Program PWSCF v.7.0 starts on 2Mar2022 at 14: 5:27 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 1 processors MPI processes distributed on 1 nodes 10674 MiB available memory on the printing compute node when the environment starts Reading input from CoO.relax.min.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 -------------------------------------------- DFT-D3 Dispersion Correction (3-body terms): -------------------------------------------- Reference C6 values for interpolation: atom Coordination number C6 O 0.000 31.01 O 0.993 25.63 O 1.989 20.74 Co 0.000 1065.56 Co 1.715 373.09 Co 2.926 296.13 Co 7.779 236.57 Values used: atom Coordination number R0_AB[au] C6 C8 Co 7.903 3.243 236.57 20800.86 O 2.899 2.345 20.74 418.58 O 2.899 2.345 20.74 418.58 Molecular C6 ( Ry / a.u.^6 ) = 583.71 Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 889 889 299 13087 13087 2509 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 9.3358 a.u. unit-cell volume = 208.9939 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 29.00 number of Kohn-Sham states= 19 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing energy convergence thresh.= 1.0E-04 force convergence thresh. = 1.0E-03 press convergence thresh. = 5.0E-01 Exchange-correlation= SLA PW PBE PBE ( 1 4 3 4 0 0 0) nstep = 50 celldm(1)= 9.335764 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.282454 0.678314 0.678314 ) a(2) = ( 0.678314 0.282454 0.678314 ) a(3) = ( 0.678314 0.678314 0.282454 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.480731 1.045414 1.045414 ) b(2) = ( 1.045414 -1.480731 1.045414 ) b(3) = ( 1.045414 1.045414 -1.480731 ) PseudoPot. # 1 for Co read from file: ./co_pbe_v1.2.uspp.F.UPF MD5 check sum: 5f91765df6ddd3222702df6e7b74a16d Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated by new atomic code, or converted to UPF format Using radial grid of 863 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 8 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Co 17.00 58.93319 Co( 1.00) O 6.00 15.99900 O ( 1.00) Starting magnetic structure atomic species magnetization Co 0.100 O 0.000 12 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 O tau( 2) = ( 1.1997244 1.1997244 1.1997244 ) 3 O tau( 3) = ( 0.4393576 0.4393576 0.4393576 ) number of k points= 32 Gaussian smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.1742357 0.1742357 -0.2467885), wk = 0.0277778 k( 3) = ( 0.3484715 0.3484715 -0.4935770), wk = 0.0277778 k( 4) = ( -0.5227072 -0.5227072 0.7403656), wk = 0.0138889 k( 5) = ( 0.3484715 -0.0725528 -0.0725528), wk = 0.0277778 k( 6) = ( 0.5227072 0.1016829 -0.3193413), wk = 0.0555556 k( 7) = ( -0.3484715 -0.7694957 0.9146013), wk = 0.0555556 k( 8) = ( -0.1742357 -0.5952600 0.6678128), wk = 0.0555556 k( 9) = ( 0.0000000 -0.4210242 0.4210242), wk = 0.0277778 k( 10) = ( 0.6969429 -0.1451056 -0.1451056), wk = 0.0277778 k( 11) = ( -0.1742357 -1.0162842 1.0888370), wk = 0.0555556 k( 12) = ( -0.0000000 -0.8420485 0.8420485), wk = 0.0277778 k( 13) = ( -1.0454144 0.2176584 0.2176584), wk = 0.0138889 k( 14) = ( 0.1016829 0.1016829 0.1016829), wk = 0.0092593 k( 15) = ( 0.2759187 0.2759187 -0.1451056), wk = 0.0277778 k( 16) = ( -0.5952600 -0.5952600 1.0888370), wk = 0.0277778 k( 17) = ( -0.4210242 -0.4210242 0.8420485), wk = 0.0277778 k( 18) = ( -0.2467885 -0.2467885 0.5952600), wk = 0.0277778 k( 19) = ( 0.4501544 0.0291301 0.0291301), wk = 0.0277778 k( 20) = ( -0.4210242 -0.8420485 1.2630727), wk = 0.0555556 k( 21) = ( -0.2467885 -0.6678128 1.0162842), wk = 0.0555556 k( 22) = ( -0.0725528 -0.4935770 0.7694957), wk = 0.0555556 k( 23) = ( -1.2922029 0.3918941 0.3918941), wk = 0.0277778 k( 24) = ( -1.1179672 0.5661298 0.1451056), wk = 0.0555556 k( 25) = ( -0.9437314 0.7403656 -0.1016829), wk = 0.0277778 k( 26) = ( -0.9437314 0.3193413 0.3193413), wk = 0.0277778 k( 27) = ( 0.2033659 0.2033659 0.2033659), wk = 0.0092593 k( 28) = ( -0.6678128 -0.6678128 1.4373085), wk = 0.0277778 k( 29) = ( -0.4935770 -0.4935770 1.1905200), wk = 0.0277778 k( 30) = ( -1.5389914 0.5661298 0.5661298), wk = 0.0277778 k( 31) = ( -1.3647557 0.7403656 0.3193413), wk = 0.0277778 k( 32) = ( -0.3050488 -0.3050488 -0.3050488), wk = 0.0046296 Dense grid: 13087 G-vectors FFT dimensions: ( 48, 48, 48) Estimated max dynamical RAM per process > 99.07 MB Check: negative core charge= -0.000017 Generating pointlists ... new r_m : 0.1537 (alat units) 1.4348 (a.u.) for type 1 new r_m : 0.1537 (alat units) 1.4348 (a.u.) for type 2 Initial potential from superposition of free atoms starting charge 28.0000, renormalised to 29.0000 Starting wfcs are 21 randomized atomic wfcs total cpu time spent up to now is 5.3 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 16.0 secs total energy = -358.63942255 Ry estimated scf accuracy < 6.57096060 Ry total magnetization = 1.07 Bohr mag/cell absolute magnetization = 1.15 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 28.2 secs total energy = -360.21668626 Ry estimated scf accuracy < 36.35599765 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration # 3 ecut= 60.00 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 38.6 secs total energy = -362.80983772 Ry estimated scf accuracy < 1.08424471 Ry total magnetization = 0.46 Bohr mag/cell absolute magnetization = 0.49 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 2.1 total cpu time spent up to now is 46.4 secs total energy = -362.97671364 Ry estimated scf accuracy < 0.25857486 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 1.8 total cpu time spent up to now is 53.9 secs total energy = -363.00829138 Ry estimated scf accuracy < 0.00399764 Ry total magnetization = 0.98 Bohr mag/cell absolute magnetization = 0.98 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 4.8 total cpu time spent up to now is 63.5 secs total energy = -363.00472953 Ry estimated scf accuracy < 0.02303831 Ry total magnetization = 0.99 Bohr mag/cell absolute magnetization = 1.00 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 2.0 total cpu time spent up to now is 71.7 secs total energy = -363.00748601 Ry estimated scf accuracy < 0.00060905 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 1.4 total cpu time spent up to now is 79.2 secs total energy = -363.00754916 Ry estimated scf accuracy < 0.00001267 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.37E-08, avg # of iterations = 1.9 total cpu time spent up to now is 87.5 secs total energy = -363.00755111 Ry estimated scf accuracy < 0.00002987 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.37E-08, avg # of iterations = 1.1 total cpu time spent up to now is 94.9 secs total energy = -363.00755197 Ry estimated scf accuracy < 0.00000356 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 1.5 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.154) charge= 13.8677 magn= 0.7233 atom 2 (R=0.154) charge= 5.0701 magn= 0.0975 atom 3 (R=0.154) charge= 5.0701 magn= 0.0975 total cpu time spent up to now is 102.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1659 PWs) bands (ev): -88.6378 -51.8554 -51.8554 -51.8471 -12.5092 -9.8418 1.3161 1.6790 1.6790 5.5773 5.5773 6.3021 6.3021 6.3593 7.4004 10.4724 10.4724 15.5324 18.9112 k = 0.1742 0.1742-0.2468 ( 1655 PWs) bands (ev): -88.6353 -51.8796 -51.8611 -51.8434 -12.1247 -9.9117 1.5158 1.7892 1.9293 4.2063 4.8099 6.2356 6.7893 6.8506 7.4307 9.7095 10.2760 16.6768 20.1190 k = 0.3485 0.3485-0.4936 ( 1643 PWs) bands (ev): -88.6303 -51.9277 -51.8724 -51.8360 -11.2227 -10.0990 1.2209 2.3731 2.3978 3.0536 4.3511 5.7823 6.5663 6.6628 7.0977 9.3271 10.1985 18.9307 21.6368 k =-0.5227-0.5227 0.7404 ( 1632 PWs) bands (ev): -88.6278 -51.9517 -51.8780 -51.8323 -10.4865 -10.4171 0.5738 2.4775 2.7205 3.4000 4.6027 5.3353 6.0389 6.1002 6.8234 9.6106 10.2845 20.6669 21.5995 k = 0.3485-0.0726-0.0726 ( 1652 PWs) bands (ev): -88.6353 -51.8796 -51.8611 -51.8434 -12.1180 -9.9230 1.5350 1.8044 1.9277 4.1837 4.8168 6.2475 6.7230 6.8455 7.4345 9.7679 10.2750 16.6953 20.0981 k = 0.5227 0.1017-0.3193 ( 1640 PWs) bands (ev): -88.6315 -51.9111 -51.8742 -51.8378 -11.4688 -10.0474 1.4931 2.0552 2.5010 3.3279 3.8557 6.2484 6.3316 7.0598 7.3409 9.5199 9.8146 18.3454 21.5361 k =-0.3485-0.7695 0.9146 ( 1632 PWs) bands (ev): -88.6278 -51.9392 -51.8905 -51.8323 -10.6596 -10.2426 1.1109 1.8123 2.9488 3.6750 3.7321 5.2197 6.1300 6.4814 7.2313 9.5488 9.8561 20.4570 22.3015 k =-0.1742-0.5953 0.6678 ( 1634 PWs) bands (ev): -88.6278 -51.9392 -51.8905 -51.8323 -10.6726 -10.2295 1.1214 1.8440 3.0214 3.5035 3.7874 5.1736 6.1320 6.4882 7.2353 9.5734 9.8690 20.3658 22.3734 k = 0.0000-0.4210 0.4210 ( 1659 PWs) bands (ev): -88.6315 -51.9111 -51.8742 -51.8378 -11.4843 -10.0272 1.5726 2.0473 2.4222 3.2849 3.8621 6.2642 6.3335 7.0428 7.3695 9.5898 9.7603 18.2304 21.7662 k = 0.6969-0.1451-0.1451 ( 1643 PWs) bands (ev): -88.6303 -51.9277 -51.8724 -51.8360 -11.2027 -10.1208 1.1626 2.2367 2.3832 3.2818 4.3391 5.8886 6.5448 6.6453 6.9489 9.5456 10.2324 18.4527 21.5084 k =-0.1742-1.0163 1.0888 ( 1627 PWs) bands (ev): -88.6278 -51.9392 -51.8905 -51.8323 -10.6537 -10.2449 0.9961 1.8402 2.9535 3.5530 3.8703 5.3539 6.1265 6.4740 7.1639 9.6877 9.8753 19.9137 21.8501 k =-0.0000-0.8420 0.8420 ( 1644 PWs) bands (ev): -88.6266 -51.9223 -51.9223 -51.8305 -10.3345 -10.3345 1.5180 1.6000 2.2764 4.0029 4.0346 4.6006 5.7284 7.0237 7.0350 9.5659 9.6595 21.9020 22.3550 k =-1.0454 0.2177 0.2177 ( 1632 PWs) bands (ev): -88.6278 -51.9517 -51.8780 -51.8323 -10.4528 -10.4427 0.4221 2.4942 2.5080 3.7427 4.5413 5.5532 5.9947 6.1007 6.7455 9.8009 10.3444 19.6271 20.4151 k = 0.1017 0.1017 0.1017 ( 1663 PWs) bands (ev): -88.6378 -51.8554 -51.8554 -51.8471 -12.4894 -9.8797 1.4527 1.6812 1.6812 5.5777 5.5777 6.0606 6.2944 6.2944 7.4973 10.4768 10.4768 15.8514 18.8574 k = 0.2759 0.2759-0.1451 ( 1657 PWs) bands (ev): -88.6353 -51.8796 -51.8611 -51.8434 -12.0964 -9.9587 1.4274 1.9360 2.0208 4.2211 4.7986 6.1420 6.5547 6.8424 7.5798 9.6499 10.2914 17.1321 19.9045 k =-0.5953-0.5953 1.0888 ( 1645 PWs) bands (ev): -88.6303 -51.9277 -51.8724 -51.8360 -11.1968 -10.1293 1.1223 2.3524 2.3842 3.2735 4.3332 5.7808 6.5470 6.6578 7.1433 9.2035 10.2153 19.2053 21.1571 k =-0.4210-0.4210 0.8420 ( 1637 PWs) bands (ev): -88.6278 -51.9517 -51.8780 -51.8323 -10.4809 -10.4206 0.5342 2.4850 2.6484 3.5030 4.5874 5.3844 6.0312 6.1003 6.8058 9.6566 10.2995 20.4457 20.8845 k =-0.2468-0.2468 0.5953 ( 1649 PWs) bands (ev): -88.6303 -51.9277 -51.8724 -51.8360 -11.2255 -10.0949 1.2429 2.3313 2.3726 3.0637 4.3540 5.8372 6.5653 6.6565 7.0025 9.4958 10.2071 18.5789 21.8615 k = 0.4502 0.0291 0.0291 ( 1661 PWs) bands (ev): -88.6353 -51.8796 -51.8611 -51.8434 -12.0822 -9.9818 1.4595 1.9328 2.0607 4.1781 4.8124 6.1425 6.4630 6.8321 7.5647 9.7648 10.2893 17.1957 19.8160 k =-0.4210-0.8420 1.2631 ( 1650 PWs) bands (ev): -88.6315 -51.9111 -51.8742 -51.8378 -11.4364 -10.0891 1.3727 2.0692 2.5947 3.4535 3.8386 6.2228 6.3126 7.1077 7.2687 9.4171 9.8895 18.6269 21.0604 k =-0.2468-0.6678 1.0163 ( 1631 PWs) bands (ev): -88.6278 -51.9392 -51.8905 -51.8323 -10.6425 -10.2579 1.0399 1.7985 2.9046 3.6734 3.8333 5.3328 6.1257 6.4691 7.1946 9.5643 9.8815 20.2772 21.8590 k =-0.0726-0.4936 0.7695 ( 1636 PWs) bands (ev): -88.6278 -51.9392 -51.8905 -51.8323 -10.6699 -10.2305 1.0621 1.8583 3.0262 3.4680 3.8288 5.2404 6.1306 6.4848 7.2019 9.6401 9.8813 20.0903 22.1280 k =-1.2922 0.3919 0.3919 ( 1636 PWs) bands (ev): -88.6303 -51.9277 -51.8724 -51.8360 -11.1756 -10.1523 1.0712 2.2172 2.3944 3.4748 4.3209 5.8828 6.5206 6.6404 6.9866 9.4306 10.2490 18.6796 21.0983 k =-1.1180 0.5661 0.1451 ( 1634 PWs) bands (ev): -88.6278 -51.9392 -51.8905 -51.8323 -10.6394 -10.2592 0.9846 1.8116 2.9063 3.6195 3.8958 5.4006 6.1233 6.4648 7.1607 9.6296 9.8954 20.0031 21.7113 k =-0.9437 0.7404-0.1017 ( 1630 PWs) bands (ev): -88.6266 -51.9223 -51.9223 -51.8305 -10.3345 -10.3345 1.5191 1.5987 2.2768 3.9949 4.0428 4.6002 5.7284 7.0254 7.0332 9.5665 9.6589 21.8992 22.3799 k =-0.9437 0.3193 0.3193 ( 1630 PWs) bands (ev): -88.6278 -51.9517 -51.8780 -51.8323 -10.4667 -10.4308 0.4584 2.5002 2.5392 3.6703 4.5568 5.4921 6.0102 6.1005 6.7670 9.7517 10.3294 19.8829 20.5317 k = 0.2034 0.2034 0.2034 ( 1639 PWs) bands (ev): -88.6378 -51.8554 -51.8554 -51.8471 -12.4485 -9.9564 1.6856 1.6856 1.7614 5.5188 5.5786 5.5786 6.2787 6.2787 7.6074 10.4856 10.4856 16.6680 18.5710 k =-0.6678-0.6678 1.4373 ( 1648 PWs) bands (ev): -88.6353 -51.8796 -51.8611 -51.8434 -12.0595 -10.0185 1.3995 1.9412 2.2405 4.2219 4.7941 5.9624 6.3946 6.8292 7.6647 9.6540 10.3056 17.8287 19.3797 k =-0.4936-0.4936 1.1905 ( 1643 PWs) bands (ev): -88.6303 -51.9277 -51.8724 -51.8360 -11.1725 -10.1567 1.0524 2.2706 2.3950 3.4727 4.3180 5.8302 6.5224 6.6466 7.0842 9.2583 10.2405 19.0850 20.9052 k =-1.5390 0.5661 0.5661 ( 1647 PWs) bands (ev): -88.6353 -51.8796 -51.8611 -51.8434 -12.0521 -10.0303 1.4146 1.9396 2.2636 4.2022 4.8010 5.9394 6.3722 6.8240 7.6533 9.7105 10.3045 17.9087 19.2761 k =-1.3648 0.7404 0.3193 ( 1636 PWs) bands (ev): -88.6315 -51.9111 -51.8742 -51.8378 -11.4194 -10.1107 1.3238 2.0760 2.6193 3.5366 3.8254 6.2093 6.2987 7.1657 7.1977 9.3732 9.9214 18.8127 20.7808 k =-0.3050-0.3050-0.3050 ( 1636 PWs) bands (ev): -88.6378 -51.8554 -51.8554 -51.8471 -12.4273 -9.9954 1.6877 1.6877 1.9416 5.2449 5.5790 5.5790 6.2709 6.2709 7.6428 10.4900 10.4900 17.4299 18.0622 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1659 PWs) bands (ev): -87.6252 -50.9483 -50.9483 -50.7464 -12.3484 -9.6616 1.7391 2.0308 2.0308 6.4282 6.4282 6.4332 6.4332 6.6664 8.3436 10.9622 10.9622 15.6606 19.0684 k = 0.1742 0.1742-0.2468 ( 1655 PWs) bands (ev): -87.6226 -50.9737 -50.9542 -50.7425 -11.9613 -9.7290 1.8497 2.2062 2.2726 4.5581 5.2804 6.6999 7.3062 7.3885 8.3230 10.2285 10.7606 16.8004 20.2786 k = 0.3485 0.3485-0.4936 ( 1643 PWs) bands (ev): -87.6174 -51.0242 -50.9660 -50.7345 -11.0515 -9.9134 1.5044 2.6332 2.7150 3.4873 4.6690 6.1333 7.3582 7.3794 7.9194 9.9131 10.6854 19.0421 21.7724 k =-0.5227-0.5227 0.7404 ( 1632 PWs) bands (ev): -87.6148 -51.0494 -50.9719 -50.7306 -10.3008 -10.2402 0.8182 2.8385 2.8664 3.8613 4.7297 5.6130 6.9914 7.0396 7.5980 10.2192 10.7827 20.7315 21.7780 k = 0.3485-0.0726-0.0726 ( 1652 PWs) bands (ev): -87.6226 -50.9737 -50.9542 -50.7425 -11.9545 -9.7404 1.8559 2.2383 2.2707 4.5309 5.2883 6.7125 7.2414 7.3830 8.3230 10.2898 10.7588 16.8181 20.2651 k = 0.5227 0.1017-0.3193 ( 1640 PWs) bands (ev): -87.6187 -51.0068 -50.9679 -50.7365 -11.3002 -9.8619 1.7871 2.3644 2.8933 3.6364 4.2322 6.5607 7.1345 7.8993 8.0192 10.0542 10.3207 18.4614 21.7063 k =-0.3485-0.7695 0.9146 ( 1632 PWs) bands (ev): -87.6148 -51.0363 -50.9851 -50.7306 -10.4819 -10.0573 1.3631 2.0734 3.1985 3.9731 4.1340 5.5296 7.1211 7.3033 7.9394 10.1205 10.3775 20.5476 22.4232 k =-0.1742-0.5953 0.6678 ( 1634 PWs) bands (ev): -87.6148 -51.0363 -50.9851 -50.7306 -10.4952 -10.0440 1.3727 2.1084 3.2609 3.8697 4.1219 5.4851 7.1218 7.3149 7.9481 10.1378 10.3970 20.4571 22.5015 k = 0.0000-0.4210 0.4210 ( 1659 PWs) bands (ev): -87.6187 -51.0068 -50.9679 -50.7365 -11.3158 -9.8416 1.8692 2.3568 2.8283 3.5652 4.2386 6.5753 7.1411 7.9623 7.9783 10.1298 10.2621 18.3423 21.9138 k = 0.6969-0.1451-0.1451 ( 1643 PWs) bands (ev): -87.6174 -51.0242 -50.9660 -50.7345 -11.0315 -9.9351 1.4331 2.4820 2.7250 3.7402 4.6549 6.2168 7.2965 7.3658 7.8185 10.1289 10.7173 18.5484 21.7205 k =-0.1742-1.0163 1.0888 ( 1627 PWs) bands (ev): -87.6148 -51.0363 -50.9851 -50.7306 -10.4764 -10.0592 1.2402 2.0981 3.2103 3.8185 4.3287 5.6653 7.1099 7.2836 7.8788 10.2554 10.3958 20.0004 21.9763 k =-0.0000-0.8420 0.8420 ( 1644 PWs) bands (ev): -87.6135 -51.0185 -51.0185 -50.7286 -10.1512 -10.1511 1.7765 1.8657 2.4197 4.4073 4.4780 4.7704 6.8074 7.7939 7.8018 10.1156 10.2085 21.9552 22.4530 k =-1.0454 0.2177 0.2177 ( 1632 PWs) bands (ev): -87.6148 -51.0494 -50.9719 -50.7306 -10.2668 -10.2658 0.6583 2.6523 2.8721 4.2365 4.6679 5.8176 6.9633 6.9922 7.5465 10.3952 10.8401 19.7158 20.5170 k = 0.1017 0.1017 0.1017 ( 1663 PWs) bands (ev): -87.6252 -50.9483 -50.9483 -50.7465 -12.3286 -9.6997 1.8865 2.0331 2.0331 6.3755 6.4212 6.4212 6.4329 6.4329 8.4161 10.9665 10.9665 15.9886 19.0217 k = 0.2759 0.2759-0.1451 ( 1657 PWs) bands (ev): -87.6226 -50.9737 -50.9542 -50.7425 -11.9328 -9.7764 1.7565 2.2800 2.4561 4.5786 5.2650 6.5146 7.1760 7.3840 8.4354 10.1631 10.7759 17.2718 20.0744 k =-0.5953-0.5953 1.0888 ( 1645 PWs) bands (ev): -87.6174 -51.0242 -50.9660 -50.7345 -11.0255 -9.9440 1.4013 2.5870 2.7274 3.7342 4.6477 6.1344 7.3208 7.3771 7.9506 9.7898 10.7019 19.3299 21.2965 k =-0.4210-0.4210 0.8420 ( 1637 PWs) bands (ev): -87.6148 -51.0494 -50.9719 -50.7306 -10.2957 -10.2432 0.7763 2.8022 2.8467 3.9670 4.7144 5.6610 6.9916 7.0245 7.5850 10.2612 10.7971 20.5285 20.9950 k =-0.2468-0.2468 0.5953 ( 1649 PWs) bands (ev): -87.6174 -51.0242 -50.9660 -50.7345 -11.0544 -9.9091 1.5214 2.5759 2.7138 3.4931 4.6726 6.1768 7.3455 7.3737 7.8545 10.0809 10.6931 18.6771 22.0491 k = 0.4502 0.0291 0.0291 ( 1661 PWs) bands (ev): -87.6226 -50.9737 -50.9542 -50.7425 -11.9185 -9.7996 1.7768 2.2763 2.5169 4.5270 5.2807 6.4983 7.0951 7.3731 8.4208 10.2839 10.7724 17.3331 20.0016 k =-0.4210-0.8420 1.2631 ( 1650 PWs) bands (ev): -87.6187 -51.0068 -50.9679 -50.7365 -11.2676 -9.9040 1.6608 2.3785 2.9528 3.8298 4.2152 6.5166 7.1197 7.8261 8.0493 9.9499 10.3945 18.7514 21.2439 k =-0.2468-0.6678 1.0163 ( 1631 PWs) bands (ev): -87.6148 -51.0363 -50.9851 -50.7306 -10.4649 -10.0726 1.2885 2.0551 3.1623 3.9205 4.3031 5.6418 7.1138 7.2821 7.8999 10.1376 10.3998 20.3669 21.9697 k =-0.0726-0.4936 0.7695 ( 1636 PWs) bands (ev): -87.6148 -51.0363 -50.9851 -50.7306 -10.4925 -10.0448 1.3093 2.1208 3.2701 3.7903 4.2192 5.5518 7.1171 7.3054 7.9179 10.2007 10.4107 20.1796 22.2585 k =-1.2922 0.3919 0.3919 ( 1636 PWs) bands (ev): -87.6174 -51.0242 -50.9660 -50.7345 -11.0043 -9.9668 1.3389 2.4575 2.7376 3.9673 4.6334 6.2090 7.2552 7.3636 7.8418 10.0128 10.7337 18.7847 21.2863 k =-1.1180 0.5661 0.1451 ( 1634 PWs) bands (ev): -87.6148 -51.0363 -50.9851 -50.7306 -10.4619 -10.0737 1.2293 2.0667 3.1671 3.8645 4.3796 5.7109 7.1069 7.2720 7.8694 10.2001 10.4139 20.0905 21.8259 k =-0.9437 0.7404-0.1017 ( 1630 PWs) bands (ev): -87.6135 -51.0185 -51.0185 -50.7286 -10.1512 -10.1511 1.7780 1.8638 2.4203 4.4000 4.4866 4.7691 6.8074 7.7945 7.8013 10.1161 10.2081 21.9531 22.4752 k =-0.9437 0.3193 0.3193 ( 1630 PWs) bands (ev): -87.6148 -51.0494 -50.9719 -50.7306 -10.2825 -10.2522 0.6965 2.6974 2.8635 4.1524 4.6835 5.7627 6.9869 6.9920 7.5592 10.3491 10.8258 19.9751 20.6301 k = 0.2034 0.2034 0.2034 ( 1639 PWs) bands (ev): -87.6252 -50.9483 -50.9483 -50.7465 -12.2875 -9.7769 2.0380 2.0380 2.2254 5.8080 6.4083 6.4083 6.4310 6.4310 8.5108 10.9750 10.9750 16.8267 18.7526 k =-0.6678-0.6678 1.4373 ( 1648 PWs) bands (ev): -87.6226 -50.9737 -50.9542 -50.7425 -11.8957 -9.8366 1.7188 2.2856 2.7066 4.5869 5.2573 6.2537 7.0709 7.3742 8.5122 10.1640 10.7895 17.9886 19.5589 k =-0.4936-0.4936 1.1905 ( 1643 PWs) bands (ev): -87.6174 -51.0242 -50.9660 -50.7346 -11.0011 -9.9715 1.3238 2.5072 2.7389 3.9650 4.6298 6.1707 7.2664 7.3691 7.9079 9.8425 10.7260 19.2049 21.0649 k =-1.5390 0.5661 0.5661 ( 1647 PWs) bands (ev): -87.6226 -50.9737 -50.9542 -50.7425 -11.8882 -9.8485 1.7298 2.2838 2.7389 4.5638 5.2652 6.2271 7.0475 7.3688 8.5010 10.2236 10.7877 18.0659 19.4635 k =-1.3648 0.7404 0.3193 ( 1636 PWs) bands (ev): -87.6187 -51.0068 -50.9679 -50.7365 -11.2505 -9.9257 1.6092 2.3853 2.9618 3.9494 4.2012 6.4849 7.1118 7.7941 8.0606 9.9059 10.4253 18.9421 20.9638 k =-0.3050-0.3050-0.3050 ( 1636 PWs) bands (ev): -87.6252 -50.9483 -50.9483 -50.7465 -12.2661 -9.8161 2.0404 2.0404 2.4284 5.5089 6.4019 6.4019 6.4299 6.4299 8.5436 10.9793 10.9793 17.6061 18.2485 the Fermi energy is 7.8081 ev ! total energy = -363.00755242 Ry estimated scf accuracy < 0.00000010 Ry smearing contrib. (-TS) = -0.00046142 Ry internal energy E=F+TS = -363.00709100 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -313.77236153 Ry hartree contribution = 169.48445405 Ry xc contribution = -47.07801255 Ry ewald contribution = -171.61972062 Ry DFT-D3 Dispersion = -0.02145035 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.01915268 0.01915268 0.01915268 atom 3 type 2 force = -0.01915268 -0.01915268 -0.01915268 Total force = 0.046914 Total SCF correction = 0.000417 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 104.21 0.00070841 -0.00012862 -0.00012862 104.21 -18.92 -18.92 -0.00012862 0.00070841 -0.00012862 -18.92 104.21 -18.92 -0.00012862 -0.00012862 0.00070841 -18.92 -18.92 104.21 Volume is kept fixed: isostatic pressure set to zero BFGS Geometry Optimization Energy error = 0.0E+00 Ry Gradient error = 1.9E-02 Ry/Bohr Cell gradient error = 1.9E+01 kbar number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -363.0075524179 Ry new trust radius = 0.0331734076 bohr new conv_thr = 0.0000010000 Ry new unit-cell volume = 208.99387 a.u.^3 ( 30.96970 Ang^3 ) density = 4.87557 g/cm^3 CELL_PARAMETERS (angstrom) 1.373864314 3.335829588 3.335829588 3.335829588 1.373864314 3.335829588 3.335829588 3.335829588 1.373864314 ATOMIC_POSITIONS (crystal) Co -0.0000000000 -0.0000000000 0.0000000000 O 0.7332006105 0.7332006105 0.7332006105 O 0.2667993595 0.2667993595 0.2667993595 Writing config-only to output data dir tmp/CoO2.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000018 Generating pointlists ... total cpu time spent up to now is 110.5 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.4 total cpu time spent up to now is 127.4 secs total energy = -363.00965188 Ry estimated scf accuracy < 0.00037695 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 2.3 total cpu time spent up to now is 137.4 secs total energy = -363.00949731 Ry estimated scf accuracy < 0.00111865 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 2.0 total cpu time spent up to now is 146.0 secs total energy = -363.00966077 Ry estimated scf accuracy < 0.00129651 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 2.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.154) charge= 13.8608 magn= 0.7266 atom 2 (R=0.154) charge= 5.0580 magn= 0.0960 atom 3 (R=0.154) charge= 5.0580 magn= 0.0960 total cpu time spent up to now is 154.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1659 PWs) bands (ev): -88.6253 -51.8410 -51.8375 -51.8375 -12.3874 -9.8099 1.3622 1.8066 1.8066 5.5958 5.5958 6.3252 6.3252 6.4244 7.3496 10.3820 10.3820 15.4991 18.8351 k = 0.1740 0.1740-0.2457 ( 1655 PWs) bands (ev): -88.6229 -51.8605 -51.8429 -51.8375 -12.0114 -9.8723 1.6254 1.8515 2.0486 4.2528 4.8517 6.2478 6.7992 6.8558 7.3958 9.6393 10.1916 16.6658 20.0528 k = 0.3480 0.3480-0.4913 ( 1643 PWs) bands (ev): -88.6182 -51.9063 -51.8536 -51.8304 -11.1303 -10.0431 1.3373 2.4686 2.4726 3.0831 4.4158 5.7795 6.5377 6.6709 7.0909 9.2752 10.1154 18.9448 21.6132 k =-0.5220-0.5220 0.7370 ( 1632 PWs) bands (ev): -88.6159 -51.9291 -51.8590 -51.8269 -10.4148 -10.3451 0.6944 2.5593 2.7903 3.4150 4.6773 5.3338 6.0405 6.1162 6.8132 9.5457 10.1980 20.6162 21.5397 k = 0.3480-0.0717-0.0717 ( 1652 PWs) bands (ev): -88.6229 -51.8605 -51.8429 -51.8375 -12.0037 -9.8849 1.6535 1.8602 2.0468 4.2276 4.8595 6.2612 6.7296 6.8499 7.3985 9.7011 10.1906 16.6889 20.0236 k = 0.5220 0.1023-0.3173 ( 1640 PWs) bands (ev): -88.6194 -51.8904 -51.8554 -51.8322 -11.3687 -9.9979 1.6053 2.1490 2.5699 3.3838 3.9086 6.2429 6.3325 7.0403 7.3273 9.4662 9.7428 18.3744 21.4547 k =-0.3480-0.7677 0.9110 ( 1632 PWs) bands (ev): -88.6159 -51.9172 -51.8709 -51.8269 -10.5802 -10.1787 1.2228 1.9001 3.0139 3.7160 3.7884 5.2196 6.1451 6.4790 7.2156 9.4866 9.7837 20.5002 22.2115 k =-0.1740-0.5937 0.6653 ( 1634 PWs) bands (ev): -88.6159 -51.9172 -51.8709 -51.8269 -10.5951 -10.1638 1.2334 1.9367 3.0965 3.5342 3.8415 5.1675 6.1469 6.4864 7.2194 9.5091 9.8021 20.3797 22.3258 k = 0.0000-0.4197 0.4197 ( 1659 PWs) bands (ev): -88.6194 -51.8904 -51.8554 -51.8322 -11.3864 -9.9752 1.6949 2.1398 2.4797 3.3419 3.9157 6.2579 6.3345 7.0222 7.3559 9.5433 9.6835 18.2468 21.7268 k = 0.6960-0.1433-0.1433 ( 1643 PWs) bands (ev): -88.6182 -51.9063 -51.8536 -51.8304 -11.1077 -10.0675 1.2722 2.2957 2.4806 3.3292 4.4013 5.9001 6.5100 6.6506 6.9355 9.5056 10.1537 18.4874 21.3443 k =-0.1740-1.0133 1.0850 ( 1627 PWs) bands (ev): -88.6159 -51.9172 -51.8709 -51.8269 -10.5738 -10.1812 1.0937 1.9329 3.0203 3.6034 3.9136 5.3687 6.1415 6.4713 7.1419 9.6349 9.8057 19.9413 21.7325 k = 0.0000-0.8393 0.8393 ( 1644 PWs) bands (ev): -88.6147 -51.9011 -51.9011 -51.8252 -10.2647 -10.2647 1.6131 1.7061 2.3574 4.0237 4.0643 4.6286 5.7485 7.0121 7.0254 9.5005 9.6011 21.9106 22.3673 k =-1.0440 0.2150 0.2150 ( 1632 PWs) bands (ev): -88.6159 -51.9291 -51.8590 -51.8269 -10.3763 -10.3747 0.5244 2.5440 2.5947 3.7882 4.6061 5.5718 5.9897 6.1167 6.7302 9.7516 10.2655 19.5680 20.3930 k = 0.1023 0.1023 0.1023 ( 1663 PWs) bands (ev): -88.6253 -51.8410 -51.8375 -51.8375 -12.3649 -9.8519 1.5071 1.8092 1.8092 5.5963 5.5963 6.1052 6.3161 6.3161 7.4541 10.3871 10.3871 15.8239 18.7792 k = 0.2763 0.2763-0.1433 ( 1657 PWs) bands (ev): -88.6229 -51.8605 -51.8429 -51.8375 -11.9790 -9.9249 1.5334 2.0565 2.0957 4.2677 4.8387 6.1545 6.5465 6.8461 7.5548 9.5747 10.2089 17.1314 19.8310 k =-0.5937-0.5937 1.0850 ( 1645 PWs) bands (ev): -88.6182 -51.9063 -51.8536 -51.8304 -11.1008 -10.0774 1.2285 2.4198 2.4814 3.3232 4.3954 5.7798 6.5176 6.6649 7.1428 9.1419 10.1343 19.2536 21.0607 k =-0.4197-0.4197 0.8393 ( 1637 PWs) bands (ev): -88.6159 -51.9291 -51.8590 -51.8269 -10.4091 -10.3486 0.6498 2.5680 2.7092 3.5303 4.6596 5.3866 6.0320 6.1163 6.7947 9.5953 10.2149 20.3766 20.8949 k =-0.2457-0.2457 0.5937 ( 1649 PWs) bands (ev): -88.6182 -51.9063 -51.8536 -51.8304 -11.1336 -10.0384 1.3612 2.4004 2.4682 3.0931 4.4188 5.8406 6.5344 6.6637 6.9898 9.4541 10.1252 18.5947 21.7744 k = 0.4503 0.0307 0.0307 ( 1661 PWs) bands (ev): -88.6229 -51.8605 -51.8429 -51.8375 -11.9627 -9.9507 1.5737 2.0529 2.1326 4.2201 4.8543 6.1572 6.4503 6.8342 7.5354 9.6965 10.2069 17.2095 19.7201 k =-0.4197-0.8393 1.2590 ( 1650 PWs) bands (ev): -88.6194 -51.8904 -51.8554 -51.8322 -11.3316 -10.0451 1.4750 2.1646 2.6713 3.5146 3.8893 6.2198 6.3114 7.0897 7.2553 9.3559 9.8211 18.6970 20.9150 k =-0.2457-0.6653 1.0133 ( 1631 PWs) bands (ev): -88.6159 -51.9172 -51.8709 -51.8269 -10.5607 -10.1963 1.1436 1.8849 2.9676 3.7249 3.8838 5.3457 6.1407 6.4656 7.1763 9.5025 9.8110 20.3492 21.7225 k =-0.0717-0.4913 0.7677 ( 1636 PWs) bands (ev): -88.6159 -51.9172 -51.8709 -51.8269 -10.5920 -10.1649 1.1666 1.9535 3.1029 3.5018 3.8772 5.2421 6.1456 6.4830 7.1828 9.5789 9.8176 20.1017 22.0384 k =-1.2897 0.3890 0.3890 ( 1636 PWs) bands (ev): -88.6182 -51.9063 -51.8536 -51.8304 -11.0766 -10.1034 1.1724 2.2740 2.4937 3.5364 4.3806 5.8957 6.4847 6.6448 6.9772 9.3826 10.1724 18.7479 20.9094 k =-1.1157 0.5630 0.1433 ( 1634 PWs) bands (ev): -88.6159 -51.9172 -51.8709 -51.8269 -10.5572 -10.1978 1.0817 1.9002 2.9701 3.6722 3.9434 5.4210 6.1381 6.4610 7.1392 9.5720 9.8268 20.0590 21.5750 k =-0.9417 0.7370-0.1023 ( 1630 PWs) bands (ev): -88.6147 -51.9011 -51.9011 -51.8252 -10.2647 -10.2647 1.6145 1.7044 2.3580 4.0150 4.0732 4.6282 5.7485 7.0142 7.0233 9.5013 9.6003 21.9069 22.4021 k =-0.9417 0.3173 0.3173 ( 1630 PWs) bands (ev): -88.6159 -51.9291 -51.8590 -51.8269 -10.3941 -10.3591 0.5649 2.5856 2.5915 3.7113 4.6240 5.5038 6.0080 6.1166 6.7534 9.6982 10.2486 19.8219 20.5206 k = 0.2047 0.2047 0.2047 ( 1639 PWs) bands (ev): -88.6253 -51.8410 -51.8375 -51.8375 -12.3180 -9.9375 1.8144 1.8144 1.8374 5.5336 5.5973 5.5973 6.2979 6.2979 7.5644 10.3974 10.3974 16.6543 18.4834 k =-0.6653-0.6653 1.4330 ( 1648 PWs) bands (ev): -88.6229 -51.8605 -51.8429 -51.8375 -11.9366 -9.9920 1.5111 2.0627 2.3230 4.2675 4.8334 5.9665 6.3793 6.8307 7.6404 9.5785 10.2252 17.8695 19.2662 k =-0.4913-0.4913 1.1873 ( 1643 PWs) bands (ev): -88.6182 -51.9063 -51.8536 -51.8304 -11.0729 -10.1086 1.1522 2.3312 2.4941 3.5354 4.3776 5.8368 6.4894 6.6519 7.0815 9.1991 10.1628 19.1797 20.7199 k =-1.5354 0.5630 0.5630 ( 1647 PWs) bands (ev): -88.6229 -51.8605 -51.8429 -51.8375 -11.9280 -10.0053 1.5295 2.0609 2.3455 4.2462 4.8412 5.9406 6.3579 6.8248 7.6269 9.6385 10.2242 17.9763 19.1321 k =-1.3614 0.7370 0.3173 ( 1636 PWs) bands (ev): -88.6194 -51.8904 -51.8554 -51.8322 -11.3120 -10.0697 1.4232 2.1720 2.6959 3.6042 3.8741 6.2083 6.2952 7.1440 7.1887 9.3086 9.8545 18.9253 20.5873 k =-0.3070-0.3070-0.3070 ( 1636 PWs) bands (ev): -88.6253 -51.8410 -51.8375 -51.8375 -12.2934 -9.9812 1.8170 1.8170 2.0325 5.2427 5.5979 5.5979 6.2887 6.2887 7.5983 10.4026 10.4026 17.4778 17.9161 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1659 PWs) bands (ev): -87.6100 -50.9272 -50.9272 -50.7385 -12.2279 -9.6312 1.7809 2.1610 2.1610 6.4479 6.4479 6.4564 6.4564 6.7293 8.2964 10.8712 10.8712 15.6293 18.9874 k = 0.1740 0.1740-0.2457 ( 1655 PWs) bands (ev): -87.6076 -50.9513 -50.9328 -50.7347 -11.8492 -9.6913 1.9685 2.2571 2.3942 4.6047 5.3250 6.7237 7.3064 7.3919 8.2867 10.1592 10.6761 16.7918 20.2090 k = 0.3480 0.3480-0.4913 ( 1643 PWs) bands (ev): -87.6026 -50.9995 -50.9441 -50.7272 -10.9605 -9.8592 1.6216 2.7061 2.8121 3.5136 4.7354 6.1272 7.3319 7.3869 7.9162 9.8608 10.6026 19.0591 21.7497 k =-0.5220-0.5220 0.7370 ( 1632 PWs) bands (ev): -87.6002 -51.0234 -50.9497 -50.7234 -10.2307 -10.1698 0.9381 2.9209 2.9335 3.8755 4.8042 5.6090 7.0096 7.0398 7.5934 10.1536 10.6965 20.6860 21.7908 k = 0.3480-0.0717-0.0717 ( 1652 PWs) bands (ev): -87.6075 -50.9513 -50.9328 -50.7347 -11.8415 -9.7039 1.9777 2.2889 2.3921 4.5744 5.3339 6.7396 7.2369 7.3855 8.2857 10.2236 10.6743 16.8139 20.1876 k = 0.5220 0.1023-0.3173 ( 1640 PWs) bands (ev): -87.6039 -50.9829 -50.9459 -50.7291 -11.2014 -9.8142 1.9004 2.4576 2.9642 3.6884 4.2868 6.5544 7.1372 7.8811 8.0039 9.9999 10.2500 18.4927 21.6268 k =-0.3480-0.7677 0.9110 ( 1632 PWs) bands (ev): -87.6002 -51.0110 -50.9623 -50.7234 -10.4040 -9.9950 1.4742 2.1605 3.2688 4.0329 4.1663 5.5274 7.1402 7.3013 7.9234 10.0577 10.3056 20.5936 22.3362 k =-0.1740-0.5937 0.6653 ( 1634 PWs) bands (ev): -87.6002 -51.0110 -50.9623 -50.7234 -10.4191 -9.9799 1.4837 2.2008 3.3395 3.9094 4.1623 5.4773 7.1413 7.3135 7.9321 10.0720 10.3315 20.4733 22.4698 k = 0.0000-0.4197 0.4197 ( 1659 PWs) bands (ev): -87.6039 -50.9829 -50.9459 -50.7291 -11.2192 -9.7913 1.9928 2.4489 2.8878 3.6170 4.2939 6.5672 7.1446 7.9446 7.9627 10.0832 10.1859 18.3612 21.8735 k = 0.6960-0.1433-0.1433 ( 1643 PWs) bands (ev): -87.6026 -50.9995 -50.9441 -50.7272 -10.9379 -9.8835 1.5419 2.5396 2.8242 3.7872 4.7183 6.2225 7.2643 7.3713 7.8105 10.0870 10.6387 18.5841 21.5571 k =-0.1740-1.0133 1.0850 ( 1627 PWs) bands (ev): -87.6002 -51.0110 -50.9622 -50.7234 -10.3979 -9.9971 1.3363 2.1892 3.2819 3.8680 4.3717 5.6782 7.1274 7.2803 7.8577 10.2009 10.3269 20.0292 21.8698 k = 0.0000-0.8393 0.8393 ( 1644 PWs) bands (ev): -87.5989 -50.9940 -50.9940 -50.7215 -10.0829 -10.0829 1.8707 1.9718 2.5018 4.4197 4.5057 4.8050 6.8314 7.7826 7.7921 10.0503 10.1497 21.9656 22.4675 k =-1.0440 0.2150 0.2150 ( 1632 PWs) bands (ev): -87.6002 -51.0234 -50.9497 -50.7234 -10.1993 -10.1919 0.7590 2.7007 2.9599 4.2841 4.7325 5.8325 6.9523 7.0105 7.5415 10.3433 10.7610 19.6570 20.5028 k = 0.1023 0.1023 0.1023 ( 1663 PWs) bands (ev): -87.6100 -50.9272 -50.9272 -50.7385 -12.2053 -9.6736 1.9371 2.1638 2.1638 6.4216 6.4413 6.4413 6.4543 6.4543 8.3720 10.8762 10.8762 15.9632 18.9394 k = 0.2763 0.2763-0.1433 ( 1657 PWs) bands (ev): -87.6076 -50.9513 -50.9328 -50.7347 -11.8167 -9.7442 1.8666 2.4029 2.5255 4.6255 5.3071 6.5310 7.1690 7.3866 8.4048 10.0887 10.6934 17.2735 19.9992 k =-0.5937-0.5937 1.0850 ( 1645 PWs) bands (ev): -87.6026 -50.9995 -50.9441 -50.7272 -10.9308 -9.8938 1.5078 2.6533 2.8265 3.7820 4.7109 6.1313 7.2930 7.3840 7.9506 9.7287 10.6212 19.3816 21.2019 k =-0.4197-0.4197 0.8393 ( 1637 PWs) bands (ev): -87.6002 -51.0234 -50.9497 -50.7234 -10.2256 -10.1726 0.8909 2.8622 2.9304 3.9926 4.7864 5.6609 7.0098 7.0228 7.5803 10.1988 10.7126 20.4623 21.0129 k =-0.2457-0.2457 0.5937 ( 1649 PWs) bands (ev): -87.6026 -50.9995 -50.9441 -50.7272 -10.9639 -9.8542 1.6398 2.6438 2.8110 3.5192 4.7391 6.1755 7.3170 7.3804 7.8478 10.0377 10.6114 18.6949 21.9695 k = 0.4503 0.0307 0.0307 ( 1661 PWs) bands (ev): -87.6076 -50.9513 -50.9328 -50.7347 -11.8003 -9.7702 1.8927 2.3987 2.5860 4.5685 5.3249 6.5147 7.0853 7.3740 8.3869 10.2161 10.6898 17.3489 19.9044 k =-0.4197-0.8393 1.2590 ( 1650 PWs) bands (ev): -87.6039 -50.9829 -50.9459 -50.7291 -11.1641 -9.8617 1.7635 2.4728 3.0290 3.8925 4.2676 6.5122 7.1204 7.8056 8.0361 9.8891 10.3264 18.8233 21.1008 k =-0.2457-0.6653 1.0133 ( 1631 PWs) bands (ev): -87.6002 -51.0110 -50.9623 -50.7234 -10.3845 -10.0126 1.3910 2.1400 3.2306 3.9736 4.3493 5.6524 7.1314 7.2791 7.8813 10.0754 10.3294 20.4414 21.8389 k =-0.0717-0.4913 0.7677 ( 1636 PWs) bands (ev): -87.6002 -51.0110 -50.9623 -50.7234 -10.4162 -9.9807 1.4125 2.2153 3.3500 3.8291 4.2601 5.5515 7.1361 7.3034 7.8994 10.1370 10.3487 20.1924 22.1856 k =-1.2897 0.3890 0.3890 ( 1636 PWs) bands (ev): -87.6026 -50.9995 -50.9441 -50.7272 -10.9067 -9.9197 1.4393 2.5125 2.8389 4.0311 4.6936 6.2165 7.2209 7.3686 7.8353 9.9637 10.6571 18.8534 21.1001 k =-1.1157 0.5630 0.1433 ( 1634 PWs) bands (ev): -87.6002 -51.0110 -50.9623 -50.7234 -10.3812 -10.0138 1.3248 2.1534 3.2360 3.9160 4.4275 5.7292 7.1233 7.2685 7.8483 10.1415 10.3455 20.1480 21.6976 k =-0.9417 0.7370-0.1023 ( 1630 PWs) bands (ev): -87.5989 -50.9940 -50.9940 -50.7215 -10.0829 -10.0829 1.8725 1.9694 2.5027 4.4120 4.5150 4.8033 6.8315 7.7834 7.7914 10.0508 10.1492 21.9628 22.4986 k =-0.9417 0.3173 0.3173 ( 1630 PWs) bands (ev): -87.6002 -51.0234 -50.9497 -50.7234 -10.2124 -10.1812 0.8015 2.7487 2.9499 4.1940 4.7506 5.7718 6.9797 7.0103 7.5543 10.2936 10.7449 19.9144 20.6275 k = 0.2047 0.2047 0.2047 ( 1639 PWs) bands (ev): -87.6100 -50.9272 -50.9272 -50.7385 -12.1581 -9.7597 2.1695 2.1695 2.2993 5.8225 6.4271 6.4271 6.4512 6.4512 8.4665 10.8861 10.8861 16.8148 18.6627 k =-0.6653-0.6653 1.4330 ( 1648 PWs) bands (ev): -87.6076 -50.9513 -50.9328 -50.7347 -11.7740 -9.8118 1.8323 2.4096 2.7868 4.6337 5.2981 6.2544 7.0615 7.3753 8.4830 10.0890 10.7088 18.0312 19.4456 k =-0.4913-0.4913 1.1873 ( 1643 PWs) bands (ev): -87.6026 -50.9995 -50.9441 -50.7272 -10.9029 -9.9251 1.4231 2.5665 2.8401 4.0291 4.6899 6.1742 7.2341 7.3749 7.9057 9.7835 10.6483 19.3012 20.8825 k =-1.5354 0.5630 0.5630 ( 1647 PWs) bands (ev): -87.6075 -50.9513 -50.9328 -50.7347 -11.7654 -9.8252 1.8460 2.4075 2.8193 4.6089 5.3070 6.2250 7.0386 7.3690 8.4699 10.1520 10.7070 18.1342 19.3208 k =-1.3614 0.7370 0.3173 ( 1636 PWs) bands (ev): -87.6039 -50.9829 -50.9459 -50.7291 -11.1445 -9.8864 1.7088 2.4801 3.0369 4.0220 4.2512 6.4800 7.1114 7.7725 8.0488 9.8420 10.3584 19.0554 20.7733 k =-0.3070-0.3070-0.3070 ( 1636 PWs) bands (ev): -87.6100 -50.9272 -50.9272 -50.7385 -12.1334 -9.8036 2.1724 2.1724 2.5196 5.5035 6.4199 6.4199 6.4498 6.4498 8.4980 10.8911 10.8911 17.6533 18.1033 the Fermi energy is 7.7937 ev ! total energy = -363.00978428 Ry estimated scf accuracy < 0.00000093 Ry smearing contrib. (-TS) = -0.00046965 Ry internal energy E=F+TS = -363.00931463 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -308.26993407 Ry hartree contribution = 166.74910479 Ry xc contribution = -47.04523515 Ry ewald contribution = -174.42166076 Ry DFT-D3 Dispersion = -0.02158944 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.01121319 0.01121319 0.01121319 atom 3 type 2 force = -0.01121319 -0.01121319 -0.01121319 Total force = 0.027467 Total SCF correction = 0.000429 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 61.63 0.00041895 -0.00010737 -0.00010737 61.63 -15.79 -15.79 -0.00010737 0.00041895 -0.00010737 -15.79 61.63 -15.79 -0.00010737 -0.00010737 0.00041895 -15.79 -15.79 61.63 Volume is kept fixed: isostatic pressure set to zero Energy error = 2.2E-03 Ry Gradient error = 1.1E-02 Ry/Bohr Cell gradient error = 1.6E+01 kbar number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -363.0075524179 Ry enthalpy new = -363.0097842809 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0494406284 bohr new conv_thr = 0.0000001121 Ry new unit-cell volume = 208.99387 a.u.^3 ( 30.96970 Ang^3 ) density = 4.87557 g/cm^3 CELL_PARAMETERS (angstrom) 1.328082021 3.303622946 3.303622946 3.303622946 1.328082021 3.303622946 3.303622946 3.303622946 1.328082021 ATOMIC_POSITIONS (crystal) Co -0.0000000000 -0.0000000000 0.0000000000 O 0.7350780683 0.7350780683 0.7350780683 O 0.2649219017 0.2649219017 0.2649219017 Writing config-only to output data dir tmp/CoO2.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000018 Generating pointlists ... total cpu time spent up to now is 161.9 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.5 total cpu time spent up to now is 180.9 secs total energy = -363.01129834 Ry estimated scf accuracy < 0.00085807 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 3.0 total cpu time spent up to now is 191.0 secs total energy = -363.01116240 Ry estimated scf accuracy < 0.00118137 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 2.0 total cpu time spent up to now is 200.1 secs total energy = -363.01119696 Ry estimated scf accuracy < 0.00415112 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 2.0 total cpu time spent up to now is 208.3 secs total energy = -363.01157788 Ry estimated scf accuracy < 0.00000260 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.96E-09, avg # of iterations = 2.2 total cpu time spent up to now is 218.0 secs total energy = -363.01157894 Ry estimated scf accuracy < 0.00000063 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 1.1 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.154) charge= 13.8510 magn= 0.7327 atom 2 (R=0.154) charge= 5.0395 magn= 0.0928 atom 3 (R=0.154) charge= 5.0395 magn= 0.0928 total cpu time spent up to now is 225.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1659 PWs) bands (ev): -88.6046 -51.8206 -51.8128 -51.8128 -12.1976 -9.7253 1.4525 1.9849 1.9849 5.6279 5.6279 6.3610 6.3610 6.5492 7.2945 10.2518 10.2518 15.4241 18.7045 k = 0.1735 0.1735-0.2433 ( 1655 PWs) bands (ev): -88.6025 -51.8337 -51.8177 -51.8175 -11.8354 -9.7818 1.7750 1.9774 2.2158 4.3332 4.9192 6.2669 6.8402 6.8617 7.3575 9.5394 10.0693 16.6180 19.9249 k = 0.3470 0.3470-0.4865 ( 1643 PWs) bands (ev): -88.5983 -51.8753 -51.8276 -51.8111 -10.9876 -9.9395 1.5235 2.6039 2.6094 3.1496 4.5101 5.7867 6.5187 6.6766 7.0820 9.1901 9.9942 18.9253 21.5660 k =-0.5205-0.5205 0.7298 ( 1632 PWs) bands (ev): -88.5962 -51.8960 -51.8325 -51.8079 -10.2958 -10.2319 0.8950 2.6883 2.9199 3.4595 4.7777 5.3515 6.0495 6.1320 6.8024 9.4338 10.0717 20.5057 21.3924 k = 0.3470-0.0698-0.0698 ( 1652 PWs) bands (ev): -88.6025 -51.8337 -51.8177 -51.8175 -11.8259 -9.7969 1.8161 1.9778 2.2136 4.3019 4.9290 6.2855 6.7633 6.8539 7.3582 9.6078 10.0685 16.6478 19.8862 k = 0.5205 0.1038-0.3130 ( 1640 PWs) bands (ev): -88.5993 -51.8609 -51.8292 -51.8127 -11.2137 -9.9012 1.7793 2.2911 2.6848 3.4805 3.9996 6.2475 6.3399 7.0143 7.3143 9.3823 9.6422 18.3796 21.3123 k =-0.3470-0.7638 0.9033 ( 1632 PWs) bands (ev): -88.5962 -51.8853 -51.8433 -51.8080 -10.4556 -10.0706 1.4062 2.0438 3.1136 3.7967 3.8886 5.2387 6.1613 6.4782 7.1968 9.3849 9.6774 20.5173 22.1014 k =-0.1735-0.5903 0.6601 ( 1634 PWs) bands (ev): -88.5962 -51.8853 -51.8433 -51.8080 -10.4743 -10.0520 1.4175 2.0895 3.2131 3.5966 3.9373 5.1752 6.1633 6.4878 7.1997 9.4067 9.7031 20.3584 22.1697 k = 0.0000-0.4168 0.4168 ( 1659 PWs) bands (ev): -88.5993 -51.8609 -51.8292 -51.8127 -11.2355 -9.8736 1.8895 2.2787 2.5750 3.4380 4.0078 6.2631 6.3385 6.9954 7.3440 9.4721 9.5731 18.2340 21.6189 k = 0.6941-0.1395-0.1395 ( 1643 PWs) bands (ev): -88.5983 -51.8753 -51.8276 -51.8111 -10.9602 -9.9686 1.4442 2.3939 2.6254 3.4325 4.4910 5.9394 6.4776 6.6504 6.9133 9.4425 10.0418 18.5114 21.0892 k =-0.1735-1.0071 1.0768 ( 1627 PWs) bands (ev): -88.5962 -51.8853 -51.8433 -51.8080 -10.4487 -10.0728 1.2486 2.0852 3.1222 3.6891 4.0036 5.4176 6.1572 6.4709 7.1116 9.5497 9.7057 19.9576 21.5309 k = 0.0000-0.8336 0.8336 ( 1644 PWs) bands (ev): -88.5951 -51.8707 -51.8707 -51.8064 -10.1523 -10.1523 1.7656 1.8809 2.4796 4.0694 4.1287 4.7006 5.7782 6.9932 7.0102 9.3991 9.5137 21.8838 22.3418 k =-1.0411 0.2093 0.2093 ( 1632 PWs) bands (ev): -88.5962 -51.8960 -51.8325 -51.8080 -10.2695 -10.2473 0.6877 2.6319 2.7339 3.8932 4.6862 5.6343 5.9866 6.1325 6.7082 9.6677 10.1544 19.4745 20.3277 k = 0.1038 0.1038 0.1038 ( 1663 PWs) bands (ev): -88.6046 -51.8207 -51.8128 -51.8128 -12.1697 -9.7758 1.6131 1.9883 1.9883 5.6285 5.6285 6.1937 6.3492 6.3492 7.4112 10.2584 10.2584 15.7583 18.6502 k = 0.2773 0.2773-0.1395 ( 1657 PWs) bands (ev): -88.6025 -51.8337 -51.8177 -51.8175 -11.7951 -9.8453 1.6864 2.2262 2.2355 4.3490 4.9026 6.1726 6.5567 6.8492 7.5315 9.4667 10.0907 17.0962 19.7082 k =-0.5903-0.5903 1.0768 ( 1645 PWs) bands (ev): -88.5983 -51.8753 -51.8276 -51.8111 -10.9508 -9.9818 1.3947 2.5382 2.6259 3.4282 4.4842 5.7899 6.4984 6.6687 7.1440 9.0391 10.0174 19.2772 20.9476 k =-0.4168-0.4168 0.8336 ( 1637 PWs) bands (ev): -88.5962 -51.8960 -51.8325 -51.8079 -10.2907 -10.2342 0.8399 2.6994 2.8191 3.6005 4.7550 5.4122 6.0400 6.1321 6.7820 9.4899 10.0925 20.2623 20.8675 k =-0.2433-0.2433 0.5903 ( 1649 PWs) bands (ev): -88.5983 -51.8753 -51.8276 -51.8111 -10.9919 -9.9332 1.5510 2.5179 2.6091 3.1612 4.5135 5.8620 6.5097 6.6673 6.9706 9.3874 10.0065 18.5852 21.5868 k = 0.4508 0.0340 0.0340 ( 1661 PWs) bands (ev): -88.6025 -51.8337 -51.8177 -51.8175 -11.7748 -9.8766 1.7384 2.2218 2.2705 4.2908 4.9222 6.1898 6.4440 6.8336 7.5038 9.6018 10.0890 17.1959 19.5706 k =-0.4168-0.8336 1.2504 ( 1650 PWs) bands (ev): -88.5993 -51.8609 -51.8292 -51.8127 -11.1673 -9.9592 1.6308 2.3100 2.7934 3.6282 3.9768 6.2311 6.3149 7.0646 7.2405 9.2594 9.7277 18.7663 20.7058 k =-0.2433-0.6601 1.0071 ( 1631 PWs) bands (ev): -88.5962 -51.8853 -51.8433 -51.8080 -10.4312 -10.0927 1.3099 2.0261 3.0646 3.8058 3.9925 5.3904 6.1563 6.4616 7.1536 9.3984 9.7116 20.4336 21.5183 k =-0.0698-0.4865 0.7638 ( 1636 PWs) bands (ev): -88.5962 -51.8853 -51.8433 -51.8080 -10.4710 -10.0528 1.3356 2.1107 3.2225 3.5649 3.9677 5.2652 6.1618 6.4848 7.1573 9.4823 9.7241 20.0864 21.8520 k =-1.2844 0.3828 0.3828 ( 1636 PWs) bands (ev): -88.5983 -51.8753 -51.8276 -51.8111 -10.9209 -10.0135 1.3283 2.3695 2.6423 3.6661 4.4646 5.9366 6.4520 6.6430 6.9600 9.3058 10.0646 18.8312 20.6289 k =-1.1109 0.5563 0.1395 ( 1634 PWs) bands (ev): -88.5962 -51.8853 -51.8433 -51.8080 -10.4274 -10.0941 1.2349 2.0451 3.0682 3.7557 4.0470 5.4805 6.1531 6.4567 7.1108 9.4748 9.7319 20.1260 21.3549 k =-0.9373 0.7298-0.1038 ( 1630 PWs) bands (ev): -88.5951 -51.8707 -51.8707 -51.8064 -10.1523 -10.1523 1.7677 1.8780 2.4808 4.0593 4.1390 4.7000 5.7782 6.9961 7.0072 9.4003 9.5126 21.8777 22.4013 k =-0.9373 0.3130 0.3130 ( 1630 PWs) bands (ev): -88.5962 -51.8960 -51.8325 -51.8079 -10.2784 -10.2411 0.7365 2.6846 2.7222 3.8078 4.7092 5.5503 6.0114 6.1324 6.7352 9.6068 10.1338 19.7263 20.4680 k = 0.2075 0.2075 0.2075 ( 1639 PWs) bands (ev): -88.6046 -51.8206 -51.8128 -51.8128 -12.1106 -9.8791 1.9842 1.9953 1.9953 5.5705 5.6298 5.6298 6.3253 6.3253 7.5172 10.2717 10.2717 16.6055 18.3554 k =-0.6601-0.6601 1.4239 ( 1648 PWs) bands (ev): -88.6025 -51.8337 -51.8177 -51.8175 -11.7415 -9.9273 1.6738 2.2345 2.4782 4.3472 4.8957 5.9779 6.3681 6.8292 7.6155 9.4718 10.1111 17.8841 19.1133 k =-0.4865-0.4865 1.1806 ( 1643 PWs) bands (ev): -88.5983 -51.8753 -51.8276 -51.8111 -10.9157 -10.0205 1.3056 2.4358 2.6426 3.6661 4.4612 5.8628 6.4641 6.6520 7.0768 9.1017 10.0525 19.3056 20.4494 k =-1.5276 0.5563 0.5563 ( 1647 PWs) bands (ev): -88.6025 -51.8337 -51.8177 -51.8175 -11.7306 -9.9436 1.6972 2.2322 2.5006 4.3222 4.9055 5.9515 6.3445 6.8214 7.5979 9.5384 10.1102 18.0383 18.9296 k =-1.3541 0.7298 0.3130 ( 1636 PWs) bands (ev): -88.5993 -51.8609 -51.8292 -51.8127 -11.1423 -9.9898 1.5741 2.3186 2.8142 3.7339 3.9574 6.2280 6.2901 7.1140 7.1779 9.2063 9.7646 19.0794 20.2946 k =-0.3113-0.3113-0.3113 ( 1636 PWs) bands (ev): -88.6046 -51.8206 -51.8128 -51.8128 -12.0792 -9.9323 1.9988 1.9988 2.2090 5.2477 5.6305 5.6305 6.3133 6.3133 7.5468 10.2783 10.2783 17.5233 17.7039 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1659 PWs) bands (ev): -87.5804 -50.8920 -50.8920 -50.7131 -12.0433 -9.5535 1.8616 2.3429 2.3429 6.4861 6.4861 6.4871 6.4871 6.8458 8.2466 10.7417 10.7417 15.5569 18.8509 k = 0.1735 0.1735-0.2433 ( 1655 PWs) bands (ev): -87.5782 -50.9139 -50.8971 -50.7097 -11.6786 -9.6076 2.1351 2.3586 2.5645 4.6837 5.3953 6.7610 7.3292 7.3961 8.2460 10.0627 10.5550 16.7469 20.0766 k = 0.3470 0.3470-0.4865 ( 1643 PWs) bands (ev): -87.5739 -50.9577 -50.9074 -50.7029 -10.8237 -9.7623 1.8078 2.8332 2.9551 3.5711 4.8296 6.1289 7.3191 7.3947 7.9091 9.7773 10.4826 19.0435 21.7054 k =-0.5205-0.5205 0.7298 ( 1632 PWs) bands (ev): -87.5716 -50.9794 -50.9126 -50.6994 -10.1181 -10.0630 1.1365 3.0510 3.0559 3.9165 4.9000 5.6176 7.0334 7.0526 7.5892 10.0431 10.5709 20.5801 21.6057 k = 0.3470-0.0698-0.0698 ( 1652 PWs) bands (ev): -87.5782 -50.9139 -50.8971 -50.7097 -11.6690 -9.6227 2.1491 2.3910 2.5619 4.6461 5.4064 6.7872 7.2485 7.3879 8.2427 10.1333 10.5531 16.7756 20.0458 k = 0.5205 0.1038-0.3130 ( 1640 PWs) bands (ev): -87.5749 -50.9426 -50.9090 -50.7046 -11.0522 -9.7242 2.0749 2.5979 3.0766 3.7788 4.3792 6.5587 7.1464 7.8610 7.9850 9.9165 10.1526 18.5009 21.4852 k =-0.3470-0.7638 0.9033 ( 1632 PWs) bands (ev): -87.5716 -50.9681 -50.9239 -50.6994 -10.2857 -9.8937 1.6550 2.3020 3.3726 4.1313 4.2369 5.5404 7.1635 7.3049 7.9052 9.9573 10.2003 20.6153 22.2299 k =-0.1735-0.5903 0.6601 ( 1634 PWs) bands (ev): -87.5717 -50.9682 -50.9239 -50.6994 -10.3046 -9.8747 1.6650 2.3525 3.4575 3.9770 4.2417 5.4795 7.1648 7.3198 7.9137 9.9696 10.2339 20.4551 22.3478 k = 0.0000-0.4168 0.4168 ( 1659 PWs) bands (ev): -87.5750 -50.9426 -50.9090 -50.7046 -11.0741 -9.6964 2.1884 2.5867 2.9812 3.7041 4.3876 6.5668 7.1549 7.9230 7.9478 10.0128 10.0783 18.3516 21.7648 k = 0.6941-0.1395-0.1395 ( 1643 PWs) bands (ev): -87.5738 -50.9577 -50.9074 -50.7029 -10.7963 -9.7913 1.7109 2.6338 2.9712 3.8872 4.8068 6.2515 7.2373 7.3751 7.7957 10.0221 10.5270 18.6093 21.3030 k =-0.1735-1.0071 1.0768 ( 1627 PWs) bands (ev): -87.5716 -50.9681 -50.9239 -50.6994 -10.2792 -9.8952 1.4869 2.3375 3.3879 3.9477 4.4631 5.7225 7.1476 7.2814 7.8307 10.1142 10.2276 20.0470 21.6855 k = 0.0000-0.8336 0.8336 ( 1644 PWs) bands (ev): -87.5706 -50.9528 -50.9528 -50.6977 -9.9771 -9.9771 2.0201 2.1455 2.6225 4.4504 4.5664 4.8849 6.8676 7.7668 7.7786 9.9501 10.0622 21.9402 22.4461 k =-1.0411 0.2093 0.2093 ( 1632 PWs) bands (ev): -87.5716 -50.9794 -50.9126 -50.6994 -10.1005 -10.0693 0.9183 2.7837 3.1016 4.3913 4.8079 5.8835 6.9460 7.0343 7.5339 10.2558 10.6496 19.5649 20.4510 k = 0.1038 0.1038 0.1038 ( 1663 PWs) bands (ev): -87.5804 -50.8920 -50.8920 -50.7131 -12.0152 -9.6042 2.0341 2.3467 2.3467 6.4708 6.4708 6.4911 6.4911 6.5097 8.3251 10.7481 10.7481 15.9003 18.8050 k = 0.2773 0.2773-0.1395 ( 1657 PWs) bands (ev): -87.5782 -50.9139 -50.8971 -50.7097 -11.6381 -9.6716 2.0241 2.5761 2.6543 4.7056 5.3722 6.5580 7.1771 7.3895 8.3704 9.9842 10.5763 17.2411 19.8733 k =-0.5903-0.5903 1.0768 ( 1645 PWs) bands (ev): -87.5739 -50.9577 -50.9074 -50.7029 -10.7866 -9.8050 1.6726 2.7686 2.9738 3.8809 4.7983 6.1388 7.2778 7.3910 7.9476 9.6297 10.5052 19.4102 21.0906 k =-0.4168-0.4168 0.8336 ( 1637 PWs) bands (ev): -87.5717 -50.9794 -50.9126 -50.6994 -10.1143 -10.0640 1.0784 2.9689 3.0633 4.0572 4.8773 5.6782 7.0328 7.0336 7.5752 10.0933 10.5906 20.3500 21.0035 k =-0.2433-0.2433 0.5903 ( 1649 PWs) bands (ev): -87.5739 -50.9577 -50.9074 -50.7029 -10.8281 -9.7558 1.8282 2.7582 2.9539 3.5787 4.8338 6.1883 7.2982 7.3866 7.8359 9.9702 10.4936 18.6879 21.7890 k = 0.4508 0.0340 0.0340 ( 1661 PWs) bands (ev): -87.5782 -50.9139 -50.8971 -50.7097 -11.6177 -9.7029 2.0594 2.5708 2.7164 4.6362 5.3945 6.5510 7.0819 7.3731 8.3460 10.1240 10.5725 17.3377 19.7517 k =-0.4168-0.8336 1.2504 ( 1650 PWs) bands (ev): -87.5750 -50.9426 -50.9090 -50.7046 -11.0055 -9.7826 1.9186 2.6157 3.1439 4.0106 4.3563 6.5222 7.1257 7.7808 8.0178 9.7950 10.2344 18.8947 20.8931 k =-0.2433-0.6601 1.0071 ( 1631 PWs) bands (ev): -87.5716 -50.9681 -50.9239 -50.6994 -10.2613 -9.9157 1.5538 2.2773 3.3325 4.0576 4.4479 5.6908 7.1522 7.2791 7.8589 9.9722 10.2306 20.5299 21.6418 k =-0.0698-0.4865 0.7638 ( 1636 PWs) bands (ev): -87.5717 -50.9682 -50.9239 -50.6995 -10.3016 -9.8752 1.5778 2.3701 3.4708 3.8928 4.3432 5.5692 7.1587 7.3084 7.8766 10.0390 10.2567 20.1789 22.0240 k =-1.2844 0.3828 0.3828 ( 1636 PWs) bands (ev): -87.5738 -50.9577 -50.9074 -50.7029 -10.7568 -9.8365 1.5918 2.6035 2.9903 4.1628 4.7751 6.2491 7.1901 7.3717 7.8209 9.8864 10.5493 18.9368 20.8237 k =-1.1109 0.5563 0.1395 ( 1634 PWs) bands (ev): -87.5717 -50.9682 -50.9239 -50.6994 -10.2577 -9.9167 1.4738 2.2937 3.3391 3.9967 4.5299 5.7838 7.1414 7.2676 7.8215 10.0436 10.2513 20.2173 21.4895 k =-0.9373 0.7298-0.1038 ( 1630 PWs) bands (ev): -87.5705 -50.9528 -50.9528 -50.6977 -9.9771 -9.9771 2.0228 2.1415 2.6242 4.4413 4.5773 4.8827 6.8676 7.7678 7.7776 9.9508 10.0615 21.9354 22.5000 k =-0.9373 0.3130 0.3130 ( 1630 PWs) bands (ev): -87.5716 -50.9794 -50.9126 -50.6994 -10.1057 -10.0670 0.9696 2.8378 3.0885 4.2896 4.8312 5.8098 6.9807 7.0341 7.5475 10.1996 10.6300 19.8198 20.5897 k = 0.2075 0.2075 0.2075 ( 1639 PWs) bands (ev): -87.5804 -50.8920 -50.8920 -50.7131 -11.9559 -9.7081 2.3545 2.3545 2.4402 5.8553 6.4494 6.4494 6.4897 6.4897 8.4148 10.7608 10.7608 16.7682 18.5306 k =-0.6601-0.6601 1.4239 ( 1648 PWs) bands (ev): -87.5782 -50.9139 -50.8971 -50.7097 -11.5843 -9.7540 1.9967 2.5852 2.9354 4.7145 5.3601 6.2590 7.0593 7.3751 8.4480 9.9849 10.5955 18.0478 19.2918 k =-0.4865-0.4865 1.1806 ( 1643 PWs) bands (ev): -87.5739 -50.9577 -50.9074 -50.7029 -10.7514 -9.8438 1.5737 2.6673 2.9917 4.1603 4.7708 6.1968 7.2092 7.3796 7.8978 9.6886 10.5385 19.4293 20.6157 k =-1.5276 0.5563 0.5563 ( 1647 PWs) bands (ev): -87.5782 -50.9139 -50.8971 -50.7097 -11.5734 -9.7704 2.0147 2.5825 2.9687 4.6860 5.3712 6.2276 7.0351 7.3669 8.4314 10.0542 10.5936 18.1961 19.1192 k =-1.3541 0.7298 0.3130 ( 1636 PWs) bands (ev): -87.5749 -50.9426 -50.9090 -50.7046 -10.9804 -9.8134 1.8583 2.6237 3.1471 4.1622 4.3349 6.4897 7.1144 7.7448 8.0315 9.7429 10.2692 19.2090 20.4845 k =-0.3113-0.3113-0.3113 ( 1636 PWs) bands (ev): -87.5804 -50.8919 -50.8919 -50.7131 -11.9244 -9.7616 2.3584 2.3584 2.6946 5.4990 6.4392 6.4392 6.4886 6.4886 8.4425 10.7671 10.7671 17.6948 17.8935 the Fermi energy is 7.7739 ev ! total energy = -363.01157903 Ry estimated scf accuracy < 0.00000003 Ry smearing contrib. (-TS) = -0.00047525 Ry internal energy E=F+TS = -363.01110378 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -299.12348299 Ry hartree contribution = 162.22112268 Ry xc contribution = -46.99724784 Ry ewald contribution = -179.08966507 Ry DFT-D3 Dispersion = -0.02183056 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00134045 0.00134045 0.00134045 atom 3 type 2 force = -0.00134045 -0.00134045 -0.00134045 Total force = 0.003283 Total SCF correction = 0.000151 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 18.48 0.00012559 -0.00005717 -0.00005717 18.48 -8.41 -8.41 -0.00005717 0.00012559 -0.00005717 -8.41 18.48 -8.41 -0.00005717 -0.00005717 0.00012559 -8.41 -8.41 18.48 Volume is kept fixed: isostatic pressure set to zero Energy error = 1.8E-03 Ry Gradient error = 1.3E-03 Ry/Bohr Cell gradient error = 8.4E+00 kbar number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -363.0097842809 Ry enthalpy new = -363.0115790327 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0145194558 bohr new conv_thr = 0.0000000134 Ry new unit-cell volume = 208.99387 a.u.^3 ( 30.96970 Ang^3 ) density = 4.87557 g/cm^3 CELL_PARAMETERS (angstrom) 1.304855298 3.287370354 3.287370354 3.287370354 1.304855298 3.287370354 3.287370354 3.287370354 1.304855298 ATOMIC_POSITIONS (crystal) Co -0.0000000000 -0.0000000000 0.0000000000 O 0.7356370865 0.7356370865 0.7356370865 O 0.2643628835 0.2643628835 0.2643628835 Writing config-only to output data dir tmp/CoO2.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000018 Generating pointlists ... total cpu time spent up to now is 233.5 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.3 total cpu time spent up to now is 249.7 secs total energy = -363.01173505 Ry estimated scf accuracy < 0.00010060 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.47E-07, avg # of iterations = 2.4 total cpu time spent up to now is 258.9 secs total energy = -363.01173694 Ry estimated scf accuracy < 0.00007036 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.43E-07, avg # of iterations = 2.0 total cpu time spent up to now is 267.7 secs total energy = -363.01172780 Ry estimated scf accuracy < 0.00045054 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.43E-07, avg # of iterations = 2.0 total cpu time spent up to now is 275.8 secs total energy = -363.01176708 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.88E-10, avg # of iterations = 2.9 total cpu time spent up to now is 286.1 secs total energy = -363.01176726 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 2.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.154) charge= 13.8479 magn= 0.7346 atom 2 (R=0.154) charge= 5.0339 magn= 0.0917 atom 3 (R=0.154) charge= 5.0339 magn= 0.0917 total cpu time spent up to now is 294.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1659 PWs) bands (ev): -88.5909 -51.8047 -51.7995 -51.7995 -12.1334 -9.6777 1.4942 2.0348 2.0348 5.6446 5.6446 6.3718 6.3718 6.6031 7.2926 10.2176 10.2176 15.3919 18.6521 k = 0.1733 0.1733-0.2420 ( 1655 PWs) bands (ev): -88.5889 -51.8195 -51.8042 -51.8017 -11.7764 -9.7353 1.8231 2.0281 2.2630 4.3659 4.9452 6.2758 6.8637 6.8688 7.3557 9.5144 10.0369 16.5914 19.8664 k = 0.3465 0.3465-0.4841 ( 1643 PWs) bands (ev): -88.5849 -51.8593 -51.8137 -51.7956 -10.9405 -9.8956 1.5898 2.6538 2.6569 3.1841 4.5385 5.7971 6.5296 6.6777 7.0818 9.1615 9.9612 18.9037 21.5383 k =-0.5198-0.5198 0.7261 ( 1632 PWs) bands (ev): -88.5829 -51.8791 -51.8184 -51.7926 -10.2515 -10.1940 0.9703 2.7340 2.9753 3.4887 4.8009 5.3677 6.0604 6.1375 6.8036 9.3926 10.0368 20.4647 21.3208 k = 0.3465-0.0688-0.0688 ( 1652 PWs) bands (ev): -88.5889 -51.8195 -51.8042 -51.8016 -11.7662 -9.7514 1.8644 2.0305 2.2606 4.3314 4.9560 6.2979 6.7884 6.8550 7.3552 9.5856 10.0362 16.6232 19.8262 k = 0.5198 0.1045-0.3108 ( 1640 PWs) bands (ev): -88.5859 -51.8455 -51.8152 -51.7971 -11.1624 -9.8577 1.8389 2.3383 2.7280 3.5181 4.0364 6.2571 6.3502 7.0100 7.3162 9.3567 9.6175 18.3654 21.2543 k =-0.3465-0.7619 0.8994 ( 1632 PWs) bands (ev): -88.5829 -51.8688 -51.8287 -51.7926 -10.4137 -10.0299 1.4737 2.0970 3.1483 3.8338 3.9288 5.2572 6.1661 6.4828 7.1960 9.3506 9.6481 20.4988 22.0799 k =-0.1733-0.5886 0.6574 ( 1634 PWs) bands (ev): -88.5829 -51.8688 -51.8287 -51.7926 -10.4342 -10.0094 1.4856 2.1463 3.2536 3.6268 3.9753 5.1888 6.1683 6.4941 7.1981 9.3742 9.6743 20.3338 22.0868 k = 0.0000-0.4153 0.4153 ( 1659 PWs) bands (ev): -88.5859 -51.8456 -51.8152 -51.7971 -11.1859 -9.8280 1.9585 2.3243 2.6115 3.4734 4.0449 6.2745 6.3455 6.9916 7.3469 9.4507 9.5447 18.2149 21.5556 k = 0.6931-0.1376-0.1376 ( 1643 PWs) bands (ev): -88.5849 -51.8593 -51.8137 -51.7956 -10.9112 -9.9265 1.5037 2.4304 2.6714 3.4851 4.5176 5.9659 6.4817 6.6490 6.9076 9.4228 10.0128 18.5066 21.0031 k =-0.1733-1.0039 1.0727 ( 1627 PWs) bands (ev): -88.5829 -51.8688 -51.8287 -51.7926 -10.4069 -10.0313 1.3031 2.1414 3.1570 3.7209 4.0491 5.4492 6.1613 6.4761 7.1063 9.5214 9.6793 19.9513 21.4596 k = 0.0000-0.8306 0.8306 ( 1644 PWs) bands (ev): -88.5819 -51.8549 -51.8549 -51.7911 -10.1130 -10.1130 1.8201 1.9456 2.5186 4.0947 4.1623 4.7407 5.7897 6.9898 7.0080 9.3677 9.4886 21.8471 22.3122 k =-1.0396 0.2063 0.2063 ( 1632 PWs) bands (ev): -88.5829 -51.8791 -51.8184 -51.7926 -10.2350 -10.1985 0.7457 2.6669 2.7846 3.9503 4.7002 5.6738 5.9930 6.1381 6.7035 9.6370 10.1263 19.4486 20.2921 k = 0.1045 0.1045 0.1045 ( 1663 PWs) bands (ev): -88.5909 -51.8047 -51.7995 -51.7995 -12.1032 -9.7318 1.6616 2.0387 2.0387 5.6452 5.6452 6.2342 6.3586 6.3586 7.4121 10.2249 10.2249 15.7301 18.6009 k = 0.2778 0.2778-0.1376 ( 1657 PWs) bands (ev): -88.5889 -51.8195 -51.8042 -51.8017 -11.7327 -9.8036 1.7349 2.2746 2.2933 4.3826 4.9268 6.1786 6.5755 6.8500 7.5333 9.4393 10.0601 17.0736 19.6594 k =-0.5886-0.5886 1.0727 ( 1645 PWs) bands (ev): -88.5849 -51.8593 -51.8137 -51.7956 -10.9004 -9.9416 1.4519 2.5865 2.6721 3.4794 4.5099 5.8009 6.5098 6.6691 7.1469 9.0038 9.9863 19.2636 20.9264 k =-0.4153-0.4153 0.8306 ( 1637 PWs) bands (ev): -88.5829 -51.8791 -51.8184 -51.7926 -10.2478 -10.1947 0.9104 2.7463 2.8650 3.6417 4.7759 5.4327 6.0509 6.1377 6.7822 9.4511 10.0593 20.2280 20.8367 k =-0.2420-0.2420 0.5886 ( 1649 PWs) bands (ev): -88.5849 -51.8593 -51.8137 -51.7956 -10.9454 -9.8886 1.6188 2.5625 2.6534 3.1983 4.5424 5.8799 6.5174 6.6674 6.9667 9.3661 9.9746 18.5689 21.5037 k = 0.4510 0.0357 0.0357 ( 1661 PWs) bands (ev): -88.5889 -51.8195 -51.8042 -51.8017 -11.7107 -9.8372 1.7889 2.2697 2.3307 4.3185 4.9485 6.2071 6.4520 6.8325 7.5020 9.5800 10.0586 17.1797 19.5168 k =-0.4153-0.8306 1.2460 ( 1650 PWs) bands (ev): -88.5859 -51.8455 -51.8152 -51.7971 -11.1118 -9.9205 1.6827 2.3589 2.8351 3.6778 4.0124 6.2433 6.3243 7.0598 7.2402 9.2292 9.7067 18.7706 20.6447 k =-0.2420-0.6574 1.0039 ( 1631 PWs) bands (ev): -88.5829 -51.8688 -51.8287 -51.7926 -10.3872 -10.0538 1.3692 2.0782 3.0984 3.8346 4.0458 5.4201 6.1601 6.4641 7.1519 9.3612 9.6870 20.4414 21.4668 k =-0.0688-0.4841 0.7619 ( 1636 PWs) bands (ev): -88.5829 -51.8688 -51.8287 -51.7926 -10.4310 -10.0099 1.3967 2.1689 3.2637 3.5928 4.0073 5.2857 6.1666 6.4915 7.1535 9.4526 9.6970 20.0682 21.7742 k =-1.2817 0.3796 0.3796 ( 1636 PWs) bands (ev): -88.5849 -51.8593 -51.8137 -51.7956 -10.8682 -9.9754 1.3806 2.4059 2.6902 3.7300 4.4883 5.9629 6.4570 6.6410 6.9551 9.2811 10.0374 18.8467 20.5442 k =-1.1084 0.5529 0.1376 ( 1634 PWs) bands (ev): -88.5829 -51.8688 -51.8287 -51.7926 -10.3834 -10.0548 1.2884 2.0984 3.1022 3.7845 4.1003 5.5170 6.1564 6.4593 7.1069 9.4398 9.7094 20.1363 21.2862 k =-0.9351 0.7261-0.1045 ( 1630 PWs) bands (ev): -88.5819 -51.8549 -51.8549 -51.7911 -10.1130 -10.1130 1.8226 1.9420 2.5201 4.0838 4.1734 4.7400 5.7897 6.9931 7.0046 9.3690 9.4874 21.8402 22.3815 k =-0.9351 0.3108 0.3108 ( 1630 PWs) bands (ev): -88.5829 -51.8791 -51.8184 -51.7926 -10.2397 -10.1969 0.7983 2.7222 2.7716 3.8610 4.7256 5.5813 6.0209 6.1380 6.7326 9.5732 10.1040 19.7002 20.4342 k = 0.2090 0.2090 0.2090 ( 1639 PWs) bands (ev): -88.5909 -51.8047 -51.7995 -51.7995 -12.0388 -9.8431 2.0466 2.0466 2.0506 5.5909 5.6466 5.6466 6.3320 6.3320 7.5142 10.2395 10.2395 16.5833 18.3136 k =-0.6574-0.6574 1.4192 ( 1648 PWs) bands (ev): -88.5889 -51.8195 -51.8042 -51.8017 -11.6743 -9.8922 1.7242 2.2839 2.5453 4.3805 4.9190 5.9842 6.3745 6.8279 7.6149 9.4459 10.0823 17.8723 19.0698 k =-0.4841-0.4841 1.1772 ( 1643 PWs) bands (ev): -88.5849 -51.8593 -51.8137 -51.7956 -10.8622 -9.9835 1.3570 2.4774 2.6906 3.7296 4.4845 5.8810 6.4732 6.6508 7.0765 9.0689 10.0243 19.3305 20.3768 k =-1.5237 0.5529 0.5529 ( 1647 PWs) bands (ev): -88.5889 -51.8195 -51.8042 -51.8017 -11.6624 -9.9098 1.7487 2.2814 2.5687 4.3533 4.9299 5.9606 6.3476 6.8192 7.5957 9.5152 10.0815 18.0407 18.8725 k =-1.3505 0.7261 0.3108 ( 1636 PWs) bands (ev): -88.5859 -51.8455 -51.8152 -51.7971 -11.0845 -9.9538 1.6238 2.3683 2.8524 3.7928 3.9911 6.2466 6.2929 7.1087 7.1767 9.1742 9.7453 19.1132 20.2094 k =-0.3135-0.3135-0.3135 ( 1636 PWs) bands (ev): -88.5909 -51.8047 -51.7995 -51.7995 -12.0044 -9.9006 2.0505 2.0505 2.2888 5.2543 5.6475 5.6475 6.3186 6.3186 7.5413 10.2467 10.2467 17.5246 17.6459 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1659 PWs) bands (ev): -87.5638 -50.8759 -50.8759 -50.6937 -11.9810 -9.5082 1.9012 2.3924 2.3924 6.4951 6.4951 6.5057 6.5057 6.8985 8.2470 10.7081 10.7081 15.5260 18.7981 k = 0.1733 0.1733-0.2420 ( 1655 PWs) bands (ev): -87.5617 -50.8970 -50.8809 -50.6905 -11.6216 -9.5635 2.1866 2.4034 2.6114 