 7.9431 8.9894 10.1077 10.1432 10.6450 k = 0.0000 0.2309-0.3067 ( 1830 PWs) bands (ev): -3.7813 -3.7702 -1.9244 -1.9214 -1.8958 -1.8922 -1.7588 -1.7560 -1.6610 -1.6582 -1.3269 -1.3249 7.2491 7.2501 9.5310 9.5368 10.3650 10.3756 k = 0.0000 0.3464 0.0000 ( 1826 PWs) bands (ev): -3.9124 -3.4850 -1.9294 -1.9094 -1.8336 -1.7805 -1.7627 -1.7284 -1.6868 -1.6047 -1.4798 0.1291 5.3462 6.7385 7.9027 9.1792 10.4075 10.7947 k = 0.0000 0.3464 0.0767 ( 1827 PWs) bands (ev): -3.8848 -3.4896 -1.9312 -1.9045 -1.8444 -1.7849 -1.7597 -1.7263 -1.6845 -1.6084 -1.4520 0.0097 5.4224 6.9093 7.7753 9.2331 10.4397 10.7229 k = 0.0000 0.3464 0.1534 ( 1834 PWs) bands (ev): -3.8103 -3.5072 -1.9335 -1.8904 -1.8667 -1.7981 -1.7556 -1.7250 -1.6772 -1.6188 -1.3636 -0.2874 5.6269 7.0838 7.7804 9.3889 10.3759 10.5245 k = 0.0000 0.3464 0.2301 ( 1829 PWs) bands (ev): -3.7114 -3.5468 -1.9292 -1.8924 -1.8692 -1.8186 -1.7489 -1.7302 -1.6653 -1.6333 -1.2039 -0.6422 5.9283 6.7354 8.4625 9.6298 9.9914 10.2420 k = 0.0000 0.3464-0.3067 ( 1836 PWs) bands (ev): -3.6216 -3.6113 -1.9159 -1.9138 -1.8455 -1.8421 -1.7406 -1.7387 -1.6512 -1.6484 -0.9632 -0.9606 6.3054 6.3111 9.2902 9.2936 9.9218 9.9329 k = 0.0000 0.4619 0.0000 ( 1850 PWs) bands (ev): -3.7025 -3.4567 -1.9272 -1.9037 -1.8127 -1.7601 -1.7325 -1.7187 -1.6468 -1.5966 -0.9344 0.2207 5.1709 6.3701 7.0026 8.7951 9.6513 10.5377 k = 0.0000 0.4619 0.0767 ( 1841 PWs) bands (ev): -3.6845 -3.4575 -1.9312 -1.8968 -1.8170 -1.7774 -1.7374 -1.6989 -1.6462 -1.6002 -0.9091 0.1548 5.0663 6.3301 7.1894 8.8525 9.7860 10.4590 k = 0.0000 0.4619 0.1534 ( 1832 PWs) bands (ev): -3.6367 -3.4631 -1.9384 -1.8770 -1.8540 -1.7645 -1.7531 -1.6824 -1.6437 -1.6094 -0.8304 -0.0225 4.9575 6.0062 7.8368 9.0189 9.9908 10.2421 k = 0.0000 0.4619 0.2301 ( 1823 PWs) bands (ev): -3.5753 -3.4812 -1.9394 -1.8963 -1.8474 -1.7792 -1.7341 -1.6847 -1.6388 -1.6203 -0.6929 -0.2595 5.0089 5.5891 8.6638 9.2765 9.9191 9.9353 k = 0.0000 0.4619-0.3067 ( 1826 PWs) bands (ev): -3.5239 -3.5142 -1.9272 -1.9252 -1.8144 -1.8110 -1.7048 -1.7037 -1.6323 -1.6292 -0.4985 -0.4952 5.2286 5.2367 9.4284 9.4323 9.5901 9.6016 k = 0.0000-0.5774 0.0000 ( 1834 PWs) bands (ev): -3.6339 -3.4494 -1.9307 -1.9037 -1.8054 -1.7642 -1.7157 -1.7058 -1.6279 -1.5923 -0.4765 0.0584 4.9054 6.0895 7.1645 8.6560 9.1916 10.4415 k = 0.0000-0.5774 0.0767 ( 1844 PWs) bands (ev): -3.6195 -3.4489 -1.9352 -1.8962 -1.7984 -1.7939 -1.7212 -1.6843 -1.6275 -1.5960 -0.4630 0.0344 4.7976 5.9036 7.4441 8.7146 9.3798 10.3603 k = 0.0000-0.5774 0.1534 ( 1836 PWs) bands (ev): -3.5813 -3.4505 -1.9434 -1.8745 -1.8524 -1.7643 -1.7383 -1.6649 -1.6265 -1.6046 -0.4214 -0.0351 4.6349 5.4943 8.0994 8.8845 9.7267 10.1372 k = 0.0000-0.5774 0.2301 ( 1838 PWs) bands (ev): -3.5328 -3.4615 -1.9455 -1.9005 -1.8420 -1.7670 -1.7257 -1.6667 -1.6243 -1.6134 -0.3498 -0.1379 4.6020 5.0714 8.8651 9.1477 9.8221 9.8445 k = 0.0000-0.5774-0.3067 ( 1824 PWs) bands (ev): -3.4940 -3.4846 -1.9336 -1.9315 -1.8056 -1.8021 -1.6898 -1.6890 -1.6217 -1.6185 -0.2526 -0.2491 4.7493 4.7580 9.4687 9.4802 9.5201 9.5241 k = 0.1000 0.1732 0.0000 ( 1825 PWs) bands (ev): -4.2956 -3.5547 -1.9597 -1.9434 -1.8935 -1.8855 -1.8405 -1.7417 -1.7205 -1.6618 -1.6122 -0.1712 4.6944 8.7265 9.3285 10.0486 11.1029 11.1103 k = 0.1000 0.1732 0.0767 ( 1834 PWs) bands (ev): -4.2552 -3.5668 -1.9579 -1.9413 -1.8922 -1.8888 -1.8405 -1.7277 -1.7168 -1.6661 -1.6146 -0.3283 4.9554 8.7954 9.2425 9.9772 11.0362 11.0441 k = 0.1000 0.1732 0.1534 ( 1837 PWs) bands (ev): -4.1428 -3.6082 -1.9517 -1.9350 -1.8993 -1.8895 -1.8322 -1.7095 -1.6852 -1.6765 -1.6199 -0.6934 5.6237 8.8692 9.0010 9.9630 10.7734 10.8806 k = 0.1000 0.1732 0.2301 ( 1834 PWs) bands (ev): -3.9850 -3.6909 -1.9411 -1.9249 -1.9121 -1.8964 -1.7995 -1.7198 -1.6755 -1.6482 -1.5758 -1.0871 6.4926 8.2157 9.3367 10.0694 10.3741 10.6480 k = 0.1000 0.1732-0.3067 ( 1836 PWs) bands (ev): -3.8273 -3.8161 -1.9297 -1.9264 -1.9113 -1.9080 -1.7561 -1.7535 -1.6616 -1.6591 -1.3951 -1.3931 7.3939 7.3962 9.7712 9.7784 10.3950 10.4054 k = 0.1000 0.2887 0.0000 ( 1833 PWs) bands (ev): -4.0130 -3.5012 -1.9267 -1.9235 -1.8469 -1.8225 -1.7599 -1.7110 -1.6992 -1.6521 -1.5702 0.0533 5.1826 7.4047 8.2105 9.2601 10.6723 10.6827 k = 0.1000 0.2887 0.0767 ( 1831 PWs) bands (ev): -3.9814 -3.5076 -1.9255 -1.9212 -1.8553 -1.8272 -1.7537 -1.7197 -1.6908 -1.6470 -1.5541 -0.0802 5.3510 7.5179 8.1210 9.2481 10.5905 10.6940 k = 0.1000 0.2887 0.1534 ( 1832 PWs) bands (ev): -3.8955 -3.5309 -1.9252 -1.9088 -1.8704 -1.8376 -1.7534 -1.7334 -1.6782 -1.6409 -1.4850 -0.4046 5.7639 7.6387 8.0776 9.3093 10.3717 10.5762 k = 0.1000 0.2887 0.2301 ( 1837 PWs) bands (ev): -3.7797 -3.5811 -1.9180 -1.8930 -1.8841 -1.8514 -1.7596 -1.7479 -1.6656 -1.6440 -1.3389 -0.7793 6.2642 7.2604 8.6324 9.4912 10.0273 