Program PWSCF v.6.2 (svn rev. 14038) starts on 8Mar2018 at 13: 1:12 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); 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 6 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 6 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 42 15 3279 3279 698 Max 43 43 16 3286 3286 713 Sum 255 255 91 19689 19689 4231 bravais-lattice index = 0 lattice parameter (alat) = 5.0000 a.u. unit-cell volume = 675.0316 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 36.0000 Ry charge density cutoff = 144.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) nstep = 50 Effective Screening Medium Method ================================= Boundary Conditions: Vacuum-Slab-Vacuum grid points for fit at edges = 4 celldm(1)= 4.999998 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.450000 0.893029 0.000000 ) a(3) = ( 0.000000 0.000000 6.047126 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.503903 0.000000 ) b(2) = ( 0.000000 1.119784 0.000000 ) b(3) = ( 0.000000 0.000000 0.165368 ) PseudoPot. # 1 for C read from file: ./C.pz-van_ak.UPF MD5 check sum: d40b4001ce20bbb1180eafeb54b8064c Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.0000000 0.5773503 0.0000000 ) number of k points= 74 Methfessel-Paxton smearing, width (Ry)= 0.0300 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0933154 0.0000000), wk = 0.0277778 k( 3) = ( 0.0000000 0.1866307 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2799461 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.3732615 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.4665769 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5598922 0.0000000), wk = 0.0138889 k( 8) = ( 0.0833333 0.0419919 0.0000000), wk = 0.0277778 k( 9) = ( 0.0833333 0.1353073 0.0000000), wk = 0.0277778 k( 10) = ( 0.0833333 0.2286227 0.0000000), wk = 0.0277778 k( 11) = ( 0.0833333 0.3219380 0.0000000), wk = 0.0277778 k( 12) = ( 0.0833333 0.4152534 0.0000000), wk = 0.0277778 k( 13) = ( 0.0833333 0.5085688 0.0000000), wk = 0.0277778 k( 14) = ( 0.0833333 -0.5179003 0.0000000), wk = 0.0277778 k( 15) = ( 0.0833333 -0.4245849 0.0000000), wk = 0.0277778 k( 16) = ( 0.0833333 -0.3312696 0.0000000), wk = 0.0277778 k( 17) = ( 0.0833333 -0.2379542 0.0000000), wk = 0.0277778 k( 18) = ( 0.0833333 -0.1446388 0.0000000), wk = 0.0277778 k( 19) = ( 0.0833333 -0.0513235 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 0.0839838 0.0000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.1772992 0.0000000), wk = 0.0277778 k( 22) = ( 0.1666667 0.2706146 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.3639300 0.0000000), wk = 0.0277778 k( 24) = ( 0.1666667 0.4572453 0.0000000), wk = 0.0277778 k( 25) = ( 0.1666667 0.5505607 0.0000000), wk = 0.0277778 k( 26) = ( 0.1666667 -0.4759084 0.0000000), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3825930 0.0000000), wk = 0.0277778 k( 28) = ( 0.1666667 -0.2892777 0.0000000), wk = 0.0277778 k( 29) = ( 0.1666667 -0.1959623 0.0000000), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1026469 0.0000000), wk = 0.0277778 k( 31) = ( 0.1666667 -0.0093315 0.0000000), wk = 0.0277778 k( 32) = ( 0.2500000 0.1259758 0.0000000), wk = 0.0277778 k( 33) = ( 0.2500000 0.2192911 0.0000000), wk = 0.0277778 k( 34) = ( 0.2500000 0.3126065 0.0000000), wk = 0.0277778 k( 35) = ( 0.2500000 0.4059219 0.0000000), wk = 0.0277778 k( 36) = ( 0.2500000 0.4992372 0.0000000), wk = 0.0277778 k( 37) = ( 0.2500000 0.5925526 0.0000000), wk = 0.0277778 k( 38) = ( 0.2500000 -0.4339165 0.0000000), wk = 0.0277778 k( 39) = ( 0.2500000 -0.3406011 0.0000000), wk = 0.0277778 k( 40) = ( 0.2500000 -0.2472857 0.0000000), wk = 0.0277778 k( 41) = ( 0.2500000 -0.1539704 0.0000000), wk = 0.0277778 k( 42) = ( 0.2500000 -0.0606550 0.0000000), wk = 0.0277778 k( 43) = ( 0.2500000 0.0326604 0.0000000), wk = 0.0277778 k( 44) = ( 0.3333333 0.1679677 0.0000000), wk = 0.0277778 k( 45) = ( 0.3333333 0.2612830 0.0000000), wk = 0.0277778 k( 46) = ( 0.3333333 0.3545984 0.0000000), wk = 0.0277778 k( 47) = ( 0.3333333 0.4479138 0.0000000), wk = 0.0277778 k( 48) = ( 0.3333333 0.5412292 0.0000000), wk = 0.0277778 k( 49) = ( 0.3333333 0.6345445 0.0000000), wk = 0.0277778 k( 50) = ( 0.3333333 -0.3919246 0.0000000), wk = 0.0277778 k( 51) = ( 0.3333333 -0.2986092 0.0000000), wk = 0.0277778 k( 52) = ( 0.3333333 -0.2052938 0.0000000), wk = 0.0277778 k( 53) = ( 0.3333333 -0.1119784 0.0000000), wk = 0.0277778 k( 54) = ( 0.3333333 -0.0186631 0.0000000), wk = 0.0277778 k( 55) = ( 0.3333333 0.0746523 0.0000000), wk = 0.0277778 k( 56) = ( 0.4166667 0.2099596 0.0000000), wk = 0.0277778 k( 57) = ( 0.4166667 0.3032750 0.0000000), wk = 0.0277778 k( 58) = ( 0.4166667 0.3965903 0.0000000), wk = 0.0277778 k( 59) = ( 0.4166667 0.4899057 0.0000000), wk = 0.0277778 k( 60) = ( 0.4166667 0.5832211 0.0000000), wk = 0.0277778 k( 61) = ( 0.4166667 0.6765364 0.0000000), wk = 0.0277778 k( 62) = ( 0.4166667 -0.3499326 0.0000000), wk = 0.0277778 k( 63) = ( 0.4166667 -0.2566173 0.0000000), wk = 0.0277778 k( 64) = ( 0.4166667 -0.1633019 0.0000000), wk = 0.0277778 k( 65) = ( 0.4166667 -0.0699865 0.0000000), wk = 0.0277778 k( 66) = ( 0.4166667 0.0233288 0.0000000), wk = 0.0277778 k( 67) = ( 0.4166667 0.1166442 0.0000000), wk = 0.0277778 k( 68) = ( -0.5000000 -0.2519515 0.0000000), wk = 0.0138889 k( 69) = ( -0.5000000 -0.1586361 0.0000000), wk = 0.0277778 k( 70) = ( -0.5000000 -0.0653208 0.0000000), wk = 0.0277778 k( 71) = ( -0.5000000 0.0279946 0.0000000), wk = 0.0277778 k( 72) = ( -0.5000000 0.1213100 0.0000000), wk = 0.0277778 k( 73) = ( -0.5000000 0.2146254 0.0000000), wk = 0.0277778 k( 74) = ( -0.5000000 -0.8118437 0.0000000), wk = 0.0138889 Dense grid: 19689 G-vectors FFT dimensions: ( 20, 20, 120) Estimated max dynamical RAM per process > 8.59 MB Estimated total dynamical RAM > 51.51 MB Initial potential from superposition of free atoms Check: negative starting charge= -0.000142 starting charge 7.99993, renormalised to 8.00000 negative rho (up, down): 1.423E-04 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.7 secs Self-consistent Calculation iteration # 1 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 10.0 negative rho (up, down): 3.567E-04 0.000E+00 total cpu time spent up to now is 3.7 secs total energy = -22.74195100 Ry Harris-Foulkes estimate = -22.79409140 Ry estimated scf accuracy < 0.09238219 Ry iteration # 2 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 4.0 negative rho (up, down): 4.778E-04 0.000E+00 total cpu time spent up to now is 5.4 secs total energy = -22.75744989 Ry Harris-Foulkes estimate = -22.75821660 Ry estimated scf accuracy < 0.00219491 Ry iteration # 3 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.74E-05, avg # of iterations = 19.8 negative rho (up, down): 5.902E-04 0.000E+00 total cpu time spent up to now is 11.3 secs total energy = -22.76081479 Ry Harris-Foulkes estimate = -22.76111168 Ry estimated scf accuracy < 0.00051903 Ry iteration # 4 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.49E-06, avg # of iterations = 18.4 negative rho (up, down): 6.163E-04 0.000E+00 total cpu time spent up to now is 15.5 secs total energy = -22.76092637 Ry Harris-Foulkes estimate = -22.76104053 Ry estimated scf accuracy < 0.00018461 Ry iteration # 5 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.31E-06, avg # of iterations = 15.5 negative rho (up, down): 6.247E-04 0.000E+00 total cpu time spent up to now is 19.0 secs total energy = -22.76094806 Ry Harris-Foulkes estimate = -22.76095220 Ry estimated scf accuracy < 0.00000578 Ry iteration # 6 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.23E-08, avg # of iterations = 11.2 negative rho (up, down): 6.270E-04 0.000E+00 total cpu time spent up to now is 21.8 secs total energy = -22.76095740 Ry Harris-Foulkes estimate = -22.76095800 Ry estimated scf accuracy < 0.00000175 Ry iteration # 7 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.19E-08, avg # of iterations = 4.9 negative rho (up, down): 6.285E-04 0.000E+00 total cpu time spent up to now is 22.9 secs total energy = -22.76095721 Ry Harris-Foulkes estimate = -22.76095757 Ry estimated scf accuracy < 0.00000067 Ry iteration # 8 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.44E-09, avg # of iterations = 3.3 negative rho (up, down): 6.297E-04 0.000E+00 total cpu time spent up to now is 24.0 secs total energy = -22.76095733 Ry Harris-Foulkes estimate = -22.76095737 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.79E-10, avg # of iterations = 4.1 negative rho (up, down): 6.300E-04 0.000E+00 total cpu time spent up to now is 25.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev): -22.5974 -11.2683 -9.3879 -6.9496 -1.1366 -0.6767 -0.2852 -0.0888 k = 0.0000 0.0933 0.0000 ( 2455 PWs) bands (ev): -22.4643 -11.1123 -9.8700 -7.3174 -0.9597 -0.3655 -0.1022 0.0983 k = 0.0000 0.1866 0.0000 ( 2456 PWs) bands (ev): -22.0670 -11.1159 -10.6484 -8.1154 -0.4219 0.1971 0.4443 0.6571 k = 0.0000 0.2799 0.0000 ( 2457 PWs) bands (ev): -21.4122 -12.7546 -9.8922 -8.9330 0.3296 0.3885 0.5577 1.3709 k = 0.0000 0.3733 0.0000 ( 2470 PWs) bands (ev): -20.5151 -14.4962 -9.5810 -8.8828 -1.4630 0.4102 1.7561 2.6325 k = 0.0000 0.4666 0.0000 ( 2483 PWs) bands (ev): -19.4237 -16.1412 -9.9882 -7.7453 -3.1409 0.3012 3.3535 4.2408 k = 0.0000-0.5599 0.0000 ( 2494 PWs) bands (ev): -18.5782 -17.1781 -10.1264 -7.0601 -4.0175 0.2522 5.2182 5.2633 k = 0.0833 0.0420 0.0000 ( 2455 PWs) bands (ev): -22.4644 -11.1221 -9.5467 -7.7766 -0.9629 -0.1046 -0.0960 0.1063 k = 0.0833 0.1353 0.0000 ( 2459 PWs) bands (ev): -22.2133 -10.8385 -10.2439 -8.5598 -0.6236 0.2407 0.3782 0.5087 k = 0.0833 0.2286 0.0000 ( 2459 PWs) bands (ev): -21.7020 -11.6659 -10.2537 -9.3607 0.0749 0.9482 0.9889 1.1900 k = 0.0833 0.3219 0.0000 ( 2455 PWs) bands (ev): -20.9411 -13.3891 -10.0135 -9.3907 -0.4611 1.0141 1.3111 2.0148 k = 0.0833 0.4153 0.0000 ( 2464 PWs) bands (ev): -19.9557 -15.1282 -10.4498 -8.3083 -2.2078 1.0365 2.5908 3.4204 k = 0.0833 0.5086 0.0000 ( 2483 PWs) bands (ev): -18.8505 -16.6613 -10.6294 -7.2270 -3.6857 0.8930 4.3137 5.1185 k = 0.0833-0.5179 0.0000 ( 2495 PWs) bands (ev): -18.7186 -16.8534 -10.5306 -7.0837 -3.8795 0.8124 4.4965 5.3711 k = 0.0833-0.4246 0.0000 ( 2475 PWs) bands (ev): -19.8212 -15.4504 -10.1469 -8.0994 -2.5582 0.7989 2.7303 3.6228 k = 0.0833-0.3313 0.0000 ( 2463 PWs) bands (ev): -20.8386 -13.8227 -9.4929 -9.2131 -0.8395 0.7472 1.2841 2.1677 k = 0.0833-0.2380 0.0000 ( 2453 PWs) bands (ev): -21.6308 -12.2098 -10.1239 -8.6380 0.1802 0.4425 0.8222 1.0928 k = 0.0833-0.1446 0.0000 ( 2452 PWs) bands (ev): -22.1714 -10.7895 -10.7600 -7.8015 -0.5575 -0.1118 0.3006 0.5039 k = 0.0833-0.0513 0.0000 ( 2430 PWs) bands (ev): -22.4505 -11.0959 -9.7951 -7.4221 -0.9391 -0.3416 -0.0840 0.1155 k = 0.1667 0.0840 0.0000 ( 2456 PWs) bands (ev): -22.0687 -10.6912 -9.9550 -9.5512 -0.4217 0.4299 0.5881 0.6994 k = 0.1667 0.1773 0.0000 ( 2459 PWs) bands (ev): -21.7047 -10.7865 -10.3700 -10.2897 0.0783 0.9038 1.0571 1.2181 k = 0.1667 0.2706 0.0000 ( 2449 PWs) bands (ev): -21.0887 -12.2706 -11.0465 -9.5999 0.1130 0.9345 1.8011 1.9600 k = 0.1667 0.3639 0.0000 ( 2454 PWs) bands (ev): -20.2387 -13.9561 -11.5503 -8.6533 -1.4039 2.0646 2.6191 2.9796 k = 0.1667 0.4572 0.0000 ( 2469 PWs) bands (ev): -19.1986 -15.6076 -11.8031 -7.5332 -2.9804 2.3754 3.7981 4.4102 k = 0.1667 0.5506 0.0000 ( 2481 PWs) bands (ev): -18.2478 -16.8604 -11.7670 -6.6255 -4.1195 2.2036 5.5497 5.8987 k = 0.1667-0.4759 0.0000 ( 2481 PWs) bands (ev): -18.8910 -16.1983 -11.4186 -7.0977 -3.5952 1.9843 4.0730 4.8880 k = 0.1667-0.3826 0.0000 ( 2472 PWs) bands (ev): -19.9916 -14.7990 -10.7532 -8.2385 -2.1222 1.5867 2.4591 3.3407 k = 0.1667-0.2893 0.0000 ( 2460 PWs) bands (ev): -20.9103 -13.3713 -9.8349 -9.2780 -0.5310 0.8059 1.1757 2.0529 k = 0.1667-0.1960 0.0000 ( 2443 PWs) bands (ev): -21.5891 -12.0354 -10.0733 -8.9117 -0.0076 0.2388 0.9063 1.1266 k = 0.1667-0.1026 0.0000 ( 2438 PWs) bands (ev): -22.0119 -10.8766 -10.5829 -8.4597 -0.3446 -0.1354 0.5167 0.7263 k = 0.1667-0.0093 0.0000 ( 2452 PWs) bands (ev): -22.1722 -10.7903 -10.0782 -8.7593 -0.5625 0.2927 0.4593 0.5457 k = 0.2500 0.1260 0.0000 ( 2457 PWs) bands (ev): -21.4228 -11.5810 -10.4193 -10.0033 0.4646 0.7157 0.7360 1.4559 k = 0.2500 0.2193 0.0000 ( 2455 PWs) bands (ev): -20.9582 -12.4072 -11.1817 -9.5074 -0.0492 1.0600 1.2813 2.0348 k = 0.2500 0.3126 0.0000 ( 2454 PWs) bands (ev): -20.2596 -13.2119 -12.3578 -8.7462 -1.1320 2.1066 2.5693 2.9812 k = 0.2500 0.4059 0.0000 ( 2461 PWs) bands (ev): -19.3594 -14.4561 -13.0450 -7.7590 -2.4109 3.3040 4.0140 4.1120 k = 0.2500 0.4992 0.0000 ( 2467 PWs) bands (ev): -18.3390 -15.9213 -13.1421 -6.6417 -3.7614 3.6283 4.9238 5.4099 k = 0.2500 0.5926 0.0000 ( 2476 PWs) bands (ev): -17.8652 -16.6657 -12.8269 -6.0388 -4.4784 3.1078 5.3014 5.6634 k = 0.2500-0.4339 0.0000 ( 2474 PWs) bands (ev): -18.8922 -15.7234 -12.1114 -7.0111 -3.4468 2.1045 3.9963 4.7398 k = 0.2500-0.3406 0.0000 ( 2449 PWs) bands (ev): -19.9169 -14.6088 -11.0857 -8.1400 -2.0655 0.7888 2.5505 3.4148 k = 0.2500-0.2473 0.0000 ( 2441 PWs) bands (ev): -20.7255 -13.4981 -10.0548 -9.0722 -0.7121 -0.2831 1.4279 2.3013 k = 0.2500-0.1540 0.0000 ( 2430 PWs) bands (ev): -21.2876 -12.3928 -9.7427 -9.5219 -0.4851 0.4530 0.6552 1.5278 k = 0.2500-0.0607 0.0000 ( 2443 PWs) bands (ev): -21.5925 -11.3794 -10.1260 -9.7621 0.2252 0.4502 1.0338 1.2786 k = 0.2500 0.0327 0.0000 ( 2453 PWs) bands (ev): -21.6369 -10.8811 -10.2945 -10.2127 0.1809 0.9444 1.1844 1.2950 k = 0.3333 0.1680 0.0000 ( 2470 PWs) bands (ev): -20.5609 -13.5124 -10.8500 -9.1279 -0.7340 0.4996 1.7628 2.6474 k = 0.3333 0.2613 0.0000 ( 2464 PWs) bands (ev): -20.0312 -14.2134 -11.5307 -8.5961 -1.4807 1.0375 2.5806 3.4242 k = 0.3333 0.3546 0.0000 ( 2469 PWs) bands (ev): -19.3164 -14.6982 -12.7332 -7.8473 -2.3206 2.4944 3.7144 4.3689 k = 0.3333 0.4479 0.0000 ( 2467 PWs) bands (ev): -18.4885 -15.1470 -13.8252 -6.9283 -3.2853 4.1156 4.7763 4.9860 k = 0.3333 0.5412 0.0000 ( 2475 PWs) bands (ev): -17.6662 -16.1727 -13.8598 -5.8938 -4.4035 3.7601 4.8356 6.3295 k = 0.3333 0.6345 0.0000 ( 2462 PWs) bands (ev): -17.5965 -16.7044 -13.0961 -5.6223 -4.7753 2.3034 5.2445 5.7605 k = 0.3333-0.3919 0.0000 ( 2464 PWs) bands (ev): -18.6699 -15.9721 -11.9766 -6.7863 -3.6299 0.6669 4.2817 5.0023 k = 0.3333-0.2986 0.0000 ( 2462 PWs) bands (ev): -19.5943 -15.1068 -10.8938 -7.8055 -2.4621 -0.5966 2.9995 3.8596 k = 0.3333-0.2053 0.0000 ( 2460 PWs) bands (ev): -20.2890 -14.1257 -10.3423 -8.6066 -1.3387 -0.9289 2.0414 2.9040 k = 0.3333-0.1120 0.0000 ( 2441 PWs) bands (ev): -20.7354 -13.0794 -10.5890 -9.1506 -0.4221 -0.0488 1.4345 2.2844 k = 0.3333-0.0187 0.0000 ( 2460 PWs) bands (ev): -20.9275 -12.2530 -11.1843 -9.4194 0.0144 1.1698 1.6541 2.0428 k = 0.3333 0.0747 0.0000 ( 2463 PWs) bands (ev): -20.8663 -12.6727 -10.9475 -9.4091 -0.1599 1.1444 1.2996 2.1798 k = 0.4167 0.2100 0.0000 ( 2483 PWs) bands (ev): -19.5990 -15.1461 -11.1377 -8.2490 -2.0800 0.3304 3.3650 4.2304 k = 0.4167 0.3033 0.0000 ( 2483 PWs) bands (ev): -19.1465 -15.5731 -11.6885 -7.8399 -2.5439 0.9111 4.2889 5.0744 k = 0.4167 0.3966 0.0000 ( 2481 PWs) bands (ev): -18.6815 -15.5964 -12.7747 -7.3237 -2.9573 2.4534 5.1197 5.3377 k = 0.4167 0.4899 0.0000 ( 2476 PWs) bands (ev): -18.2843 -15.4114 -13.7631 -6.7496 -3.4370 4.1263 4.6947 4.9160 k = 0.4167 0.5832 0.0000 ( 2462 PWs) bands (ev): -17.8947 -16.0864 -13.4585 -6.1709 -4.0805 2.5182 5.0193 5.9334 k = 0.4167 0.6765 0.0000 ( 2459 PWs) bands (ev): -17.4009 -17.2015 -12.3876 -5.8966 -4.5236 0.6639 5.6765 6.1728 k = 0.4167-0.3499 0.0000 ( 2448 PWs) bands (ev): -18.2193 -16.7350 -11.3454 -6.4788 -4.0313 -0.7655 4.9135 5.6443 k = 0.4167-0.2566 0.0000 ( 2458 PWs) bands (ev): -19.0350 -15.8861 -10.8451 -7.2632 -3.1406 -1.2435 3.8010 4.6312 k = 0.4167-0.1633 0.0000 ( 2462 PWs) bands (ev): -19.6186 -14.8829 -11.1608 -7.9113 -2.2128 -0.4794 3.0104 3.8178 k = 0.4167-0.0700 0.0000 ( 2449 PWs) bands (ev): -19.9588 -13.8623 -11.9408 -8.3428 -1.5157 1.2159 2.5731 3.3538 k = 0.4167 0.0233 0.0000 ( 2472 PWs) bands (ev): -20.0567 -13.6405 -12.0826 -8.5360 -1.3185 2.4605 2.5731 3.4649 k = 0.4167 0.1166 0.0000 ( 2475 PWs) bands (ev): -19.9256 -14.4216 -11.3824 -8.4959 -1.6009 0.9796 2.7448 3.6013 k =-0.5000-0.2520 0.0000 ( 2494 PWs) bands (ev): -19.0400 -15.9334 -11.2381 -7.8218 -2.6768 0.2658 5.0815 5.4541 k =-0.5000-0.1586 0.0000 ( 2495 PWs) bands (ev): -19.0790 -15.6745 -11.6378 -7.7893 -2.6039 0.8847 4.5053 5.2682 k =-0.5000-0.0653 0.0000 ( 2481 PWs) bands (ev): -19.1183 -15.0370 -12.5616 -7.6722 -2.4993 2.4873 4.0603 4.9694 k =-0.5000 0.0280 0.0000 ( 2474 PWs) bands (ev): -19.0366 -14.7007 -13.1226 -7.4321 -2.6381 2.8648 4.0717 4.6005 k =-0.5000 0.1213 0.0000 ( 2464 PWs) bands (ev): -18.7636 -15.5666 -12.3582 -7.0496 -3.1708 0.8487 4.3220 4.8331 k =-0.5000 0.2146 0.0000 ( 2448 PWs) bands (ev): -18.2724 -16.6238 -11.4247 -6.5799 -3.8803 -0.7294 4.9378 5.5592 k =-0.5000-0.8118 0.0000 ( 2430 PWs) bands (ev): -17.6436 -17.4564 -11.0138 -6.3064 -4.2616 -1.3539 5.8104 5.9432 the Fermi energy is -5.3420 ev ! total energy = -22.76095737 Ry Harris-Foulkes estimate = -22.76095737 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 39.24271423 Ry hartree contribution = -19.23541858 Ry xc contribution = -6.59178583 Ry ewald contribution = -36.17669235 Ry smearing contrib. (-TS) = 0.00022517 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.07441092 -0.03985850 0.00000000 atom 2 type 1 force = 0.07441092 0.03985850 0.00000000 Total force = 0.119379 Total SCF correction = 0.000007 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -102.58 -0.00087326 -0.00016766 0.00000000 -128.46 -24.66 0.00 -0.00016766 -0.00121863 0.00000000 -24.66 -179.27 0.00 0.00000000 0.00000000 0.00000000 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -22.7609573681 Ry new trust radius = 0.1597999193 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 640.16635 a.u.^3 ( 94.86286 Ang^3 ) density = 0.42049 g/cm^3 CELL_PARAMETERS (angstrom) 2.588121375 -0.011090368 0.000000000 -1.174558639 2.295856523 0.000000000 0.000000000 0.000000000 16.000000000 ATOMIC_POSITIONS (angstrom) C -0.038428503 -0.020284569 0.000000000 C 0.032025475 1.501347435 0.000000000 Writing output data file graphene_bc1_vc-relax.save Check: negative starting charge= -0.000142 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000225 negative rho (up, down): 7.086E-04 0.000E+00 extrapolated charge 7.56430, renormalised to 8.00000 total cpu time spent up to now is 25.9 secs Self-consistent Calculation iteration # 1 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 20.0 negative rho (up, down): 7.230E-04 0.000E+00 total cpu time spent up to now is 31.9 secs total energy = -22.74101337 Ry Harris-Foulkes estimate = -20.23789470 Ry estimated scf accuracy < 0.03490151 Ry iteration # 2 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.36E-04, avg # of iterations = 18.3 negative rho (up, down): 5.930E-04 0.000E+00 total cpu time spent up to now is 34.9 secs total energy = -22.80744754 Ry Harris-Foulkes estimate = -22.82028216 Ry estimated scf accuracy < 0.02986694 Ry iteration # 3 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.73E-04, avg # of iterations = 7.1 negative rho (up, down): 4.994E-04 0.000E+00 total cpu time spent up to now is 36.2 secs total energy = -22.80290883 Ry Harris-Foulkes estimate = -22.80856120 Ry estimated scf accuracy < 0.00904169 Ry iteration # 4 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.13E-04, avg # of iterations = 4.8 negative rho (up, down): 4.812E-04 0.000E+00 total cpu time spent up to now is 37.5 secs total energy = -22.80556776 Ry Harris-Foulkes estimate = -22.80557543 Ry estimated scf accuracy < 0.00003227 Ry iteration # 5 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.03E-07, avg # of iterations = 17.0 negative rho (up, down): 4.668E-04 0.000E+00 total cpu time spent up to now is 41.2 secs total energy = -22.80582548 Ry Harris-Foulkes estimate = -22.80582616 Ry estimated scf accuracy < 0.00000390 Ry iteration # 6 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.88E-08, avg # of iterations = 8.6 negative rho (up, down): 4.597E-04 0.000E+00 total cpu time spent up to now is 42.7 secs total energy = -22.80582588 Ry Harris-Foulkes estimate = -22.80582666 Ry estimated scf accuracy < 0.00000165 Ry iteration # 7 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.06E-08, avg # of iterations = 4.8 negative rho (up, down): 4.593E-04 0.000E+00 total cpu time spent up to now is 44.0 secs total energy = -22.80582645 Ry Harris-Foulkes estimate = -22.80582652 Ry estimated scf accuracy < 0.00000030 Ry iteration # 8 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.80E-09, avg # of iterations = 3.5 negative rho (up, down): 4.586E-04 0.000E+00 total cpu time spent up to now is 45.1 secs total energy = -22.80582637 Ry Harris-Foulkes estimate = -22.80582650 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.37E-09, avg # of iterations = 3.3 negative rho (up, down): 4.586E-04 0.000E+00 total cpu time spent up to now is 46.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev): -22.9757 -11.5281 -8.1801 -7.9538 -1.1596 -0.2660 -0.0622 1.4864 k = 0.0004 0.0962 0.0000 ( 2455 PWs) bands (ev): -22.8329 -11.3621 -8.7903 -8.2272 -0.9669 -0.0715 0.1346 1.8029 k = 0.0008 0.1925 0.0000 ( 2456 PWs) bands (ev): -22.4062 -10.8692 -10.3101 -8.8513 -0.3885 0.5095 0.7258 2.0131 k = 0.0012 0.2887 0.0000 ( 2457 PWs) bands (ev): -21.7023 -12.2084 -10.0682 -9.5531 0.5727 0.9993 1.5272 1.7006 k = 0.0016 0.3850 0.0000 ( 2470 PWs) bands (ev): -20.7370 -14.1617 -10.1451 -9.0073 -0.8542 1.5309 1.9343 3.0946 k = 0.0021 0.4812 0.0000 ( 2483 PWs) bands (ev): -19.5622 -15.9722 -10.5296 -7.8376 -2.5945 1.3206 3.6292 4.8661 k =-0.0025-0.5775 0.0000 ( 2494 PWs) bands (ev): -18.6581 -17.0944 -10.6620 -7.1684 -3.4666 1.2410 5.5908 5.7196 k = 0.0854 0.0437 0.0000 ( 2455 PWs) bands (ev): -22.8339 -11.3645 -8.6130 -8.4160 -0.9686 -0.0730 0.1329 1.7856 k = 0.0858 0.1399 0.0000 ( 2459 PWs) bands (ev): -22.5617 -11.0514 -9.5433 -9.0213 -0.6005 0.2983 0.5099 2.1678 k = 0.0862 0.2362 0.0000 ( 2459 PWs) bands (ev): -22.0091 -11.1444 -10.4188 -9.7996 0.1523 1.0517 1.2810 1.7814 k = 0.0866 0.3324 0.0000 ( 2455 PWs) bands (ev): -21.1863 -13.0363 -10.4686 -9.4948 0.0494 1.2825 2.2020 2.3704 k = 0.0870 0.4287 0.0000 ( 2464 PWs) bands (ev): -20.1194 -14.9251 -10.9339 -8.3550 -1.7505 2.1097 2.8179 4.0067 k = 0.0874 0.5249 0.0000 ( 2483 PWs) bands (ev): -18.9275 -16.5685 -11.1484 -7.2755 -3.2087 1.9360 4.6489 5.5158 k = 0.0829-0.5338 0.0000 ( 2495 PWs) bands (ev): -18.8230 -16.7072 -11.0924 -7.2003 -3.2983 1.8983 4.8427 5.7031 k = 0.0833-0.4376 0.0000 ( 2475 PWs) bands (ev): -20.0067 -15.1410 -10.7677 -8.2342 -1.9059 2.0193 2.9550 4.1618 k = 0.0837-0.3413 0.0000 ( 2463 PWs) bands (ev): -21.0972 -13.2975 -10.2014 -9.3871 -0.0931 1.4096 2.2754 2.5705 k = 0.0841-0.2451 0.0000 ( 2453 PWs) bands (ev): -21.9456 -11.4344 -10.3378 -9.4668 0.2401 1.1237 1.3677 1.7104 k = 0.0846-0.1488 0.0000 ( 2452 PWs) bands (ev): -22.5239 -11.0017 -9.7828 -8.7384 -0.5479 0.3490 0.5617 2.1376 k = 0.0850-0.0526 0.0000 ( 2430 PWs) bands (ev): -22.8213 -11.3478 -8.6697 -8.3442 -0.9510 -0.0562 0.1502 1.7788 k = 0.1708 0.0874 0.0000 ( 2456 PWs) bands (ev): -22.4104 -10.8793 -10.1910 -8.9918 -0.3946 0.5020 0.7200 2.0641 k = 0.1712 0.1836 0.0000 ( 2459 PWs) bands (ev): -22.0124 -11.0840 -10.4269 -9.8669 0.1481 1.0425 1.2770 1.7959 k = 0.1716 0.2799 0.0000 ( 2449 PWs) bands (ev): -21.3406 -12.2063 -11.0950 -9.6682 0.4486 1.0733 2.2281 3.6217 k = 0.1720 0.3761 0.0000 ( 2454 PWs) bands (ev): -20.4119 -13.7896 -11.9022 -8.6437 -1.1118 2.3669 3.5581 3.9136 k = 0.1724 0.4724 0.0000 ( 2469 PWs) bands (ev): -19.2737 -15.4989 -12.2834 -7.4693 -2.6797 3.6119 4.0948 4.7890 k = 0.1728 0.5686 0.0000 ( 2481 PWs) bands (ev): -18.2801 -16.7486 -12.3401 -6.6545 -3.6524 3.5304 5.8602 5.9766 k = 0.1683-0.4901 0.0000 ( 2481 PWs) bands (ev): -19.0310 -15.8883 -12.0880 -7.2346 -2.9439 3.5532 4.3750 5.1230 k = 0.1687-0.3939 0.0000 ( 2472 PWs) bands (ev): -20.2064 -14.2762 -11.5311 -8.4036 -1.3756 2.6506 3.6986 3.8475 k = 0.1691-0.2976 0.0000 ( 2460 PWs) bands (ev): -21.1868 -12.6443 -10.6993 -9.4746 0.2867 1.2807 2.4331 2.7996 k = 0.1695-0.2014 0.0000 ( 2443 PWs) bands (ev): -21.9106 -11.1912 -10.2936 -9.7670 0.2865 1.4134 1.5608 1.7566 k = 0.1699-0.1051 0.0000 ( 2438 PWs) bands (ev): -22.3597 -10.8118 -10.0299 -9.1630 -0.3260 0.5724 0.7880 1.2889 k = 0.1703-0.0089 0.0000 ( 2452 PWs) bands (ev): -22.5270 -11.0090 -9.6022 -8.9419 -0.5527 0.3440 0.5572 2.1369 k = 0.2561 0.1310 0.0000 ( 2457 PWs) bands (ev): -21.7126 -12.1264 -10.0928 -9.6518 0.5599 1.0131 1.5383 1.6920 k = 0.2566 0.2273 0.0000 ( 2455 PWs) bands (ev): -21.1965 -12.9831 -10.5245 -9.5194 0.0757 1.2727 2.1972 2.4003 k = 0.2570 0.3235 0.0000 ( 2454 PWs) bands (ev): -20.4197 -13.7535 -11.9347 -8.6622 -1.0903 2.3619 3.5565 4.0025 k = 0.2574 0.4198 0.0000 ( 2461 PWs) bands (ev): -19.4122 -14.6296 -13.2025 -7.5739 -2.3826 3.7862 4.5027 5.0599 k = 0.2578 0.5160 0.0000 ( 2467 PWs) bands (ev): -18.2706 -15.9088 -13.6768 -6.4143 -3.6516 5.1547 5.2717 5.8703 k = 0.2582 0.6123 0.0000 ( 2476 PWs) bands (ev): -17.9265 -16.3709 -13.5455 -6.1164 -3.9466 5.1222 5.4302 6.0634 k = 0.2537-0.4465 0.0000 ( 2474 PWs) bands (ev): -19.0550 -15.2200 -12.9324 -7.1731 -2.7476 4.0347 4.2801 4.9060 k = 0.2541-0.3502 0.0000 ( 2449 PWs) bands (ev): -20.1428 -14.0343 -11.8809 -8.3185 -1.3146 2.2932 2.7258 3.9241 k = 0.2545-0.2540 0.0000 ( 2441 PWs) bands (ev): -21.0014 -12.9333 -10.7310 -9.2642 0.0400 0.9715 1.5321 2.6913 k = 0.2549-0.1577 0.0000 ( 2430 PWs) bands (ev): -21.5968 -11.8627 -10.0303 -9.9369 0.6431 0.7246 1.1519 1.6369 k = 0.2553-0.0615 0.0000 ( 2443 PWs) bands (ev): -21.9161 -11.0524 -10.3059 -9.9249 0.2784 1.1765 1.4048 1.5845 k = 0.2557 0.0348 0.0000 ( 2453 PWs) bands (ev): -21.9545 -11.2970 -10.3582 -9.6304 0.2283 1.1055 1.3559 1.7561 k = 0.3415 0.1747 0.0000 ( 2470 PWs) bands (ev): -20.7589 -14.0933 -10.2148 -9.0576 -0.7922 1.6272 1.9206 3.0729 k = 0.3419 0.2710 0.0000 ( 2464 PWs) bands (ev): -20.1447 -14.8666 -10.9801 -8.4117 -1.6850 2.2170 2.7991 3.9899 k = 0.3423 0.3672 0.0000 ( 2469 PWs) bands (ev): -19.3039 -15.4345 -12.3244 -7.5300 -2.6086 3.7347 4.0850 4.7791 k = 0.3428 0.4635 0.0000 ( 2467 PWs) bands (ev): -18.3072 -15.8303 -13.7222 -6.4734 -3.5832 5.2466 5.2615 5.9279 k = 0.3432 0.5597 0.0000 ( 2475 PWs) bands (ev): -17.3342 -16.4408 -14.3753 -5.3340 -4.6461 5.1124 5.4051 7.1100 k = 0.3436 0.6560 0.0000 ( 2462 PWs) bands (ev): -17.6981 -16.3836 -13.7864 -5.8425 -4.1171 3.8496 5.3683 6.1945 k = 0.3390-0.4028 0.0000 ( 2464 PWs) bands (ev): -18.8399 -15.6518 -12.5900 -6.9783 -2.9501 1.9657 4.5517 5.1869 k = 0.3395-0.3065 0.0000 ( 2462 PWs) bands (ev): -19.8124 -14.8150 -11.4008 -7.9808 -1.8038 0.5384 3.1789 4.3909 k = 0.3399-0.2103 0.0000 ( 2460 PWs) bands (ev): -20.5436 -13.8438 -10.7414 -8.7648 -0.7355 0.1240 2.1630 3.3396 k = 0.3403-0.1140 0.0000 ( 2441 PWs) bands (ev): -21.0097 -12.8541 -10.8199 -9.2813 0.0792 0.9918 1.5243 2.6820 k = 0.3407-0.0178 0.0000 ( 2460 PWs) bands (ev): -21.2010 -12.4871 -10.8720 -9.5055 0.3498 1.2635 2.4160 2.8411 k = 0.3411 0.0785 0.0000 ( 2463 PWs) bands (ev): -21.1158 -13.1969 -10.3146 -9.4289 -0.0294 1.3882 2.3117 2.3803 k = 0.4269 0.2184 0.0000 ( 2483 PWs) bands (ev): -19.6125 -15.8881 -10.5829 -7.9350 -2.4823 1.4371 3.5967 4.8308 k = 0.4273 0.3147 0.0000 ( 2483 PWs) bands (ev): -19.0023 -16.4623 -11.1939 -7.3937 -3.0758 2.0587 4.6160 5.4915 k = 0.4277 0.4109 0.0000 ( 2481 PWs) bands (ev): -18.3944 -16.5896 -12.3955 -6.7909 -3.4957 3.6854 5.7974 5.9445 k = 0.4281 0.5072 0.0000 ( 2476 PWs) bands (ev): -18.0350 -16.1851 -13.6312 -6.2513 -3.7892 5.3658 5.3859 5.9591 k = 0.4286 0.6034 0.0000 ( 2462 PWs) bands (ev): -17.7719 -16.2593 -13.8417 -5.9241 -4.0218 3.8727 5.3352 6.1595 k = 0.4290 0.6996 0.0000 ( 2459 PWs) bands (ev): -17.5573 -17.0536 -12.8302 -6.0870 -3.9392 1.8595 5.9261 6.6189 k = 0.4244-0.3591 0.0000 ( 2448 PWs) bands (ev): -18.3891 -16.6186 -11.7440 -6.7131 -3.3835 0.3147 5.1969 5.9009 k = 0.4248-0.2628 0.0000 ( 2458 PWs) bands (ev): -19.2233 -15.7763 -11.1960 -7.4230 -2.5821 -0.2148 4.0043 4.8722 k = 0.4253-0.1666 0.0000 ( 2462 PWs) bands (ev): -19.8243 -14.7707 -11.4438 -8.0018 -1.7662 0.5530 3.1667 4.3794 k = 0.4257-0.0703 0.0000 ( 2449 PWs) bands (ev): -20.1640 -13.9008 -12.0132 -8.3597 -1.2396 2.3261 2.7080 3.5572 k = 0.4261 0.0259 0.0000 ( 2472 PWs) bands (ev): -20.2357 -14.1454 -11.6569 -8.4636 -1.2807 2.6212 3.8149 3.9142 k = 0.4265 0.1222 0.0000 ( 2475 PWs) bands (ev): -20.0445 -15.0500 -10.8447 -8.3125 -1.8044 2.1421 2.9245 4.1283 k =-0.5123-0.2621 0.0000 ( 2494 PWs) bands (ev): -18.7803 -16.9424 -10.7100 -7.3148 -3.3047 1.3616 5.5205 5.7018 k =-0.5119-0.1658 0.0000 ( 2495 PWs) bands (ev): -18.9167 -16.5760 -11.1476 -7.3350 -3.1437 2.0260 4.7957 5.6553 k =-0.5115-0.0696 0.0000 ( 2481 PWs) bands (ev): -19.0948 -15.7587 -12.1705 -7.3430 -2.8058 3.7226 4.3302 5.6005 k =-0.5110 0.0267 0.0000 ( 2474 PWs) bands (ev): -19.1005 -15.0616 -13.0598 -7.2512 -2.6367 4.0953 4.2793 4.8514 k =-0.5106 0.1229 0.0000 ( 2464 PWs) bands (ev): -18.8713 -15.5704 -12.6500 -7.0249 -2.8823 1.9850 4.5260 5.1419 k =-0.5102 0.2192 0.0000 ( 2448 PWs) bands (ev): -18.4055 -16.5929 -11.7569 -6.7291 -3.3615 0.3198 5.1821 5.8767 k =-0.5148-0.8396 0.0000 ( 2430 PWs) bands (ev): -17.9270 -17.2847 -11.3514 -6.5730 -3.6133 -0.3303 6.1894 6.1927 the Fermi energy is -4.9909 ev ! total energy = -22.80582641 Ry Harris-Foulkes estimate = -22.80582642 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 41.39096580 Ry hartree contribution = -20.27673687 Ry xc contribution = -6.68219863 Ry ewald contribution = -37.23794357 Ry smearing contrib. (-TS) = 0.00008686 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00793384 -0.00652565 0.00000000 atom 2 type 1 force = 0.00793384 0.00652565 0.00000000 Total force = 0.014528 Total SCF correction = 0.000009 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -88.92 -0.00081266 -0.00021560 0.00000000 -119.55 -31.72 0.00 -0.00021560 -0.00100067 0.00000000 -31.72 -147.20 0.00 0.00000000 0.00000000 0.00000000 0.00 0.00 0.00 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -22.7609573681 Ry enthalpy new = -22.8058264135 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1767386516 bohr new conv_thr = 0.0000000008 Ry new unit-cell volume = 601.81779 a.u.