4.7150 5.4205 6.7762 7.3536 7.3988 8.2444 10.0389 10.5233 16.7216 20.0179 k = 0.3465 0.3465-0.4841 ( 1643 PWs) bands (ev): -87.5575 -50.9388 -50.8907 -50.6840 -10.7787 -9.7209 1.8737 2.8852 2.9994 3.6027 4.8564 6.1396 7.3337 7.3970 7.9076 9.7498 10.4503 19.0235 21.6797 k =-0.5198-0.5198 0.7261 ( 1632 PWs) bands (ev): -87.5554 -50.9597 -50.8957 -50.6807 -10.0762 -10.0276 1.2110 3.0970 3.1089 3.9444 4.9207 5.6320 7.0406 7.0682 7.5899 10.0031 10.5367 20.5389 21.5384 k = 0.3465-0.0688-0.0688 ( 1652 PWs) bands (ev): -87.5617 -50.8970 -50.8809 -50.6905 -11.6113 -9.5796 2.1999 2.4388 2.6086 4.6736 5.4329 6.8089 7.2669 7.3896 8.2399 10.1121 10.5214 16.7524 19.9855 k = 0.5198 0.1045-0.3108 ( 1640 PWs) bands (ev): -87.5586 -50.9244 -50.8923 -50.6856 -11.0029 -9.6831 2.1340 2.6446 3.1172 3.8151 4.4159 6.5720 7.1547 7.8614 7.9839 9.8912 10.1291 18.4883 21.4273 k =-0.3465-0.7619 0.8994 ( 1632 PWs) bands (ev): -87.5554 -50.9489 -50.9065 -50.6807 -10.2462 -9.8553 1.7214 2.3546 3.4064 4.1678 4.2751 5.5574 7.1697 7.3121 7.9050 9.9240 10.1712 20.5986 22.2098 k =-0.1733-0.5886 0.6574 ( 1634 PWs) bands (ev): -87.5554 -50.9489 -50.9065 -50.6807 -10.2669 -9.8345 1.7320 2.4090 3.4960 4.0076 4.2771 5.4922 7.1707 7.3293 7.9132 9.9382 10.2051 20.4318 22.2731 k = 0.0000-0.4153 0.4153 ( 1659 PWs) bands (ev): -87.5586 -50.9244 -50.8923 -50.6856 -11.0266 -9.6533 2.2569 2.6320 3.0164 3.7360 4.4247 6.5778 7.1635 7.9218 7.9505 9.9917 10.0512 18.3340 21.7020 k = 0.6931-0.1376-0.1376 ( 1643 PWs) bands (ev): -87.5575 -50.9388 -50.8908 -50.6840 -10.7495 -9.7515 1.7686 2.6697 3.0171 3.9391 4.8314 6.2768 7.2440 7.3756 7.7917 10.0021 10.4983 18.6055 21.2178 k =-0.1733-1.0039 1.0727 ( 1627 PWs) bands (ev): -87.5554 -50.9489 -50.9065 -50.6807 -10.2398 -9.8561 1.5395 2.3923 3.4225 3.9763 4.5114 5.7541 7.1529 7.2871 7.8271 10.0861 10.2011 20.0416 21.6202 k = 0.0000-0.8306 0.8306 ( 1644 PWs) bands (ev): -87.5544 -50.9342 -50.9342 -50.6791 -9.9403 -9.9402 2.0731 2.2098 2.6597 4.4709 4.6000 4.9281 6.8807 7.7649 7.7772 9.9194 10.0372 21.9037 22.4183 k =-1.0396 0.2063 0.2063 ( 1632 PWs) bands (ev): -87.5554 -50.9597 -50.8957 -50.6807 -10.0685 -10.0228 0.9747 2.8177 3.1531 4.4495 4.8193 5.9199 6.9550 7.0417 7.5313 10.2240 10.6215 19.5400 20.4203 k = 0.1045 0.1045 0.1045 ( 1663 PWs) bands (ev): -87.5638 -50.8759 -50.8759 -50.6937 -11.9506 -9.5626 2.0806 2.3968 2.3968 6.4787 6.4787 6.5095 6.5095 6.5520 8.3249 10.7151 10.7151 15.8737 18.7554 k = 0.2778 0.2778-0.1376 ( 1657 PWs) bands (ev): -87.5617 -50.8970 -50.8809 -50.6905 -11.5777 -9.6322 2.0726 2.6243 2.7100 4.7379 5.3949 6.5706 7.1942 7.3917 8.3690 9.9578 10.5463 17.2200 19.8243 k =-0.5886-0.5886 1.0727 ( 1645 PWs) bands (ev): -87.5575 -50.9388 -50.8908 -50.6840 -10.7384 -9.7672 1.7289 2.8162 3.0202 3.9306 4.8218 6.1516 7.2920 7.3931 7.9466 9.5962 10.4747 19.3987 21.0706 k =-0.4153-0.4153 0.8306 ( 1637 PWs) bands (ev): -87.5554 -50.9597 -50.8957 -50.6807 -10.0743 -10.0263 1.1477 3.0144 3.1105 4.0960 4.8957 5.6973 7.0409 7.0478 7.5750 10.0551 10.5580 20.3153 20.9807 k =-0.2420-0.2420 0.5886 ( 1649 PWs) bands (ev): -87.5575 -50.9388 -50.8908 -50.6840 -10.7838 -9.7135 1.8949 2.8028 2.9980 3.6125 4.8612 6.2053 7.3092 7.3881 7.8335 9.9489 10.4622 18.6728 21.7070 k = 0.4510 0.0357 0.0357 ( 1661 PWs) bands (ev): -87.5617 -50.8970 -50.8809 -50.6905 -11.5556 -9.6659 2.1095 2.6185 2.7750 4.6621 5.4196 6.5730 7.0899 7.3734 8.3418 10.1030 10.5425 17.3231 19.6977 k =-0.4153-0.8306 1.2460 ( 1650 PWs) bands (ev): -87.5586 -50.9244 -50.8923 -50.6856 -10.9521 -9.7463 1.9694 2.6639 3.1803 4.0639 4.3917 6.5387 7.1325 7.7788 8.0147 9.7658 10.2140 18.9006 20.8325 k =-0.2420-0.6574 1.0039 ( 1631 PWs) bands (ev): -87.5554 -50.9489 -50.9065 -50.6807 -10.2196 -9.8792 1.6116 2.3282 3.3662 4.0878 4.4986 5.7191 7.1581 7.2834 7.8573 9.9356 10.2063 20.5399 21.5916 k =-0.0688-0.4841 0.7619 ( 1636 PWs) bands (ev): -87.5554 -50.9489 -50.9065 -50.6807 -10.2639 -9.8347 1.6374 2.4276 3.5106 3.9185 4.3840 5.5891 7.1643 7.3173 7.8743 10.0101 10.2293 20.1616 21.9536 k =-1.2817 0.3796 0.3796 ( 1636 PWs) bands (ev): -87.5575 -50.9388 -50.8907 -50.6840 -10.7063 -9.8007 1.6421 2.6389 3.0385 4.2284 4.7962 6.2756 7.1956 7.3721 7.8158 9.8617 10.5223 18.9532 20.7409 k =-1.1084 0.5529 0.1376 ( 1634 PWs) bands (ev): -87.5554 -50.9489 -50.9065 -50.6807 -10.2161 -9.8798 1.5254 2.3453 3.3733 4.0249 4.5834 5.8197 7.1462 7.2710 7.8181 10.0086 10.2292 20.2288 21.4247 k =-0.9351 0.7261-0.1045 ( 1630 PWs) bands (ev): -87.5544 -50.9342 -50.9342 -50.6791 -9.9402 -9.9402 2.0764 2.2047 2.6620 4.4611 4.6117 4.9256 6.8807 7.7659 7.7762 9.9202 10.0364 21.8980 22.4816 k =-0.9351 0.3108 0.3108 ( 1630 PWs) bands (ev): -87.5554 -50.9597 -50.8957 -50.6807 -10.0705 -10.0240 1.0299 2.8748 3.1385 4.3425 4.8451 5.8395 6.9927 7.0415 7.5456 10.1655 10.6004 19.7945 20.5614 k = 0.2090 0.2090 0.2090 ( 1639 PWs) bands (ev): -87.5638 -50.8759 -50.8759 -50.6937 -11.8860 -9.6744 2.4055 2.4055 2.5058 5.8759 6.4535 6.4535 6.5094 6.5094 8.4103 10.7290 10.7290 16.7477 18.4886 k =-0.6574-0.6574 1.4192 ( 1648 PWs) bands (ev): -87.5617 -50.8970 -50.8809 -50.6905 -11.5191 -9.7212 2.0464 2.6345 3.0013 4.7479 5.3813 6.2656 7.0683 7.3759 8.4445 9.9598 10.5672 18.0377 19.2485 k =-0.4841-0.4841 1.1772 ( 1643 PWs) bands (ev): -87.5575 -50.9388 -50.8908 -50.6840 -10.7001 -9.8092 1.6234 2.7079 3.0400 4.2251 4.7913 6.2172 7.2184 7.3807 7.8944 9.6570 10.5106 19.4562 20.5441 k =-1.5237 0.5529 0.5529 ( 1647 PWs) bands (ev): -87.5617 -50.8970 -50.8809 -50.6905 -11.5071 -9.7389 2.0655 2.6316 3.0355 4.7175 5.3936 6.2355 7.0420 7.3668 8.4265 10.0318 10.5653 18.2000 19.0626 k =-1.3505 0.7261 0.3108 ( 1636 PWs) bands (ev): -87.5586 -50.9244 -50.8923 -50.6856 -10.9247 -9.7799 1.9068 2.6724 3.1799 4.2271 4.3680 6.5062 7.1200 7.7412 8.0280 9.7119 10.2503 19.2436 20.4009 k =-0.3135-0.3135-0.3135 ( 1636 PWs) bands (ev): -87.5638 -50.8759 -50.8759 -50.6937 -11.8515 -9.7322 2.4099 2.4099 2.7756 5.5034 6.4417 6.4417 6.5085 6.5085 8.4356 10.7359 10.7359 17.6962 17.8370 the Fermi energy is 7.7714 ev ! total energy = -363.01176727 Ry estimated scf accuracy < 4.1E-09 Ry smearing contrib. (-TS) = -0.00047562 Ry internal energy E=F+TS = -363.01129165 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -295.63254419 Ry hartree contribution = 160.49495663 Ry xc contribution = -46.98105808 Ry ewald contribution = -180.87072117 Ry DFT-D3 Dispersion = -0.02192484 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00128593 -0.00128593 -0.00128593 atom 3 type 2 force = 0.00128593 0.00128593 0.00128593 Total force = 0.003150 Total SCF correction = 0.000029 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.81 0.00001229 -0.00002786 -0.00002786 1.81 -4.10 -4.10 -0.00002786 0.00001229 -0.00002786 -4.10 1.81 -4.10 -0.00002786 -0.00002786 0.00001229 -4.10 -4.10 1.81 Volume is kept fixed: isostatic pressure set to zero Energy error = 1.9E-04 Ry Gradient error = 1.3E-03 Ry/Bohr Cell gradient error = 4.1E+00 kbar number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -363.0115790327 Ry enthalpy new = -363.0117672707 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0059880650 bohr new conv_thr = 0.0000000129 Ry new unit-cell volume = 208.99387 a.u.^3 ( 30.96970 Ang^3 ) density = 4.87557 g/cm^3 CELL_PARAMETERS (angstrom) 1.295230505 3.280652874 3.280652874 3.280652874 1.295230505 3.280652874 3.280652874 3.280652874 1.295230505 ATOMIC_POSITIONS (crystal) Co -0.0000000000 -0.0000000000 0.0000000000 O 0.7356610510 0.7356610510 0.7356610510 O 0.2643389190 0.2643389190 0.2643389190 Writing config-only to output data dir tmp/CoO2.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000018 Generating pointlists ... total cpu time spent up to now is 302.3 secs Self-consistent Calculation iteration # 1 ecut= 60.00 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 = 3.58E-08, avg # of iterations = 2.0 total cpu time spent up to now is 323.4 secs total energy = -363.01179605 Ry estimated scf accuracy < 0.00001112 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 2.7 total cpu time spent up to now is 333.1 secs total energy = -363.01177984 Ry estimated scf accuracy < 0.00022104 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 2.5 total cpu time spent up to now is 342.7 secs total energy = -363.01180213 Ry estimated scf accuracy < 0.00000206 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.10E-09, avg # of iterations = 1.1 total cpu time spent up to now is 350.0 secs total energy = -363.01180237 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.74E-11, avg # of iterations = 2.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.154) charge= 13.8473 magn= 0.7347 atom 2 (R=0.154) charge= 5.0333 magn= 0.0915 atom 3 (R=0.154) charge= 5.0333 magn= 0.0915 total cpu time spent up to now is 359.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1659 PWs) bands (ev): -88.5848 -51.7961 -51.7948 -51.7948 -12.1222 -9.6565 1.5100 2.0354 2.0354 5.6509 5.6509 6.3718 6.3718 6.6197 7.3034 10.2180 10.2180 15.3847 18.6369 k = 0.1732 0.1732-0.2415 ( 1655 PWs) bands (ev): -88.5828 -51.8144 -51.7994 -51.7931 -11.7666 -9.7165 1.8333 2.0388 2.2639 4.3748 4.9513 6.2785 6.8630 6.8839 7.3621 9.5151 10.0370 16.5834 19.8453 k = 0.3463 0.3463-0.4831 ( 1643 PWs) bands (ev): -88.5789 -51.8536 -51.8087 -51.7872 -10.9332 -9.8822 1.6030 2.6587 2.6715 3.1989 4.5401 5.8048 6.5431 6.6761 7.0830 9.1554 9.9606 18.8948 21.5236 k =-0.5195-0.5195 0.7246 ( 1632 PWs) bands (ev): -88.5770 -51.8731 -51.8133 -51.7842 -10.2409 -10.1884 0.9877 2.7431 2.9926 3.5043 4.7960 5.3781 6.0669 6.1376 6.8064 9.3822 10.0358 20.4578 21.2975 k = 0.3463-0.0684-0.0684 ( 1652 PWs) bands (ev): -88.5828 -51.8144 -51.7994 -51.7931 -11.7561 -9.7329 1.8718 2.0447 2.2614 4.3390 4.9625 6.3025 6.8021 6.8539 7.3614 9.5871 10.0363 16.6155 19.8059 k = 0.5195 0.1048-0.3099 ( 1640 PWs) bands (ev): -88.5799 -51.8401 -51.8102 -51.7887 -11.1543 -9.8429 1.8497 2.3455 2.7377 3.5278 4.0463 6.2644 6.3567 7.0118 7.3203 9.3530 9.6189 18.3569 21.2354 k =-0.3463-0.7611 0.8978 ( 1632 PWs) bands (ev): -88.5770 -51.8630 -51.8235 -51.7842 -10.4069 -10.0200 1.4885 2.1093 3.1550 3.8467 3.9392 5.2690 6.1654 6.4863 7.1989 9.3436 9.6470 20.4836 22.0829 k =-0.1732-0.5879 0.6563 ( 1634 PWs) bands (ev): -88.5770 -51.8630 -51.8235 -51.7842 -10.4279 -9.9990 1.5008 2.1592 3.2611 3.6383 3.9850 5.1996 6.1679 6.4985 7.2005 9.3693 9.6716 20.3220 22.0605 k = 0.0000-0.4147 0.4147 ( 1659 PWs) bands (ev): -88.5799 -51.8401 -51.8102 -51.7887 -11.1784 -9.8127 1.9717 2.3311 2.6208 3.4809 4.0548 6.2835 6.3495 6.9941 7.3516 9.4473 9.5456 18.2061 21.5258 k = 0.6927-0.1367-0.1367 ( 1643 PWs) bands (ev): -88.5789 -51.8536 -51.8087 -51.7872 -10.9036 -9.9133 1.5147 2.4390 2.6766 3.5064 4.5188 5.9792 6.4928 6.6468 6.9073 9.4191 10.0133 18.5002 20.9870 k =-0.1732-1.0026 1.0710 ( 1627 PWs) bands (ev): -88.5770 -51.8630 -51.8235 -51.7842 -10.4004 -10.0209 1.3140 2.1539 3.1630 3.7277 4.0674 5.4648 6.1602 6.4800 7.1083 9.5155 9.6792 19.9443 21.4481 k = 0.0000-0.8294 0.8294 ( 1644 PWs) bands (ev): -88.5760 -51.8493 -51.8493 -51.7828 -10.1056 -10.1055 1.8315 1.9599 2.5230 4.1065 4.1759 4.7578 5.7920 6.9904 7.0086 9.3636 9.4863 21.8212 22.2939 k =-1.0390 0.2051 0.2051 ( 1632 PWs) bands (ev): -88.5770 -51.8731 -51.8133 -51.7842 -10.2302 -10.1866 0.7578 2.6768 2.7953 3.9749 4.6927 5.6931 5.9988 6.1383 6.7038 9.6284 10.1271 19.4493 20.2809 k = 0.1048 0.1048 0.1048 ( 1663 PWs) bands (ev): -88.5848 -51.7961 -51.7948 -51.7948 -12.0913 -9.7117 1.6795 2.0394 2.0394 5.6515 5.6515 6.2485 6.3582 6.3582 7.4221 10.2255 10.2255 15.7244 18.5878 k = 0.2780 0.2780-0.1367 ( 1657 PWs) bands (ev): -88.5828 -51.8144 -51.7994 -51.7931 -11.7220 -9.7862 1.7418 2.2758 2.3098 4.3922 4.9323 6.1794 6.5891 6.8490 7.5393 9.4401 10.0607 17.0668 19.6446 k =-0.5879-0.5879 1.0710 ( 1645 PWs) bands (ev): -88.5789 -51.8536 -51.8087 -51.7872 -10.8923 -9.9291 1.4624 2.6005 2.6776 3.4989 4.5105 5.8082 6.5238 6.6674 7.1482 8.9963 9.9862 19.2529 20.9295 k =-0.4147-0.4147 0.8294 ( 1637 PWs) bands (ev): -88.5770 -51.8731 -51.8133 -51.7842 -10.2383 -10.1878 0.9263 2.7557 2.8793 3.6609 4.7704 5.4449 6.0575 6.1378 6.7846 9.4410 10.0588 20.2266 20.8218 k =-0.2415-0.2415 0.5879 ( 1649 PWs) bands (ev): -88.5789 -51.8536 -51.8087 -51.7872 -10.9384 -9.8747 1.6324 2.5733 2.6582 3.2149 4.5443 5.8905 6.5296 6.6656 6.9673 9.3617 9.9743 18.5611 21.4770 k = 0.4511 0.0364 0.0364 ( 1661 PWs) bands (ev): -88.5828 -51.8144 -51.7994 -51.7931 -11.6995 -9.8204 1.7943 2.2708 2.3500 4.3258 4.9548 6.2139 6.4604 6.8308 7.5071 9.5823 10.0592 17.1737 19.5035 k =-0.4147-0.8294 1.2441 ( 1650 PWs) bands (ev): -88.5799 -51.8401 -51.8102 -51.7887 -11.1027 -9.9069 1.6912 2.3668 2.8416 3.6942 4.0223 6.2509 6.3309 7.0610 7.2426 9.2247 9.7097 18.7629 20.6374 k =-0.2415-0.6563 1.0026 ( 1631 PWs) bands (ev): -88.5770 -51.8630 -51.8235 -51.7842 -10.3798 -10.0443 1.3813 2.0903 3.1046 3.8408 4.0655 5.4350 6.1589 6.4665 7.1549 9.3524 9.6881 20.4290 21.4714 k =-0.0684-0.4831 0.7611 ( 1636 PWs) bands (ev): -88.5770 -51.8630 -51.8235 -51.7842 -10.4248 -9.9992 1.4099 2.1819 3.2709 3.6022 4.0200 5.2983 6.1661 6.4962 7.1555 9.4488 9.6942 20.0595 21.7552 k =-1.2806 0.3783 0.3783 ( 1636 PWs) bands (ev): -88.5789 -51.8536 -51.8087 -51.7872 -10.8596 -9.9632 1.3894 2.4151 2.6961 3.7547 4.4886 5.9753 6.4691 6.6387 6.9541 9.2764 10.0383 18.8421 20.5363 k =-1.1074 0.5515 0.1367 ( 1634 PWs) bands (ev): -88.5770 -51.8630 -51.8235 -51.7842 -10.3763 -10.0451 1.2988 2.1105 3.1082 3.7898 4.1216 5.5339 6.1548 6.4618 7.1095 9.4314 9.7113 20.1295 21.2816 k =-0.9342 0.7246-0.1048 ( 1630 PWs) bands (ev): -88.5760 -51.8493 -51.8493 -51.7828 -10.1056 -10.1056 1.8342 1.9560 2.5248 4.0953 4.1874 4.7571 5.7920 6.9939 7.0052 9.3649 9.4851 21.8142 22.3633 k =-0.9342 0.3099 0.3099 ( 1630 PWs) bands (ev): -88.5770 -51.8731 -51.8133 -51.7842 -10.2330 -10.1869 0.8116 2.7334 2.7818 3.8840 4.7188 5.5976 6.0276 6.1381 6.7338 9.5641 10.1044 19.7014 20.4215 k = 0.2096 0.2096 0.2096 ( 1639 PWs) bands (ev): -88.5848 -51.7961 -51.7948 -51.7948 -12.0256 -9.8253 2.0476 2.0476 2.0740 5.5999 5.6530 5.6530 6.3308 6.3308 7.5222 10.2403 10.2403 16.5800 18.3059 k =-0.6563-0.6563 1.4173 ( 1648 PWs) bands (ev): -88.5828 -51.8144 -51.7994 -51.7931 -11.6623 -9.8765 1.7294 2.2854 2.5668 4.3904 4.9243 5.9867 6.3826 6.8264 7.6194 9.4479 10.0833 17.8661 19.0637 k =-0.4831-0.4831 1.1758 ( 1643 PWs) bands (ev): -88.5789 -51.8536 -51.8087 -51.7872 -10.8533 -9.9718 1.3656 2.4888 2.6967 3.7537 4.4845 5.8904 6.4867 6.6488 7.0765 9.0623 10.0249 19.3226 20.3784 k =-1.5221 0.5515 0.5515 ( 1647 PWs) bands (ev): -88.5828 -51.8144 -51.7994 -51.7931 -11.6501 -9.8945 1.7536 2.2828 2.5912 4.3622 4.9356 5.9659 6.3531 6.8173 7.5998 9.5178 10.0825 18.0350 18.8671 k =-1.3489 0.7246 0.3099 ( 1636 PWs) bands (ev): -88.5799 -51.8401 -51.8102 -51.7887 -11.0748 -9.9410 1.6315 2.3766 2.8570 3.8130 4.0006 6.2577 6.2959 7.1106 7.1771 9.1695 9.7489 19.1057 20.2062 k =-0.3144-0.3144-0.3144 ( 1636 PWs) bands (ev): -88.5848 -51.7961 -51.7948 -51.7948 -11.9905 -9.8840 2.0517 2.0517 2.3165 5.2592 5.6539 5.6539 6.3170 6.3170 7.5484 10.2477 10.2477 17.5179 17.6460 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1659 PWs) bands (ev): -87.5573 -50.8714 -50.8714 -50.6836 -11.9702 -9.4875 1.9173 2.3918 2.3918 6.4939 6.4939 6.5131 6.5131 6.9160 8.2583 10.7087 10.7087 15.5194 18.7839 k = 0.1732 0.1732-0.2415 ( 1655 PWs) bands (ev): -87.5552 -50.8921 -50.8762 -50.6804 -11.6122 -9.5451 2.1949 2.4155 2.6112 4.7230 5.4252 6.7802 7.3689 7.3991 8.2519 10.0397 10.5236 16.7141 19.9975 k = 0.3463 0.3463-0.4831 ( 1643 PWs) bands (ev): -87.5511 -50.9333 -50.8860 -50.6740 -10.7720 -9.7079 1.8864 2.8997 3.0037 3.6171 4.8565 6.1488 7.3488 7.3961 7.9071 9.7442 10.4499 19.0148 21.6660 k =-0.5195-0.5195 0.7246 ( 1632 PWs) bands (ev): -87.5491 -50.9538 -50.8908 -50.6708 -10.0661 -10.0225 1.2282 3.1059 3.1258 3.9596 4.9147 5.6429 7.0404 7.0778 7.5906 9.9932 10.5359 20.5308 21.5160 k = 0.3463-0.0684-0.0684 ( 1652 PWs) bands (ev): -87.5552 -50.8921 -50.8762 -50.6804 -11.6017 -9.5615 2.2059 2.4538 2.6083 4.6803 5.4380 6.8158 7.2798 7.3896 8.2470 10.1137 10.5216 16.7451 19.9659 k = 0.5195 0.1048-0.3099 ( 1640 PWs) bands (ev): -87.5522 -50.9190 -50.8875 -50.6756 -10.9954 -9.6688 2.1442 2.6519 3.1248 3.8252 4.4253 6.5826 7.1588 7.8659 7.9866 9.8876 10.1307 18.4801 21.4087 k =-0.3463-0.7611 0.8978 ( 1632 PWs) bands (ev): -87.5491 -50.9432 -50.9015 -50.6708 -10.2399 -9.8460 1.7359 2.3668 3.4109 4.1762 4.2905 5.5693 7.1686 7.3169 7.9082 9.9176 10.1700 20.5835 22.2132 k =-0.1732-0.5879 0.6563 ( 1634 PWs) bands (ev): -87.5491 -50.9432 -50.9015 -50.6708 -10.2611 -9.8246 1.7469 2.4219 3.5010 4.0187 4.2878 5.5032 7.1692 7.3355 7.9161 9.9342 10.2019 20.4200 22.2478 k = 0.0000-0.4147 0.4147 ( 1659 PWs) bands (ev): -87.5522 -50.9191 -50.8875 -50.6756 -11.0195 -9.6384 2.2695 2.6389 3.0249 3.7426 4.4342 6.5877 7.1676 7.9252 7.9556 9.9883 10.0525 18.3255 21.6728 k = 0.6927-0.1367-0.1367 ( 1643 PWs) bands (ev): -87.5511 -50.9333 -50.8860 -50.6740 -10.7424 -9.7388 1.7787 2.6787 3.0217 3.9603 4.8312 6.2916 7.2557 7.3742 7.7909 9.9984 10.4988 18.5994 21.2025 k =-0.1732-1.0026 1.0710 ( 1627 PWs) bands (ev): -87.5491 -50.9432 -50.9015 -50.6708 -10.2338 -9.8462 1.5498 2.4046 3.4272 3.9820 4.5312 5.7706 7.1518 7.2910 7.8295 10.0805 10.2006 20.0347 21.6098 k = 0.0000-0.8294 0.8294 ( 1644 PWs) bands (ev): -87.5481 -50.9287 -50.9287 -50.6692 -9.9334 -9.9333 2.0841 2.2240 2.6630 4.4822 4.6144 4.9458 6.8828 7.7661 7.7782 9.9154 10.0349 21.8773 22.4005 k =-1.0390 0.2051 0.2051 ( 1632 PWs) bands (ev): -87.5491 -50.9538 -50.8908 -50.6708 -10.0642 -10.0115 0.9863 2.8277 3.1637 4.4742 4.8108 5.9390 6.9640 7.0415 7.5298 10.2154 10.6223 19.5412 20.4096 k = 0.1048 0.1048 0.1048 ( 1663 PWs) bands (ev): -87.5573 -50.8714 -50.8714 -50.6836 -11.9392 -9.5430 2.0988 2.3963 2.3963 6.4776 6.4776 6.5164 6.5164 6.5674 8.3350 10.7159 10.7159 15.8687 18.7433 k = 0.2780 0.2780-0.1367 ( 1657 PWs) bands (ev): -87.5552 -50.8921 -50.8762 -50.6804 -11.5674 -9.6152 2.0783 2.6246 2.7271 4.7467 5.3987 6.5746 7.2067 7.3921 8.3751 9.9587 10.5470 17.2138 19.8102 k =-0.5879-0.5879 1.0710 ( 1645 PWs) bands (ev): -87.5511 -50.9333 -50.8860 -50.6740 -10.7308 -9.7552 1.7388 2.8300 3.0251 3.9503 4.8208 6.1611 7.3074 7.3922 7.9453 9.5894 10.4747 19.3884 21.0744 k =-0.4147-0.4147 0.8294 ( 1637 PWs) bands (ev): -87.5491 -50.9538 -50.8908 -50.6708 -10.0658 -10.0196 1.1633 3.0288 3.1198 4.1145 4.8891 5.7101 7.0407 7.0576 7.5751 10.0454 10.5576 20.3132 20.9676 k =-0.2415-0.2415 0.5879 ( 1649 PWs) bands (ev): -87.5511 -50.9333 -50.8860 -50.6740 -10.7773 -9.7002 1.9078 2.8142 3.0020 3.6284 4.8617 6.2172 7.3225 7.3869 7.8334 9.9448 10.4620 18.6653 21.6804 k = 0.4511 0.0364 0.0364 ( 1661 PWs) bands (ev): -87.5552 -50.8921 -50.8762 -50.6804 -11.5449 -9.6495 2.1140 2.6185 2.7946 4.6685 5.4243 6.5830 7.0972 7.3731 8.3470 10.1054 10.5432 17.3177 19.6850 k =-0.4147-0.8294 1.2441 ( 1650 PWs) bands (ev): -87.5522 -50.9191 -50.8875 -50.6756 -10.9435 -9.7332 1.9771 2.6720 3.1836 4.0822 4.4010 6.5501 7.1363 7.7823 8.0155 9.7614 10.2170 18.8934 20.8259 k =-0.2415-0.6563 1.0026 ( 1631 PWs) bands (ev): -87.5491 -50.9432 -50.9015 -50.6708 -10.2128 -9.8702 1.6232 2.3400 3.3709 4.0941 4.5185 5.7342 7.1574 7.2863 7.8604 9.9270 10.2075 20.5280 21.5957 k =-0.0684-0.4831 0.7611 ( 1636 PWs) bands (ev): -87.5491 -50.9432 -50.9015 -50.6708 -10.2583 -9.8246 1.6501 2.4405 3.5159 3.9260 4.3992 5.6023 7.1628 7.3232 7.8769 10.0071 10.2258 20.1529 21.9358 k =-1.2806 0.3783 0.3783 ( 1636 PWs) bands (ev): -87.5511 -50.9333 -50.8860 -50.6740 -10.6982 -9.7891 1.6500 2.6482 3.0437 4.2539 4.7948 6.2904 7.2072 7.3708 7.8138 9.8571 10.5233 18.9492 20.7338 k =-1.1074 0.5515 0.1367 ( 1634 PWs) bands (ev): -87.5491 -50.9432 -50.9015 -50.6708 -10.2095 -9.8706 1.5352 2.3571 3.3781 4.0303 4.6051 5.8374 7.1455 7.2734 7.8208 10.0002 10.2311 20.2225 21.4202 k =-0.9342 0.7246-0.1048 ( 1630 PWs) bands (ev): -87.5481 -50.9287 -50.9287 -50.6692 -9.9334 -9.9333 2.0876 2.2184 2.6655 4.4721 4.6265 4.9432 6.8829 7.7671 7.7772 9.9162 10.0341 21.8716 22.4642 k =-0.9342 0.3099 0.3099 ( 1630 PWs) bands (ev): -87.5491 -50.9538 -50.8908 -50.6708 -10.0648 -10.0141 1.0427 2.8861 3.1487 4.3655 4.8372 5.8563 7.0023 7.0413 7.5446 10.1564 10.6008 19.7961 20.5493 k = 0.2096 0.2096 0.2096 ( 1639 PWs) bands (ev): -87.5573 -50.8714 -50.8714 -50.6836 -11.8732 -9.6570 2.4054 2.4054 2.5298 5.8858 6.4512 6.4512 6.5167 6.5167 8.4181 10.7301 10.7301 16.7453 18.4817 k =-0.6563-0.6563 1.4173 ( 1648 PWs) bands (ev): -87.5552 -50.8921 -50.8762 -50.6804 -11.5075 -9.7060 2.0506 2.6350 3.0232 4.7575 5.3847 6.2699 7.0762 7.3759 8.4489 9.9617 10.5683 18.0322 19.2431 k =-0.4831-0.4831 1.1758 ( 1643 PWs) bands (ev): -87.5511 -50.9333 -50.8860 -50.6740 -10.6917 -9.7979 1.6312 2.7193 3.0455 4.2500 4.7896 6.2292 7.2320 7.3796 7.8922 9.6508 10.5113 19.4492 20.5461 k =-1.5221 0.5515 0.5515 ( 1647 PWs) bands (ev): -87.5552 -50.8921 -50.8762 -50.6804 -11.4953 -9.7241 2.0695 2.6320 3.0582 4.7263 5.3975 6.2415 7.0482 7.3665 8.4305 10.0344 10.5664 18.1951 19.0578 k =-1.3489 0.7246 0.3099 ( 1636 PWs) bands (ev): -87.5522 -50.9190 -50.8875 -50.6756 -10.9155 -9.7675 1.9136 2.6809 3.1815 4.2498 4.3768 6.5177 7.1235 7.7439 8.0281 9.7073 10.2540 19.2369 20.3982 k =-0.3144-0.3144-0.3144 ( 1636 PWs) bands (ev): -87.5573 -50.8714 -50.8714 -50.6836 -11.8379 -9.7160 2.4099 2.4099 2.8044 5.5087 6.4389 6.4389 6.5160 6.5160 8.4423 10.7371 10.7371 17.6906 17.8379 the Fermi energy is 7.7731 ev ! total energy = -363.01180238 Ry estimated scf accuracy < 4.8E-09 Ry smearing contrib. (-TS) = -0.00047499 Ry internal energy E=F+TS = -363.01132739 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -294.69344222 Ry hartree contribution = 160.03243971 Ry xc contribution = -46.97843003 Ry ewald contribution = -181.34994409 Ry DFT-D3 Dispersion = -0.02195077 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00118589 -0.00118589 -0.00118589 atom 3 type 2 force = 0.00118589 0.00118589 0.00118589 Total force = 0.002905 Total SCF correction = 0.000040 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.61 -0.00000415 -0.00001316 -0.00001316 -0.61 -1.94 -1.94 -0.00001316 -0.00000415 -0.00001316 -1.94 -0.61 -1.94 -0.00001316 -0.00001316 -0.00000415 -1.94 -1.94 -0.61 Volume is kept fixed: isostatic pressure set to zero Energy error = 3.5E-05 Ry Gradient error = 1.2E-03 Ry/Bohr Cell gradient error = 1.9E+00 kbar number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -363.0117672707 Ry enthalpy new = -363.0118023817 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0045887030 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 208.99387 a.u.^3 ( 30.96970 Ang^3 ) density = 4.87557 g/cm^3 CELL_PARAMETERS (angstrom) 1.287868915 3.275521865 3.275521865 3.275521865 1.287868915 3.275521865 3.275521865 3.275521865 1.287868915 ATOMIC_POSITIONS (crystal) Co -0.0000000000 -0.0000000000 0.0000000000 O 0.7355484839 0.7355484839 0.7355484839 O 0.2644514861 0.2644514861 0.2644514861 Writing config-only to output data dir tmp/CoO2.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000018 Generating pointlists ... total cpu time spent up to now is 367.3 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.00E-08, avg # of iterations = 1.9 total cpu time spent up to now is 390.4 secs total energy = -363.01181164 Ry estimated scf accuracy < 0.00001169 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 2.9 total cpu time spent up to now is 401.9 secs total energy = -363.01178941 Ry estimated scf accuracy < 0.00034069 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 2.7 total cpu time spent up to now is 413.0 secs total energy = -363.01181959 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 423.5 secs total energy = -363.01181965 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.84E-11, avg # of iterations = 2.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.154) charge= 13.8473 magn= 0.7343 atom 2 (R=0.154) charge= 5.0338 magn= 0.0917 atom 3 (R=0.154) charge= 5.0338 magn= 0.0917 total cpu time spent up to now is 433.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1659 PWs) bands (ev): -88.5791 -51.7909 -51.7909 -51.7874 -12.1229 -9.6393 1.5217 2.0238 2.0238 5.6559 5.6559 6.3695 6.3695 6.6288 7.3193 10.2277 10.2277 15.3832 18.6296 k = 0.1731 0.1731-0.2412 ( 1655 PWs) bands (ev): -88.5772 -51.8104 -51.7955 -51.7845 -11.7679 -9.7021 1.8352 2.0414 2.2534 4.3792 4.9536 6.2804 6.8619 6.8978 7.3720 9.5229 10.0459 16.5796 19.8312 k = 0.3462 0.3462-0.4823 ( 1643 PWs) bands (ev): -88.5733 -51.8491 -51.8047 -51.7787 -10.9351 -9.8745 1.6044 2.6546 2.6783 3.2110 4.5353 5.8131 6.5594 6.6741 7.0853 9.1546 9.9688 18.8882 21.5104 k =-0.5193-0.5193 0.7235 ( 1632 PWs) bands (ev): -88.5714 -51.8684 -51.8093 -51.7757 -10.2372 -10.1901 0.9926 2.7446 3.0024 3.5189 4.7833 5.3888 6.0735 6.1369 6.8106 9.3786 10.0439 20.4581 21.2840 k = 0.3462-0.0681-0.0681 ( 1652 PWs) bands (ev): -88.5772 -51.8104 -51.7955 -51.7845 -11.7574 -9.7186 1.8698 2.0515 2.2508 4.3425 4.9650 6.3061 6.8147 6.8526 7.3711 9.5953 10.0452 16.6114 19.7932 k = 0.5193 0.1050-0.3092 ( 1640 PWs) bands (ev): -88.5743 -51.8357 -51.8061 -51.7801 -11.1562 -9.8333 1.8497 2.3438 2.7401 3.5322 4.0512 6.2722 6.3633 7.0161 7.3260 9.3547 9.6278 18.3492 21.2238 k =-0.3462-0.7604 0.8966 ( 1632 PWs) bands (ev): -88.5714 -51.8584 -51.8193 -51.7758 -10.4080 -10.0165 1.4917 2.1131 3.1555 3.8554 3.9437 5.2810 6.1638 6.4905 7.2035 9.3429 9.6536 20.4678 22.0899 k =-0.1731-0.5873 0.6554 ( 1634 PWs) bands (ev): -88.5714 -51.8584 -51.8193 -51.7758 -10.4293 -9.9952 1.5046 2.1629 3.2613 3.6468 3.9891 5.2114 6.1666 6.5036 7.2046 9.3712 9.6757 20.3121 22.0457 k = 0.0000-0.4142 0.4142 ( 1659 PWs) bands (ev): -88.5743 -51.8357 -51.8061 -51.7801 -11.1804 -9.8028 1.9726 2.3292 2.6245 3.4826 4.0596 6.2934 6.3538 6.9991 7.3577 9.4484 9.5546 18.1992 21.5009 k = 0.6924-0.1361-0.1361 ( 1643 PWs) bands (ev): -88.5733 -51.8491 -51.8047 -51.7787 -10.9054 -9.9055 1.5148 2.4421 2.6726 3.5228 4.5141 5.9909 6.5078 6.6446 6.9090 9.4192 10.0218 18.4926 20.9865 k =-0.1731-1.0016 1.0696 ( 1627 PWs) bands (ev): -88.5714 -51.8584 -51.8193 -51.7758 -10.4018 -10.0169 1.3154 2.1572 3.1626 3.7293 4.0815 5.4786 6.1583 6.4847 7.1128 9.5147 9.6864 19.9360 21.4504 k = 0.0000-0.8285 0.8285 ( 1644 PWs) bands (ev): -88.5704 -51.8449 -51.8449 -51.7743 -10.1051 -10.1051 1.8337 1.9635 2.5193 4.1169 4.1866 4.7716 5.7932 6.9927 7.0106 9.3663 9.4900 21.7949 22.2754 k =-1.0386 0.2042 0.2042 ( 1632 PWs) bands (ev): -88.5714 -51.8684 -51.8093 -51.7758 -10.2322 -10.1824 0.7600 2.6819 2.7975 3.9946 4.6791 5.7098 6.0057 6.1376 6.7061 9.6247 10.1359 19.4564 20.2748 k = 0.1050 0.1050 0.1050 ( 1663 PWs) bands (ev): -88.5791 -51.7909 -51.7909 -51.7875 -12.0919 -9.6949 1.6923 2.0280 2.0280 5.6566 5.6566 6.2579 6.3557 6.3557 7.4362 10.2352 10.2352 15.7239 18.5825 k = 0.2781 0.2781-0.1361 ( 1657 PWs) bands (ev): -88.5772 -51.8104 -51.7955 -51.7845 -11.7230 -9.7724 1.7391 2.2655 2.3183 4.3973 4.9342 6.1793 6.6034 6.8479 7.5474 9.4487 10.0698 17.0637 19.6366 k =-0.5873-0.5873 1.0696 ( 1645 PWs) bands (ev): -88.5733 -51.8491 -51.8047 -51.7787 -10.8937 -9.9219 1.4625 2.6077 2.6739 3.5132 4.5052 5.8158 6.5406 6.6655 7.1497 8.9954 9.9945 19.2423 20.9385 k =-0.4142-0.4142 0.8285 ( 1637 PWs) bands (ev): -88.5714 -51.8684 -51.8093 -51.7757 -10.2360 -10.1881 0.9304 2.7574 2.8875 3.6771 4.7575 5.4569 6.0644 6.1371 6.7884 9.4373 10.0670 20.2329 20.8096 k =-0.2412-0.2412 0.5873 ( 1649 PWs) bands (ev): -88.5733 -51.8491 -51.8047 -51.7787 -10.9404 -9.8668 1.6339 2.5771 2.6540 3.2290 4.5398 5.9007 6.5450 6.6634 6.9698 9.3614 9.9825 18.5547 21.4614 k = 0.4512 0.0370 0.0370 ( 1661 PWs) bands (ev): -88.5772 -51.8104 -51.7955 -51.7845 -11.7004 -9.8069 1.7892 2.2603 2.3616 4.3291 4.9572 6.2192 6.4703 6.8293 7.5151 9.5915 10.0682 17.1699 19.4989 k =-0.4142-0.8285 1.2427 ( 1650 PWs) bands (ev): -88.5743 -51.8357 -51.8061 -51.7801 -11.1042 -9.8978 1.6899 2.3657 2.8401 3.7045 4.0273 6.2585 6.3380 7.0643 7.2466 9.2267 9.7196 18.7515 20.6427 k =-0.2412-0.6554 1.0016 ( 1631 PWs) bands (ev): -88.5714 -51.8584 -51.8193 -51.7758 -10.3808 -10.0409 1.3831 2.0940 3.1047 3.8424 4.0794 5.4484 6.1568 6.4698 7.1600 9.3502 9.6964 20.4102 21.4900 k =-0.0681-0.4823 0.7604 ( 1636 PWs) bands (ev): -88.5714 -51.8584 -51.8193 -51.7758 -10.4264 -9.9952 1.4126 2.1853 3.2704 3.6082 4.0281 5.3110 6.1646 6.5015 7.1595 9.4513 9.6979 20.0521 21.7488 k =-1.2797 0.3773 0.3773 ( 1636 PWs) bands (ev): -88.5733 -51.8491 -51.8047 -51.7787 -10.8611 -9.9559 1.3884 2.4189 2.6924 3.7730 4.4833 5.9858 6.4850 6.6366 6.9546 9.2765 10.0471 18.8319 20.5471 k =-1.1066 0.5504 0.1361 ( 1634 PWs) bands (ev): -88.5714 -51.8584 -51.8193 -51.7758 -10.3774 -10.0414 1.2998 2.1139 3.1080 3.7903 4.1376 5.5483 6.1524 6.4653 7.1145 9.4290 9.7200 20.1172 21.2926 k =-0.9335 0.7235-0.1050 ( 1630 PWs) bands (ev): -88.5704 -51.8449 -51.8449 -51.7743 -10.1051 -10.1051 1.8365 1.9594 2.5211 4.1054 4.1983 4.7708 5.7932 6.9961 7.0071 9.3677 9.4888 21.7880 22.3424 k =-0.9335 0.3092 0.3092 ( 1630 PWs) bands (ev): -88.5714 -51.8684 -51.8093 -51.7757 -10.2335 -10.1843 0.8144 2.7394 2.7839 3.9027 4.7054 5.6124 6.0348 6.1374 6.7367 9.5604 10.1130 19.7094 20.4130 k = 0.2101 0.2101 0.2101 ( 1639 PWs) bands (ev): -88.5791 -51.7909 -51.7909 -51.7875 -12.0257 -9.8095 2.0362 2.0362 2.0898 5.6071 5.6581 5.6581 6.3279 6.3279 7.5344 10.2502 10.2502 16.5814 18.3060 k =-0.6554-0.6554 1.4158 ( 1648 PWs) bands (ev): -88.5771 -51.8104 -51.7955 -51.7845 -11.6629 -9.8635 1.7241 2.2752 2.5797 4.3959 4.9260 5.9887 6.3925 6.8251 7.6262 9.4576 10.0926 17.8611 19.0664 k =-0.4823-0.4823 1.1747 ( 1643 PWs) bands (ev): -88.5733 -51.8491 -51.8047 -51.7787 -10.8546 -9.9647 1.3646 2.4944 2.6931 3.7712 4.4789 5.8989 6.5035 6.6468 7.0769 9.0619 10.0336 19.3056 20.3989 k =-1.5209 0.5504 0.5504 ( 1647 PWs) bands (ev): -88.5771 -51.8104 -51.7955 -51.7845 -11.6506 -9.8816 1.7475 2.2726 2.6052 4.3670 4.9376 5.9708 6.3605 6.8158 7.6065 9.5278 10.0918 18.0269 18.8740 k =-1.3478 0.7235 0.3092 ( 1636 PWs) bands (ev): -88.5743 -51.8357 -51.8061 -51.7801 -11.0761 -9.9321 1.6297 2.3758 2.8539 3.8264 4.0055 6.2683 6.2997 7.1150 7.1786 9.1717 9.7593 19.0869 20.2233 k =-0.3151-0.3151-0.3151 ( 1636 PWs) bands (ev): -88.5791 -51.7909 -51.7909 -51.7875 -11.9903 -9.8687 2.0404 2.0404 2.3346 5.2645 5.6590 5.6590 6.3139 6.3139 7.5600 10.2576 10.2576 17.5087 17.6608 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1659 PWs) bands (ev): -87.5521 -50.8688 -50.8688 -50.6739 -11.9708 -9.4701 1.9301 2.3786 2.3786 6.4906 6.4906 6.5187 6.5187 6.9269 8.2742 10.7185 10.7185 15.5185 18.7782 k = 0.1731 0.1731-0.2412 ( 1655 PWs) bands (ev): -87.5501 -50.8893 -50.8736 -50.6708 -11.6134 -9.5306 2.1931 2.4215 2.5992 4.7265 5.4257 6.7822 7.3842 7.3993 8.2630 10.0472 10.5325 16.7106 19.9846 k = 0.3462 0.3462-0.4823 ( 1643 PWs) bands (ev): -87.5461 -50.9301 -50.8832 -50.6645 -10.7738 -9.7001 1.8874 2.9068 2.9986 3.6296 4.8501 6.1593 7.3663 7.3945 7.9072 9.7437 10.4580 19.0082 21.6537 k =-0.5193-0.5193 0.7235 ( 1632 PWs) bands (ev): -87.5441 -50.9504 -50.8881 -50.6613 -10.0624 -10.0242 1.2330 3.1070 3.1359 3.9741 4.9012 5.6548 7.0385 7.0869 7.5921 9.9901 10.5440 20.5295 21.5027 k = 0.3462-0.0681-0.0681 ( 1652 PWs) bands (ev): -87.5501 -50.8893 -50.8736 -50.6708 -11.6029 -9.5472 2.2015 2.4628 2.5962 4.6829 5.4388 6.8200 7.2934 7.3896 8.2578 10.1216 10.5305 16.7415 19.9544 k = 0.5193 0.1050-0.3092 ( 1640 PWs) bands (ev): -87.5471 -50.9160 -50.8848 -50.6660 -10.9972 -9.6591 2.1434 2.6503 3.1251 3.8306 4.4294 6.5942 7.1627 7.8723 7.9911 9.8894 10.1393 18.4725 21.3974 k =-0.3462-0.7604 0.8966 ( 1632 PWs) bands (ev): -87.5441 -50.9399 -50.8986 -50.6613 -10.2410 -9.8424 1.7390 2.3706 3.4088 4.1792 4.3023 5.5819 7.1656 7.3221 7.9132 9.9173 10.1762 20.5673 22.2211 k =-0.1731-0.5873 0.6554 ( 1634 PWs) bands (ev): -87.5441 -50.9399 -50.8986 -50.6613 -10.2625 -9.8208 1.7505 2.4256 3.4982 4.0269 4.2941 5.5158 7.1658 7.3420 7.9207 9.9368 10.2053 20.4097 22.2323 k = 0.0000-0.4142 0.4142 ( 1659 PWs) bands (ev): -87.5471 -50.9160 -50.8848 -50.6660 -11.0215 -9.6284 2.2695 2.6370 3.0278 3.7442 4.4382 6.5991 7.1712 7.9306 7.9626 9.9892 10.0615 18.3187 21.6487 k = 0.6924-0.1361-0.1361 ( 1643 PWs) bands (ev): -87.5461 -50.9301 -50.8832 -50.6645 -10.7442 -9.7309 1.7782 2.6824 3.0165 3.9768 4.8250 6.3058 7.2707 7.3725 7.7912 9.9986 10.5073 18.5922 21.2028 k =-0.1731-1.0016 1.0696 ( 1627 PWs) bands (ev): -87.5441 -50.9399 -50.8986 -50.6613 -10.2353 -9.8422 1.5510 2.4080 3.4249 3.9830 4.5468 5.7858 7.1491 7.2956 7.8343 10.0801 10.2073 20.0265 21.6120 k = 0.0000-0.8285 0.8285 ( 1644 PWs) bands (ev): -87.5431 -50.9255 -50.9255 -50.6597 -9.9329 -9.9328 2.0860 2.2274 2.6581 4.4931 4.6261 4.9595 6.8829 7.7686 7.7804 9.9181 10.0385 21.8504 22.3825 k =-1.0386 0.2042 0.2042 ( 1632 PWs) bands (ev): -87.5441 -50.9504 -50.8881 -50.6613 -10.0661 -10.0072 0.9882 2.8334 3.1657 4.4939 4.7963 5.9567 6.9742 7.0397 7.5289 10.2118 10.6310 19.5489 20.4031 k = 0.1050 0.1050 0.1050 ( 1663 PWs) bands (ev): -87.5521 -50.8688 -50.8688 -50.6739 -11.9396 -9.5260 2.1127 2.3831 2.3831 6.4745 6.4745 6.5216 6.5216 6.5782 8.3493 10.7257 10.7257 15.8689 18.7396 k = 0.2781 0.2781-0.1361 ( 1657 PWs) bands (ev): -87.5501 -50.8893 -50.8736 -50.6708 -11.5683 -9.6013 2.0739 2.6128 2.7369 4.7511 5.3987 6.5773 7.2199 7.3924 8.3841 9.9669 10.5561 17.2111 19.8033 k =-0.5873-0.5873 1.0696 ( 1645 PWs) bands (ev): -87.5461 -50.9301 -50.8832 -50.6645 -10.7322 -9.7479 1.7384 2.8373 3.0204 3.9652 4.8137 6.1712 7.3253 7.3908 7.9442 9.5887 10.4830 19.3778 21.0844 k =-0.4142-0.4142 0.8285 ( 1637 PWs) bands (ev): -87.5441 -50.9504 -50.8881 -50.6613 -10.0639 -10.0195 1.1673 3.0375 3.1211 4.1306 4.8754 5.7234 7.0388 7.0672 7.5761 10.0421 10.5659 20.3186 20.9559 k =-0.2412-0.2412 0.5873 ( 1649 PWs) bands (ev): -87.5461 -50.9301 -50.8833 -50.6645 -10.7793 -9.6922 1.9087 2.8188 2.9967 3.6422 4.8556 6.2296 7.3385 7.3852 7.8343 9.9448 10.4702 18.6590 21.6645 k = 0.4512 0.0370 0.0370 ( 1661 PWs) bands (ev): -87.5501 -50.8893 -50.8736 -50.6708 -11.5457 -9.6359 2.1078 2.6066 2.8070 4.6711 5.4248 6.5914 7.1057 7.3730 8.3557 10.1143 10.5522 17.3146 19.6815 k =-0.4142-0.8285 1.2427 ( 1650 PWs) bands (ev): -87.5471 -50.9160 -50.8848 -50.6661 -10.9450 -9.7240 1.9751 2.6711 3.1792 4.0945 4.4054 6.5622 7.1402 7.7880 8.0178 9.7631 10.2268 18.8825 20.8320 k =-0.2412-0.6554 1.0016 ( 1631 PWs) bands (ev): -87.5441 -50.9399 -50.8986 -50.6613 -10.2138 -9.8668 1.6247 2.3436 3.3690 4.0958 4.5334 5.7484 7.1551 7.2897 7.8656 9.9247 10.2157 20.5093 21.6135 k =-0.0681-0.4823 0.7604 ( 1636 PWs) bands (ev): -87.5441 -50.9399 -50.8986 -50.6613 -10.2598 -9.8205 1.6526 2.4440 3.5131 3.9303 4.4102 5.6160 7.1595 7.3296 7.8814 10.0105 10.2285 20.1454 21.9295 k =-1.2797 0.3773 0.3773 ( 1636 PWs) bands (ev): -87.5461 -50.9301 -50.8832 -50.6645 -10.6997 -9.7816 1.6484 2.6525 3.0389 4.2727 4.7880 6.3042 7.2225 7.3692 7.8127 9.8572 10.5319 18.9396 20.7453 k =-1.1066 0.5504 0.1361 ( 1634 PWs) bands (ev): -87.5441 -50.9399 -50.8986 -50.6613 -10.2107 -9.8669 1.5359 2.3605 3.3761 4.0310 4.6217 5.8529 7.1434 7.2764 7.8258 9.9977 10.2398 20.2106 21.4306 k =-0.9335 0.7235-0.1050 ( 1630 PWs) bands (ev): -87.5431 -50.9255 -50.9255 -50.6597 -9.9329 -9.9329 2.0897 2.2216 2.6609 4.4828 4.6386 4.9569 6.8829 7.7696 7.7794 9.9189 10.0377 21.8447 22.4443 k =-0.9335 0.3092 0.3092 ( 1630 PWs) bands (ev): -87.5441 -50.9504 -50.8881 -50.6613 -10.0656 -10.0110 1.0453 2.8926 3.1504 4.3841 4.8230 5.8724 7.0126 7.0394 7.5443 10.1529 10.6094 19.8045 20.5402 k = 0.2101 0.2101 0.2101 ( 1639 PWs) bands (ev): -87.5521 -50.8688 -50.8688 -50.6739 -11.8732 -9.6411 2.3923 2.3923 2.5468 5.8945 6.4475 6.4475 6.5222 6.5222 8.4303 10.7400 10.7400 16.7476 18.4833 k =-0.6554-0.6554 1.4158 ( 1648 PWs) bands (ev): -87.5501 -50.8893 -50.8736 -50.6708 -11.5080 -9.6929 2.0440 2.6233 3.0370 4.7627 5.3844 6.2744 7.0852 7.3761 8.4562 9.9711 10.5775 18.0279 19.2469 k =-0.4823-0.4823 1.1747 ( 1643 PWs) bands (ev): -87.5461 -50.9301 -50.8832 -50.6645 -10.6930 -9.7908 1.6296 2.7250 3.0409 4.2683 4.7823 6.2408 7.2489 7.3782 7.8905 9.6505 10.5199 19.4330 20.5670 k =-1.5209 0.5504 0.5504 ( 1647 PWs) bands (ev): -87.5501 -50.8893 -50.8736 -50.6708 -11.4957 -9.7110 2.0622 2.6202 3.0729 4.7308 5.3975 6.2482 7.0555 7.3665 8.4377 10.0440 10.5756 18.1880 19.0658 k =-1.3478 0.7235 0.3092 ( 1636 PWs) bands (ev): -87.5471 -50.9160 -50.8848 -50.6660 -10.9168 -9.7585 1.9111 2.6804 3.1755 4.2651 4.3810 6.5297 7.1271 7.7491 8.0294 9.7092 10.2643 19.2190 20.4158 k =-0.3151-0.3151-0.3151 ( 1636 PWs) bands (ev): -87.5521 -50.8688 -50.8688 -50.6739 -11.8377 -9.7006 2.3969 2.3969 2.8239 5.5153 6.4349 6.4349 6.5217 6.5217 8.4537 10.7471 10.7471 17.6831 17.8536 the Fermi energy is 7.7764 ev ! total energy = -363.01181965 Ry estimated scf accuracy < 1.9E-09 Ry smearing contrib. (-TS) = -0.00047360 Ry internal energy E=F+TS = -363.01134605 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -294.27768778 Ry hartree contribution = 159.82865345 Ry xc contribution = -46.97870798 Ry ewald contribution = -181.56164110 Ry DFT-D3 Dispersion = -0.02196264 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00035231 -0.00035231 -0.00035231 atom 3 type 2 force = 0.00035231 0.00035231 0.00035231 Total force = 0.000863 Total SCF correction = 0.000004 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -1.32 -0.00000898 -0.00000042 -0.00000042 -1.32 -0.06 -0.06 -0.00000042 -0.00000898 -0.00000042 -0.06 -1.32 -0.06 -0.00000042 -0.00000042 -0.00000898 -0.06 -0.06 -1.32 Volume is kept fixed: isostatic pressure set to zero Energy error = 1.7E-05 Ry Gradient error = 3.5E-04 Ry/Bohr Cell gradient error = 6.1E-02 kbar bfgs converged in 6 scf cycles and 5 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar) End of BFGS Geometry Optimization Final enthalpy = -363.0118196530 Ry File tmp/CoO2.bfgs deleted, as requested Begin final coordinates new unit-cell volume = 208.99387 a.u.^3 ( 30.96970 Ang^3 ) density = 4.87557 g/cm^3 CELL_PARAMETERS (angstrom) 1.287868915 3.275521865 3.275521865 3.275521865 1.287868915 3.275521865 3.275521865 3.275521865 1.287868915 ATOMIC_POSITIONS (crystal) Co -0.0000000000 -0.0000000000 0.0000000000 O 0.7355484839 0.7355484839 0.7355484839 O 0.2644514861 0.2644514861 0.2644514861 End final coordinates Writing config-only to output data dir tmp/CoO2.save/ Final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 887 887 287 13087 13087 2467 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 9.3358 a.u. unit-cell volume = 208.9939 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 29.00 number of Kohn-Sham states= 19 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry scf convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing press convergence thresh. = 5.0E-01 Exchange-correlation= SLA PW PBE PBE ( 1 4 3 4 0 0 0) celldm(1)= 9.335764 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.260688 0.663024 0.663024 ) a(2) = ( 0.663024 0.260688 0.663024 ) a(3) = ( 0.663024 0.663024 0.260688 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.446913 1.038568 1.038568 ) b(2) = ( 1.038568 -1.446913 1.038568 ) b(3) = ( 1.038568 1.038568 -1.446913 ) PseudoPot. # 1 for Co read from file: ./co_pbe_v1.2.uspp.F.UPF MD5 check sum: 5f91765df6ddd3222702df6e7b74a16d Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated by new atomic code, or converted to UPF format Using radial grid of 863 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 8 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Co 17.00 58.93319 Co( 1.00) O 6.00 15.99900 O ( 1.00) Starting magnetic structure atomic species magnetization Co 0.053 O 0.018 12 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Co tau( 1) = ( 0.0000000 0.0000000 -0.0000000 ) 2 O tau( 2) = ( 1.1671217 1.1671217 1.1671217 ) 3 O tau( 3) = ( 0.4196148 0.4196148 0.4196148 ) number of k points= 32 Gaussian smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.1730947 0.1730947 -0.2411521), wk = 0.0277778 k( 3) = ( 0.3461895 0.3461895 -0.4823042), wk = 0.0277778 k( 4) = ( -0.5192842 -0.5192842 0.7234563), wk = 0.0138889 k( 5) = ( 0.3461895 -0.0680573 -0.0680573), wk = 0.0277778 k( 6) = ( 0.5192842 0.1050374 -0.3092094), wk = 0.0555556 k( 7) = ( -0.3461895 -0.7604363 0.8965510), wk = 0.0555556 k( 8) = ( -0.1730947 -0.5873416 0.6553989), wk = 0.0555556 k( 9) = ( 0.0000000 -0.4142468 0.4142468), wk = 0.0277778 k( 10) = ( 0.6923790 -0.1361147 -0.1361147), wk = 0.0277778 k( 11) = ( -0.1730947 -1.0015884 1.0696457), wk = 0.0555556 k( 12) = ( 0.0000000 -0.8284936 0.8284936), wk = 0.0277778 k( 13) = ( -1.0385684 0.2041720 0.2041720), wk = 0.0138889 k( 14) = ( 0.1050374 0.1050374 0.1050374), wk = 0.0092593 k( 15) = ( 0.2781321 0.2781321 -0.1361147), wk = 0.0277778 k( 16) = ( -0.5873416 -0.5873416 1.0696457), wk = 0.0277778 k( 17) = ( -0.4142468 -0.4142468 0.8284936), wk = 0.0277778 k( 18) = ( -0.2411521 -0.2411521 0.5873416), wk = 0.0277778 k( 19) = ( 0.4512269 0.0369800 0.0369800), wk = 0.0277778 k( 20) = ( -0.4142468 -0.8284936 1.2427405), wk = 0.0555556 k( 21) = ( -0.2411521 -0.6553989 1.0015884), wk = 0.0555556 k( 22) = ( -0.0680573 -0.4823042 0.7604363), wk = 0.0555556 k( 23) = ( -1.2797205 0.3772668 0.3772668), wk = 0.0277778 k( 24) = ( -1.1066258 0.5503615 0.1361147), wk = 0.0555556 k( 25) = ( -0.9335310 0.7234563 -0.1050374), wk = 0.0277778 k( 26) = ( -0.9335310 0.3092094 0.3092094), wk = 0.0277778 k( 27) = ( 0.2100748 0.2100748 0.2100748), wk = 0.0092593 k( 28) = ( -0.6553989 -0.6553989 1.4158352), wk = 0.0277778 k( 29) = ( -0.4823042 -0.4823042 1.1746831), wk = 0.0277778 k( 30) = ( -1.5208726 0.5503615 0.5503615), wk = 0.0277778 k( 31) = ( -1.3477779 0.7234563 0.3092094), wk = 0.0277778 k( 32) = ( -0.3151122 -0.3151122 -0.3151122), wk = 0.0046296 Dense grid: 13087 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 97.19 MB Check: negative core charge= -0.000018 Generating pointlists ... Initial potential from superposition of free atoms starting charge 28.0000, renormalised to 29.0000 Starting wfcs are 21 randomized atomic wfcs total cpu time spent up to now is 445.8 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 12.6 total cpu time spent up to now is 473.6 secs total energy = -358.24013551 Ry estimated scf accuracy < 7.05669257 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 485.1 secs total energy = -360.25644623 Ry estimated scf accuracy < 38.74576443 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 3 ecut= 60.00 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 494.7 secs total energy = -362.68501443 Ry estimated scf accuracy < 2.13435386 Ry total magnetization = 0.29 Bohr mag/cell absolute magnetization = 0.29 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.36E-03, avg # of iterations = 1.3 total cpu time spent up to now is 501.9 secs total energy = -362.97738058 Ry estimated scf accuracy < 0.35760339 Ry total magnetization = 0.90 Bohr mag/cell absolute magnetization = 0.90 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 1.7 total cpu time spent up to now is 509.1 secs total energy = -363.01043208 Ry estimated scf accuracy < 0.00319741 Ry total magnetization = 0.88 Bohr mag/cell absolute magnetization = 0.89 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 4.7 total cpu time spent up to now is 518.7 secs total energy = -363.00810401 Ry estimated scf accuracy < 0.01781761 Ry total magnetization = 0.93 Bohr mag/cell absolute magnetization = 0.93 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 2.0 total cpu time spent up to now is 526.8 secs total energy = -363.01209104 Ry estimated scf accuracy < 0.00787460 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.0 total cpu time spent up to now is 533.8 secs total energy = -363.01172342 Ry estimated scf accuracy < 0.00388831 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.0 total cpu time spent up to now is 540.5 secs total energy = -363.01177789 Ry estimated scf accuracy < 0.00049601 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 1.0 total cpu time spent up to now is 547.5 secs total energy = -363.01182150 Ry estimated scf accuracy < 0.00000151 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.20E-09, avg # of iterations = 2.4 total cpu time spent up to now is 556.5 secs total energy = -363.01182195 Ry estimated scf accuracy < 0.00000471 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.20E-09, avg # of iterations = 1.1 total cpu time spent up to now is 563.8 secs total energy = -363.01182226 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.97E-10, avg # of iterations = 1.8 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.154) charge= 13.8472 magn= 0.7341 atom 2 (R=0.154) charge= 5.0336 magn= 0.0917 atom 3 (R=0.154) charge= 5.0336 magn= 0.0917 total cpu time spent up to now is 572.