10.2114 k = 0.1000 0.2887-0.3067 ( 1838 PWs) bands (ev): -3.6716 -3.6610 -1.9050 -1.9029 -1.8708 -1.8677 -1.7597 -1.7580 -1.6545 -1.6524 -1.1052 -1.1029 6.7700 6.7735 9.3422 9.3454 9.8452 9.8551 k = 0.1000 0.4041 0.0000 ( 1833 PWs) bands (ev): -3.7611 -3.4648 -1.9287 -1.9019 -1.8056 -1.7682 -1.7574 -1.7207 -1.6654 -1.6135 -1.1620 0.2469 5.4565 6.5003 7.2658 8.5548 10.0036 10.3006 k = 0.1000 0.4041 0.0767 ( 1830 PWs) bands (ev): -3.7401 -3.4665 -1.9240 -1.9036 -1.8199 -1.7669 -1.7585 -1.7169 -1.6612 -1.6182 -1.1338 0.1563 5.3880 6.6424 7.2854 8.5938 10.0784 10.2370 k = 0.1000 0.4041 0.1534 ( 1831 PWs) bands (ev): -3.6841 -3.4751 -1.9210 -1.8949 -1.8471 -1.7805 -1.7526 -1.7112 -1.6543 -1.6272 -1.0457 -0.0786 5.3572 6.4921 7.7686 8.7508 9.9220 10.2641 k = 0.1000 0.4041 0.2301 ( 1832 PWs) bands (ev): -3.6118 -3.4986 -1.9199 -1.8869 -1.8588 -1.8014 -1.7444 -1.7166 -1.6480 -1.6329 -0.8896 -0.3767 5.4797 6.1114 8.5124 9.0616 9.5783 10.1040 k = 0.1000 0.4041-0.3067 ( 1834 PWs) bands (ev): -3.5498 -3.5399 -1.9089 -1.9071 -1.8316 -1.8282 -1.7318 -1.7310 -1.6406 -1.6384 -0.6635 -0.6604 5.7425 5.7496 9.1004 9.1065 9.6253 9.6288 k = 0.1000 0.5196 0.0000 ( 1834 PWs) bands (ev): -3.6294 -3.4517 -1.9375 -1.8957 -1.7901 -1.7623 -1.7235 -1.7136 -1.6412 -1.6045 -0.5725 0.1786 5.0720 6.2234 7.1458 8.2431 9.2901 10.0790 k = 0.1000 0.5196 0.0767 ( 1841 PWs) bands (ev): -3.6150 -3.4509 -1.9329 -1.8973 -1.7984 -1.7744 -1.7312 -1.6924 -1.6402 -1.6094 -0.5532 0.1429 4.9652 6.0596 7.3898 8.3295 9.4604 9.9917 k = 0.1000 0.5196 0.1534 ( 1834 PWs) bands (ev): -3.5771 -3.4515 -1.9295 -1.8870 -1.8438 -1.7554 -1.7458 -1.6759 -1.6381 -1.6195 -0.4942 0.0422 4.8120 5.6754 7.9225 8.6239 9.6121 9.9102 k = 0.1000 0.5196 0.2301 ( 1834 PWs) bands (ev): -3.5295 -3.4610 -1.9294 -1.8890 -1.8533 -1.7756 -1.7254 -1.6794 -1.6361 -1.6257 -0.3944 -0.1024 4.7920 5.2662 8.4270 9.1436 9.3034 9.9952 k = 0.1000 0.5196-0.3067 ( 1834 PWs) bands (ev): -3.4920 -3.4825 -1.9186 -1.9167 -1.8152 -1.8118 -1.6990 -1.6985 -1.6324 -1.6297 -0.2599 -0.2564 4.9467 4.9553 8.8598 8.8685 9.7231 9.7258 k = 0.2000 0.3464 0.0000 ( 1833 PWs) bands (ev): -3.7839 -3.4685 -1.9410 -1.8782 -1.8142 -1.7844 -1.7674 -1.7088 -1.6723 -1.6336 -1.2285 0.2536 5.5607 7.0028 7.0488 8.3810 9.9803 10.1577 k = 0.2000 0.3464 0.0767 ( 1826 PWs) bands (ev): -3.7617 -3.4705 -1.9338 -1.8838 -1.8188 -1.8019 -1.7449 -1.7218 -1.6627 -1.6403 -1.1999 0.1541 5.5528 6.9786 7.2646 8.3362 9.8809 10.2509 k = 0.2000 0.3464 0.1534 ( 1819 PWs) bands (ev): -3.7025 -3.4800 -1.9140 -1.8938 -1.8325 -1.8170 -1.7424 -1.7284 -1.6509 -1.6490 -1.1106 -0.1007 5.6035 6.7494 7.9111 8.3470 9.6156 10.3400 k = 0.2000 0.3464 0.2301 ( 1834 PWs) bands (ev): -3.6258 -3.5054 -1.8960 -1.8886 -1.8510 -1.8295 -1.7558 -1.7391 -1.6474 -1.6418 -0.9513 -0.4179 5.7742 6.4058 8.5284 8.7070 9.2794 10.1389 k = 0.2000 0.3464-0.3067 ( 1842 PWs) bands (ev): -3.5597 -3.5497 -1.8867 -1.8859 -1.8480 -1.8452 -1.7551 -1.7546 -1.6421 -1.6406 -0.7179 -0.7149 6.0524 6.0587 8.8236 8.8331 9.5804 9.5825 k = 0.2000 0.4619 0.0000 ( 1828 PWs) bands (ev): -3.6215 -3.4559 -1.9587 -1.8507 -1.7745 -1.7643 -1.7506 -1.7208 -1.6582 -1.6287 -0.6752 0.3197 5.5056 6.3079 7.2370 7.5515 9.4148 9.4968 k = 0.2000 0.4619 0.0767 ( 1831 PWs) bands (ev): -3.6073 -3.4545 -1.9498 -1.8595 -1.7936 -1.7635 -1.7429 -1.7173 -1.6529 -1.6361 -0.6501 0.2687 5.3877 6.2240 7.3499 7.7181 9.3139 9.6507 k = 0.2000 0.4619 0.1534 ( 1830 PWs) bands (ev): -3.5700 -3.4535 -1.9250 -1.8757 -1.8233 -1.7746 -1.7366 -1.7090 -1.6535 -1.6402 -0.5737 0.1284 5.2287 5.9619 7.4830 8.3377 9.0127 9.9564 k = 0.2000 0.4619 0.2301 ( 1831 PWs) bands (ev): -3.5237 -3.4605 -1.8968 -1.8808 -1.8489 -1.7946 -1.7351 -1.7171 -1.6511 -1.6362 -0.4450 -0.0659 5.2066 5.6277 7.7471 8.5464 9.1491 10.0623 k = 0.2000 0.4619-0.3067 ( 1828 PWs) bands (ev): -3.4886 -3.4791 -1.8867 -1.8852 -1.8304 -1.8273 -1.7301 -1.7293 -1.6414 -1.6398 -0.2711 -0.2675 5.3469 5.3548 8.1196 8.1299 9.7687 9.7718 k = 0.2000 0.5774 0.0000 ( 1832 PWs) bands (ev): -3.5624 -3.4580 -1.9660 -1.8461 -1.7610 -1.7581 -1.7300 -1.7211 -1.6623 -1.6261 -0.2548 0.1785 5.3134 6.2107 6.9351 7.8391 8.9469 9.2714 k = 0.2000 0.5774 0.0767 ( 1837 PWs) bands (ev): -3.5515 -3.4549 -1.9565 -1.8550 -1.7834 -1.7517 -1.7419 -1.6962 -1.6616 -1.6340 -0.2412 0.1619 5.2121 6.0306 6.9766 8.1138 9.0386 9.2689 k = 0.2000 0.5774 0.1534 ( 1847 PWs) bands (ev): -3.5231 -3.4490 -1.9301 -1.8702 -1.8257 -1.7553 -1.7338 -1.6802 -1.6593 -1.6488 -0.2004 0.1133 5.0334 5.6500 7.1492 8.7296 8.7624 9.6482 k = 0.2000 0.5774 0.2301 ( 1832 PWs) bands (ev): -3.4889 -3.4481 -1.9009 -1.8676 -1.8630 -1.7839 -1.7168 -1.6894 -1.6552 -1.6503 -0.1346 0.0380 4.9490 5.2807 7.4583 8.3260 9.3957 9.9457 k = 0.2000 0.5774-0.3067 ( 1834 PWs) bands (ev): -3.4658 -3.4565 -1.8878 -1.8863 -1.8292 -1.8259 -1.7034 -1.7026 -1.6518 -1.6501 -0.0523 -0.0487 5.0270 5.0356 7.8621 7.8725 9.8640 9.8673 k = 0.3000 0.5196 0.0000 ( 1823 PWs) bands (ev): -3.5281 -3.4695 -1.9788 -1.7940 -1.7599 -1.7553 -1.7424 -1.7296 -1.6780 -1.6389 -0.1633 0.2258 5.8236 5.9328 6.5397 7.9773 8.8043 8.8246 k = 0.3000 0.5196 0.0767 ( 1831 PWs) bands (ev): -3.5191 -3.4649 -1.9686 -1.8125 -1.7821 -1.7563 -1.7267 -1.7174 -1.6748 -1.6490 -0.1496 0.2119 5.6648 5.8785 6.4952 8.2563 8.6721 9.0521 k = 0.3000 0.5196 0.1534 ( 1839 PWs) bands (ev): -3.4961 -3.4544 -1.9392 -1.8405 -1.8164 -1.7641 -1.7099 -1.7055 -1.6709 -1.6664 -0.1098 0.1707 5.3881 5.6476 6.5938 8.2929 8.8959 9.5227 k = 0.3000 0.5196 0.2301 ( 1840 PWs) bands (ev): -3.4701 -3.4464 -1.8951 -1.8598 -1.8445 -1.7908 -1.7098 -1.7060 -1.6719 -1.6608 -0.0474 0.1065 5.2105 5.3709 6.9003 7.8212 9.5264 9.8962 k = 0.3000 0.5196-0.3067 ( 1838 PWs) bands (ev): -3.4557 -3.4465 -1.8653 -1.8644 -1.8384 -1.8355 -1.7113 -1.7093 -1.6631 -1.6623 0.0272 0.0309 5.2012 5.2095 7.3255 7.3365 9.9150 9.9184 k = 0.0000-0.1155 0.0767 ( 1821 PWs) bands (ev): -4.4313 -3.6124 -1.9802 -1.9632 -1.9414 -1.9086 -1.9007 -1.7214 -1.7158 -1.6404 -1.6199 -0.4710 4.7066 9.7199 10.2382 10.3463 11.2120 11.3279 k = 0.0000-0.1155 0.1534 ( 1839 PWs) bands (ev): -4.3055 -3.6667 -1.9701 -1.9593 -1.9225 -1.9113 -1.9049 -1.7014 -1.7003 -1.6518 -1.6284 -0.8526 5.4544 9.5748 9.9018 10.3582 10.9836 11.1917 k = 0.0000-0.1155 0.2301 ( 1843 PWs) bands (ev): -4.1250 -3.7718 -1.9601 -1.9516 -1.9339 -1.9255 -1.8264 -1.6817 -1.6811 -1.6526 -1.6424 -1.2508 6.4504 8.6203 10.1082 10.5415 10.6964 10.9923 k = 0.0000-0.2309 0.0767 ( 1829 PWs) bands (ev): -4.1776 -3.5486 -1.9524 -1.9299 -1.8847 -1.8486 -1.8215 -1.7369 -1.7104 -1.6640 -1.6151 -0.2627 5.0681 8.2299 9.0913 9.7542 10.9217 11.0578 k = 0.0000-0.2309 0.1534 ( 1832 PWs) bands (ev): -4.0720 -3.5847 -1.9480 -1.9224 -1.8949 -1.8601 -1.8094 -1.7185 -1.6978 -1.6361 -1.6251 -0.6189 5.6835 8.3576 8.7635 9.8935 10.6469 10.8887 k = 0.0000-0.2309 0.2301 ( 1839 PWs) bands (ev): -3.9252 -3.6580 -1.9378 -1.9100 -1.9076 -1.8764 -1.7869 -1.7308 -1.6797 -1.6406 -1.5299 -1.0103 6.4654 7.9421 8.9910 10.1077 10.1425 10.6450 k = 0.0000-0.3464 0.0767 ( 1827 PWs) bands (ev): -3.8848 -3.4896 -1.9317 -1.9044 -1.8427 -1.7853 -1.7614 -1.7258 -1.6841 -1.6086 -1.4520 0.0097 5.4227 6.9079 7.7767 9.2331 10.4394 10.7229 k = 0.0000-0.3464 0.1534 ( 1834 PWs) bands (ev): -3.8104 -3.5071 -1.9345 -1.8902 -1.8645 -1.7987 -1.7573 -1.7245 -1.6764 -1.6192 -1.3637 -0.2873 5.6273 7.0812 7.7830 9.3889 10.3756 10.5245 k = 0.0000-0.3464 0.2301 ( 1829 PWs) bands (ev): -3.7114 -3.5468 -1.9306 -1.8903 -1.8688 -1.8192 -1.7501 -1.7297 -1.6645 -1.6339 -1.2040 -0.6421 5.9288 6.7342 8.4637 9.6298 9.9909 10.2420 k = 0.0000-0.4619 0.0767 ( 1841 PWs) bands (ev): -3.6845 -3.4575 -1.9313 -1.8967 -1.8157 -1.7789 -1.7377 -1.6985 -1.6457 -1.6005 -0.9092 0.1549 5.0666 6.3288 7.1906 8.8525 9.7858 10.4590 k = 0.0000-0.4619 0.1534 ( 1832 PWs) bands (ev): -3.6367 -3.4630 -1.9388 -1.8769 -1.8529 -1.7655 -1.7535 -1.6819 -1.6429 -1.6100 -0.8306 -0.0224 4.9579 6.0054 7.8376 9.0189 9.9905 10.2421 k = 0.0000-0.4619 0.2301 ( 1823 PWs) bands (ev): -3.5753 -3.4811 -1.9399 -1.8955 -1.8472 -1.7796 -1.7348 -1.6842 -1.6379 -1.6211 -0.6932 -0.2593 5.0093 5.5886 8.6643 9.2765 9.9188 9.9353 k =-0.1000-0.2887 0.0767 ( 1831 PWs) bands (ev): -3.9814 -3.5076 -1.9263 -1.9209 -1.8535 -1.8282 -1.7543 -1.7198 -1.6907 -1.6469 -1.5540 -0.0802 5.3511 7.5170 8.1220 9.2482 10.5895 10.6948 k =-0.1000-0.2887 0.1534 ( 1832 PWs) bands (ev): -3.8955 -3.5309 -1.9263 -1.9085 -1.8681 -1.8386 -1.7535 -1.7342 -1.6775 -1.6412 -1.4850 -0.4045 5.7641 7.6365 8.0800 9.3094 10.3708 10.5768 k =-0.1000-0.2887 0.2301 ( 1837 PWs) bands (ev): -3.7797 -3.5811 -1.9195 -1.8920 -1.8824 -1.8522 -1.7591 -1.7490 -1.6649 -1.6445 -1.3389 -0.7792 6.2645 7.2596 8.6334 9.4915 10.0254 10.2126 k =-0.1000-0.4041 0.0767 ( 1830 PWs) bands (ev): -3.7401 -3.4665 -1.9241 -1.9038 -1.8180 -1.7680 -1.7601 -1.7158 -1.6607 -1.6185 -1.1339 0.1564 5.3883 6.6406 7.2870 8.5939 10.0770 10.2382 k =-0.1000-0.4041 0.1534 ( 1831 PWs) bands (ev): -3.6842 -3.4750 -1.9216 -1.8947 -1.8453 -1.7812 -1.7541 -1.7107 -1.6529 -1.6280 -1.0459 -0.0785 5.3576 6.4909 7.7697 8.7511 9.9207 10.2649 k =-0.1000-0.4041 0.2301 ( 1832 PWs) bands (ev): -3.6118 -3.4986 -1.9210 -1.8856 -1.8582 -1.8019 -1.7451 -1.7166 -1.6461 -1.6343 -0.8898 -0.3766 5.4801 6.1107 8.5126 9.0633 9.5760 10.1047 k =-0.1000-0.5196 0.0767 ( 1841 PWs) bands (ev): -3.6151 -3.4509 -1.9329 -1.8974 -1.7970 -1.7758 -1.7314 -1.6921 -1.6400 -1.6096 -0.5533 0.1429 4.9654 6.0591 7.3901 8.3297 9.4599 9.9919 k =-0.1000-0.5196 0.1534 ( 1834 PWs) bands (ev): -3.5772 -3.4514 -1.9296 -1.8870 -1.8433 -1.7557 -1.7463 -1.6758 -1.6371 -1.6202 -0.4944 0.0423 4.8122 5.6751 7.9227 8.6244 9.6108 9.9110 k =-0.1000-0.5196 0.2301 ( 1834 PWs) bands (ev): -3.5295 -3.4610 -1.9297 -1.8886 -1.8532 -1.7757 -1.7257 -1.6795 -1.6343 -1.6271 -0.3946 -0.1023 4.7922 5.2659 8.4268 9.1475 9.2994 9.9956 k =-0.2000-0.4619 0.0767 ( 1831 PWs) bands (ev): -3.6073 -3.4545 -1.9498 -1.8598 -1.7917 -1.7649 -1.7444 -1.7160 -1.6525 -1.6364 -0.6501 0.2687 5.3879 6.2236 7.3498 7.7188 9.3131 9.6513 k =-0.2000-0.4619 0.1534 ( 1830 PWs) bands (ev): -3.5700 -3.4534 -1.9251 -1.8761 -1.8222 -1.7751 -1.7374 -1.7087 -1.6519 -1.6414 -0.5738 0.1284 5.2288 5.9615 7.4828 8.3389 9.0116 9.9567 k =-0.2000-0.4619 0.2301 ( 1831 PWs) bands (ev): -3.5238 -3.4605 -1.8973 -1.8805 -1.8484 -1.7948 -1.7351 -1.7176 -1.6499 -1.6371 -0.4451 -0.0658 5.2068 5.6274 7.7470 8.5473 9.1482 10.0626 highest occupied level (ev): 11.4688 ! total energy = -605.79942019 Ry Harris-Foulkes estimate = -605.79942019 Ry estimated scf accuracy < 4.0E-11 Ry total all-electron energy = -7988.728657 Ry The total energy is the sum of the following terms: one-electron contribution = -185.17276215 Ry hartree contribution = 69.71018551 Ry xc contribution = -93.46433063 Ry ewald contribution = -233.58993210 Ry one-center paw contrib. = -163.28258082 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 0.00000000 -0.00000594 atom 2 type 2 force = 0.00000000 0.00000000 -0.00001477 atom 3 type 1 force = 0.00000000 0.00000000 0.00001249 atom 4 type 1 force = 0.00000000 0.00000000 0.00000822 Total force = 0.000022 Total SCF correction = 0.000011 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.02 -0.00000011 0.00000000 0.00000000 -0.02 0.00 0.00 0.00000000 -0.00000011 -0.00000000 0.00 -0.02 -0.00 0.00000000 0.00000000 0.00000067 0.00 0.00 0.10 number of scf cycles = 2 number of bfgs steps = 1 energy old = -605.7994201881 Ry energy new = -605.7994201888 Ry CASE: energy _new < energy _old small trust_radius: resetting bfgs history new trust radius = 0.0000147665 bohr new conv_thr = 1.0E-12 Ry ATOMIC_POSITIONS (crystal) Ga 0.333333299 0.666666701 -0.000882527 Ga 0.666666701 0.333333299 0.499400851 N 0.333333438 0.666666562 0.375699110 N 0.666666562 0.333333438 0.875782565 Writing output data file GaN.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000015 0.000000 total cpu time spent up to now is 43.3 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.90E-13, avg # of iterations = 4.1 total cpu time spent up to now is 50.1 secs total energy = -605.79942019 Ry Harris-Foulkes estimate = -605.79942009 Ry estimated scf accuracy < 2.7E-10 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.57E-13, avg # of iterations = 3.6 total cpu time spent up to now is 53.7 secs total energy = -605.79942019 Ry Harris-Foulkes estimate = -605.79942019 Ry estimated scf accuracy < 1.8E-10 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.07E-13, avg # of iterations = 3.0 total cpu time spent up to now is 56.9 secs total energy = -605.79942019 Ry Harris-Foulkes estimate = -605.79942019 Ry estimated scf accuracy < 1.5E-12 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.2 total cpu time spent up to now is 59.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1811 PWs) bands (ev): -4.5759 -3.6221 -1.9951 -1.9789 -1.9789 -1.9167 -1.9167 -1.7201 -1.7201 -1.6193 -1.6193 -0.3742 4.2710 10.4075 10.4075 11.4201 11.4687 11.4688 k = 0.0000 0.0000 0.0767 ( 1816 PWs) bands (ev): -4.5291 -3.6406 -1.9834 -1.9781 -1.9781 -1.9205 -1.9205 -1.7148 -1.7148 -1.6219 -1.6219 -0.5471 4.5743 10.4458 10.4458 10.9070 11.4264 11.4264 k = 0.0000 0.0000 0.1534 ( 1840 PWs) bands (ev): -4.3969 -3.7025 -1.9752 -1.9752 -1.9405 -1.9308 -1.9308 -1.7004 -1.7004 -1.6296 -1.6296 -0.9376 5.3541 9.9018 10.5559 10.5559 11.3065 11.3065 k = 0.0000 0.0000 0.2301 ( 1846 PWs) bands (ev): -4.2051 -3.8204 -1.9687 -1.9687 -1.9443 -1.9443 -1.8423 -1.6809 -1.6809 -1.6426 -1.6426 -1.3436 6.3991 8.7551 10.7231 10.7231 11.1294 11.1294 k = 0.0000 0.0000-0.3067 ( 1834 PWs) bands (ev): -4.0028 -3.9912 -1.9599 -1.9599 -1.9560 -1.9560 -1.6618 -1.6618 -1.6590 -1.6590 -1.6539 -1.6513 7.5608 7.5666 10.9192 10.9192 10.9292 10.9292 k = 0.0000 0.1155 0.0000 ( 1819 PWs) bands (ev): -4.4761 -3.5963 -1.9850 -1.9643 -1.9481 -1.9051 -1.8968 -1.7288 -1.7211 -1.6368 -1.6170 -0.3033 4.4160 9.6746 10.1964 10.6242 11.3190 11.3763 k = 0.0000 0.1155 0.0767 ( 1821 PWs) bands (ev): -4.4313 -3.6124 -1.9799 -1.9633 -1.9420 -1.9084 -1.9006 -1.7213 -1.7159 -1.6405 -1.6198 -0.4710 4.7067 9.7202 10.2382 10.3457 11.2123 11.3279 k = 0.0000 0.1155 0.1534 ( 1839 PWs) bands (ev): -4.3055 -3.6668 -1.9696 -1.9595 -1.9243 -1.9110 -1.9037 -1.7016 -1.6997 -1.6522 -1.6283 -0.8526 5.4544 9.5758 9.9005 10.3583 10.9839 