^3 ( 89.18019 Ang^3 ) density = 0.44728 g/cm^3 CELL_PARAMETERS (angstrom) 2.519609922 -0.028216333 0.000000000 -1.159084106 2.225133038 0.000000000 0.000000000 0.000000000 16.000000000 ATOMIC_POSITIONS (angstrom) C -0.052506891 -0.028272881 0.000000000 C 0.036176334 1.458630023 0.000000000 Writing output data file graphene_bc1_vc-relax.save Check: negative starting charge= -0.000225 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000315 negative rho (up, down): 5.538E-04 0.000E+00 extrapolated charge 7.49023, renormalised to 8.00000 total cpu time spent up to now is 46.8 secs Self-consistent Calculation iteration # 1 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 20.0 negative rho (up, down): 5.501E-04 0.000E+00 total cpu time spent up to now is 52.1 secs total energy = -22.74688490 Ry Harris-Foulkes estimate = -19.70003532 Ry estimated scf accuracy < 0.04850115 Ry iteration # 2 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.06E-04, avg # of iterations = 18.1 negative rho (up, down): 4.177E-04 0.000E+00 total cpu time spent up to now is 55.1 secs total energy = -22.83809908 Ry Harris-Foulkes estimate = -22.85568879 Ry estimated scf accuracy < 0.04053673 Ry iteration # 3 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.07E-04, avg # of iterations = 8.3 negative rho (up, down): 3.370E-04 0.000E+00 total cpu time spent up to now is 56.6 secs total energy = -22.83291995 Ry Harris-Foulkes estimate = -22.83971561 Ry estimated scf accuracy < 0.01192903 Ry iteration # 4 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.49E-04, avg # of iterations = 5.4 negative rho (up, down): 3.115E-04 0.000E+00 total cpu time spent up to now is 57.9 secs total energy = -22.83540798 Ry Harris-Foulkes estimate = -22.83555090 Ry estimated scf accuracy < 0.00025719 Ry iteration # 5 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.21E-06, avg # of iterations = 16.5 negative rho (up, down): 3.043E-04 0.000E+00 total cpu time spent up to now is 61.2 secs total energy = -22.83606013 Ry Harris-Foulkes estimate = -22.83607299 Ry estimated scf accuracy < 0.00002383 Ry iteration # 6 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.98E-07, avg # of iterations = 9.8 negative rho (up, down): 2.949E-04 0.000E+00 total cpu time spent up to now is 63.1 secs total energy = -22.83606342 Ry Harris-Foulkes estimate = -22.83607810 Ry estimated scf accuracy < 0.00002514 Ry iteration # 7 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.98E-07, avg # of iterations = 3.6 negative rho (up, down): 2.943E-04 0.000E+00 total cpu time spent up to now is 64.2 secs total energy = -22.83606570 Ry Harris-Foulkes estimate = -22.83606611 Ry estimated scf accuracy < 0.00000095 Ry iteration # 8 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.18E-08, avg # of iterations = 6.1 negative rho (up, down): 2.940E-04 0.000E+00 total cpu time spent up to now is 65.8 secs total energy = -22.83606765 Ry Harris-Foulkes estimate = -22.83606774 Ry estimated scf accuracy < 0.00000030 Ry iteration # 9 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.72E-09, avg # of iterations = 2.2 negative rho (up, down): 2.932E-04 0.000E+00 total cpu time spent up to now is 66.7 secs total energy = -22.83606760 Ry Harris-Foulkes estimate = -22.83606767 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 3.2 negative rho (up, down): 2.932E-04 0.000E+00 total cpu time spent up to now is 67.9 secs total energy = -22.83606764 Ry Harris-Foulkes estimate = -22.83606764 Ry estimated scf accuracy < 2.7E-09 Ry iteration # 11 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.33E-11, avg # of iterations = 4.9 negative rho (up, down): 2.932E-04 0.000E+00 total cpu time spent up to now is 69.3 secs total energy = -22.83606764 Ry Harris-Foulkes estimate = -22.83606764 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 12 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 1.0 negative rho (up, down): 2.932E-04 0.000E+00 total cpu time spent up to now is 70.1 secs total energy = -22.83606764 Ry Harris-Foulkes estimate = -22.83606764 Ry estimated scf accuracy < 1.3E-09 Ry iteration # 13 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 2.7 negative rho (up, down): 2.931E-04 0.000E+00 total cpu time spent up to now is 71.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev): -23.4488 -11.8680 -8.2292 -7.4606 -1.1734 -0.2428 -0.0231 1.6389 k = 0.0011 0.0997 0.0000 ( 2455 PWs) bands (ev): -23.2958 -11.6883 -8.6106 -8.0182 -0.9670 -0.0340 0.1884 1.8458 k = 0.0022 0.1993 0.0000 ( 2456 PWs) bands (ev): -22.8387 -11.1548 -9.9882 -8.9245 -0.3472 0.5903 0.8232 2.4620 k = 0.0033 0.2990 0.0000 ( 2457 PWs) bands (ev): -22.0838 -11.9805 -10.2880 -9.7110 0.6836 1.5461 1.8798 1.9848 k = 0.0045 0.3987 0.0000 ( 2470 PWs) bands (ev): -21.0459 -14.0679 -10.3520 -9.1410 -0.1889 2.0943 2.4281 3.1076 k = 0.0056 0.4984 0.0000 ( 2483 PWs) bands (ev): -19.7712 -16.0213 -10.7661 -7.8810 -2.0822 2.1753 3.9685 5.2687 k =-0.0067-0.5980 0.0000 ( 2494 PWs) bands (ev): -18.7440 -17.2818 -10.9086 -7.1671 -3.0223 2.1000 6.0789 6.2329 k = 0.0880 0.0459 0.0000 ( 2455 PWs) bands (ev): -23.2978 -11.6875 -8.8346 -7.7755 -0.9685 -0.0354 0.1866 1.8444 k = 0.0891 0.1455 0.0000 ( 2459 PWs) bands (ev): -23.0029 -11.3403 -9.6315 -8.6023 -0.5686 0.3693 0.5969 2.2479 k = 0.0903 0.2452 0.0000 ( 2459 PWs) bands (ev): -22.4068 -11.0319 -10.6473 -9.7446 0.2445 1.1842 1.4308 2.6239 k = 0.0914 0.3449 0.0000 ( 2455 PWs) bands (ev): -21.5195 -12.9411 -10.5851 -9.6399 0.7230 1.4655 2.4375 2.6850 k = 0.0925 0.4445 0.0000 ( 2464 PWs) bands (ev): -20.3650 -14.9333 -11.1322 -8.4041 -1.2272 2.9539 3.1604 4.3712 k = 0.0936 0.5442 0.0000 ( 2483 PWs) bands (ev): -19.0548 -16.7044 -11.3932 -7.2568 -2.7762 2.8259 5.0899 6.0168 k = 0.0813-0.5522 0.0000 ( 2495 PWs) bands (ev): -18.9711 -16.8058 -11.3609 -7.2180 -2.8104 2.7815 5.2441 6.1369 k = 0.0824-0.4525 0.0000 ( 2475 PWs) bands (ev): -20.2770 -15.0690 -11.0437 -8.3385 -1.2725 2.8621 3.2379 4.4869 k = 0.0836-0.3528 0.0000 ( 2463 PWs) bands (ev): -21.4492 -13.0622 -10.4756 -9.5791 0.7114 1.5569 2.5295 2.7719 k = 0.0847-0.2532 0.0000 ( 2453 PWs) bands (ev): -22.3563 -11.0306 -10.6004 -9.7385 0.3099 1.2439 1.4954 2.6641 k = 0.0858-0.1535 0.0000 ( 2452 PWs) bands (ev): -22.9725 -11.3111 -9.2296 -9.0035 -0.5291 0.4065 0.6359 2.2822 k = 0.0869-0.0538 0.0000 ( 2430 PWs) bands (ev): -23.2877 -11.6776 -8.6222 -7.9942 -0.9550 -0.0227 0.1999 1.8577 k = 0.1760 0.0917 0.0000 ( 2456 PWs) bands (ev): -22.8465 -11.1510 -10.3536 -8.5067 -0.3539 0.5853 0.8163 2.4581 k = 0.1772 0.1914 0.0000 ( 2459 PWs) bands (ev): -22.4126 -11.2649 -10.6435 -9.4755 0.2389 1.1826 1.4253 2.5647 k = 0.1783 0.2910 0.0000 ( 2449 PWs) bands (ev): -21.6836 -12.3308 -10.9299 -9.8043 1.0793 1.2429 2.1877 2.4580 k = 0.1794 0.3907 0.0000 ( 2454 PWs) bands (ev): -20.6756 -13.8189 -12.0184 -8.6804 -0.6176 2.6479 3.9114 4.9244 k = 0.1805 0.4904 0.0000 ( 2469 PWs) bands (ev): -19.4337 -15.5810 -12.5263 -7.4112 -2.2868 4.4078 4.7012 5.2550 k = 0.1816 0.5901 0.0000 ( 2481 PWs) bands (ev): -18.3489 -16.8901 -12.6481 -6.6044 -3.2282 4.5284 6.4291 6.4447 k = 0.1693-0.5063 0.0000 ( 2481 PWs) bands (ev): -19.2484 -15.8234 -12.4417 -7.2929 -2.3607 4.4983 4.7397 5.4607 k = 0.1705-0.4067 0.0000 ( 2472 PWs) bands (ev): -20.5165 -14.0237 -11.9254 -8.5519 -0.6364 2.8581 3.7715 4.1160 k = 0.1716-0.3070 0.0000 ( 2460 PWs) bands (ev): -21.5628 -12.2255 -11.1071 -9.6966 1.1633 1.3992 2.3372 2.6125 k = 0.1727-0.2073 0.0000 ( 2443 PWs) bands (ev): -22.3318 -10.7719 -10.5675 -10.0280 0.3430 1.2828 1.5282 2.5785 k = 0.1738-0.1076 0.0000 ( 2438 PWs) bands (ev): -22.8062 -11.1120 -9.8427 -9.0719 -0.3017 0.6356 0.8680 2.5092 k = 0.1749-0.0080 0.0000 ( 2452 PWs) bands (ev): -22.9784 -11.3087 -9.7333 -8.4681 -0.5338 0.4025 0.6306 2.2783 k = 0.2641 0.1376 0.0000 ( 2457 PWs) bands (ev): -22.1006 -12.2929 -10.2755 -9.3152 0.6677 1.5281 1.8286 1.8646 k = 0.2652 0.2372 0.0000 ( 2455 PWs) bands (ev): -21.5337 -13.2008 -10.2558 -9.6239 0.5898 1.4501 2.4166 2.6714 k = 0.2663 0.3369 0.0000 ( 2454 PWs) bands (ev): -20.6831 -14.0081 -11.7954 -8.6646 -0.7037 2.6372 3.5698 3.9019 k = 0.2674 0.4366 0.0000 ( 2461 PWs) bands (ev): -19.5771 -14.8269 -13.3009 -7.4613 -2.0929 4.2012 4.9582 5.5490 k = 0.2685 0.5362 0.0000 ( 2467 PWs) bands (ev): -18.3177 -16.0337 -14.0158 -6.2314 -3.3868 5.7018 6.0165 6.7396 k = 0.2697 0.6359 0.0000 ( 2476 PWs) bands (ev): -18.0696 -16.2940 -14.0014 -6.1049 -3.4575 5.7352 6.4452 6.7210 k = 0.2574-0.4605 0.0000 ( 2474 PWs) bands (ev): -19.3139 -14.9535 -13.4339 -7.2706 -2.1075 4.5580 5.1862 5.5398 k = 0.2585-0.3608 0.0000 ( 2449 PWs) bands (ev): -20.4726 -13.7831 -12.2367 -8.4886 -0.5805 2.9065 3.5913 4.1791 k = 0.2596-0.2611 0.0000 ( 2441 PWs) bands (ev): -21.3826 -12.7634 -10.8780 -9.4873 0.8351 1.6377 2.1659 2.8654 k = 0.2607-0.1615 0.0000 ( 2430 PWs) bands (ev): -22.0099 -11.7496 -10.1899 -10.0127 0.7828 1.7026 1.7973 1.9920 k = 0.2618-0.0618 0.0000 ( 2443 PWs) bands (ev): -22.3414 -11.0765 -10.5628 -9.7001 0.3352 1.2763 1.5201 2.6472 k = 0.2630 0.0379 0.0000 ( 2453 PWs) bands (ev): -22.3716 -11.4235 -10.5918 -9.2860 0.2964 1.2355 1.4814 2.5231 k = 0.3521 0.1834 0.0000 ( 2470 PWs) bands (ev): -21.0724 -14.3231 -9.9879 -9.1050 -0.4113 2.0817 2.7317 3.3402 k = 0.3532 0.2831 0.0000 ( 2464 PWs) bands (ev): -20.3853 -15.1691 -10.8044 -8.3530 -1.4479 3.0209 3.3670 4.3448 k = 0.3543 0.3828 0.0000 ( 2469 PWs) bands (ev): -19.4397 -15.8057 -12.2526 -7.3423 -2.4862 4.3819 5.0125 5.2495 k = 0.3554 0.4824 0.0000 ( 2467 PWs) bands (ev): -18.2984 -16.2345 -13.8177 -6.1473 -3.5399 5.7517 5.9815 7.0286 k = 0.3566 0.5821 0.0000 ( 2475 PWs) bands (ev): -17.2043 -16.6958 -14.7683 -4.9595 -4.5813 5.4671 6.8293 7.7756 k = 0.3577 0.6818 0.0000 ( 2462 PWs) bands (ev): -17.9180 -16.2664 -14.1957 -5.9199 -3.5636 5.3764 5.6830 6.6249 k = 0.3454-0.4146 0.0000 ( 2464 PWs) bands (ev): -19.1181 -15.6204 -12.8213 -7.1054 -2.3523 3.3389 4.8404 5.4965 k = 0.3465-0.3150 0.0000 ( 2462 PWs) bands (ev): -20.1425 -14.8195 -11.4951 -8.1498 -1.1805 1.7964 3.3796 4.6515 k = 0.3476-0.2153 0.0000 ( 2460 PWs) bands (ev): -20.9107 -13.8456 -10.7510 -8.9594 -0.0839 1.3373 2.3089 3.2589 k = 0.3487-0.1156 0.0000 ( 2441 PWs) bands (ev): -21.3951 -12.8589 -10.7661 -9.4794 0.7573 1.6317 2.2464 2.8571 k = 0.3499-0.0159 0.0000 ( 2460 PWs) bands (ev): -21.5846 -12.5819 -10.7037 -9.6814 1.0026 1.3786 2.3207 2.5918 k = 0.3510 0.0837 0.0000 ( 2463 PWs) bands (ev): -21.4758 -13.3583 -10.0932 -9.5549 0.5062 1.5309 2.4980 2.7503 k = 0.4401 0.2293 0.0000 ( 2483 PWs) bands (ev): -19.7953 -16.2499 -10.4215 -7.7838 -2.3905 2.4847 3.9200 5.2232 k = 0.4412 0.3289 0.0000 ( 2483 PWs) bands (ev): -19.0457 -16.9563 -11.0710 -7.1159 -3.1162 3.1346 5.0475 5.9900 k = 0.4423 0.4286 0.0000 ( 2481 PWs) bands (ev): -18.2722 -17.2049 -12.3604 -6.4248 -3.5775 4.8455 6.4439 6.5242 k = 0.4435 0.5283 0.0000 ( 2476 PWs) bands (ev): -18.0422 -16.5616 -13.7385 -5.9417 -3.7370 5.8434 6.4316 6.6852 k = 0.4446 0.6279 0.0000 ( 2462 PWs) bands (ev): -17.9269 -16.3486 -14.0985 -5.8472 -3.6846 5.3984 5.7383 6.5201 k = 0.4457 0.7276 0.0000 ( 2459 PWs) bands (ev): -17.8510 -17.0879 -12.9910 -6.1990 -3.4207 3.2617 6.3714 6.9782 k = 0.4334-0.3688 0.0000 ( 2448 PWs) bands (ev): -18.6723 -16.7299 -11.8143 -6.8628 -2.8569 1.6100 5.4985 6.2803 k = 0.4345-0.2691 0.0000 ( 2458 PWs) bands (ev): -19.5351 -15.8801 -11.2204 -7.5724 -2.0628 1.0404 4.2354 5.5438 k = 0.4357-0.1694 0.0000 ( 2462 PWs) bands (ev): -20.1568 -14.8392 -11.4611 -8.1380 -1.2355 1.8409 3.3590 4.6341 k = 0.4368-0.0698 0.0000 ( 2449 PWs) bands (ev): -20.4986 -13.9617 -12.0207 -8.4640 -0.7200 2.8836 3.7173 4.1469 k = 0.4379 0.0299 0.0000 ( 2472 PWs) bands (ev): -20.5497 -14.3039 -11.5742 -8.5109 -0.8577 2.8200 4.0816 5.1328 k = 0.4390 0.1296 0.0000 ( 2475 PWs) bands (ev): -20.3109 -15.3056 -10.7012 -8.2743 -1.5446 3.1200 3.2967 4.4429 k =-0.5281-0.2751 0.0000 ( 2494 PWs) bands (ev): -18.6796 -17.5893 -10.5703 -6.9870 -3.4201 2.4067 6.0375 6.1221 k =-0.5270-0.1754 0.0000 ( 2495 PWs) bands (ev): -18.9666 -17.0563 -11.0359 -7.0638 -3.1762 3.1102 5.1721 6.1089 k =-0.5259-0.0758 0.0000 ( 2481 PWs) bands (ev): -19.2756 -16.0572 -12.1335 -7.1871 -2.6535 4.6295 4.9190 5.4627 k =-0.5248 0.0239 0.0000 ( 2474 PWs) bands (ev): -19.3457 -15.1933 -13.1427 -7.2065 -2.3035 4.5123 5.2131 5.6483 k =-0.5237 0.1236 0.0000 ( 2464 PWs) bands (ev): -19.1431 -15.6572 -12.7553 -7.0724 -2.4463 3.3891 4.7918 5.5132 k =-0.5226 0.2233 0.0000 ( 2448 PWs) bands (ev): -18.6847 -16.7254 -11.8068 -6.8527 -2.8813 1.6234 5.4725 6.2849 k =-0.5348-0.8731 0.0000 ( 2430 PWs) bands (ev): -18.2342 -17.4088 -11.3806 -6.7344 -3.1130 0.9372 6.5093 6.5691 the Fermi energy is -4.7701 ev ! total energy = -22.83606764 Ry Harris-Foulkes estimate = -22.83606764 Ry estimated scf accuracy < 7.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 43.84125575 Ry hartree contribution = -21.45305006 Ry xc contribution = -6.80505924 Ry ewald contribution = -38.41911319 Ry smearing contrib. (-TS) = -0.00010091 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.03034651 0.02086186 0.00000000 atom 2 type 1 force = -0.03034651 -0.02086186 0.00000000 Total force = 0.052079 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -56.37 -0.00051277 -0.00017740 0.00000000 -75.43 -26.10 0.00 -0.00017740 -0.00063676 0.00000000 -26.10 -93.67 0.00 0.00000000 0.00000000 0.00000000 0.00 0.00 0.00 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -22.8058264135 Ry enthalpy new = -22.8360676410 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.2668072448 bohr new conv_thr = 0.0000000030 Ry new unit-cell volume = 547.37818 a.u.