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1677 PWs) bands (ev): -88.5789 -51.7908 -51.7908 -51.7872 -12.1230 -9.6394 1.5216 2.0239 2.0239 5.6560 5.6560 6.3693 6.3693 6.6284 7.3194 10.2278 10.2278 15.3835 18.6296 k = 0.1731 0.1731-0.2412 ( 1652 PWs) bands (ev): -88.5769 -51.8102 -51.7954 -51.7842 -11.7680 -9.7023 1.8352 2.0413 2.2535 4.3792 4.9536 6.2804 6.8618 6.8975 7.3721 9.5230 10.0460 16.5798 19.8312 k = 0.3462 0.3462-0.4823 ( 1639 PWs) bands (ev): -88.5731 -51.8490 -51.8045 -51.7784 -10.9352 -9.8746 1.6044 2.6547 2.6783 3.2110 4.5353 5.8129 6.5595 6.6741 7.0853 9.1546 9.9689 18.8885 21.5104 k =-0.5193-0.5193 0.7235 ( 1640 PWs) bands (ev): -88.5712 -51.8683 -51.8091 -51.7755 -10.2374 -10.1903 0.9925 2.7447 3.0023 3.5189 4.7833 5.3885 6.0738 6.1370 6.8106 9.3786 10.0440 20.4582 21.2841 k = 0.3462-0.0681-0.0681 ( 1641 PWs) bands (ev): -88.5769 -51.8102 -51.7954 -51.7842 -11.7575 -9.7188 1.8699 2.0514 2.2509 4.3425 4.9650 6.3061 6.8144 6.8526 7.3712 9.5954 10.0453 16.6117 19.7932 k = 0.5193 0.1050-0.3092 ( 1643 PWs) bands (ev): -88.5741 -51.8356 -51.8060 -51.7798 -11.1563 -9.8334 1.8497 2.3438 2.7400 3.5322 4.0512 6.2721 6.3632 7.0162 7.3259 9.3548 9.6278 18.3494 21.2238 k =-0.3462-0.7604 0.8966 ( 1641 PWs) bands (ev): -88.5712 -51.8583 -51.8191 -51.7755 -10.4082 -10.0167 1.4917 2.1131 3.1554 3.8553 3.9437 5.2809 6.1641 6.4905 7.2035 9.3430 9.6536 20.4681 22.0900 k =-0.1731-0.5873 0.6554 ( 1634 PWs) bands (ev): -88.5712 -51.8583 -51.8191 -51.7755 -10.4294 -9.9954 1.5046 2.1629 3.2612 3.6467 3.9890 5.2113 6.1668 6.5036 7.2046 9.3712 9.6758 20.3123 22.0461 k = 0.0000-0.4142 0.4142 ( 1647 PWs) bands (ev): -88.5741 -51.8356 -51.8060 -51.7798 -11.1805 -9.8029 1.9726 2.3292 2.6245 3.4826 4.0596 6.2932 6.3538 6.9992 7.3576 9.4485 9.5547 18.1994 21.5009 k = 0.6924-0.1361-0.1361 ( 1639 PWs) bands (ev): -88.5731 -51.8490 -51.8045 -51.7784 -10.9055 -9.9057 1.5148 2.4420 2.6727 3.5228 4.5141 5.9907 6.5078 6.6446 6.9090 9.4192 10.0219 18.4929 20.9865 k =-0.1731-1.0016 1.0696 ( 1633 PWs) bands (ev): -88.5712 -51.8583 -51.8191 -51.7755 -10.4020 -10.0171 1.3154 2.1572 3.1626 3.7292 4.0814 5.4784 6.1585 6.4846 7.1128 9.5147 9.6864 19.9363 21.4505 k = 0.0000-0.8285 0.8285 ( 1634 PWs) bands (ev): -88.5702 -51.8447 -51.8447 -51.7740 -10.1053 -10.1052 1.8337 1.9635 2.5193 4.1168 4.1865 4.7715 5.7935 6.9926 7.0105 9.3664 9.4901 22.2757 22.4299 k =-1.0386 0.2042 0.2042 ( 1616 PWs) bands (ev): -88.5712 -51.8683 -51.8091 -51.7754 -10.2323 -10.1825 0.7599 2.6818 2.7976 3.9945 4.6790 5.7095 6.0060 6.1377 6.7061 9.6247 10.1360 19.4566 20.2751 k = 0.1050 0.1050 0.1050 ( 1665 PWs) bands (ev): -88.5789 -51.7908 -51.7908 -51.7872 -12.0920 -9.6951 1.6922 2.0280 2.0280 5.6566 5.6566 6.2576 6.3555 6.3555 7.4362 10.2353 10.2353 15.7242 18.5825 k = 0.2781 0.2781-0.1361 ( 1651 PWs) bands (ev): -88.5769 -51.8102 -51.7954 -51.7842 -11.7231 -9.7726 1.7391 2.2656 2.3182 4.3973 4.9342 6.1792 6.6032 6.8478 7.5474 9.4488 10.0699 17.0639 19.6366 k =-0.5873-0.5873 1.0696 ( 1641 PWs) bands (ev): -88.5731 -51.8490 -51.8045 -51.7784 -10.8939 -9.9220 1.4625 2.6077 2.6740 3.5131 4.5052 5.8156 6.5407 6.6655 7.1497 8.9955 9.9946 19.2425 20.9385 k =-0.4142-0.4142 0.8285 ( 1625 PWs) bands (ev): -88.5712 -51.8683 -51.8091 -51.7754 -10.2362 -10.1883 0.9304 2.7575 2.8875 3.6771 4.7574 5.4566 6.0646 6.1372 6.7884 9.4373 10.0671 20.2331 20.8099 k =-0.2412-0.2412 0.5873 ( 1639 PWs) bands (ev): -88.5731 -51.8490 -51.8045 -51.7784 -10.9405 -9.8670 1.6339 2.5770 2.6541 3.2290 4.5398 5.9005 6.5450 6.6635 6.9698 9.3614 9.9826 18.5550 21.4614 k = 0.4512 0.0370 0.0370 ( 1645 PWs) bands (ev): -88.5769 -51.8102 -51.7954 -51.7842 -11.7005 -9.8070 1.7892 2.2604 2.3615 4.3291 4.9572 6.2191 6.4702 6.8293 7.5152 9.5916 10.0683 17.1701 19.4989 k =-0.4142-0.8285 1.2427 ( 1647 PWs) bands (ev): -88.5741 -51.8356 -51.8060 -51.7798 -11.1044 -9.8979 1.6899 2.3657 2.8400 3.7045 4.0273 6.2584 6.3379 7.0644 7.2465 9.2268 9.7196 18.7518 20.6427 k =-0.2412-0.6554 1.0016 ( 1638 PWs) bands (ev): -88.5712 -51.8583 -51.8191 -51.7755 -10.3810 -10.0410 1.3831 2.0940 3.1047 3.8423 4.0793 5.4483 6.1570 6.4698 7.1600 9.3502 9.6965 20.4105 21.4900 k =-0.0681-0.4823 0.7604 ( 1629 PWs) bands (ev): -88.5712 -51.8583 -51.8191 -51.7755 -10.4265 -9.9954 1.4126 2.1853 3.2703 3.6081 4.0280 5.3108 6.1649 6.5015 7.1595 9.4514 9.6980 20.0523 21.7491 k =-1.2797 0.3773 0.3773 ( 1635 PWs) bands (ev): -88.5731 -51.8490 -51.8045 -51.7784 -10.8612 -9.9560 1.3884 2.4188 2.6925 3.7729 4.4833 5.9856 6.4849 6.6366 6.9547 9.2765 10.0472 18.8322 20.5471 k =-1.1066 0.5504 0.1361 ( 1638 PWs) bands (ev): -88.5712 -51.8583 -51.8191 -51.7755 -10.3776 -10.0415 1.2998 2.1139 3.1080 3.7902 4.1376 5.5482 6.1526 6.4653 7.1145 9.4290 9.7200 20.1176 21.2928 k =-0.9335 0.7235-0.1050 ( 1628 PWs) bands (ev): -88.5702 -51.8447 -51.8447 -51.7740 -10.1052 -10.1052 1.8365 1.9593 2.5211 4.1053 4.1982 4.7708 5.7935 6.9961 7.0070 9.3677 9.4888 21.7884 22.3428 k =-0.9335 0.3092 0.3092 ( 1636 PWs) bands (ev): -88.5712 -51.8683 -51.8091 -51.7755 -10.2336 -10.1844 0.8144 2.7393 2.7839 3.9026 4.7053 5.6121 6.0350 6.1375 6.7367 9.5603 10.1131 19.7096 20.4133 k = 0.2101 0.2101 0.2101 ( 1659 PWs) bands (ev): -88.5789 -51.7908 -51.7908 -51.7872 -12.0258 -9.8097 2.0363 2.0363 2.0898 5.6068 5.6581 5.6581 6.3277 6.3277 7.5345 10.2503 10.2503 16.5815 18.3059 k =-0.6554-0.6554 1.4158 ( 1651 PWs) bands (ev): -88.5769 -51.8102 -51.7954 -51.7842 -11.6630 -9.8636 1.7241 2.2753 2.5797 4.3959 4.9260 5.9884 6.3925 6.8251 7.6262 9.4578 10.0926 17.8613 19.0664 k =-0.4823-0.4823 1.1747 ( 1642 PWs) bands (ev): -88.5731 -51.8490 -51.8045 -51.7784 -10.8548 -9.9648 1.3646 2.4943 2.6932 3.7712 4.4789 5.8987 6.5035 6.6468 7.0769 9.0620 10.0336 19.3059 20.3989 k =-1.5209 0.5504 0.5504 ( 1652 PWs) bands (ev): -88.5769 -51.8102 -51.7954 -51.7842 -11.6508 -9.8818 1.7475 2.2727 2.6052 4.3670 4.9376 5.9706 6.3604 6.8158 7.6066 9.5279 10.0919 18.0272 18.8740 k =-1.3478 0.7235 0.3092 ( 1656 PWs) bands (ev): -88.5741 -51.8356 -51.8060 -51.7798 -11.0762 -9.9323 1.6297 2.3758 2.8538 3.8263 4.0055 6.2680 6.2998 7.1150 7.1786 9.1718 9.7594 19.0873 20.2232 k =-0.3151-0.3151-0.3151 ( 1642 PWs) bands (ev): -88.5789 -51.7908 -51.7908 -51.7872 -11.9904 -9.8689 2.0405 2.0405 2.3345 5.2642 5.6590 5.6590 6.3138 6.3138 7.5600 10.2577 10.2577 17.5089 17.6607 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1677 PWs) bands (ev): -87.5522 -50.8691 -50.8691 -50.6736 -11.9706 -9.4698 1.9303 2.3785 2.3785 6.4907 6.4907 6.5188 6.5188 6.9273 8.2744 10.7185 10.7185 15.5187 18.7783 k = 0.1731 0.1731-0.2412 ( 1652 PWs) bands (ev): -87.5502 -50.8895 -50.8739 -50.6705 -11.6132 -9.5304 2.1932 2.4217 2.5992 4.7266 5.4258 6.7824 7.3844 7.3994 8.2631 10.0471 10.5324 16.7108 19.9848 k = 0.3462 0.3462-0.4823 ( 1639 PWs) bands (ev): -87.5462 -50.9303 -50.8835 -50.6642 -10.7736 -9.6999 1.8875 2.9069 2.9986 3.6298 4.8502 6.1595 7.3664 7.3945 7.9073 9.7437 10.4581 19.0085 21.6538 k =-0.5193-0.5193 0.7235 ( 1640 PWs) bands (ev): -87.5441 -50.9506 -50.8883 -50.6610 -10.0622 -10.0240 1.2331 3.1071 3.1360 3.9742 4.9014 5.6551 7.0383 7.0870 7.5922 9.9901 10.5441 20.5296 21.5030 k = 0.3462-0.0681-0.0681 ( 1641 PWs) bands (ev): -87.5502 -50.8895 -50.8739 -50.6705 -11.6027 -9.5469 2.2016 2.4630 2.5962 4.6830 5.4389 6.8203 7.2936 7.3897 8.2579 10.1216 10.5305 16.7417 19.9545 k = 0.5193 0.1050-0.3092 ( 1643 PWs) bands (ev): -87.5472 -50.9162 -50.8850 -50.6658 -10.9970 -9.6589 2.1435 2.6504 3.1252 3.8308 4.4296 6.5944 7.1627 7.8724 7.9913 9.8894 10.1393 18.4728 21.3975 k =-0.3462-0.7604 0.8966 ( 1641 PWs) bands (ev): -87.5441 -50.9401 -50.8989 -50.6610 -10.2408 -9.8422 1.7391 2.3707 3.4089 4.1793 4.3025 5.5821 7.1656 7.3222 7.9133 9.9173 10.1762 20.5675 22.2213 k =-0.1731-0.5873 0.6554 ( 1634 PWs) bands (ev): -87.5441 -50.9401 -50.8989 -50.6610 -10.2623 -9.8206 1.7506 2.4257 3.4983 4.0270 4.2942 5.5160 7.1658 7.3421 7.9208 9.9368 10.2053 20.4099 22.2325 k = 0.0000-0.4142 0.4142 ( 1647 PWs) bands (ev): -87.5472 -50.9162 -50.8850 -50.6658 -11.0213 -9.6282 2.2695 2.6371 3.0280 3.7443 4.4383 6.5993 7.1712 7.9307 7.9627 9.9892 10.0615 18.3190 21.6488 k = 0.6924-0.1361-0.1361 ( 1639 PWs) bands (ev): -87.5462 -50.9303 -50.8835 -50.6642 -10.7440 -9.7307 1.7783 2.6825 3.0165 3.9770 4.8251 6.3060 7.2708 7.3725 7.7913 9.9987 10.5073 18.5925 21.2028 k =-0.1731-1.0016 1.0696 ( 1633 PWs) bands (ev): -87.5441 -50.9401 -50.8989 -50.6610 -10.2350 -9.8420 1.5511 2.4081 3.4250 3.9832 4.5469 5.7859 7.1491 7.2957 7.8343 10.0801 10.2073 20.0268 21.6121 k = 0.0000-0.8285 0.8285 ( 1634 PWs) bands (ev): -87.5431 -50.9258 -50.9258 -50.6595 -9.9327 -9.9326 2.0861 2.2276 2.6582 4.4933 4.6263 4.9597 6.8830 7.7686 7.7804 9.9182 10.0385 21.8505 22.3829 k =-1.0386 0.2042 0.2042 ( 1616 PWs) bands (ev): -87.5441 -50.9506 -50.8883 -50.6610 -10.0659 -10.0070 0.9883 2.8336 3.1658 4.4940 4.7965 5.9569 6.9743 7.0395 7.5290 10.2119 10.6311 19.5492 20.4031 k = 0.1050 0.1050 0.1050 ( 1665 PWs) bands (ev): -87.5522 -50.8691 -50.8691 -50.6736 -11.9394 -9.5258 2.1130 2.3831 2.3831 6.4746 6.4746 6.5217 6.5217 6.5785 8.3495 10.7257 10.7257 15.8692 18.7397 k = 0.2781 0.2781-0.1361 ( 1651 PWs) bands (ev): -87.5502 -50.8895 -50.8739 -50.6705 -11.5681 -9.6011 2.0740 2.6128 2.7371 4.7512 5.3988 6.5775 7.2200 7.3924 8.3843 9.9669 10.5561 17.2114 19.8035 k =-0.5873-0.5873 1.0696 ( 1641 PWs) bands (ev): -87.5462 -50.9303 -50.8835 -50.6642 -10.7320 -9.7477 1.7385 2.8374 3.0204 3.9654 4.8139 6.1714 7.3255 7.3907 7.9443 9.5887 10.4831 19.3780 21.0845 k =-0.4142-0.4142 0.8285 ( 1625 PWs) bands (ev): -87.5441 -50.9506 -50.8883 -50.6610 -10.0636 -10.0192 1.1674 3.0376 3.1212 4.1307 4.8756 5.7237 7.0386 7.0673 7.5761 10.0421 10.5659 20.3188 20.9561 k =-0.2412-0.2412 0.5873 ( 1639 PWs) bands (ev): -87.5462 -50.9303 -50.8835 -50.6642 -10.7790 -9.6919 1.9088 2.8190 2.9967 3.6424 4.8558 6.2298 7.3387 7.3852 7.8344 9.9448 10.4703 18.6593 21.6645 k = 0.4512 0.0370 0.0370 ( 1645 PWs) bands (ev): -87.5502 -50.8895 -50.8739 -50.6705 -11.5455 -9.6356 2.1078 2.6066 2.8072 4.6712 5.4250 6.5917 7.1058 7.3731 8.3559 10.1143 10.5522 17.3148 19.6816 k =-0.4142-0.8285 1.2427 ( 1647 PWs) bands (ev): -87.5472 -50.9162 -50.8850 -50.6658 -10.9448 -9.7237 1.9751 2.6712 3.1793 4.0946 4.4055 6.5624 7.1402 7.7881 8.0180 9.7630 10.2268 18.8828 20.8322 k =-0.2412-0.6554 1.0016 ( 1638 PWs) bands (ev): -87.5441 -50.9401 -50.8989 -50.6610 -10.2135 -9.8665 1.6248 2.3437 3.3691 4.0959 4.5335 5.7485 7.1551 7.2897 7.8656 9.9248 10.2158 20.5096 21.6136 k =-0.0681-0.4823 0.7604 ( 1629 PWs) bands (ev): -87.5441 -50.9401 -50.8989 -50.6610 -10.2596 -9.8203 1.6527 2.4441 3.5132 3.9305 4.4104 5.6161 7.1595 7.3296 7.8815 10.0106 10.2286 20.1456 21.9296 k =-1.2797 0.3773 0.3773 ( 1635 PWs) bands (ev): -87.5462 -50.9303 -50.8835 -50.6642 -10.6995 -9.7814 1.6485 2.6526 3.0390 4.2729 4.7881 6.3044 7.2227 7.3692 7.8128 9.8572 10.5320 18.9399 20.7453 k =-1.1066 0.5504 0.1361 ( 1638 PWs) bands (ev): -87.5441 -50.9401 -50.8989 -50.6610 -10.2104 -9.8666 1.5360 2.3607 3.3762 4.0312 4.6218 5.8531 7.1434 7.2764 7.8258 9.9978 10.2398 20.2109 21.4307 k =-0.9335 0.7235-0.1050 ( 1628 PWs) bands (ev): -87.5431 -50.9258 -50.9258 -50.6595 -9.9326 -9.9326 2.0899 2.2217 2.6610 4.4830 4.6387 4.9570 6.8831 7.7696 7.7794 9.9190 10.0378 21.8447 22.4446 k =-0.9335 0.3092 0.3092 ( 1636 PWs) bands (ev): -87.5441 -50.9506 -50.8883 -50.6610 -10.0654 -10.0108 1.0454 2.8928 3.1505 4.3842 4.8232 5.8727 7.0127 7.0392 7.5444 10.1529 10.6094 19.8047 20.5403 k = 0.2101 0.2101 0.2101 ( 1659 PWs) bands (ev): -87.5522 -50.8691 -50.8691 -50.6737 -11.8730 -9.6409 2.3923 2.3923 2.5470 5.8948 6.4476 6.4476 6.5223 6.5223 8.4305 10.7399 10.7399 16.7478 18.4834 k =-0.6554-0.6554 1.4158 ( 1651 PWs) bands (ev): -87.5502 -50.8895 -50.8739 -50.6705 -11.5078 -9.6926 2.0440 2.6233 3.0372 4.7628 5.3846 6.2747 7.0853 7.3762 8.4564 9.9710 10.5775 18.0282 19.2471 k =-0.4823-0.4823 1.1747 ( 1642 PWs) bands (ev): -87.5462 -50.9303 -50.8835 -50.6642 -10.6928 -9.7905 1.6297 2.7252 3.0410 4.2685 4.7825 6.2411 7.2490 7.3781 7.8906 9.6505 10.5199 19.4333 20.5671 k =-1.5209 0.5504 0.5504 ( 1652 PWs) bands (ev): -87.5502 -50.8895 -50.8739 -50.6705 -11.4955 -9.7108 2.0623 2.6202 3.0732 4.7309 5.3976 6.2485 7.0556 7.3666 8.4378 10.0439 10.5755 18.1883 19.0659 k =-1.3478 0.7235 0.3092 ( 1656 PWs) bands (ev): -87.5472 -50.9162 -50.8850 -50.6658 -10.9166 -9.7583 1.9111 2.6805 3.1756 4.2653 4.3811 6.5300 7.1271 7.7491 8.0296 9.7092 10.2643 19.2194 20.4159 k =-0.3151-0.3151-0.3151 ( 1642 PWs) bands (ev): -87.5522 -50.8690 -50.8690 -50.6737 -11.8375 -9.7004 2.3969 2.3969 2.8241 5.5157 6.4350 6.4350 6.5217 6.5217 8.4539 10.7470 10.7470 17.6834 17.8537 the Fermi energy is 7.7765 ev ! total energy = -363.01182228 Ry estimated scf accuracy < 2.8E-09 Ry smearing contrib. (-TS) = -0.00047348 Ry internal energy E=F+TS = -363.01134879 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -294.27783658 Ry hartree contribution = 159.82879077 Ry xc contribution = -46.97869925 Ry ewald contribution = -181.56164109 Ry DFT-D3 Dispersion = -0.02196264 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00037235 -0.00037235 -0.00037235 atom 3 type 2 force = 0.00037235 0.00037235 0.00037235 Total force = 0.000912 Total SCF correction = 0.000033 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -1.20 -0.00000814 -0.00000108 -0.00000108 -1.20 -0.16 -0.16 -0.00000108 -0.00000814 -0.00000108 -0.16 -1.20 -0.16 -0.00000108 -0.00000108 -0.00000814 -0.16 -0.16 -1.20 Writing all to output data dir tmp/CoO2.save/ init_run : 9.92s CPU 9.99s WALL ( 2 calls) electrons : 513.20s CPU 515.35s WALL ( 7 calls) update_pot : 3.80s CPU 3.80s WALL ( 5 calls) forces : 20.42s CPU 20.49s WALL ( 7 calls) force_dftd3 : 11.85s CPU 11.85s WALL ( 7 calls) stress : 29.46s CPU 29.66s WALL ( 7 calls) stres_dftd3 : 11.88s CPU 11.88s WALL ( 7 calls) Called by init_run: wfcinit : 6.78s CPU 6.80s WALL ( 2 calls) potinit : 0.62s CPU 0.64s WALL ( 2 calls) hinit0 : 2.39s CPU 2.39s WALL ( 2 calls) Called by electrons: c_bands : 431.56s CPU 432.48s WALL ( 52 calls) sum_band : 67.79s CPU 68.50s WALL ( 52 calls) v_of_rho : 4.89s CPU 4.91s WALL ( 57 calls) newd : 2.87s CPU 3.41s WALL ( 57 calls) mix_rho : 0.20s CPU 0.20s WALL ( 52 calls) energy_dftd3 : 6.79s CPU 6.79s WALL ( 7 calls) Called by c_bands: init_us_2 : 3.95s CPU 3.96s WALL ( 7680 calls) init_us_2:cp : 3.93s CPU 3.94s WALL ( 7680 calls) cegterg : 424.37s CPU 425.26s WALL ( 3328 calls) Called by *egterg: cdiaghg : 5.01s CPU 5.02s WALL ( 11390 calls) h_psi : 330.85s CPU 331.66s WALL ( 11966 calls) s_psi : 22.46s CPU 22.49s WALL ( 11966 calls) g_psi : 0.68s CPU 0.68s WALL ( 8510 calls) Called by h_psi: h_psi:calbec : 21.84s CPU 21.90s WALL ( 11966 calls) vloc_psi : 286.11s CPU 286.83s WALL ( 11966 calls) add_vuspsi : 22.43s CPU 22.47s WALL ( 11966 calls) General routines calbec : 35.14s CPU 35.22s WALL ( 17534 calls) fft : 1.97s CPU 1.97s WALL ( 1500 calls) ffts : 0.12s CPU 0.12s WALL ( 104 calls) fftw : 296.74s CPU 297.54s WALL ( 404888 calls) Parallel routines PWSCF : 9m37.37s CPU 9m39.92s WALL This run was terminated on: 14:15: 7 2Mar2022 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=