11.1917 k = 0.0000 0.1155 0.2301 ( 1843 PWs) bands (ev): -4.1250 -3.7718 -1.9596 -1.9518 -1.9347 -1.9252 -1.8265 -1.6819 -1.6796 -1.6539 -1.6422 -1.2508 6.4504 8.6204 10.1078 10.5415 10.6967 10.9922 k = 0.0000 0.1155-0.3067 ( 1846 PWs) bands (ev): -3.9379 -3.9264 -1.9498 -1.9462 -1.9418 -1.9379 -1.7279 -1.7252 -1.6623 -1.6595 -1.5380 -1.5359 7.5394 7.5442 10.3854 10.3945 10.7585 10.7686 k = 0.0000 0.2309 0.0000 ( 1822 PWs) bands (ev): -4.2158 -3.5382 -1.9530 -1.9325 -1.8805 -1.8443 -1.8251 -1.7502 -1.7151 -1.6651 -1.6117 -0.1111 4.8260 8.1589 9.2571 9.7060 10.9910 11.1184 k = 0.0000 0.2309 0.0767 ( 1829 PWs) bands (ev): -4.1776 -3.5486 -1.9517 -1.9301 -1.8866 -1.8483 -1.8207 -1.7357 -1.7107 -1.6648 -1.6150 -0.2627 5.0681 8.2306 9.0903 9.7542 10.9220 11.0577 k = 0.0000 0.2309 0.1534 ( 1832 PWs) bands (ev): -4.0720 -3.5848 -1.9466 -1.9227 -1.8974 -1.8597 -1.8092 -1.7164 -1.6982 -1.6373 -1.6249 -0.6189 5.6835 8.3602 8.7604 9.8935 10.6474 10.8887 k = 0.0000 0.2309 0.2301 ( 1839 PWs) bands (ev): -3.9252 -3.6580 -1.9359 -1.9104 -1.9100 -1.8759 -1.7875 -1.7292 -1.6801 -1.6403 -1.5303 -1.0103 6.4652 7.9431 8.9894 10.1077 10.1432 10.6450 k = 0.0000 0.2309-0.3067 ( 1830 PWs) bands (ev): -3.7812 -3.7702 -1.9244 -1.9215 -1.8958 -1.8922 -1.7588 -1.7560 -1.6610 -1.6582 -1.3269 -1.3249 7.2492 7.2501 9.5310 9.5367 10.3650 10.3756 k = 0.0000 0.3464 0.0000 ( 1826 PWs) bands (ev): -3.9124 -3.4850 -1.9294 -1.9094 -1.8336 -1.7805 -1.7627 -1.7284 -1.6868 -1.6047 -1.4798 0.1291 5.3462 6.7385 7.9027 9.1792 10.4076 10.7947 k = 0.0000 0.3464 0.0767 ( 1827 PWs) bands (ev): -3.8848 -3.4896 -1.9312 -1.9045 -1.8444 -1.7849 -1.7597 -1.7263 -1.6845 -1.6084 -1.4520 0.0097 5.4225 6.9093 7.7752 9.2331 10.4397 10.7229 k = 0.0000 0.3464 0.1534 ( 1834 PWs) bands (ev): -3.8103 -3.5072 -1.9335 -1.8904 -1.8667 -1.7981 -1.7556 -1.7250 -1.6772 -1.6188 -1.3636 -0.2874 5.6269 7.0838 7.7804 9.3889 10.3760 10.5245 k = 0.0000 0.3464 0.2301 ( 1829 PWs) bands (ev): -3.7114 -3.5468 -1.9292 -1.8924 -1.8692 -1.8186 -1.7489 -1.7302 -1.6653 -1.6333 -1.2039 -0.6422 5.9283 6.7353 8.4625 9.6298 9.9914 10.2419 k = 0.0000 0.3464-0.3067 ( 1836 PWs) bands (ev): -3.6216 -3.6113 -1.9159 -1.9138 -1.8455 -1.8421 -1.7406 -1.7387 -1.6512 -1.6484 -0.9632 -0.9607 6.3054 6.3110 9.2902 9.2936 9.9219 9.9329 k = 0.0000 0.4619 0.0000 ( 1850 PWs) bands (ev): -3.7025 -3.4567 -1.9272 -1.9037 -1.8127 -1.7601 -1.7325 -1.7187 -1.6468 -1.5966 -0.9344 0.2207 5.1709 6.3701 7.0026 8.7951 9.6513 10.5377 k = 0.0000 0.4619 0.0767 ( 1841 PWs) bands (ev): -3.6845 -3.4575 -1.9312 -1.8968 -1.8170 -1.7774 -1.7374 -1.6989 -1.6462 -1.6002 -0.9091 0.1548 5.0663 6.3301 7.1894 8.8525 9.7860 10.4590 k = 0.0000 0.4619 0.1534 ( 1832 PWs) bands (ev): -3.6367 -3.4631 -1.9384 -1.8770 -1.8539 -1.7645 -1.7531 -1.6824 -1.6437 -1.6094 -0.8304 -0.0225 4.9575 6.0062 7.8369 9.0189 9.9908 10.2421 k = 0.0000 0.4619 0.2301 ( 1823 PWs) bands (ev): -3.5753 -3.4812 -1.9394 -1.8963 -1.8474 -1.7792 -1.7341 -1.6847 -1.6388 -1.6203 -0.6929 -0.2595 5.0089 5.5891 8.6638 9.2765 9.9192 9.9353 k = 0.0000 0.4619-0.3067 ( 1826 PWs) bands (ev): -3.5239 -3.5143 -1.9272 -1.9252 -1.8144 -1.8110 -1.7048 -1.7037 -1.6323 -1.6292 -0.4985 -0.4952 5.2286 5.2366 9.4285 9.4323 9.5902 9.6015 k = 0.0000-0.5774 0.0000 ( 1834 PWs) bands (ev): -3.6339 -3.4494 -1.9307 -1.9037 -1.8054 -1.7642 -1.7157 -1.7058 -1.6279 -1.5923 -0.4765 0.0584 4.9054 6.0895 7.1646 8.6560 9.1917 10.4414 k = 0.0000-0.5774 0.0767 ( 1844 PWs) bands (ev): -3.6195 -3.4489 -1.9352 -1.8962 -1.7984 -1.7939 -1.7212 -1.6843 -1.6275 -1.5960 -0.4630 0.0344 4.7976 5.9036 7.4441 8.7146 9.3799 10.3603 k = 0.0000-0.5774 0.1534 ( 1836 PWs) bands (ev): -3.5813 -3.4505 -1.9434 -1.8745 -1.8524 -1.7643 -1.7383 -1.6649 -1.6265 -1.6046 -0.4213 -0.0351 4.6349 5.4943 8.0994 8.8845 9.7268 10.1372 k = 0.0000-0.5774 0.2301 ( 1838 PWs) bands (ev): -3.5328 -3.4615 -1.9455 -1.9005 -1.8420 -1.7670 -1.7258 -1.6667 -1.6243 -1.6134 -0.3498 -0.1379 4.6020 5.0714 8.8651 9.1477 9.8221 9.8445 k = 0.0000-0.5774-0.3067 ( 1824 PWs) bands (ev): -3.4940 -3.4846 -1.9336 -1.9315 -1.8055 -1.8021 -1.6898 -1.6890 -1.6217 -1.6185 -0.2526 -0.2491 4.7493 4.7580 9.4687 9.4802 9.5201 9.5241 k = 0.1000 0.1732 0.0000 ( 1825 PWs) bands (ev): -4.2956 -3.5547 -1.9597 -1.9434 -1.8935 -1.8855 -1.8405 -1.7417 -1.7205 -1.6618 -1.6122 -0.1712 4.6945 8.7265 9.3285 10.0486 11.1029 11.1103 k = 0.1000 0.1732 0.0767 ( 1834 PWs) bands (ev): -4.2552 -3.5668 -1.9579 -1.9413 -1.8922 -1.8888 -1.8405 -1.7277 -1.7168 -1.6662 -1.6146 -0.3283 4.9554 8.7954 9.2425 9.9772 11.0362 11.0441 k = 0.1000 0.1732 0.1534 ( 1837 PWs) bands (ev): -4.1428 -3.6082 -1.9517 -1.9350 -1.8993 -1.8895 -1.8322 -1.7095 -1.6852 -1.6765 -1.6199 -0.6934 5.6237 8.8692 9.0010 9.9630 10.7734 10.8805 k = 0.1000 0.1732 