^3 ( 81.11308 Ang^3 ) density = 0.49176 g/cm^3 CELL_PARAMETERS (angstrom) 2.420690246 -0.057395773 0.000000000 -1.140797705 2.121314068 0.000000000 0.000000000 0.000000000 16.000000000 ATOMIC_POSITIONS (angstrom) C -0.047847911 -0.020950944 0.000000000 C 0.014561098 1.375699169 0.000000000 Writing output data file graphene_bc1_vc-relax.save Check: negative starting charge= -0.000315 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000403 negative rho (up, down): 3.734E-04 0.000E+00 extrapolated charge 7.20437, renormalised to 8.00000 total cpu time spent up to now is 71.6 secs Self-consistent Calculation iteration # 1 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 20.0 negative rho (up, down): 5.692E-04 0.000E+00 total cpu time spent up to now is 80.5 secs total energy = -22.65852889 Ry Harris-Foulkes estimate = -17.71506433 Ry estimated scf accuracy < 0.10235257 Ry iteration # 2 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.28E-03, avg # of iterations = 17.9 negative rho (up, down): 4.339E-04 0.000E+00 total cpu time spent up to now is 85.3 secs total energy = -22.85405417 Ry Harris-Foulkes estimate = -22.89380309 Ry estimated scf accuracy < 0.09255993 Ry iteration # 3 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 6.0 negative rho (up, down): 4.128E-04 0.000E+00 total cpu time spent up to now is 87.2 secs total energy = -22.84200764 Ry Harris-Foulkes estimate = -22.85811908 Ry estimated scf accuracy < 0.02533851 Ry iteration # 4 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.17E-04, avg # of iterations = 7.1 negative rho (up, down): 4.129E-04 0.000E+00 total cpu time spent up to now is 89.7 secs total energy = -22.85026325 Ry Harris-Foulkes estimate = -22.85023574 Ry estimated scf accuracy < 0.00012721 Ry iteration # 5 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.59E-06, avg # of iterations = 18.8 negative rho (up, down): 4.074E-04 0.000E+00 total cpu time spent up to now is 96.3 secs total energy = -22.85073124 Ry Harris-Foulkes estimate = -22.85099096 Ry estimated scf accuracy < 0.00036398 Ry iteration # 6 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.59E-06, avg # of iterations = 12.2 negative rho (up, down): 4.021E-04 0.000E+00 total cpu time spent up to now is 99.5 secs total energy = -22.85081909 Ry Harris-Foulkes estimate = -22.85081652 Ry estimated scf accuracy < 0.00001328 Ry iteration # 7 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.66E-07, avg # of iterations = 5.1 negative rho (up, down): 4.032E-04 0.000E+00 total cpu time spent up to now is 101.3 secs total energy = -22.85081156 Ry Harris-Foulkes estimate = -22.85082166 Ry estimated scf accuracy < 0.00001833 Ry iteration # 8 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.66E-07, avg # of iterations = 2.4 negative rho (up, down): 4.037E-04 0.000E+00 total cpu time spent up to now is 102.7 secs total energy = -22.85081233 Ry Harris-Foulkes estimate = -22.85081287 Ry estimated scf accuracy < 0.00000185 Ry iteration # 9 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.32E-08, avg # of iterations = 4.0 negative rho (up, down): 4.043E-04 0.000E+00 total cpu time spent up to now is 104.6 secs total energy = -22.85081313 Ry Harris-Foulkes estimate = -22.85081327 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 4.0 negative rho (up, down): 4.046E-04 0.000E+00 total cpu time spent up to now is 106.4 secs total energy = -22.85081327 Ry Harris-Foulkes estimate = -22.85081325 Ry estimated scf accuracy < 6.1E-09 Ry iteration # 11 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.66E-11, avg # of iterations = 5.5 negative rho (up, down): 4.046E-04 0.000E+00 total cpu time spent up to now is 107.9 secs total energy = -22.85081327 Ry Harris-Foulkes estimate = -22.85081329 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.66E-11, avg # of iterations = 1.7 negative rho (up, down): 4.045E-04 0.000E+00 total cpu time spent up to now is 109.1 secs total energy = -22.85081326 Ry Harris-Foulkes estimate = -22.85081327 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.66E-11, avg # of iterations = 3.1 negative rho (up, down): 4.045E-04 0.000E+00 total cpu time spent up to now is 110.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev): -24.1806 -12.4213 -7.6984 -7.1428 -1.2159 -0.2729 -0.0856 1.5897 k = 0.0025 0.1053 0.0000 ( 2455 PWs) bands (ev): -24.0119 -12.2153 -8.2015 -7.6521 -0.9853 -0.0385 0.1507 1.8222 k = 0.0050 0.2106 0.0000 ( 2456 PWs) bands (ev): -23.5077 -11.6027 -9.7308 -8.6135 -0.2935 0.6630 0.8596 2.5170 k = 0.0075 0.3158 0.0000 ( 2457 PWs) bands (ev): -22.6733 -11.8399 -10.6026 -9.5647 0.8576 1.8148 2.0410 3.2007 k = 0.0100 0.4211 0.0000 ( 2470 PWs) bands (ev): -21.5197 -14.0885 -10.3399 -9.2654 0.7412 2.4571 3.4863 3.6676 k = 0.0125 0.5264 0.0000 ( 2483 PWs) bands (ev): -20.0698 -16.2536 -10.8371 -7.7569 -1.5284 3.6062 4.5443 5.5592 k =-0.0150-0.6317 0.0000 ( 2494 PWs) bands (ev): -18.6433 -17.9270 -11.0074 -6.8506 -2.7059 3.5482 6.9448 7.0336 k = 0.0923 0.0496 0.0000 ( 2455 PWs) bands (ev): -24.0142 -12.2166 -8.3260 -7.5215 -0.9878 -0.0409 0.1482 1.8200 k = 0.0948 0.1549 0.0000 ( 2459 PWs) bands (ev): -23.6813 -11.8091 -9.2969 -8.3007 -0.5300 0.4237 0.6172 2.2805 k = 0.0973 0.2602 0.0000 ( 2459 PWs) bands (ev): -23.0157 -11.0031 -10.8759 -9.5009 0.3890 1.3522 1.5587 3.1963 k = 0.0998 0.3655 0.0000 ( 2455 PWs) bands (ev): -22.0254 -12.9265 -10.4895 -9.8289 1.7643 1.8009 2.7756 2.9725 k = 0.1022 0.4707 0.0000 ( 2464 PWs) bands (ev): -20.7261 -15.0914 -11.1605 -8.3711 -0.5164 3.5791 4.4778 4.8705 k = 0.1047 0.5760 0.0000 ( 2483 PWs) bands (ev): -19.1662 -17.1238 -11.4976 -6.9737 -2.3965 4.2958 5.8517 6.8296 k = 0.0773-0.5821 0.0000 ( 2495 PWs) bands (ev): -19.1303 -17.1638 -11.4893 -6.9684 -2.3934 4.2670 5.9026 6.8588 k = 0.0798-0.4768 0.0000 ( 2475 PWs) bands (ev): -20.6941 -15.1311 -11.1420 -8.3608 -0.4988 3.6074 4.4031 4.6297 k = 0.0823-0.3715 0.0000 ( 2463 PWs) bands (ev): -22.0002 -12.9405 -10.4860 -9.8182 1.7902 1.8412 2.8009 2.9992 k = 0.0848-0.2662 0.0000 ( 2453 PWs) bands (ev): -22.9977 -10.9942 -10.7855 -9.5986 0.4076 1.3702 1.5782 3.2141 k = 0.0873-0.1609 0.0000 ( 2452 PWs) bands (ev): -23.6706 -11.8034 -8.9457 -8.6645 -0.5188 0.4346 0.6287 2.2910 k = 0.0898-0.0557 0.0000 ( 2430 PWs) bands (ev): -24.0106 -12.2146 -8.0946 -7.7621 -0.9840 -0.0372 0.1522 1.8234 k = 0.1845 0.0992 0.0000 ( 2456 PWs) bands (ev): -23.5167 -11.6075 -9.9351 -8.3841 -0.3033 0.6537 0.8496 2.5081 k = 0.1870 0.2045 0.0000 ( 2459 PWs) bands (ev): -23.0225 -11.0175 -11.0063 -9.3358 0.3815 1.3454 1.5513 3.1904 k = 0.1895 0.3098 0.0000 ( 2449 PWs) bands (ev): -22.2009 -12.2542 -10.8577 -10.0218 1.5256 2.2608 2.4965 2.7261 k = 0.1920 0.4151 0.0000 ( 2454 PWs) bands (ev): -21.0649 -13.9045 -12.0607 -8.7008 0.2318 3.1194 4.0860 4.3721 k = 0.1945 0.5204 0.0000 ( 2469 PWs) bands (ev): -19.6410 -15.8573 -12.6686 -7.1874 -1.7722 5.1409 6.0108 6.2237 k = 0.1970 0.6256 0.0000 ( 2481 PWs) bands (ev): -18.2274 -17.4811 -12.8509 -6.2268 -2.8977 6.0960 7.2795 7.4986 k = 0.1695-0.5325 0.0000 ( 2481 PWs) bands (ev): -19.5722 -15.9303 -12.6596 -7.1741 -1.7411 5.2141 6.0561 6.1260 k = 0.1720-0.4272 0.0000 ( 2472 PWs) bands (ev): -21.0078 -13.9169 -12.0993 -8.6823 0.3066 3.1814 4.1374 4.4339 k = 0.1745-0.3219 0.0000 ( 2460 PWs) bands (ev): -22.1579 -12.0492 -11.1060 -10.0041 1.5715 2.3820 2.5382 2.7724 k = 0.1770-0.2166 0.0000 ( 2443 PWs) bands (ev): -22.9937 -10.9927 -10.6650 -9.7338 0.4119 1.3740 1.5822 3.2177 k = 0.1795-0.1113 0.0000 ( 2438 PWs) bands (ev): -23.5024 -11.6003 -9.5660 -8.7941 -0.2879 0.6683 0.8651 2.5220 k = 0.1820-0.0060 0.0000 ( 2452 PWs) bands (ev): -23.6773 -11.8072 -9.2115 -8.3911 -0.5259 0.4275 0.6213 2.2846 k = 0.2768 0.1488 0.0000 ( 2457 PWs) bands (ev): -22.6936 -12.0263 -10.6119 -9.3245 0.8354 1.7945 2.0185 3.1052 k = 0.2793 0.2541 0.0000 ( 2455 PWs) bands (ev): -22.0433 -13.0942 -10.2683 -9.8353 1.7115 1.7441 2.7528 2.9525 k = 0.2818 0.3594 0.0000 ( 2454 PWs) bands (ev): -21.0760 -14.0337 -11.9018 -8.7027 0.1766 3.1066 4.0757 4.3594 k = 0.2843 0.4647 0.0000 ( 2461 PWs) bands (ev): -19.8133 -14.9562 -13.5624 -7.2807 -1.4779 4.9000 5.6864 6.2348 k = 0.2868 0.5700 0.0000 ( 2467 PWs) bands (ev): -18.3176 -16.3753 -14.3629 -5.8060 -3.0423 6.4274 7.0499 8.3369 k = 0.2893 0.6753 0.0000 ( 2476 PWs) bands (ev): -18.2184 -16.4538 -14.3868 -5.8079 -2.9986 6.4006 7.1869 8.2867 k = 0.2618-0.4828 0.0000 ( 2474 PWs) bands (ev): -19.7198 -14.8791 -13.7441 -7.2674 -1.3690 5.0088 5.7291 6.3403 k = 0.2643-0.3776 0.0000 ( 2449 PWs) bands (ev): -21.0012 -13.8278 -12.2066 -8.6820 0.3409 3.1888 4.1431 4.4409 k = 0.2668-0.2723 0.0000 ( 2441 PWs) bands (ev): -21.9897 -12.8285 -10.6313 -9.8156 1.8016 1.8954 2.8147 3.0101 k = 0.2693-0.1670 0.0000 ( 2430 PWs) bands (ev): -22.6614 -11.7138 -10.5983 -9.7242 0.8702 1.8260 2.0535 3.2569 k = 0.2718-0.0617 0.0000 ( 2443 PWs) bands (ev): -23.0051 -10.9985 -10.7436 -9.6513 0.4000 1.3624 1.5699 3.2062 k = 0.2743 0.0436 0.0000 ( 2453 PWs) bands (ev): -23.0158 -11.0033 -10.9956 -9.3610 0.3882 1.3519 1.5583 3.1962 k = 0.3690 0.1985 0.0000 ( 2470 PWs) bands (ev): -21.5555 -14.2414 -10.1010 -9.2763 0.6075 2.4194 3.6469 4.1607 k = 0.3715 0.3037 0.0000 ( 2464 PWs) bands (ev): -20.7592 -15.2380 -10.9313 -8.3748 -0.6468 3.5439 4.7397 4.8739 k = 0.3740 0.4090 0.0000 ( 2469 PWs) bands (ev): -19.6666 -15.9937 -12.4761 -7.1803 -1.8798 5.1098 5.9984 6.4487 k = 0.3765 0.5143 0.0000 ( 2467 PWs) bands (ev): -18.3299 -16.4875 -14.2272 -5.7865 -3.1115 6.4645 7.0316 8.5418 k = 0.3790 0.6196 0.0000 ( 2475 PWs) bands (ev): -16.9886 -16.9740 -15.4185 -4.4260 -4.3327 6.0648 8.7755 8.8400 k = 0.3815 0.7249 0.0000 ( 2462 PWs) bands (ev): -18.2117 -16.3807 -14.4740 -5.8220 -2.9539 6.3769 7.1981 8.1057 k = 0.3541-0.4332 0.0000 ( 2464 PWs) bands (ev): -19.5571 -15.8442 -12.7807 -7.1815 -1.6729 5.2305 5.9531 6.0608 k = 0.3566-0.3279 0.0000 ( 2462 PWs) bands (ev): -20.6745 -15.0389 -11.2860 -8.3617 -0.4175 3.6232 4.2486 4.6493 k = 0.3591-0.2227 0.0000 ( 2460 PWs) bands (ev): -21.4986 -13.9913 -10.4915 -9.2615 0.8238 2.4779 3.5090 3.6232 k = 0.3616-0.1174 0.0000 ( 2441 PWs) bands (ev): -22.0055 -12.8219 -10.6320 -9.8227 1.7852 1.8703 2.7983 2.9932 k = 0.3641-0.0121 0.0000 ( 2460 PWs) bands (ev): -22.1850 -12.1947 -10.9347 -10.0162 1.5422 2.3063 2.5114 2.7428 k = 0.3666 0.0932 0.0000 ( 2463 PWs) bands (ev): -22.0340 -13.1011 -10.2659 -9.8318 1.7267 1.7536 2.7618 2.9622 k = 0.4613 0.2481 0.0000 ( 2483 PWs) bands (ev): -20.1242 -16.3750 -10.5996 -7.7564 -1.6905 3.9088 4.4945 5.5005 k = 0.4638 0.3534 0.0000 ( 2483 PWs) bands (ev): -19.2149 -17.2456 -11.2715 -6.9550 -2.5672 4.6166 5.7944 6.7864 k = 0.4663 0.4586 0.0000 ( 2481 PWs) bands (ev): -18.2686 -17.5984 -12.6589 -6.1944 -3.0538 6.4535 7.3384 7.4401 k = 0.4688 0.5639 0.0000 ( 2476 PWs) bands (ev): -18.2925 -16.5186 -14.2350 -5.7892 -3.0934 6.4540 7.0829 8.5793 k = 0.4713 0.6692 0.0000 ( 2462 PWs) bands (ev): -18.2735 -16.3336 -14.4577 -5.8228 -2.9795 6.3934 7.1124 8.1388 k = 0.4738 0.7745 0.0000 ( 2459 PWs) bands (ev): -18.2026 -17.4079 -12.9705 -6.2521 -2.7976 5.9022 7.2389 7.5537 k = 0.4463-0.3836 0.0000 ( 2448 PWs) bands (ev): -19.1019 -17.0874 -11.6299 -6.9851 -2.2844 4.0958 5.9358 6.8812 k = 0.4488-0.2783 0.0000 ( 2458 PWs) bands (ev): -20.0376 -16.1779 -10.9853 -7.7622 -1.4261 3.4421 4.5775 5.5847 k = 0.4513-0.1730 0.0000 ( 2462 PWs) bands (ev): -20.6946 -15.0143 -11.2979 -8.3686 -0.4281 3.6076 4.2946 4.6299 k = 0.4538-0.0678 0.0000 ( 2449 PWs) bands (ev): -21.0371 -13.8259 -12.1777 -8.6948 0.2946 3.1494 4.1101 4.4016 k = 0.4563 0.0375 0.0000 ( 2472 PWs) bands (ev): -21.0548 -14.0429 -11.9128 -8.6969 0.2051 3.1292 4.0939 4.3822 k = 0.4588 0.1428 0.0000 ( 2475 PWs) bands (ev): -20.7474 -15.2531 -10.9247 -8.3715 -0.6397 3.5551 4.7193 4.8727 k =-0.5536-0.2977 0.0000 ( 2494 PWs) bands (ev): -18.6972 -18.0443 -10.7704 -6.8238 -2.8989 3.8659 6.8599 6.9332 k =-0.5511-0.1924 0.0000 ( 2495 PWs) bands (ev): -19.2015 -17.2607 -11.2685 -6.9535 -2.5658 4.6054 5.8137 6.7974 k =-0.5486-0.0871 0.0000 ( 2481 PWs) bands (ev): -19.6410 -16.0213 -12.4727 -7.1765 -1.8672 5.1376 6.0144 6.4477 k =-0.5461 0.0181 0.0000 ( 2474 PWs) bands (ev): -19.7786 -14.9359 -13.6226 -7.2778 -1.4355 4.9398 5.7014 6.2731 k =-0.5436 0.1234 0.0000 ( 2464 PWs) bands (ev): -19.6003 -15.7988 -12.7864 -7.1910 -1.6914 5.1869 6.0127 6.0323 k =-0.5411 0.2287 0.0000 ( 2448 PWs) bands (ev): -19.1243 -17.0625 -11.6351 -6.9888 -2.2861 4.1136 5.9033 6.8625 k =-0.5686-0.9294 0.0000 ( 2430 PWs) bands (ev): -18.6134 -17.8516 -11.1543 -6.8734 -2.5829 3.3799 6.9926 7.0929 the Fermi energy is -4.3793 ev ! total energy = -22.85081327 Ry Harris-Foulkes estimate = -22.85081327 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 47.76751789 Ry hartree contribution = -23.32659122 Ry xc contribution = -7.00767832 Ry ewald contribution = -40.28383615 Ry smearing contrib. (-TS) = -0.00022545 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.03091565 0.00347201 0.00000000 atom 2 type 1 force = -0.03091565 -0.00347201 0.00000000 Total force = 0.043996 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 18.73 0.00018176 -0.00003602 0.00000000 26.74 -5.30 0.00 -0.00003602 0.00020019 0.00000000 -5.30 29.45 0.00 0.00000000 0.00000000 0.00000000 0.00 0.00 0.00 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -22.8360676410 Ry enthalpy new = -22.8508132673 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0552555890 bohr new conv_thr = 0.0000000031 Ry new unit-cell volume = 558.88747 a.u.^3 ( 82.81858 Ang^3 ) density = 0.48164 g/cm^3 CELL_PARAMETERS (angstrom) 2.442878392 -0.054593628 0.000000000 -1.148320470 2.144540666 0.000000000 0.000000000 0.000000000 16.000000000 ATOMIC_POSITIONS (angstrom) C -0.039031168 -0.021929202 0.000000000 C 0.007335993 1.392508831 0.000000000 Writing output data file graphene_bc1_vc-relax.save Check: negative starting charge= -0.000403 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000388 negative rho (up, down): 4.036E-04 0.000E+00 extrapolated charge 8.16474, renormalised to 8.00000 total cpu time spent up to now is 111.6 secs Self-consistent Calculation iteration # 1 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 20.0 total cpu time spent up to now is 120.7 secs total energy = 2.92400091 Ry Harris-Foulkes estimate = -25.01249871 Ry estimated scf accuracy < 27.15408788 Ry iteration # 2 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.3 total cpu time spent up to now is 124.8 secs total energy = -27.45905658 Ry Harris-Foulkes estimate = -36.79397932 Ry estimated scf accuracy < 14.71459304 Ry iteration # 3 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.7 total cpu time spent up to now is 126.0 secs total energy = -24.34621712 Ry Harris-Foulkes estimate = -27.53818204 Ry estimated scf accuracy < 4.99399647 Ry iteration # 4 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.8 total cpu time spent up to now is 127.2 secs total energy = -23.51772185 Ry Harris-Foulkes estimate = -24.39455243 Ry estimated scf accuracy < 1.69873035 Ry iteration # 5 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.3 negative rho (up, down): 5.585E-08 0.000E+00 total cpu time spent up to now is 128.6 secs total energy = -23.12758174 Ry Harris-Foulkes estimate = -23.54163749 Ry estimated scf accuracy < 0.79319139 Ry iteration # 6 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.91E-03, avg # of iterations = 1.5 negative rho (up, down): 1.425E-07 0.000E+00 total cpu time spent up to now is 130.8 secs total energy = -23.10172852 Ry Harris-Foulkes estimate = -23.14751051 Ry estimated scf accuracy < 0.36620028 Ry iteration # 7 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.58E-03, avg # of iterations = 3.4 negative rho (up, down): 2.576E-08 0.000E+00 total cpu time spent up to now is 132.4 secs total energy = -23.17402499 Ry Harris-Foulkes estimate = -23.12116185 Ry estimated scf accuracy < 0.30669187 Ry iteration # 8 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 1.1 negative rho (up, down): 1.601E-06 0.000E+00 total cpu time spent up to now is 133.7 secs total energy = -22.97186264 Ry Harris-Foulkes estimate = -23.18034489 Ry estimated scf accuracy < 0.35605750 Ry iteration # 9 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 1.3 negative rho (up, down): 3.241E-07 0.000E+00 total cpu time spent up to now is 135.0 secs total energy = -23.03302889 Ry Harris-Foulkes estimate = -22.98073657 Ry estimated scf accuracy < 0.14580081 Ry iteration # 10 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 4.0 negative rho (up, down): 4.393E-04 0.000E+00 total cpu time spent up to now is 136.5 secs total energy = -22.84243162 Ry Harris-Foulkes estimate = -23.04266413 Ry estimated scf accuracy < 0.19177215 Ry iteration # 11 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.82E-03, avg # of iterations = 12.3 negative rho (up, down): 7.474E-04 0.000E+00 total cpu time spent up to now is 139.4 secs total energy = -22.87284321 Ry Harris-Foulkes estimate = -22.87336101 Ry estimated scf accuracy < 0.05006212 Ry iteration # 12 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.26E-04, avg # of iterations = 11.2 negative rho (up, down): 8.759E-04 0.000E+00 total cpu time spent up to now is 141.9 secs total energy = -22.87359332 Ry Harris-Foulkes estimate = -22.87496580 Ry estimated scf accuracy < 0.05118960 Ry iteration # 13 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 1.8 negative rho (up, down): 6.500E-04 0.000E+00 total cpu time spent up to now is 143.2 secs total energy = -22.87954712 Ry Harris-Foulkes estimate = -22.87424956 Ry estimated scf accuracy < 0.05116795 Ry iteration # 14 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 1.0 negative rho (up, down): 4.784E-04 0.000E+00 total cpu time spent up to now is 144.5 secs total energy = -22.90069152 Ry Harris-Foulkes estimate = -22.87998910 Ry estimated scf accuracy < 0.05932295 Ry iteration # 15 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 1.0 negative rho (up, down): 5.343E-04 0.000E+00 total cpu time spent up to now is 145.8 secs total energy = -22.84771621 Ry Harris-Foulkes estimate = -22.90207226 Ry estimated scf accuracy < 0.09959955 Ry iteration # 16 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 1.0 negative rho (up, down): 8.299E-04 0.000E+00 total cpu time spent up to now is 147.1 secs total energy = -22.86892609 Ry Harris-Foulkes estimate = -22.85264414 Ry estimated scf accuracy < 0.01470181 Ry iteration # 17 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-04, avg # of iterations = 5.3 negative rho (up, down): 1.047E-04 0.000E+00 total cpu time spent up to now is 149.0 secs total energy = -22.84151585 Ry Harris-Foulkes estimate = -22.86995014 Ry estimated scf accuracy < 0.04328547 Ry iteration # 18 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-04, avg # of iterations = 6.4 negative rho (up, down): 1.291E-04 0.000E+00 total cpu time spent up to now is 151.7 secs total energy = -22.85390200 Ry Harris-Foulkes estimate = -22.85346503 Ry estimated scf accuracy < 0.00313182 Ry iteration # 19 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.91E-05, avg # of iterations = 8.4 negative rho (up, down): 4.285E-04 0.000E+00 total cpu time spent up to now is 154.2 secs total energy = -22.85280660 Ry Harris-Foulkes estimate = -22.85409337 Ry estimated scf accuracy < 0.00390084 Ry iteration # 20 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.91E-05, avg # of iterations = 3.2 negative rho (up, down): 5.109E-04 0.000E+00 total cpu time spent up to now is 155.4 secs total energy = -22.85204677 Ry Harris-Foulkes estimate = -22.85289283 Ry estimated scf accuracy < 0.00198111 Ry iteration # 21 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.48E-05, avg # of iterations = 1.6 negative rho (up, down): 2.690E-04 0.000E+00 total cpu time spent up to now is 156.7 secs total energy = -22.85192583 Ry Harris-Foulkes estimate = -22.85216036 Ry estimated scf accuracy < 0.00056109 Ry iteration # 22 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.01E-06, avg # of iterations = 8.6 negative rho (up, down): 2.695E-04 0.000E+00 total cpu time spent up to now is 159.4 secs total energy = -22.85207800 Ry Harris-Foulkes estimate = -22.85208909 Ry estimated scf accuracy < 0.00004267 Ry iteration # 23 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.33E-07, avg # of iterations = 9.5 negative rho (up, down): 3.504E-04 0.000E+00 total cpu time spent up to now is 162.7 secs total energy = -22.85209672 Ry Harris-Foulkes estimate = -22.85211143 Ry estimated scf accuracy < 0.00000857 Ry iteration # 24 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.07E-07, avg # of iterations = 4.9 negative rho (up, down): 3.444E-04 0.000E+00 total cpu time spent up to now is 164.9 secs total energy = -22.85210262 Ry Harris-Foulkes estimate = -22.85210016 Ry estimated scf accuracy < 0.00000061 Ry iteration # 25 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.59E-09, avg # of iterations = 4.6 negative rho (up, down): 3.492E-04 0.000E+00 total cpu time spent up to now is 167.1 secs total energy = -22.85210185 Ry Harris-Foulkes estimate = -22.85210315 Ry estimated scf accuracy < 0.00000081 Ry iteration # 26 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.59E-09, avg # of iterations = 1.7 negative rho (up, down): 3.485E-04 0.000E+00 total cpu time spent up to now is 168.5 secs total energy = -22.85210194 Ry Harris-Foulkes estimate = -22.85210190 Ry estimated scf accuracy < 0.00000014 Ry iteration # 27 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.76E-09, avg # of iterations = 3.9 negative rho (up, down): 3.482E-04 0.000E+00 total cpu time spent up to now is 170.4 secs total energy = -22.85210204 Ry Harris-Foulkes estimate = -22.85210201 Ry estimated scf accuracy < 7.3E-09 Ry iteration # 28 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.12E-11, avg # of iterations = 4.5 negative rho (up, down): 3.484E-04 0.000E+00 total cpu time spent up to now is 172.4 secs total energy = -22.85210202 Ry Harris-Foulkes estimate = -22.85210204 Ry estimated scf accuracy < 7.5E-09 Ry iteration # 29 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.12E-11, avg # of iterations = 1.0 negative rho (up, down): 3.486E-04 0.000E+00 total cpu time spent up to now is 173.9 secs total energy = -22.85210195 Ry Harris-Foulkes estimate = -22.85210202 Ry estimated scf accuracy < 4.8E-09 Ry iteration # 30 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.97E-11, avg # of iterations = 2.9 negative rho (up, down): 3.485E-04 0.000E+00 total cpu time spent up to now is 175.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev): -24.0197 -12.2965 -7.5705 -7.4810 -1.2042 -0.2598 -0.0614 1.6087 k = 0.0023 0.1041 0.0000 ( 2455 PWs) bands (ev): -23.8544 -12.0963 -8.1346 -7.9097 -0.9790 -0.0311 0.1696 1.8357 k = 0.0047 0.2081 0.0000 ( 2456 PWs) bands (ev): -23.3604 -11.5009 -9.7739 -8.7112 -0.3032 0.6533 0.8619 2.5135 k = 0.0070 0.3122 0.0000 ( 2457 PWs) bands (ev): -22.5432 -11.8805 -10.5296 -9.6016 0.8210 1.7725 2.0155 2.9204 k = 0.0093 0.4162 0.0000 ( 2470 PWs) bands (ev): -21.4139 -14.0974 -10.3442 -9.2328 0.5219 2.3815 3.4074 3.4946 k = 0.0116 0.5203 0.0000 ( 2483 PWs) bands (ev): -19.9990 -16.2193 -10.8234 -7.7758 -1.6682 3.2823 4.4158 5.4233 k =-0.0140-0.6244 0.0000 ( 2494 PWs) bands (ev): -18.6602 -17.8018 -10.9879 -6.9084 -2.7969 3.2169 6.7565 6.8537 k = 0.0914 0.0489 0.0000 ( 2455 PWs) bands (ev): -23.8560 -12.0981 -8.2020 -7.8422 -0.9811 -0.0331 0.1675 1.8336 k = 0.0937 0.1530 0.0000 ( 2459 PWs) bands (ev): -23.5298 -11.7051 -9.1464 -8.6195 -0.5357 0.4186 0.6238 2.2817 k = 0.0960 0.2570 0.0000 ( 2459 PWs) bands (ev): -22.8777 -10.9252 -10.8265 -9.6606 0.3603 1.3230 1.5426 3.1727 k = 0.0983 0.3611 0.0000 ( 2455 PWs) bands (ev): -21.9081 -12.9202 -10.5400 -9.7887 1.5881 1.7017 2.7049 2.9224 k = 0.1007 0.4652 0.0000 ( 2464 PWs) bands (ev): -20.6379 -15.0700 -11.1625 -8.3796 -0.6628 3.4633 4.1277 4.4849 k = 0.1030 0.5692 0.0000 ( 2483 PWs) bands (ev): -19.1268 -17.0567 -11.4776 -7.0314 -2.4883 3.9479 5.6927 7.0678 k = 0.0774-0.5754 0.0000 ( 2495 PWs) bands (ev): -19.0900 -17.1037 -11.4617 -7.0070 -2.5176 3.9408 5.7470 7.1222 k = 0.0797-0.4714 0.0000 ( 2475 PWs) bands (ev): -20.6060 -15.1334 -11.1151 -8.3423 -0.7115 3.5132 4.1021 4.5324 k = 0.0820-0.3673 0.0000 ( 2463 PWs) bands (ev): -21.8836 -12.9995 -10.4607 -9.7561 1.5444 1.7381 2.7421 2.9577 k = 0.0844-0.2633 0.0000 ( 2453 PWs) bands (ev): -22.8604 -10.9189 -10.9008 -9.5577 0.3863 1.3473 1.5678 3.1926 k = 0.0867-0.1592 0.0000 ( 2452 PWs) bands (ev): -23.5195 -11.6902 -9.1999 -8.5552 -0.5200 0.4335 0.6389 2.2979 k = 0.0890-0.0551 0.0000 ( 2430 PWs) bands (ev): -23.8526 -12.0931 -8.1810 -7.8593 -0.9759 -0.0282 0.1726 1.8388 k = 0.1827 0.0978 0.0000 ( 2456 PWs) bands (ev): -23.3666 -11.5082 -9.8473 -8.6318 -0.3117 0.6450 0.8540 2.5054 k = 0.1850 0.2019 0.0000 ( 2459 PWs) bands (ev): -22.8823 -10.9308 -10.8959 -9.5823 0.3540 1.3165 1.5364 3.1625 k = 0.1874 0.3060 0.0000 ( 2449 PWs) bands (ev): -22.0779 -12.1271 -11.0509 -9.9818 1.4686 2.0638 2.4360 2.6816 k = 0.1897 0.4100 0.0000 ( 2454 PWs) bands (ev): -20.9668 -13.8490 -12.1183 -8.7078 0.0968 3.0222 3.9781 4.2871 k = 0.1920 0.5141 0.0000 ( 2469 PWs) bands (ev): -19.5795 -15.8101 -12.6546 -7.2484 -1.8575 4.9852 5.8366 5.8367 k = 0.1943 0.6181 0.0000 ( 2481 PWs) bands (ev): -18.2474 -17.3703 -12.8073 -6.2991 -2.9920 5.7389 7.2872 7.4803 k = 0.1687-0.5265 0.0000 ( 2481 PWs) bands (ev): -19.5081 -15.9272 -12.5964 -7.1746 -1.9408 5.0942 5.8153 6.4548 k = 0.1711-0.4225 0.0000 ( 2472 PWs) bands (ev): -20.9102 -13.9987 -12.0021 -8.6347 0.0186 3.1041 4.0602 4.3665 k = 0.1734-0.3184 0.0000 ( 2460 PWs) bands (ev): -22.0363 -12.2441 -10.9463 -9.9237 1.5296 2.0259 2.4962 2.7411 k = 0.1757-0.2143 0.0000 ( 2443 PWs) bands (ev): -22.8549 -10.8908 -10.8855 -9.5952 0.3949 1.3572 1.5764 3.2082 k = 0.1781-0.1103 0.0000 ( 2438 PWs) bands (ev): -23.3530 -11.4881 -9.7722 -8.7099 -0.2912 0.6653 0.8734 2.5268 k = 0.1804-0.0062 0.0000 ( 2452 PWs) bands (ev): -23.5242 -11.6957 -9.2301 -8.5271 -0.5264 0.4275 0.6327 2.9964 k = 0.2741 0.1467 0.0000 ( 2457 PWs) bands (ev): -22.5570 -11.9531 -10.5462 -9.5083 0.8023 1.7509 1.9970 2.8801 k = 0.2764 0.2508 0.0000 ( 2455 PWs) bands (ev): -21.9204 -12.9981 -10.4377 -9.8039 1.5467 1.6855 2.6937 2.9059 k = 0.2787 0.3549 0.0000 ( 2454 PWs) bands (ev): -20.9747 -13.9154 -12.0369 -8.7179 0.0763 3.0124 3.9711 4.2767 k = 0.2810 0.4589 0.0000 ( 2461 PWs) bands (ev): -19.7440 -14.8374 -13.6351 -7.3532 -1.5319 4.7588 5.5109 6.1045 k = 0.2834 0.5630 0.0000 ( 2467 PWs) bands (ev): -18.3018 -16.3005 -14.3183 -5.9280 -3.0787 6.2358 6.8393 7.9644 k = 0.2857 0.6670 0.0000 ( 2476 PWs) bands (ev): -18.1852 -16.4604 -14.2719 -5.8301 -3.1748 6.2772 7.0242 7.9526 k = 0.2601-0.4776 0.0000 ( 2474 PWs) bands (ev): -19.6457 -15.0067 -13.5547 -7.2302 -1.6378 4.8962 5.6286 6.2389 k = 0.2624-0.3736 0.0000 ( 2449 PWs) bands (ev): -20.9006 -13.9495 -12.0641 -8.6141 0.0257 3.1173 4.0693 4.3808 k = 0.2648-0.2695 0.0000 ( 2441 PWs) bands (ev): -21.8687 -12.9455 -10.5320 -9.7274 1.5718 1.7603 2.7534 2.9796 k = 0.2671-0.1654 0.0000 ( 2430 PWs) bands (ev): -22.5264 -11.8489 -10.4996 -9.6422 0.8471 1.8047 2.0415 2.9343 k = 0.2694-0.0614 0.0000 ( 2443 PWs) bands (ev): -22.8627 -10.8998 -10.8696 -9.6139 0.3843 1.3469 1.5658 3.1993 k = 0.2717 0.0427 0.0000 ( 2453 PWs) bands (ev): -22.8728 -10.9653 -10.9153 -9.5052 0.3694 1.3305 1.5510 3.1740 k = 0.3654 0.1957 0.0000 ( 2470 PWs) bands (ev): -21.4389 -14.1608 -10.2403 -9.2627 0.4770 2.3518 3.3785 3.7445 k = 0.3677 0.2997 0.0000 ( 2464 PWs) bands (ev): -20.6618 -15.1365 -11.0534 -8.4095 -0.7035 3.4393 4.3244 4.4597 k = 0.3701 0.4038 0.0000 ( 2469 PWs) bands (ev): -19.6006 -15.8708 -12.5606 -7.2761 -1.8801 4.9647 6.0543 6.3408 k = 0.3724 0.5078 0.0000 ( 2467 PWs) bands (ev): -18.3212 -16.3377 -14.2576 -5.9528 -3.0759 6.2511 6.8285 8.1868 k = 0.3747 0.6119 0.0000 ( 2475 PWs) bands (ev): -17.1003 -16.8543 -15.2839 -4.5701 -4.3686 8.3911 8.6798 9.0001 k = 0.3770 0.7160 0.0000 ( 2462 PWs) bands (ev): -18.1507 -16.4536 -14.3149 -5.7599 -3.2299 6.2684 7.0356 7.6629 k = 0.3515-0.4287 0.0000 ( 2464 PWs) bands (ev): -19.4798 -15.8833 -12.6749 -7.1095 -1.9640 5.1162 5.5395 6.4884 k = 0.3538-0.3246 0.0000 ( 2462 PWs) bands (ev): -20.5763 -15.0831 -11.2032 -8.2805 -0.7109 3.5341 3.8664 4.5654 k = 0.3561-0.2206 0.0000 ( 2460 PWs) bands (ev): -21.3836 -14.0582 -10.4150 -9.1756 0.5289 2.4235 3.2765 3.4444 k = 0.3584-0.1165 0.0000 ( 2441 PWs) bands (ev): -21.8797 -12.9187 -10.5579 -9.7393 1.5796 1.7452 2.7384 2.9650 k = 0.3608-0.0125 0.0000 ( 2460 PWs) bands (ev): -22.0551 -12.2354 -10.9462 -9.9447 1.5043 2.0199 2.4729 2.7165 k = 0.3631 0.0916 0.0000 ( 2463 PWs) bands (ev): -21.9069 -13.0483 -10.3865 -9.7832 1.5113 1.7070 2.7161 2.9267 k = 0.4568 0.2446 0.0000 ( 2483 PWs) bands (ev): -20.0404 -16.2660 -10.7129 -7.8239 -1.7022 3.4944 4.3707 5.3784 k = 0.4591 0.3486 0.0000 ( 2483 PWs) bands (ev): -19.1739 -17.0966 -11.3692 -7.0840 -2.5126 4.1715 5.6464 7.0180 k = 0.4614 0.4527 0.0000 ( 2481 PWs) bands (ev): -18.3267 -17.3669 -12.7192 -6.3574 -2.9907 5.9816 7.2312 7.4045 k = 0.4637 0.5568 0.0000 ( 2476 PWs) bands (ev): -18.2564 -16.4330 -14.2245 -5.8876 -3.1454 6.2833 6.9355 8.1946 k = 0.4661 0.6608 0.0000 ( 2462 PWs) bands (ev): -18.2034 -16.3898 -14.3267 -5.7933 -3.2028 6.2592 6.9594 7.6716 k = 0.4684 0.7649 0.0000 ( 2459 PWs) bands (ev): -18.0937 -17.4591 -12.8768 -6.1492 -3.1005 5.4396 7.4163 7.5315 k = 0.4428-0.3798 0.0000 ( 2448 PWs) bands (ev): -19.0221 -17.0904 -11.5524 -6.8803 -2.5785 3.6584 5.8110 6.7492 k = 0.4451-0.2757 0.0000 ( 2458 PWs) bands (ev): -19.9462 -16.1925 -10.9111 -7.6718 -1.7022 3.0156 4.4813 5.4832 k = 0.4475-0.1717 0.0000 ( 2462 PWs) bands (ev): -20.5907 -15.0578 -11.2210 -8.2940 -0.6977 3.5170 3.8820 4.5463 k = 0.4498-0.0676 0.0000 ( 2449 PWs) bands (ev): -20.9260 -13.9013 -12.0957 -8.6401 0.0402 3.0834 4.0369 4.3473 k = 0.4521 0.0365 0.0000 ( 2472 PWs) bands (ev): -20.9435 -14.0124 -11.9567 -8.6707 0.0128 3.0602 4.0205 4.3233 k = 0.4544 0.1405 0.0000 ( 2475 PWs) bands (ev): -20.6442 -15.1740 -11.0245 -8.3856 -0.7388 3.4692 4.3210 4.4877 k =-0.5481-0.2935 0.0000 ( 2494 PWs) bands (ev): -18.7460 -17.8038 -10.8753 -6.9726 -2.8170 3.4394 6.6787 6.7876 k =-0.5458-0.1894 0.0000 ( 2495 PWs) bands (ev): -19.1538 -17.1230 -11.3597 -7.0683 -2.5328 4.1710 5.6763 7.0496 k =-0.5435-0.0854 0.0000 ( 2481 PWs) bands (ev): -19.5611 -15.9398 -12.5235 -7.2281 -1.9404 5.0287 6.0592 6.3921 k =-0.5411 0.0187 0.0000 ( 2474 PWs) bands (ev): -19.6894 -14.9637 -13.5560 -7.2719 -1.6180 4.8385 5.5864 6.1827 k =-0.5388 0.1227 0.0000 ( 2464 PWs) bands (ev): -19.5118 -15.8361 -12.6949 -7.1355 -1.9411 5.0730 5.5579 6.4474 k =-0.5365 0.2268 0.0000 ( 2448 PWs) bands (ev): -19.0391 -17.0697 -11.5586 -6.8892 -2.5692 3.6643 5.7872 7.1668 k =-0.5621-0.9179 0.0000 ( 2430 PWs) bands (ev): -18.5056 -17.8731 -11.0808 -6.7514 -2.8814 2.9363 6.8700 6.9341 the Fermi energy is -4.4693 ev ! total energy = -22.85210196 Ry Harris-Foulkes estimate = -22.85210195 Ry estimated scf accuracy < 8.4E-12 Ry The total energy is the sum of the following terms: one-electron contribution = 46.88028434 Ry hartree contribution = -22.90449599 Ry xc contribution = -6.96237579 Ry ewald contribution = -39.86532113 Ry smearing contrib. (-TS) = -0.00019340 Ry convergence has been achieved in 30 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.01016283 0.00713764 0.00000000 atom 2 type 1 force = 0.01016283 -0.00713764 0.00000000 Total force = 0.017563 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.55 0.00000117 -0.00008082 0.00000000 0.17 -11.89 0.00 -0.00008082 -0.00001243 0.00000000 -11.89 -1.83 0.00 0.00000000 0.00000000 0.00000000 0.00 0.00 0.00 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -22.8508132673 Ry enthalpy new = -22.8521019626 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0091216292 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 558.77255 a.u.