0.2301 ( 1834 PWs) bands (ev): -3.9850 -3.6909 -1.9411 -1.9249 -1.9121 -1.8964 -1.7995 -1.7198 -1.6755 -1.6482 -1.5758 -1.0871 6.4926 8.2158 9.3367 10.0694 10.3741 10.6480 k = 0.1000 0.1732-0.3067 ( 1836 PWs) bands (ev): -3.8273 -3.8161 -1.9297 -1.9265 -1.9113 -1.9080 -1.7561 -1.7535 -1.6616 -1.6591 -1.3951 -1.3931 7.3939 7.3962 9.7713 9.7783 10.3950 10.4054 k = 0.1000 0.2887 0.0000 ( 1833 PWs) bands (ev): -4.0130 -3.5012 -1.9267 -1.9235 -1.8469 -1.8226 -1.7599 -1.7110 -1.6992 -1.6522 -1.5702 0.0533 5.1826 7.4047 8.2105 9.2601 10.6723 10.6827 k = 0.1000 0.2887 0.0767 ( 1831 PWs) bands (ev): -3.9814 -3.5076 -1.9255 -1.9212 -1.8553 -1.8273 -1.7537 -1.7197 -1.6908 -1.6470 -1.5541 -0.0802 5.3510 7.5179 8.1210 9.2481 10.5905 10.6940 k = 0.1000 0.2887 0.1534 ( 1832 PWs) bands (ev): -3.8955 -3.5309 -1.9252 -1.9088 -1.8704 -1.8376 -1.7534 -1.7334 -1.6782 -1.6409 -1.4850 -0.4046 5.7640 7.6387 8.0776 9.3093 10.3717 10.5763 k = 0.1000 0.2887 0.2301 ( 1837 PWs) bands (ev): -3.7797 -3.5811 -1.9180 -1.8930 -1.8841 -1.8514 -1.7596 -1.7479 -1.6656 -1.6440 -1.3389 -0.7793 6.2643 7.2604 8.6324 9.4912 10.0273 10.2114 k = 0.1000 0.2887-0.3067 ( 1838 PWs) bands (ev): -3.6716 -3.6610 -1.9050 -1.9029 -1.8707 -1.8677 -1.7597 -1.7580 -1.6545 -1.6524 -1.1052 -1.1029 6.7700 6.7735 9.3422 9.3454 9.8452 9.8550 k = 0.1000 0.4041 0.0000 ( 1833 PWs) bands (ev): -3.7611 -3.4648 -1.9287 -1.9019 -1.8056 -1.7682 -1.7574 -1.7207 -1.6654 -1.6136 -1.1620 0.2468 5.4566 6.5003 7.2658 8.5548 10.0036 10.3006 k = 0.1000 0.4041 0.0767 ( 1830 PWs) bands (ev): -3.7401 -3.4665 -1.9240 -1.9036 -1.8199 -1.7669 -1.7585 -1.7169 -1.6612 -1.6182 -1.1338 0.1563 5.3880 6.6424 7.2854 8.5938 10.0784 10.2370 k = 0.1000 0.4041 0.1534 ( 1831 PWs) bands (ev): -3.6841 -3.4751 -1.9210 -1.8949 -1.8470 -1.7805 -1.7526 -1.7112 -1.6543 -1.6272 -1.0457 -0.0786 5.3572 6.4921 7.7686 8.7508 9.9220 10.2641 k = 0.1000 0.4041 0.2301 ( 1832 PWs) bands (ev): -3.6118 -3.4986 -1.9199 -1.8869 -1.8588 -1.8014 -1.7444 -1.7167 -1.6480 -1.6329 -0.8896 -0.3767 5.4797 6.1114 8.5124 9.0616 9.5783 10.1040 k = 0.1000 0.4041-0.3067 ( 1834 PWs) bands (ev): -3.5498 -3.5399 -1.9089 -1.9071 -1.8316 -1.8282 -1.7318 -1.7310 -1.6406 -1.6384 -0.6635 -0.6604 5.7425 5.7496 9.1004 9.1065 9.6253 9.6288 k = 0.1000 0.5196 0.0000 ( 1834 PWs) bands (ev): -3.6294 -3.4517 -1.9375 -1.8957 -1.7901 -1.7623 -1.7235 -1.7136 -1.6412 -1.6045 -0.5725 0.1786 5.0720 6.2234 7.1458 8.2431 9.2902 10.0790 k = 0.1000 0.5196 0.0767 ( 1841 PWs) bands (ev): -3.6150 -3.4509 -1.9329 -1.8973 -1.7983 -1.7744 -1.7312 -1.6924 -1.6402 -1.6094 -0.5532 0.1429 4.9652 6.0595 7.3898 8.3295 9.4604 9.9916 k = 0.1000 0.5196 0.1534 ( 1834 PWs) bands (ev): -3.5771 -3.4515 -1.9295 -1.8870 -1.8438 -1.7555 -1.7458 -1.6759 -1.6381 -1.6195 -0.4942 0.0422 4.8120 5.6754 7.9226 8.6239 9.6121 9.9102 k = 0.1000 0.5196 0.2301 ( 1834 PWs) bands (ev): -3.5294 -3.4611 -1.9294 -1.8890 -1.8533 -1.7756 -1.7254 -1.6794 -1.6361 -1.6257 -0.3944 -0.1024 4.7920 5.2662 8.4270 9.1436 9.3034 9.9952 k = 0.1000 0.5196-0.3067 ( 1834 PWs) bands (ev): -3.4919 -3.4825 -1.9186 -1.9167 -1.8152 -1.8118 -1.6990 -1.6985 -1.6324 -1.6297 -0.2599 -0.2564 4.9467 4.9552 8.8598 8.8685 9.7232 9.7258 k = 0.2000 0.3464 0.0000 ( 1833 PWs) bands (ev): -3.7839 -3.4685 -1.9410 -1.8782 -1.8142 -1.7844 -1.7674 -1.7089 -1.6723 -1.6336 -1.2285 0.2536 5.5607 7.0028 7.0488 8.3810 9.9803 10.1578 k = 0.2000 0.3464 0.0767 ( 1826 PWs) bands (ev): -3.7617 -3.4705 -1.9338 -1.8838 -1.8188 -1.8019 -1.7449 -1.7218 -1.6627 -1.6403 -1.1999 0.1541 5.5528 6.9786 7.2646 8.3362 9.8808 10.2510 k = 0.2000 0.3464 0.1534 ( 1819 PWs) bands (ev): -3.7025 -3.4800 -1.9140 -1.8938 -1.8325 -1.8170 -1.7425 -1.7284 -1.6509 -1.6490 -1.1106 -0.1007 5.6036 6.7494 7.9111 8.3470 9.6156 10.3400 k = 0.2000 0.3464 0.2301 ( 1834 PWs) bands (ev): -3.6258 -3.5054 -1.8960 -1.8886 -1.8510 -1.8295 -1.7558 -1.7391 -1.6474 -1.6418 -0.9513 -0.4179 5.7742 6.4058 8.5284 8.7070 9.2794 10.1389 k = 0.2000 0.3464-0.3067 ( 1842 PWs) bands (ev): -3.5597 -3.5497 -1.8867 -1.8859 -1.8479 -1.8452 -1.7551 -1.7547 -1.6421 -1.6406 -0.7179 -0.7149 6.0524 6.0587 8.8236 8.8331 9.5805 9.5825 k = 0.2000 0.4619 0.0000 ( 1828 PWs) bands (ev): -3.6215 -3.4559 -1.9587 -1.8507 -1.7745 -1.7643 -1.7506 -1.7208 -1.6582 -1.6287 -0.6752 0.3197 5.5056 6.3079 7.2370 7.5514 9.4148 9.4969 k = 0.2000 0.4619 0.0767 ( 1831 PWs) bands (ev): -3.6073 -3.4545 -1.9498 -1.8595 -1.7936 -1.7635 -1.7429 -1.7173 -1.6529 -1.6361 -0.6501 0.2687 5.3877 6.2240 7.3499 7.7181 9.3139 9.6508 k = 0.2000 0.4619 0.1534 ( 1830 PWs) bands (ev): -3.5700 -3.4535 -1.9250 -1.8757 -1.8233 -1.7746 -1.7366 -1.7090 -1.6535 -1.6402 -0.5737 0.1284 5.2287 5.9618 7.4830 8.3377 9.0127 9.9564 k = 0.2000 0.4619 0.2301 ( 1831 PWs) bands (ev): -3.5237 -3.4605 -1.8968 -1.8808 -1.8489 -1.7946 -1.7351 -1.7171 -1.6511 -1.6362 -0.4450 -0.0659 5.2066 5.6277 7.7471 8.5464 9.1491 10.0624 k = 0.2000 0.4619-0.3067 ( 1828 PWs) bands (ev): -3.4886 -3.4791 -1.8867 -1.8852 -1.8304 -1.8273 -1.7301 -1.7294 -1.6413 -1.6398 -0.2711 -0.2675 5.3469 5.3548 8.1196 8.1299 9.7688 9.7718 k = 0.2000 0.5774 0.0000 ( 1832 PWs) bands (ev): -3.5624 -3.4580 -1.9660 -1.8461 -1.7610 -1.7581 -1.7300 -1.7211 -1.6623 -1.6261 -0.2548 0.1785 5.3134 6.2107 6.9351 7.8391 8.9469 9.2714 k = 0.2000 0.5774 0.0767 ( 1837 PWs) bands (ev): -3.5515 -3.4549 -1.9565 -1.8550 -1.7834 -1.7517 -1.7419 -1.6962 -1.6616 -1.6340 -0.2412 0.1619 5.2121 6.0306 6.9766 8.1138 9.0386 9.2689 k = 0.2000 0.5774 0.1534 ( 1847 PWs) bands (ev): -3.5231 -3.4490 -1.9301 -1.8702 -1.8257 -1.7553 -1.7338 -1.6802 -1.6593 -1.6489 -0.2004 0.1133 5.0334 5.6500 7.1492 8.7296 8.7624 9.6483 k = 0.2000 0.5774 0.2301 ( 1832 PWs) bands (ev): -3.4889 -3.4481 -1.9009 -1.8677 -1.8630 -1.7839 -1.7168 -1.6894 -1.6552 -1.6503 -0.1346 0.0380 4.9490 5.2806 7.4583 8.3259 9.3957 9.9457 k = 0.2000 0.5774-0.3067 ( 1834 PWs) bands (ev): -3.4658 -3.4565 -1.8878 -1.8863 -1.8292 -1.8259 -1.7034 -1.7026 -1.6518 -1.6501 -0.0523 -0.0487 5.0271 5.0356 7.8621 7.8724 9.8641 9.8673 k = 0.3000 0.5196 0.0000 ( 1823 PWs) bands (ev): -3.5281 -3.4695 -1.9788 -1.7940 -1.7599 -1.7553 -1.7424 -1.7296 -1.6780 -1.6389 -0.1633 0.2258 5.8235 5.9328 6.5396 7.9773 8.8043 8.8246 k = 0.3000 0.5196 0.0767 ( 1831 PWs) bands (ev): -3.5191 -3.4649 -1.9686 -1.8125 -1.7821 -1.7563 -1.7267 -1.7174 -1.6748 -1.6490 -0.1496 0.2119 5.6648 5.8785 6.4952 8.2564 8.6721 9.0521 k = 0.3000 0.5196 0.1534 ( 1839 PWs) bands (ev): -3.4961 -3.4544 -1.9392 -1.8405 -1.8164 -1.7641 -1.7099 -1.7055 -1.6709 -1.6664 -0.1097 0.1707 5.3881 5.6476 6.5937 8.2928 8.8959 9.5227 k = 0.3000 0.5196 0.2301 ( 1840 PWs) bands (ev): -3.4701 -3.4464 -1.8951 -1.8598 -1.8445 -1.7908 -1.7098 -1.7060 -1.6719 -1.6608 -0.0474 0.1065 5.2105 5.3709 6.9003 7.8212 9.5264 9.8963 k = 0.3000 0.5196-0.3067 ( 1838 PWs) bands (ev): -3.4557 -3.4465 -1.8653 -1.8644 -1.8384 -1.8355 -1.7113 -1.7093 -1.6631 -1.6623 0.0272 0.0309 5.2013 5.2095 7.3255 7.3364 9.9150 9.9184 k = 0.0000-0.1155 0.0767 ( 1821 PWs) bands (ev): -4.4313 -3.6124 -1.9802 -1.9632 -1.9414 -1.9086 -1.9007 -1.7215 -1.7158 -1.6404 -1.6199 -0.4710 4.7067 9.7199 10.2382 10.3463 11.2120 11.3279 k = 0.0000-0.1155 0.1534 ( 1839 PWs) bands (ev): -4.3055 -3.6667 -1.9701 -1.9593 -1.9225 -1.9113 -1.9049 -1.7014 -1.7003 -1.6518 -1.6284 -0.8526 5.4544 9.5748 9.9018 10.3582 10.9836 11.1917 k = 0.0000-0.1155 0.2301 ( 1843 PWs) bands (ev): -4.1250 -3.7718 -1.9601 -1.9516 -1.9339 -1.9255 -1.8264 -1.6817 -1.6811 -1.6526 -1.6424 -1.2508 6.4504 8.6203 10.1082 10.5415 10.6964 10.9923 k = 0.0000-0.2309 0.0767 ( 1829 PWs) bands (ev): -4.1776 -3.5486 -1.9524 -1.9299 -1.8847 -1.8486 -1.8215 -1.7369 -1.7104 -1.6640 -1.6151 -0.2627 5.0682 8.2299 9.0913 9.7542 10.9217 11.0578 k = 0.0000-0.2309 0.1534 ( 1832 PWs) bands (ev): -4.0720 -3.5847 -1.9480 -1.9224 -1.8949 -1.8602 -1.8094 -1.7185 -1.6978 -1.6361 -1.6251 -0.6189 5.6835 8.3576 8.7635 9.8935 10.6469 10.8887 k = 0.0000-0.2309 0.2301 ( 1839 PWs) bands (ev): -3.9252 -3.6580 -1.9378 -1.9100 -1.9076 -1.8764 -1.7869 -1.7308 -1.6797 -1.6406 -1.5299 -1.0103 6.4654 7.9421 8.9910 10.1077 10.1425 10.6450 k = 0.0000-0.3464 0.0767 ( 1827 PWs) bands (ev): -3.8848 -3.4896 -1.9317 -1.9044 -1.8427 -1.7853 -1.7614 -1.7258 -1.6841 -1.6086 -1.4520 0.0097 5.4227 6.9079 7.7766 9.2331 10.4395 10.7229 k = 0.0000-0.3464 0.1534 ( 1834 PWs) bands (ev): -3.8104 -3.5071 -1.9345 -1.8902 -1.8646 -1.7987 -1.7573 -1.7245 -1.6764 -1.6192 -1.3637 -0.2873 5.6274 7.0812 7.7830 9.3889 10.3756 10.5245 k = 0.0000-0.3464 0.2301 ( 1829 PWs) bands (ev): -3.7114 -3.5468 -1.9306 -1.8903 -1.8688 -1.8192 -1.7501 -1.7297 -1.6645 -1.6339 -1.2040 -0.6421 5.9288 6.7342 8.4637 9.6298 9.9909 10.2420 k = 0.0000-0.4619 0.0767 ( 1841 PWs) bands (ev): -3.6845 -3.4575 -1.9313 -1.8967 -1.8157 -1.7789 -1.7377 -1.6985 -1.6457 -1.6005 -0.9092 0.1549 5.0666 6.3287 7.1906 8.8525 9.7858 10.4590 k = 0.0000-0.4619 0.1534 ( 1832 PWs) bands (ev): -3.6367 -3.4630 -1.9388 -1.8769 -1.8529 -1.7655 -1.7535 -1.6819 -1.6429 -1.6100 -0.8306 -0.0224 4.9579 6.0054 7.8376 9.0189 9.9906 10.2421 k = 0.0000-0.4619 0.2301 ( 1823 PWs) bands (ev): -3.5753 -3.4811 -1.9399 -1.8955 -1.8472 -1.7796 -1.7348 -1.6842 -1.6379 -1.6211 -0.6932 -0.2593 5.0093 5.5886 8.6643 9.2765 9.9189 9.9353 k =-0.1000-0.2887 0.0767 ( 1831 PWs) bands (ev): -3.9814 -3.5076 -1.9263 -1.9209 -1.8536 -1.8282 -1.7543 -1.7198 -1.6907 -1.6469 -1.5540 -0.0802 5.3511 7.5170 8.1220 9.2482 10.5895 10.6948 k =-0.1000-0.2887 0.1534 ( 1832 PWs) bands (ev): -3.8955 -3.5309 -1.9263 -1.9085 -1.8681 -1.8386 -1.7535 -1.7342 -1.6775 -1.6412 -1.4850 -0.4045 5.7641 7.6365 8.0800 9.3094 10.3708 10.5768 k =-0.1000-0.2887 0.2301 ( 1837 PWs) bands (ev): -3.7797 -3.5811 -1.9195 -1.8920 -1.8824 -1.8522 -1.7591 -1.7490 -1.6649 -1.6445 -1.3390 -0.7792 6.2645 7.2596 8.6334 9.4915 10.0254 10.2126 k =-0.1000-0.4041 0.0767 ( 1830 PWs) bands (ev): -3.7401 -3.4665 -1.9241 -1.9038 -1.8180 -1.7680 -1.7601 -1.7158 -1.6607 -1.6185 -1.1339 0.1564 5.3884 6.6406 7.2870 8.5939 10.0770 10.2382 k =-0.1000-0.4041 0.1534 ( 1831 PWs) bands (ev): -3.6842 -3.4750 -1.9216 -1.8947 -1.8453 -1.7812 -1.7541 -1.7107 -1.6529 -1.6280 -1.0459 -0.0785 5.3576 6.4909 7.7697 8.7511 9.9206 10.2649 k =-0.1000-0.4041 0.2301 ( 1832 PWs) bands (ev): -3.6118 -3.4986 -1.9210 -1.8856 -1.8583 -1.8019 -1.7451 -1.7166 -1.6461 -1.6343 -0.8898 -0.3766 5.4801 6.1107 8.5126 9.0633 9.5760 10.1047 k =-0.1000-0.5196 0.0767 ( 1841 PWs) bands (ev): -3.6150 -3.4509 -1.9329 -1.8974 -1.7970 -1.7758 -1.7314 -1.6921 -1.6400 -1.6096 -0.5533 0.1429 4.9654 6.0591 7.3901 8.3297 9.4600 9.9919 k =-0.1000-0.5196 0.1534 ( 1834 PWs) bands (ev): -3.5772 -3.4514 -1.9296 -1.8871 -1.8433 -1.7557 -1.7463 -1.6758 -1.6371 -1.6202 -0.4944 0.0423 4.8121 5.6751 7.9227 8.6244 9.6108 9.9110 k =-0.1000-0.5196 0.2301 ( 1834 PWs) bands (ev): -3.5295 -3.4610 -1.9297 -1.8886 -1.8533 -1.7757 -1.7257 -1.6795 -1.6343 -1.6271 -0.3946 -0.1023 4.7922 5.2659 8.4268 9.1475 9.2994 9.9956 k =-0.2000-0.4619 0.0767 ( 1831 PWs) bands (ev): -3.6073 -3.4545 -1.9498 -1.8598 -1.7917 -1.7649 -1.7444 -1.7160 -1.6525 -1.6364 -0.6501 0.2687 5.3879 6.2235 7.3498 7.7188 9.3131 9.6513 k =-0.2000-0.4619 0.1534 ( 1830 PWs) bands (ev): -3.5700 -3.4534 -1.9251 -1.8761 -1.8222 -1.7751 -1.7374 -1.7088 -1.6519 -1.6414 -0.5738 0.1284 5.2288 5.9615 7.4828 8.3389 9.0116 9.9567 k =-0.2000-0.4619 0.2301 ( 1831 PWs) bands (ev): -3.5238 -3.4605 -1.8973 -1.8805 -1.8484 -1.7948 -1.7351 -1.7176 -1.6499 -1.6371 -0.4451 -0.0658 5.2068 5.6274 7.7469 8.5473 9.1482 10.0626 highest occupied level (ev): 11.4688 ! total energy = -605.79942019 Ry Harris-Foulkes estimate = -605.79942019 Ry estimated scf accuracy < 2.1E-13 Ry total all-electron energy = -7988.728657 Ry The total energy is the sum of the following terms: one-electron contribution = -185.17277860 Ry hartree contribution = 69.71018984 Ry xc contribution = -93.46432961 Ry ewald contribution = -233.58992574 Ry one-center paw contrib. = -163.28257607 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 0.00000000 -0.00000539 atom 2 type 2 force = 0.00000000 0.00000000 -0.00000197 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000498 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000237 Total force = 0.000008 Total SCF correction = 0.000001 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.04 0.00000001 -0.00000000 0.00000000 0.00 -0.00 0.00 -0.00000000 0.00000001 -0.00000000 -0.00 0.00 -0.00 0.00000000 0.00000000 0.00000071 0.00 0.00 0.10 bfgs converged in 3 scf cycles and 2 bfgs steps (criteria: energy < 1.0E-06, force < 1.0E-05) End of BFGS Geometry Optimization Final energy = -605.7994201891 Ry Begin final coordinates ATOMIC_POSITIONS (crystal) Ga 0.333333299 0.666666701 -0.000882527 Ga 0.666666701 0.333333299 0.499400851 N 0.333333438 0.666666562 0.375699110 N 0.666666562 0.333333438 0.875782565 End final coordinates Writing output data file GaN.save init_run : 1.06s CPU 1.17s WALL ( 1 calls) electrons : 54.01s CPU 55.20s WALL ( 3 calls) update_pot : 0.30s CPU 0.32s WALL ( 2 calls) forces : 0.47s CPU 0.47s WALL ( 3 calls) stress : 1.01s CPU 1.02s WALL ( 3 calls) Called by init_run: wfcinit : 0.83s CPU 0.86s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 48.17s CPU 49.13s WALL ( 19 calls) sum_band : 4.48s CPU 4.58s WALL ( 19 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 20 calls) newd : 0.11s CPU 0.11s WALL ( 20 calls) mix_rho : 0.00s CPU 0.01s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.18s WALL ( 4418 calls) cegterg : 47.74s CPU 48.26s WALL ( 1786 calls) Called by *egterg: h_psi : 25.42s CPU 26.37s WALL ( 7187 calls) s_psi : 0.15s CPU 0.34s WALL ( 7187 calls) g_psi : 0.01s CPU 0.07s WALL ( 5307 calls) cdiaghg : 15.99s CPU 15.58s WALL ( 6717 calls) Called by h_psi: add_vuspsi : 0.17s CPU 0.39s WALL ( 7187 calls) General routines calbec : 2.78s CPU 2.52s WALL ( 9725 calls) fft : 0.24s CPU 0.22s WALL ( 340 calls) fftw : 27.42s CPU 27.73s WALL ( 230626 calls) davcio : 0.00s CPU 0.01s WALL ( 94 calls) Parallel routines fft_scatter : 24.03s CPU 18.36s WALL ( 230966 calls) PAW routines PAW_pot : 1.62s CPU 1.78s WALL ( 22 calls) PAW_symme : 0.00s CPU 0.00s WALL ( 41 calls) PWSCF : 58.49s CPU 59.96s WALL This run was terminated on: 4:28:53 17Feb2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=