^3 ( 82.80155 Ang^3 ) density = 0.48174 g/cm^3 CELL_PARAMETERS (angstrom) 2.443127285 -0.059061820 0.000000000 -1.152523335 2.146088311 0.000000000 0.000000000 0.000000000 16.000000000 ATOMIC_POSITIONS (angstrom) C -0.041680911 -0.018998727 0.000000000 C 0.007340960 1.389278996 0.000000000 Writing output data file graphene_bc1_vc-relax.save Check: negative starting charge= -0.000388 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000388 negative rho (up, down): 3.486E-04 0.000E+00 extrapolated charge 7.99835, renormalised to 8.00000 total cpu time spent up to now is 176.1 secs Self-consistent Calculation iteration # 1 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 8.4 negative rho (up, down): 3.521E-04 0.000E+00 total cpu time spent up to now is 179.6 secs total energy = -22.85228001 Ry Harris-Foulkes estimate = -22.84102054 Ry estimated scf accuracy < 0.00005141 Ry iteration # 2 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.43E-07, avg # of iterations = 2.2 negative rho (up, down): 3.518E-04 0.000E+00 total cpu time spent up to now is 181.2 secs total energy = -22.85228429 Ry Harris-Foulkes estimate = -22.85228571 Ry estimated scf accuracy < 0.00000172 Ry iteration # 3 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.15E-08, avg # of iterations = 5.2 negative rho (up, down): 3.522E-04 0.000E+00 total cpu time spent up to now is 183.6 secs total energy = -22.85228749 Ry Harris-Foulkes estimate = -22.85228794 Ry estimated scf accuracy < 0.00000063 Ry iteration # 4 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.82E-09, avg # of iterations = 3.1 negative rho (up, down): 3.524E-04 0.000E+00 total cpu time spent up to now is 185.4 secs total energy = -22.85228764 Ry Harris-Foulkes estimate = -22.85228773 Ry estimated scf accuracy < 0.00000014 Ry iteration # 5 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 2.1 negative rho (up, down): 3.524E-04 0.000E+00 total cpu time spent up to now is 187.0 secs total energy = -22.85228766 Ry Harris-Foulkes estimate = -22.85228766 Ry estimated scf accuracy < 2.9E-09 Ry iteration # 6 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.58E-11, avg # of iterations = 5.4 negative rho (up, down): 3.524E-04 0.000E+00 total cpu time spent up to now is 189.2 secs total energy = -22.85228767 Ry Harris-Foulkes estimate = -22.85228767 Ry estimated scf accuracy < 3.5E-09 Ry iteration # 7 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.58E-11, avg # of iterations = 2.0 negative rho (up, down): 3.524E-04 0.000E+00 total cpu time spent up to now is 190.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev): -24.0212 -12.2977 -7.6031 -7.4470 -1.2049 -0.2606 -0.0628 1.6080 k = 0.0025 0.1041 0.0000 ( 2455 PWs) bands (ev): -23.8560 -12.0969 -8.2145 -7.8263 -0.9794 -0.0316 0.1682 1.8352 k = 0.0050 0.2082 0.0000 ( 2456 PWs) bands (ev): -23.3620 -11.4998 -9.8272 -8.6507 -0.3029 0.6535 0.8613 2.5138 k = 0.0075 0.3123 0.0000 ( 2457 PWs) bands (ev): -22.5449 -11.9167 -10.5250 -9.5555 0.8221 1.7754 2.0159 2.9023 k = 0.0101 0.4164 0.0000 ( 2470 PWs) bands (ev): -21.4155 -14.1235 -10.3071 -9.2215 0.4946 2.3840 3.4074 3.5024 k = 0.0126 0.5205 0.0000 ( 2483 PWs) bands (ev): -19.9985 -16.2419 -10.7912 -7.7500 -1.7129 3.2905 4.4181 5.4257 k =-0.0151-0.6246 0.0000 ( 2494 PWs) bands (ev): -18.6342 -17.8483 -10.9572 -6.8638 -2.8610 3.2226 6.7653 6.8508 k = 0.0914 0.0491 0.0000 ( 2455 PWs) bands (ev): -23.8570 -12.0984 -8.2216 -7.8203 -0.9810 -0.0332 0.1668 1.8337 k = 0.0940 0.1532 0.0000 ( 2459 PWs) bands (ev): -23.5301 -11.7023 -9.2405 -8.5182 -0.5332 0.4207 0.6254 2.2835 k = 0.0965 0.2573 0.0000 ( 2459 PWs) bands (ev): -22.8772 -10.9179 -10.9065 -9.5711 0.3651 1.3277 1.5464 3.1773 k = 0.0990 0.3614 0.0000 ( 2455 PWs) bands (ev): -21.9066 -12.9707 -10.4801 -9.7749 1.5526 1.7092 2.7097 2.9282 k = 0.1015 0.4655 0.0000 ( 2464 PWs) bands (ev): -20.6347 -15.1053 -11.1201 -8.3550 -0.7117 3.4761 4.1435 4.4950 k = 0.1040 0.5696 0.0000 ( 2483 PWs) bands (ev): -19.1157 -17.0910 -11.4453 -6.9889 -2.5522 3.9583 5.7030 7.0792 k = 0.0763-0.5754 0.0000 ( 2495 PWs) bands (ev): -19.0885 -17.1242 -11.4355 -6.9755 -2.5659 3.9477 5.7426 7.1172 k = 0.0789-0.4714 0.0000 ( 2475 PWs) bands (ev): -20.6109 -15.1460 -11.0926 -8.3341 -0.7308 3.5068 4.1127 4.5258 k = 0.0814-0.3673 0.0000 ( 2463 PWs) bands (ev): -21.8882 -13.0122 -10.4411 -9.7563 1.5417 1.7336 2.7342 2.9522 k = 0.0839-0.2632 0.0000 ( 2453 PWs) bands (ev): -22.8641 -10.9279 -10.9038 -9.5460 0.3826 1.3442 1.5635 3.1915 k = 0.0864-0.1591 0.0000 ( 2452 PWs) bands (ev): -23.5223 -11.6936 -9.1810 -8.5751 -0.5227 0.4308 0.6357 2.2939 k = 0.0889-0.0550 0.0000 ( 2430 PWs) bands (ev): -23.8545 -12.0955 -8.0872 -7.9545 -0.9774 -0.0298 0.1701 1.8369 k = 0.1829 0.0982 0.0000 ( 2456 PWs) bands (ev): -23.3662 -11.5059 -9.8503 -8.6267 -0.3092 0.6473 0.8553 2.5076 k = 0.1854 0.2023 0.0000 ( 2459 PWs) bands (ev): -22.8803 -10.9360 -10.9227 -9.5376 0.3606 1.3227 1.5418 3.1690 k = 0.1879 0.3064 0.0000 ( 2449 PWs) bands (ev): -22.0740 -12.2092 -10.9644 -9.9665 1.4792 2.0273 2.4469 2.6909 k = 0.1904 0.4105 0.0000 ( 2454 PWs) bands (ev): -20.9607 -13.9165 -12.0492 -8.6826 0.0448 3.0371 3.9949 4.3005 k = 0.1929 0.5146 0.0000 ( 2469 PWs) bands (ev): -19.5688 -15.8561 -12.6131 -7.2085 -1.9220 5.0071 5.8587 5.8623 k = 0.1955 0.6187 0.0000 ( 2481 PWs) bands (ev): -18.2182 -17.4210 -12.7819 -6.2544 -3.0540 5.7512 7.3069 7.4661 k = 0.1678-0.5263 0.0000 ( 2481 PWs) bands (ev): -19.5163 -15.9312 -12.5830 -7.1688 -1.9548 5.0786 5.8257 6.4429 k = 0.1703-0.4223 0.0000 ( 2472 PWs) bands (ev): -20.9184 -13.9914 -12.0036 -8.6423 0.0258 3.0930 4.0478 4.3554 k = 0.1728-0.3182 0.0000 ( 2460 PWs) bands (ev): -22.0427 -12.2168 -10.9736 -9.9337 1.5209 2.0401 2.4865 2.7321 k = 0.1753-0.2141 0.0000 ( 2443 PWs) bands (ev): -22.8595 -10.8998 -10.8431 -9.6426 0.3884 1.3500 1.5693 3.1991 k = 0.1778-0.1100 0.0000 ( 2438 PWs) bands (ev): -23.3559 -11.4943 -9.7130 -8.7751 -0.2952 0.6610 0.8689 2.5213 k = 0.1804-0.0059 0.0000 ( 2452 PWs) bands (ev): -23.5254 -11.6981 -9.1670 -8.5925 -0.5275 0.4262 0.6310 2.2890 k = 0.2743 0.1473 0.0000 ( 2457 PWs) bands (ev): -22.5542 -11.9480 -10.5393 -9.5149 0.8085 1.7590 2.0023 2.8849 k = 0.2768 0.2514 0.0000 ( 2455 PWs) bands (ev): -21.9149 -13.0099 -10.4280 -9.7883 1.5313 1.6975 2.7029 2.9165 k = 0.2793 0.3555 0.0000 ( 2454 PWs) bands (ev): -20.9661 -13.9507 -12.0064 -8.6920 0.0362 3.0301 3.9899 4.2931 k = 0.2819 0.4596 0.0000 ( 2461 PWs) bands (ev): -19.7306 -14.9111 -13.5717 -7.3142 -1.5903 4.7825 5.5423 6.1270 k = 0.2844 0.5637 0.0000 ( 2467 PWs) bands (ev): -18.2764 -16.3639 -14.2791 -5.8723 -3.1498 6.2629 6.8734 7.9801 k = 0.2869 0.6678 0.0000 ( 2476 PWs) bands (ev): -18.1934 -16.4617 -14.2633 -5.8240 -3.1865 6.2765 6.9985 7.9681 k = 0.2592-0.4772 0.0000 ( 2474 PWs) bands (ev): -19.6588 -14.9757 -13.5771 -7.2508 -1.6144 4.8775 5.6102 6.2198 k = 0.2617-0.3731 0.0000 ( 2449 PWs) bands (ev): -20.9107 -13.9162 -12.0958 -8.6362 0.0535 3.1025 4.0548 4.3647 k = 0.2642-0.2691 0.0000 ( 2441 PWs) bands (ev): -21.8759 -12.9160 -10.5665 -9.7461 1.5912 1.7488 2.7470 2.9672 k = 0.2668-0.1650 0.0000 ( 2430 PWs) bands (ev): -22.5309 -11.8155 -10.5131 -9.6834 0.8393 1.7933 2.0329 2.9539 k = 0.2693-0.0609 0.0000 ( 2443 PWs) bands (ev): -22.8647 -10.9072 -10.8138 -9.6753 0.3805 1.3425 1.5616 3.1925 k = 0.2718 0.0432 0.0000 ( 2453 PWs) bands (ev): -22.8725 -10.9324 -10.9160 -9.5409 0.3702 1.3318 1.5515 3.1772 k = 0.3657 0.1964 0.0000 ( 2470 PWs) bands (ev): -21.4324 -14.1541 -10.2546 -9.2483 0.4782 2.3614 3.3872 3.5692 k = 0.3683 0.3005 0.0000 ( 2464 PWs) bands (ev): -20.6511 -15.1400 -11.0609 -8.3831 -0.7245 3.4589 4.2790 4.4771 k = 0.3708 0.4046 0.0000 ( 2469 PWs) bands (ev): -19.5839 -15.8870 -12.5614 -7.2368 -1.9221 4.9926 6.0107 6.3596 k = 0.3733 0.5087 0.0000 ( 2467 PWs) bands (ev): -18.2923 -16.3769 -14.2482 -5.9004 -3.1329 6.2703 6.8657 8.1388 k = 0.3758 0.6128 0.0000 ( 2475 PWs) bands (ev): -17.0388 -16.9172 -15.2851 -4.5068 -4.4314 5.9263 8.4622 8.6204 k = 0.3783 0.7169 0.0000 ( 2462 PWs) bands (ev): -18.1791 -16.4073 -14.3379 -5.8158 -3.1675 6.2564 7.0106 7.7311 k = 0.3506-0.4281 0.0000 ( 2464 PWs) bands (ev): -19.4969 -15.8546 -12.6951 -7.1562 -1.9098 5.0977 5.6021 6.4647 k = 0.3532-0.3240 0.0000 ( 2462 PWs) bands (ev): -20.5876 -15.0624 -11.2249 -8.3172 -0.6691 3.5232 3.9188 4.5496 k = 0.3557-0.2200 0.0000 ( 2460 PWs) bands (ev): -21.3907 -14.0390 -10.4402 -9.2022 0.5594 2.4114 3.3219 3.4350 k = 0.3582-0.1159 0.0000 ( 2441 PWs) bands (ev): -21.8833 -12.8910 -10.5918 -9.7561 1.6042 1.7377 2.7357 2.9565 k = 0.3607-0.0118 0.0000 ( 2460 PWs) bands (ev): -22.0554 -12.1834 -11.0035 -9.9516 1.5023 2.0502 2.4687 2.7138 k = 0.3632 0.0923 0.0000 ( 2463 PWs) bands (ev): -21.9040 -13.0279 -10.4127 -9.7797 1.5331 1.7109 2.7162 2.9299 k = 0.4572 0.2455 0.0000 ( 2483 PWs) bands (ev): -20.0274 -16.2633 -10.7317 -7.7967 -1.7131 3.4356 4.3854 5.3934 k = 0.4597 0.3496 0.0000 ( 2483 PWs) bands (ev): -19.1510 -17.1059 -11.3856 -7.0435 -2.5413 4.1123 5.6695 7.0429 k = 0.4622 0.4537 0.0000 ( 2481 PWs) bands (ev): -18.2877 -17.3934 -12.7347 -6.3176 -3.0211 5.9163 7.2617 7.4179 k = 0.4647 0.5578 0.0000 ( 2476 PWs) bands (ev): -18.2470 -16.4246 -14.2462 -5.8833 -3.1394 6.2714 6.9348 8.1313 k = 0.4672 0.6619 0.0000 ( 2462 PWs) bands (ev): -18.2161 -16.3565 -14.3528 -5.8467 -3.1374 6.2440 6.9537 7.7369 k = 0.4698 0.7660 0.0000 ( 2459 PWs) bands (ev): -18.1590 -17.3871 -12.8916 -6.2323 -3.0078 5.5080 7.3836 7.5195 k = 0.4421-0.3790 0.0000 ( 2448 PWs) bands (ev): -19.0482 -17.0614 -11.5670 -6.9528 -2.4999 3.7262 5.7869 6.7286 k = 0.4446-0.2749 0.0000 ( 2458 PWs) bands (ev): -19.9592 -16.1762 -10.9273 -7.7245 -1.6447 3.0780 4.4637 5.4665 k = 0.4471-0.1708 0.0000 ( 2462 PWs) bands (ev): -20.5974 -15.0427 -11.2399 -8.3286 -0.6543 3.5084 3.9275 4.5352 k = 0.4496-0.0668 0.0000 ( 2449 PWs) bands (ev): -20.9280 -13.8695 -12.1326 -8.6587 0.0769 3.0776 4.0300 4.3404 k = 0.4521 0.0373 0.0000 ( 2472 PWs) bands (ev): -20.9411 -13.9816 -11.9949 -8.6741 0.0404 3.0611 4.0180 4.3237 k = 0.4547 0.1414 0.0000 ( 2475 PWs) bands (ev): -20.6371 -15.1615 -11.0479 -8.3737 -0.7290 3.4749 4.2554 4.4933 k =-0.5486-0.2946 0.0000 ( 2494 PWs) bands (ev): -18.7070 -17.8264 -10.8954 -6.9314 -2.8415 3.3758 6.7074 6.8068 k =-0.5461-0.1905 0.0000 ( 2495 PWs) bands (ev): -19.1355 -17.1243 -11.3807 -7.0379 -2.5459 4.1038 5.6926 7.0648 k =-0.5436-0.0864 0.0000 ( 2481 PWs) bands (ev): -19.5535 -15.9264 -12.5490 -7.2201 -1.9294 5.0314 5.9833 6.3982 k =-0.5411 0.0176 0.0000 ( 2474 PWs) bands (ev): -19.6890 -14.9252 -13.6004 -7.2887 -1.5823 4.8358 5.5745 6.1787 k =-0.5386 0.1217 0.0000 ( 2464 PWs) bands (ev): -19.5190 -15.8181 -12.7135 -7.1791 -1.8843 5.0639 5.6107 6.4352 k =-0.5360 0.2258 0.0000 ( 2448 PWs) bands (ev): -19.0598 -17.0467 -11.5719 -6.9604 -2.4909 3.7287 5.7702 7.1462 k =-0.5637-0.9192 0.0000 ( 2430 PWs) bands (ev): -18.5702 -17.8080 -11.0941 -6.8374 -2.7906 3.0043 6.8345 6.9212 the Fermi energy is -4.4691 ev ! total energy = -22.85228767 Ry Harris-Foulkes estimate = -22.85228767 Ry estimated scf accuracy < 7.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 46.89095684 Ry hartree contribution = -22.90976618 Ry xc contribution = -6.96265186 Ry ewald contribution = -39.87059801 Ry smearing contrib. (-TS) = -0.00022847 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00264303 -0.00516424 0.00000000 atom 2 type 1 force = -0.00264303 0.00516424 0.00000000 Total force = 0.008204 Total SCF correction = 0.000011 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.49 -0.00000733 -0.00004909 0.00000000 -1.08 -7.22 0.00 -0.00004909 -0.00000264 0.00000000 -7.22 -0.39 0.00 0.00000000 0.00000000 0.00000000 0.00 0.00 0.00 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -22.8521019626 Ry enthalpy new = -22.8522876663 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0122139881 bohr new conv_thr = 0.0000000002 Ry new unit-cell volume = 557.66902 a.u.^3 ( 82.63802 Ang^3 ) density = 0.48269 g/cm^3 CELL_PARAMETERS (angstrom) 2.441234630 -0.064662371 0.000000000 -1.156810107 2.146323168 0.000000000 0.000000000 0.000000000 16.000000000 ATOMIC_POSITIONS (angstrom) C -0.041391852 -0.020080921 0.000000000 C 0.003729842 1.388883666 0.000000000 Writing output data file graphene_bc1_vc-relax.save Check: negative starting charge= -0.000388 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000388 negative rho (up, down): 3.535E-04 0.000E+00 extrapolated charge 7.98417, renormalised to 8.00000 total cpu time spent up to now is 191.4 secs Self-consistent Calculation iteration # 1 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 15.1 negative rho (up, down): 3.673E-04 0.000E+00 total cpu time spent up to now is 196.1 secs total energy = -22.85224599 Ry Harris-Foulkes estimate = -22.74373579 Ry estimated scf accuracy < 0.00007962 Ry iteration # 2 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.95E-07, avg # of iterations = 17.2 negative rho (up, down): 3.636E-04 0.000E+00 total cpu time spent up to now is 201.2 secs total energy = -22.85239160 Ry Harris-Foulkes estimate = -22.85242082 Ry estimated scf accuracy < 0.00006991 Ry iteration # 3 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.74E-07, avg # of iterations = 3.7 negative rho (up, down): 3.620E-04 0.000E+00 total cpu time spent up to now is 202.7 secs total energy = -22.85238138 Ry Harris-Foulkes estimate = -22.85239475 Ry estimated scf accuracy < 0.00002006 Ry iteration # 4 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 3.2 negative rho (up, down): 3.618E-04 0.000E+00 total cpu time spent up to now is 204.5 secs total energy = -22.85238923 Ry Harris-Foulkes estimate = -22.85239053 Ry estimated scf accuracy < 0.00000150 Ry iteration # 5 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 3.2 negative rho (up, down): 3.610E-04 0.000E+00 total cpu time spent up to now is 206.1 secs total energy = -22.85238991 Ry Harris-Foulkes estimate = -22.85238987 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 6.5 negative rho (up, down): 3.607E-04 0.000E+00 total cpu time spent up to now is 208.9 secs total energy = -22.85238991 Ry Harris-Foulkes estimate = -22.85238998 Ry estimated scf accuracy < 0.00000012 Ry iteration # 7 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 4.1 negative rho (up, down): 3.605E-04 0.000E+00 total cpu time spent up to now is 211.1 secs total energy = -22.85238992 Ry Harris-Foulkes estimate = -22.85238992 Ry estimated scf accuracy < 3.6E-09 Ry iteration # 8 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.52E-11, avg # of iterations = 3.7 negative rho (up, down): 3.606E-04 0.000E+00 total cpu time spent up to now is 213.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev): -24.0364 -12.3094 -7.5645 -7.4667 -1.2061 -0.2623 -0.0661 1.6053 k = 0.0028 0.1042 0.0000 ( 2455 PWs) bands (ev): -23.8707 -12.1081 -8.1702 -7.8543 -0.9801 -0.0328 0.1655 1.8331 k = 0.0055 0.2084 0.0000 ( 2456 PWs) bands (ev): -23.3754 -11.5097 -9.7939 -8.6746 -0.3020 0.6541 0.8603 2.5134 k = 0.0083 0.3127 0.0000 ( 2457 PWs) bands (ev): -22.5561 -11.8929 -10.5331 -9.5782 0.8260 1.7789 2.0179 2.9393 k = 0.0110 0.4169 0.0000 ( 2470 PWs) bands (ev): -21.4237 -14.1080 -10.3298 -9.2277 0.5297 2.3918 3.4159 3.5134 k = 0.0138 0.5211 0.0000 ( 2483 PWs) bands (ev): -20.0031 -16.2332 -10.8141 -7.7562 -1.6790 3.3070 4.4318 5.4389 k =-0.0166-0.6253 0.0000 ( 2494 PWs) bands (ev): -18.6382 -17.8412 -10.9803 -6.8731 -2.8245 3.2401 6.7842 6.8734 k = 0.0916 0.0494 0.0000 ( 2455 PWs) bands (ev): -23.8713 -12.1087 -8.2020 -7.8220 -0.9809 -0.0335 0.1647 1.8323 k = 0.0944 0.1536 0.0000 ( 2459 PWs) bands (ev): -23.5420 -11.7099 -9.2143 -8.5299 -0.5300 0.4234 0.6265 2.2854 k = 0.0971 0.2578 0.0000 ( 2459 PWs) bands (ev): -22.8860 -10.9223 -10.8913 -9.5788 0.3726 1.3345 1.5518 3.1820 k = 0.0999 0.3620 0.0000 ( 2455 PWs) bands (ev): -21.9114 -12.9645 -10.4890 -9.7758 1.5819 1.7222 2.7238 2.9395 k = 0.1027 0.4663 0.0000 ( 2464 PWs) bands (ev): -20.6346 -15.1049 -11.1338 -8.3537 -0.6857 3.4962 4.1518 4.5146 k = 0.1054 0.5705 0.0000 ( 2483 PWs) bands (ev): -19.1113 -17.0936 -11.4648 -6.9920 -2.5223 3.9729 5.7311 7.1045 k = 0.0751-0.5759 0.0000 ( 2495 PWs) bands (ev): -19.0990 -17.1082 -11.4608 -6.9872 -2.5265 3.9667 5.7489 7.1213 k = 0.0778-0.4717 0.0000 ( 2475 PWs) bands (ev): -20.6238 -15.1220 -11.1234 -8.3459 -0.6901 3.5086 4.1347 4.5274 k = 0.0806-0.3675 0.0000 ( 2463 PWs) bands (ev): -21.9029 -12.9791 -10.4764 -9.7687 1.5822 1.7328 2.7343 2.9499 k = 0.0833-0.2633 0.0000 ( 2453 PWs) bands (ev): -22.8799 -10.9168 -10.8887 -9.5810 0.3802 1.3417 1.5594 3.1886 k = 0.0861-0.1590 0.0000 ( 2452 PWs) bands (ev): -23.5384 -11.7066 -9.1564 -8.5880 -0.5254 0.4278 0.6311 2.2897 k = 0.0889-0.0548 0.0000 ( 2430 PWs) bands (ev): -23.8701 -12.1076 -8.1162 -7.9083 -0.9793 -0.0320 0.1663 1.8338 k = 0.1833 0.0988 0.0000 ( 2456 PWs) bands (ev): -23.3777 -11.5121 -9.8294 -8.6356 -0.3050 0.6512 0.8573 2.5104 k = 0.1860 0.2030 0.0000 ( 2459 PWs) bands (ev): -22.8877 -10.9240 -10.9197 -9.5463 0.3704 1.3323 1.5496 3.1790 k = 0.1888 0.3072 0.0000 ( 2449 PWs) bands (ev): -22.0764 -12.2069 -10.9677 -9.9626 1.4958 2.0578 2.4627 2.7055 k = 0.1915 0.4114 0.0000 ( 2454 PWs) bands (ev): -20.9571 -13.9253 -12.0528 -8.6742 0.0652 3.0619 4.0189 4.3229 k = 0.1943 0.5156 0.0000 ( 2469 PWs) bands (ev): -19.5587 -15.8680 -12.6250 -7.1998 -1.9043 5.0426 5.8675 5.8930 k = 0.1971 0.6199 0.0000 ( 2481 PWs) bands (ev): -18.2217 -17.4129 -12.8036 -6.2622 -3.0200 5.7684 7.3390 7.4783 k = 0.1667-0.5265 0.0000 ( 2481 PWs) bands (ev): -19.5350 -15.8993 -12.6146 -7.1857 -1.9118 5.0728 5.8481 5.9167 k = 0.1695-0.4223 0.0000 ( 2472 PWs) bands (ev): -20.9378 -13.9505 -12.0426 -8.6593 0.0663 3.0862 4.0412 4.3468 k = 0.1722-0.3181 0.0000 ( 2460 PWs) bands (ev): -22.0620 -12.1883 -10.9963 -9.9503 1.5139 2.0737 2.4797 2.7234 k = 0.1750-0.2139 0.0000 ( 2443 PWs) bands (ev): -22.8781 -10.9152 -10.8531 -9.6213 0.3825 1.3439 1.5616 3.1929 k = 0.1777-0.1097 0.0000 ( 2438 PWs) bands (ev): -23.3730 -11.5076 -9.7465 -8.7258 -0.2989 0.6571 0.8634 2.5163 k = 0.1805-0.0054 0.0000 ( 2452 PWs) bands (ev): -23.5402 -11.7083 -9.1819 -8.5624 -0.5277 0.4256 0.6288 2.2875 k = 0.2749 0.1482 0.0000 ( 2457 PWs) bands (ev): -22.5613 -11.9262 -10.5383 -9.5355 0.8194 1.7717 2.0112 2.9219 k = 0.2776 0.2524 0.0000 ( 2455 PWs) bands (ev): -21.9160 -12.9974 -10.4457 -9.7803 1.5646 1.7164 2.7192 2.9336 k = 0.2804 0.3566 0.0000 ( 2454 PWs) bands (ev): -20.9600 -13.9517 -12.0201 -8.6771 0.0559 3.0583 4.0162 4.3192 k = 0.2832 0.4608 0.0000 ( 2461 PWs) bands (ev): -19.7166 -14.9289 -13.5803 -7.2943 -1.5816 4.8219 5.5745 6.1637 k = 0.2859 0.5650 0.0000 ( 2467 PWs) bands (ev): -18.2557 -16.3836 -14.2950 -5.8585 -3.1389 6.2778 6.9289 7.9956 k = 0.2887 0.6692 0.0000 ( 2476 PWs) bands (ev): -18.2193 -16.4226 -14.2925 -5.8432 -3.1464 6.2796 6.9828 7.9894 k = 0.2583-0.4771 0.0000 ( 2474 PWs) bands (ev): -19.6840 -14.9417 -13.6006 -7.2724 -1.5789 4.8636 5.6008 6.2043 k = 0.2611-0.3729 0.0000 ( 2449 PWs) bands (ev): -20.9346 -13.9192 -12.0805 -8.6569 0.0774 3.0900 4.0440 4.3505 k = 0.2638-0.2687 0.0000 ( 2441 PWs) bands (ev): -21.8980 -12.9396 -10.5275 -9.7647 1.6022 1.7388 2.7394 2.9559 k = 0.2666-0.1645 0.0000 ( 2430 PWs) bands (ev): -22.5505 -11.8513 -10.5284 -9.6301 0.8328 1.7859 2.0247 2.9598 k = 0.2694-0.0603 0.0000 ( 2443 PWs) bands (ev): -22.8810 -10.9180 -10.8527 -9.6220 0.3787 1.3403 1.5578 3.1881 k = 0.2721 0.0439 0.0000 ( 2453 PWs) bands (ev): -22.8846 -10.9214 -10.9169 -9.5491 0.3742 1.3358 1.5533 3.1824 k = 0.3665 0.1975 0.0000 ( 2470 PWs) bands (ev): -21.4329 -14.1364 -10.2844 -9.2366 0.5083 2.3809 3.4053 3.5582 k = 0.3693 0.3018 0.0000 ( 2464 PWs) bands (ev): -20.6434 -15.1336 -11.0878 -8.3620 -0.7057 3.4877 4.2266 4.5054 k = 0.3720 0.4060 0.0000 ( 2469 PWs) bands (ev): -19.5661 -15.8942 -12.5858 -7.2069 -1.9178 5.0345 5.8899 5.9511 k = 0.3748 0.5102 0.0000 ( 2467 PWs) bands (ev): -18.2617 -16.4015 -14.2691 -5.8642 -3.1426 6.2845 6.9242 8.0830 k = 0.3776 0.6144 0.0000 ( 2475 PWs) bands (ev): -16.9984 -16.9581 -15.2990 -4.4678 -4.4535 5.9390 8.5515 8.6053 k = 0.3803 0.7186 0.0000 ( 2462 PWs) bands (ev): -18.2136 -16.3998 -14.3234 -5.8401 -3.1384 6.2716 6.9877 7.8949 k = 0.3499-0.4278 0.0000 ( 2464 PWs) bands (ev): -19.5271 -15.8680 -12.6603 -7.1809 -1.8936 5.0805 5.7589 6.4447 k = 0.3527-0.3235 0.0000 ( 2462 PWs) bands (ev): -20.6144 -15.0879 -11.1771 -8.3394 -0.6653 3.5165 4.0570 4.5370 k = 0.3555-0.2193 0.0000 ( 2460 PWs) bands (ev): -21.4138 -14.0735 -10.3838 -9.2202 0.5559 2.4029 3.4268 3.4480 k = 0.3582-0.1151 0.0000 ( 2441 PWs) bands (ev): -21.9021 -12.9317 -10.5346 -9.7684 1.6028 1.7334 2.7341 2.9505 k = 0.3610-0.0109 0.0000 ( 2460 PWs) bands (ev): -22.0690 -12.1946 -10.9857 -9.9569 1.5049 2.0675 2.4712 2.7144 k = 0.3637 0.0933 0.0000 ( 2463 PWs) bands (ev): -21.9116 -13.0043 -10.4401 -9.7770 1.5655 1.7217 2.7244 2.9388 k = 0.4581 0.2469 0.0000 ( 2483 PWs) bands (ev): -20.0180 -16.2550 -10.7670 -7.7692 -1.6995 3.3866 4.4150 5.4228 k = 0.4609 0.3511 0.0000 ( 2483 PWs) bands (ev): -19.1272 -17.1136 -11.4191 -7.0051 -2.5407 4.0564 5.7143 6.6791 k = 0.4637 0.4554 0.0000 ( 2481 PWs) bands (ev): -18.2469 -17.4198 -12.7658 -6.2761 -3.0301 5.8592 7.3165 7.4522 k = 0.4664 0.5596 0.0000 ( 2476 PWs) bands (ev): -18.2433 -16.4207 -14.2686 -5.8576 -3.1449 6.2848 6.9515 8.0796 k = 0.4692 0.6638 0.0000 ( 2462 PWs) bands (ev): -18.2315 -16.3799 -14.3254 -5.8487 -3.1332 6.2700 6.9609 7.8979 k = 0.4719 0.7680 0.0000 ( 2459 PWs) bands (ev): -18.1986 -17.3978 -12.8482 -6.2538 -3.0009 5.6716 7.3663 7.5021 k = 0.4416-0.3784 0.0000 ( 2448 PWs) bands (ev): -19.0828 -17.0823 -11.5141 -6.9785 -2.4996 3.8794 5.7665 6.7165 k = 0.4443-0.2742 0.0000 ( 2458 PWs) bands (ev): -19.9873 -16.2064 -10.8691 -7.7464 -1.6515 3.2235 4.4493 5.4552 k = 0.4471-0.1699 0.0000 ( 2462 PWs) bands (ev): -20.6197 -15.0794 -11.1826 -8.3435 -0.6624 3.5103 4.0645 4.5305 k = 0.4499-0.0657 0.0000 ( 2449 PWs) bands (ev): -20.9440 -13.9056 -12.0873 -8.6648 0.0784 3.0780 4.0328 4.3386 k = 0.4526 0.0385 0.0000 ( 2472 PWs) bands (ev): -20.9500 -13.9635 -12.0166 -8.6701 0.0580 3.0705 4.0273 4.3312 k = 0.4554 0.1427 0.0000 ( 2475 PWs) bands (ev): -20.6378 -15.1422 -11.0829 -8.3583 -0.7072 3.4939 4.2170 4.5117 k =-0.5498-0.2963 0.0000 ( 2494 PWs) bands (ev): -18.6655 -17.8502 -10.9326 -6.8889 -2.8433 3.3228 6.7574 6.8478 k =-0.5470-0.1921 0.0000 ( 2495 PWs) bands (ev): -19.1209 -17.1211 -11.4171 -7.0029 -2.5425 4.0528 5.7234 6.6858 k =-0.5442-0.0879 0.0000 ( 2481 PWs) bands (ev): -19.5540 -15.9099 -12.5811 -7.2003 -1.9204 5.0497 5.9020 5.9399 k =-0.5415 0.0163 0.0000 ( 2474 PWs) bands (ev): -19.6998 -14.9332 -13.5933 -7.2844 -1.5780 4.8430 5.5872 6.1842 k =-0.5387 0.1206 0.0000 ( 2464 PWs) bands (ev): -19.5387 -15.8522 -12.6660 -7.1885 -1.8886 5.0657 5.7677 5.9080 k =-0.5360 0.2248 0.0000 ( 2448 PWs) bands (ev): -19.0888 -17.0751 -11.5161 -6.9811 -2.4972 3.8821 5.7576 7.1310 k =-0.5663-0.9216 0.0000 ( 2430 PWs) bands (ev): -18.6127 -17.8238 -11.0353 -6.8631 -2.7959 3.1543 6.8109 6.9014 the Fermi energy is -4.4606 ev ! total energy = -22.85238992 Ry Harris-Foulkes estimate = -22.85238992 Ry estimated scf accuracy < 9.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 46.97414221 Ry hartree contribution = -22.94937775 Ry xc contribution = -6.96697723 Ry ewald contribution = -39.90994287 Ry smearing contrib. (-TS) = -0.00023428 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00358500 -0.00048251 0.00000000 atom 2 type 1 force = -0.00358500 0.00048251 0.00000000 Total force = 0.005116 Total SCF correction = 0.000002 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.28 0.00001194 -0.00002034 0.00000000 1.76 -2.99 0.00 -0.00002034 0.00001408 0.00000000 -2.99 2.07 0.00 0.00000000 0.00000000 0.00000000 0.00 0.00 0.00 number of scf cycles = 7 number of bfgs steps = 6 enthalpy old = -22.8522876663 Ry enthalpy new = -22.8523899237 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0084481693 bohr new conv_thr = 0.0000000001 Ry new unit-cell volume = 558.16071 a.u.^3 ( 82.71088 Ang^3 ) density = 0.48226 g/cm^3 CELL_PARAMETERS (angstrom) 2.442432633 -0.068677009 0.000000000 -1.161043279 2.149155331 0.000000000 0.000000000 0.000000000 16.000000000 ATOMIC_POSITIONS (angstrom) C -0.040390375 -0.020188044 0.000000000 C 0.000340120 1.389653832 0.000000000 Writing output data file graphene_bc1_vc-relax.save Check: negative starting charge= -0.000388 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000387 negative rho (up, down): 3.602E-04 0.000E+00 extrapolated charge 8.00705, renormalised to 8.00000 total cpu time spent up to now is 213.6 secs Self-consistent Calculation iteration # 1 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 13.1 negative rho (up, down): 3.568E-04 0.000E+00 total cpu time spent up to now is 217.3 secs total energy = -22.85239654 Ry Harris-Foulkes estimate = -22.90088313 Ry estimated scf accuracy < 0.00001408 Ry iteration # 2 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.76E-07, avg # of iterations = 14.5 negative rho (up, down): 3.590E-04 0.000E+00 total cpu time spent up to now is 221.3 secs total energy = -22.85242478 Ry Harris-Foulkes estimate = -22.85243123 Ry estimated scf accuracy < 0.00001311 Ry iteration # 3 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.64E-07, avg # of iterations = 2.1 negative rho (up, down): 3.606E-04 0.000E+00 total cpu time spent up to now is 222.9 secs total energy = -22.85242251 Ry Harris-Foulkes estimate = -22.85242539 Ry estimated scf accuracy < 0.00000392 Ry iteration # 4 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.90E-08, avg # of iterations = 3.4 negative rho (up, down): 3.607E-04 0.000E+00 total cpu time spent up to now is 224.9 secs total energy = -22.85242394 Ry Harris-Foulkes estimate = -22.85242395 Ry estimated scf accuracy < 0.00000005 Ry iteration # 5 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.21E-10, avg # of iterations = 5.9 negative rho (up, down): 3.616E-04 0.000E+00 total cpu time spent up to now is 227.7 secs total energy = -22.85242407 Ry Harris-Foulkes estimate = -22.85242408 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 4.0 negative rho (up, down): 3.616E-04 0.000E+00 total cpu time spent up to now is 229.7 secs total energy = -22.85242408 Ry Harris-Foulkes estimate = -22.85242409 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 3.0 negative rho (up, down): 3.616E-04 0.000E+00 total cpu time spent up to now is 231.2 secs total energy = -22.85242408 Ry Harris-Foulkes estimate = -22.85242408 Ry estimated scf accuracy < 2.1E-10 Ry iteration # 8 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.63E-12, avg # of iterations = 5.4 negative rho (up, down): 3.616E-04 0.000E+00 total cpu time spent up to now is 233.8 secs total energy = -22.85242408 Ry Harris-Foulkes estimate = -22.85242408 Ry estimated scf accuracy < 6.4E-10 Ry iteration # 9 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.63E-12, avg # of iterations = 1.0 negative rho (up, down): 3.616E-04 0.000E+00 total cpu time spent up to now is 235.1 secs total energy = -22.85242408 Ry Harris-Foulkes estimate = -22.85242408 Ry estimated scf accuracy < 2.4E-10 Ry iteration # 10 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.63E-12, avg # of iterations = 1.7 negative rho (up, down): 3.616E-04 0.000E+00 total cpu time spent up to now is 236.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev): -24.0297 -12.3043 -7.5310 -7.5093 -1.2060 -0.2626 -0.0659 1.6053 k = 0.0029 0.1042 0.0000 ( 2455 PWs) bands (ev): -23.8642 -12.1033 -8.1647 -7.8683 -0.9802 -0.0332 0.1655 1.8329 k = 0.0059 0.2084 0.0000 ( 2456 PWs) bands (ev): -23.3692 -11.5054 -9.7926 -8.6825 -0.3025 0.6532 0.8597 2.5127 k = 0.0088 0.3125 0.0000 ( 2457 PWs) bands (ev): -22.5503 -11.8915 -10.5298 -9.5844 0.8247 1.7769 2.0164 2.9291 k = 0.0117 0.4167 0.0000 ( 2470 PWs) bands (ev): -21.4185 -14.1056 -10.3350 -9.2258 0.5226 2.3893 3.4129 3.4968 k = 0.0146 0.5209 0.0000 ( 2483 PWs) bands (ev): -19.9989 -16.2297 -10.8188 -7.7562 -1.6827 3.2848 4.4276 5.4342 k =-0.0176-0.6251 0.0000 ( 2494 PWs) bands (ev): -18.6366 -17.8349 -10.9848 -6.8747 -2.8261 3.2174 6.7789 6.8685 k = 0.0917 0.0495 0.0000 ( 2455 PWs) bands (ev): -23.8643 -12.1034 -8.1732 -7.8596 -0.9803 -0.0333 0.1654 1.8328 k = 0.0946 0.1537 0.0000 ( 2459 PWs) bands (ev): -23.5341 -11.7039 -9.1943 -8.5569 -0.5283 0.4246 0.6281 2.2868 k = 0.0975 0.2579 0.0000 ( 2459 PWs) bands (ev): -22.8773 -10.9160 -10.8915 -9.5835 0.3751 1.3363 1.5542 3.1838 k = 0.1005 0.3621 0.0000 ( 2455 PWs) bands (ev): -21.9022 -12.9700 -10.4874 -9.7699 1.5722 1.7250 2.7259 2.9418 k = 0.1034 0.4662 0.0000 ( 2464 PWs) bands (ev): -20.6251 -15.1100 -11.1330 -8.3491 -0.6940 3.4980 4.1222 4.5167 k = 0.1063 0.5704 0.0000 ( 2483 PWs) bands (ev): -19.1026 -17.0958 -11.4670 -6.9908 -2.5270 3.9472 5.7342 7.1069 k = 0.0741-0.5755 0.0000 ( 2495 PWs) bands (ev): -19.1013 -17.0973 -11.4667 -6.9908 -2.5269 3.9460 5.7360 7.1084 k = 0.0770-0.4714 0.0000 ( 2475 PWs) bands (ev): -20.6240 -15.1115 -11.1328 -8.3488 -0.6930 3.4988 4.1195 4.5177 k = 0.0800-0.3672 0.0000 ( 2463 PWs) bands (ev): -21.9012 -12.9703 -10.4879 -9.7696 1.5737 1.7259 2.7267 2.9426 k = 0.0829-0.2630 0.0000 ( 2453 PWs) bands (ev): -22.8767 -10.9157 -10.8871 -9.5882 0.3757 1.3369 1.5548 3.1844 k = 0.0858-0.1588 0.0000 ( 2452 PWs) bands (ev): -23.5337 -11.7037 -9.1786 -8.5728 -0.5280 0.4249 0.6286 2.2871 k = 0.0887-0.0547 0.0000 ( 2430 PWs) bands (ev): -23.8641 -12.1033 -8.1546 -7.8777 -0.9801 -0.0332 0.1655 1.8329 k = 0.1833 0.0990 0.0000 ( 2456 PWs) bands (ev): -23.3696 -11.5058 -9.8008 -8.6736 -0.3030 0.6527 0.8592 2.5122 k = 0.1863 0.2032 0.0000 ( 2459 PWs) bands (ev): -22.8777 -10.9163 -10.8975 -9.5765 0.3747 1.3359 1.5536 3.1833 k = 0.1892 0.3074 0.0000 ( 2449 PWs) bands (ev): -22.0647 -12.2031 -10.9784 -9.9541 1.5021 2.0521 2.4679 2.7116 k = 0.1921 0.4116 0.0000 ( 2454 PWs) bands (ev): -20.9439 -13.9366 -12.0489 -8.6658 0.0563 3.0699 4.0254 4.3306 k = 0.1951 0.5157 0.0000 ( 2469 PWs) bands (ev): -19.5444 -15.8796 -12.6223 -7.1936 -1.9135 5.0516 5.8355 5.8985 k = 0.1980 0.6199 0.0000 ( 2481 PWs) bands (ev): -18.2203 -17.4076 -12.8061 -6.2645 -3.0226 5.7436 7.3360 7.4693 k = 0.1658-0.5260 0.0000 ( 2481 PWs) bands (ev): -19.5419 -15.8821 -12.6223 -7.1933 -1.9121 5.0540 5.8319 5.8999 k = 0.1687-0.4218 0.0000 ( 2472 PWs) bands (ev): -20.9417 -13.9367 -12.0515 -8.6653 0.0592 3.0721 4.0271 4.3326 k = 0.1716-0.3177 0.0000 ( 2460 PWs) bands (ev): -22.0631 -12.1942 -10.9894 -9.9537 1.5037 2.0568 2.4693 2.7130 k = 0.1745-0.2135 0.0000 ( 2443 PWs) bands (ev): -22.8766 -10.9158 -10.8826 -9.5930 0.3757 1.3369 1.5549 3.1841 k = 0.1775-0.1093 0.0000 ( 2438 PWs) bands (ev): -23.3691 -11.5056 -9.7851 -8.6903 -0.3024 0.6532 0.8598 2.5127 k = 0.1804-0.0051 0.0000 ( 2452 PWs) bands (ev): -23.5340 -11.7040 -9.1851 -8.5662 -0.5283 0.4246 0.6281 2.2868 k = 0.2750 0.1486 0.0000 ( 2457 PWs) bands (ev): -22.5512 -11.8987 -10.5305 -9.5752 0.8235 1.7757 2.0153 2.9254 k = 0.2779 0.2527 0.0000 ( 2455 PWs) bands (ev): -21.9030 -12.9768 -10.4785 -9.7705 1.5687 1.7240 2.7250 2.9407 k = 0.2809 0.3569 0.0000 ( 2454 PWs) bands (ev): -20.9444 -13.9420 -12.0423 -8.6662 0.0543 3.0692 4.0249 4.3298 k = 0.2838 0.4611 0.0000 ( 2461 PWs) bands (ev): -19.6984 -14.9378 -13.5850 -7.2839 -1.5892 4.8361 5.5813 6.1772 k = 0.2867 0.5653 0.0000 ( 2467 PWs) bands (ev): -18.2370 -16.3997 -14.2926 -5.8532 -3.1479 6.2719 6.9469 7.9685 k = 0.2896 0.6694 0.0000 ( 2476 PWs) bands (ev): -18.2334 -16.4023 -14.2939 -5.8536 -3.1460 6.2708 6.9516 7.9672 k = 0.2574-0.4765 0.0000 ( 2474 PWs) bands (ev): -19.6950 -14.9340 -13.5929 -7.2837 -1.5850 4.8400 5.5826 6.1809 k = 0.2604-0.3723 0.0000 ( 2449 PWs) bands (ev): -20.9415 -13.9332 -12.0550 -8.6656 0.0604 3.0721 4.0272 4.3325 k = 0.2633-0.2681 0.0000 ( 2441 PWs) bands (ev): -21.9010 -12.9656 -10.4931 -9.7699 1.5755 1.7260 2.7270 2.9427 k = 0.2662-0.1640 0.0000 ( 2430 PWs) bands (ev): -22.5500 -11.8856 -10.5301 -9.5905 0.8248 1.7768 2.0164 2.9315 k = 0.2691-0.0598 0.0000 ( 2443 PWs) bands (ev): -22.8771 -10.9162 -10.8834 -9.5922 0.3751 1.3362 1.5541 3.1838 k = 0.2721 0.0444 0.0000 ( 2453 PWs) bands (ev): -22.8775 -10.9164 -10.8940 -9.5804 0.3747 1.3359 1.5537 3.1833 k = 0.3667 0.1981 0.0000 ( 2470 PWs) bands (ev): -21.4202 -14.1116 -10.3256 -9.2270 0.5179 2.3875 3.4109 3.5055 k = 0.3696 0.3023 0.0000 ( 2464 PWs) bands (ev): -20.6267 -15.1159 -11.1237 -8.3501 -0.6985 3.4966 4.1358 4.5150 k = 0.3725 0.4064 0.0000 ( 2469 PWs) bands (ev): -19.5457 -15.8850 -12.6144 -7.1943 -1.9169 5.0502 5.8506 5.8977 k = 0.3755 0.5106 0.0000 ( 2467 PWs) bands (ev): -18.2379 -16.4037 -14.2873 -5.8535 -3.1494 6.2733 6.9460 7.9846 k = 0.3784 0.6148 0.0000 ( 2475 PWs) bands (ev): -16.9801 -16.9767 -15.2935 -4.4669 -4.4623 5.9329 8.5660 8.5706 k = 0.3813 0.7190 0.0000 ( 2462 PWs) bands (ev): -18.2336 -16.3986 -14.2976 -5.8552 -3.1430 6.2701 6.9521 7.9629 k = 0.3491-0.4270 0.0000 ( 2464 PWs) bands (ev): -19.5415 -15.8785 -12.6269 -7.1948 -1.9089 5.0543 5.8278 6.4176 k = 0.3520-0.3228 0.0000 ( 2462 PWs) bands (ev): -20.6235 -15.1076 -11.1381 -8.3501 -0.6900 3.4990 4.1167 4.5178 k = 0.3550-0.2186 0.0000 ( 2460 PWs) bands (ev): -21.4180 -14.1013 -10.3410 -9.2267 0.5259 2.3895 3.4131 3.5002 k = 0.3579-0.1144 0.0000 ( 2441 PWs) bands (ev): -21.9018 -12.9646 -10.4940 -9.7705 1.5752 1.7251 2.7261 2.9418 k = 0.3608-0.0103 0.0000 ( 2460 PWs) bands (ev): -22.0644 -12.1969 -10.9857 -9.9546 1.5021 2.0549 2.4678 2.7114 k = 0.3637 0.0939 0.0000 ( 2463 PWs) bands (ev): -21.9028 -12.9760 -10.4798 -9.7708 1.5699 1.7240 2.7249 2.9407 k = 0.4583 0.2476 0.0000 ( 2483 PWs) bands (ev): -20.0015 -16.2343 -10.8092 -7.7577 -1.6878 3.2993 4.4247 5.4314 k = 0.4613 0.3518 0.0000 ( 2483 PWs) bands (ev): -19.1052 -17.1002 -11.4578 -6.9921 -2.5320 3.9623 5.7313 6.6891 k = 0.4642 0.4560 0.0000 ( 2481 PWs) bands (ev): -18.2240 -17.4104 -12.7984 -6.2656 -3.0264 5.7602 7.3322 7.4639 k = 0.4671 0.5601 0.0000 ( 2476 PWs) bands (ev): -18.2374 -16.4032 -14.2886 -5.8550 -3.1474 6.2722 6.9461 7.9840 k = 0.4701 0.6643 0.0000 ( 2462 PWs) bands (ev): -18.2367 -16.3955 -14.2976 -5.8562 -3.1428 6.2701 6.9473 7.9634 k = 0.4730 0.7685 0.0000 ( 2459 PWs) bands (ev): -18.2219 -17.4015 -12.8109 -6.2682 -3.0166 5.7396 7.3354 7.4710 k = 0.4408-0.3775 0.0000 ( 2448 PWs) bands (ev): -19.1009 -17.0931 -11.4719 -6.9937 -2.5211 3.9437 5.7363 6.6923 k = 0.4437-0.2733 0.0000 ( 2458 PWs) bands (ev): -19.9982 -16.2261 -10.8242 -7.7584 -1.6781 3.2827 4.4279 5.4344 k = 0.4466-0.1691 0.0000 ( 2462 PWs) bands (ev): -20.6245 -15.1062 -11.1390 -8.3507 -0.6898 3.4980 4.1184 4.5168 k = 0.4495-0.0649 0.0000 ( 2449 PWs) bands (ev): -20.9432 -13.9315 -12.0554 -8.6667 0.0598 3.0701 4.0253 4.3306 k = 0.4525 0.0393 0.0000 ( 2472 PWs) bands (ev): -20.9439 -13.9403 -12.0453 -8.6668 0.0566 3.0693 4.0247 4.3298 k = 0.4554 0.1434 0.0000 ( 2475 PWs) bands (ev): -20.6265 -15.1160 -11.1243 -8.3504 -0.6974 3.4964 4.1346 4.5150 k =-0.5500-0.2971 0.0000 ( 2494 PWs) bands (ev): -18.6407 -17.8379 -10.9752 -6.8761 -2.8315 3.2324 6.7747 6.8633 k =-0.5471-0.1930 0.0000 ( 2495 PWs) bands (ev): -19.1050 -17.1005 -11.4578 -6.9924 -2.5316 3.9617 5.7315 6.6888 k =-0.5441-0.0888 0.0000 ( 2481 PWs) bands (ev): -19.5453 -15.8849 -12.6152 -7.1950 -1.9151 5.0500 5.8491 5.8973 k =-0.5412 0.0154 0.0000 ( 2474 PWs) bands (ev): -19.6978 -14.9337 -13.5903 -7.2853 -1.5860 4.8364 5.5805 6.1774 k =-0.5383 0.1196 0.0000 ( 2464 PWs) bands (ev): -19.5436 -15.8759 -12.6277 -7.1959 -1.9086 5.0520 5.8306 5.8980 k =-0.5354 0.2238 0.0000 ( 2448 PWs) bands (ev): -19.1020 -17.0918 -11.4722 -6.9941 -2.5209 3.9443 5.7348 7.1071 k =-0.5676-0.9222 0.0000 ( 2430 PWs) bands (ev): -18.6379 -17.8287 -10.9897 -6.8786 -2.8195 3.2158 6.7778 6.8701 the Fermi energy is -4.4646 ev ! total energy = -22.85242408 Ry Harris-Foulkes estimate = -22.85242408 Ry estimated scf accuracy < 6.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 46.93674300 Ry hartree contribution = -22.93157640 Ry xc contribution = -6.96507288 Ry ewald contribution = -39.89228333 Ry smearing contrib. (-TS) = -0.00023447 Ry convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00079242 0.00007957 0.00000000 atom 2 type 1 force = -0.00079242 -0.00007957 0.00000000 Total force = 0.001126 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.50 0.00000422 -0.00000195 0.00000000 0.62 -0.29 0.00 -0.00000195 0.00000587 0.00000000 -0.29 0.86 0.00 0.00000000 0.00000000 0.00000000 0.00 0.00 0.00 number of scf cycles = 8 number of bfgs steps = 7 enthalpy old = -22.8523899237 Ry enthalpy new = -22.8524240794 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0017681680 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 558.46627 a.u.^3 ( 82.75616 Ang^3 ) density = 0.48200 g/cm^3 CELL_PARAMETERS (angstrom) 2.443014714 -0.069191143 0.000000000 -1.161782631 2.150066935 0.000000000 0.000000000 0.000000000 16.000000000 ATOMIC_POSITIONS (angstrom) C -0.040179510 -0.020179103 0.000000000 C -0.000179398 1.390084675 0.000000000 Writing output data file graphene_bc1_vc-relax.save Check: negative starting charge= -0.000387 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000387 negative rho (up, down): 3.613E-04 0.000E+00 extrapolated charge 8.00438, renormalised to 8.00000 total cpu time spent up to now is 237.4 secs Self-consistent Calculation iteration # 1 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.22E-08, avg # of iterations = 2.4 negative rho (up, down): 3.583E-04 0.000E+00 total cpu time spent up to now is 241.8 secs total energy = -22.85241577 Ry Harris-Foulkes estimate = -22.88250354 Ry estimated scf accuracy < 0.00000551 Ry iteration # 2 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.89E-08, avg # of iterations = 9.2 negative rho (up, down): 3.596E-04 0.000E+00 total cpu time spent up to now is 245.1 secs total energy = -22.85242598 Ry Harris-Foulkes estimate = -22.85242901 Ry estimated scf accuracy < 0.00000532 Ry iteration # 3 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.66E-08, avg # of iterations = 1.6 negative rho (up, down): 3.599E-04 0.000E+00 total cpu time spent up to now is 246.5 secs total energy = -22.85242559 Ry Harris-Foulkes estimate = -22.85242622 Ry estimated scf accuracy < 0.00000159 Ry iteration # 4 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.99E-08, avg # of iterations = 2.8 negative rho (up, down): 3.601E-04 0.000E+00 total cpu time spent up to now is 248.1 secs total energy = -22.85242569 Ry Harris-Foulkes estimate = -22.85242580 Ry estimated scf accuracy < 0.00000041 Ry iteration # 5 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.17E-09, avg # of iterations = 3.1 negative rho (up, down): 3.601E-04 0.000E+00 total cpu time spent up to now is 250.0 secs total energy = -22.85242584 Ry Harris-Foulkes estimate = -22.85242582 Ry estimated scf accuracy < 0.00000011 Ry iteration # 6 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.7 negative rho (up, down): 3.606E-04 0.000E+00 total cpu time spent up to now is 251.6 secs total energy = -22.85242578 Ry Harris-Foulkes estimate = -22.85242585 Ry estimated scf accuracy < 0.00000012 Ry iteration # 7 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 3.0 negative rho (up, down): 3.610E-04 0.000E+00 total cpu time spent up to now is 253.2 secs total energy = -22.85242581 Ry Harris-Foulkes estimate = -22.85242580 Ry estimated scf accuracy < 7.3E-09 Ry iteration # 8 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.12E-11, avg # of iterations = 3.8 negative rho (up, down): 3.611E-04 0.000E+00 total cpu time spent up to now is 255.3 secs total energy = -22.85242581 Ry Harris-Foulkes estimate = -22.85242581 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.12E-11, avg # of iterations = 1.0 negative rho (up, down): 3.611E-04 0.000E+00 total cpu time spent up to now is 256.7 secs total energy = -22.85242581 Ry Harris-Foulkes estimate = -22.85242581 Ry estimated scf accuracy < 7.9E-09 Ry iteration # 10 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.12E-11, avg # of iterations = 1.0 negative rho (up, down): 3.610E-04 0.000E+00 total cpu time spent up to now is 258.1 secs total energy = -22.85242581 Ry Harris-Foulkes estimate = -22.85242581 Ry estimated scf accuracy < 8.1E-09 Ry iteration # 11 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.12E-11, avg # of iterations = 1.0 negative rho (up, down): 3.610E-04 0.000E+00 total cpu time spent up to now is 259.5 secs total energy = -22.85242581 Ry Harris-Foulkes estimate = -22.85242581 Ry estimated scf accuracy < 6.2E-09 Ry iteration # 12 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.76E-11, avg # of iterations = 1.0 negative rho (up, down): 3.617E-04 0.000E+00 total cpu time spent up to now is 261.0 secs total energy = -22.85242583 Ry Harris-Foulkes estimate = -22.85242581 Ry estimated scf accuracy < 8.0E-09 Ry iteration # 13 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.76E-11, avg # of iterations = 3.5 negative rho (up, down): 3.611E-04 0.000E+00 total cpu time spent up to now is 262.8 secs total energy = -22.85242581 Ry Harris-Foulkes estimate = -22.85242583 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.76E-11, avg # of iterations = 4.0 negative rho (up, down): 3.608E-04 0.000E+00 total cpu time spent up to now is 264.7 secs total energy = -22.85242581 Ry Harris-Foulkes estimate = -22.85242581 Ry estimated scf accuracy < 6.0E-09 Ry iteration # 15 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.54E-11, avg # of iterations = 1.0 negative rho (up, down): 3.608E-04 0.000E+00 total cpu time spent up to now is 266.1 secs total energy = -22.85242581 Ry Harris-Foulkes estimate = -22.85242581 Ry estimated scf accuracy < 5.4E-10 Ry iteration # 16 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.75E-12, avg # of iterations = 4.1 negative rho (up, down): 3.608E-04 0.000E+00 total cpu time spent up to now is 268.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev): -24.0254 -12.3010 -7.5261 -7.5194 -1.2057 -0.2623 -0.0655 1.6057 k = 0.0029 0.1041 0.0000 ( 2455 PWs) bands (ev): -23.8599 -12.1001 -8.1673 -7.8703 -0.9800 -0.0331 0.1656 1.8331 k = 0.0059 0.2083 0.0000 ( 2456 PWs) bands (ev): -23.3652 -11.5027 -9.7949 -8.6836 -0.3027 0.6529 0.8598 2.5125 k = 0.0088 0.3124 0.0000 ( 2457 PWs) bands (ev): -22.5467 -11.8929 -10.5277 -9.5846 0.8238 1.7758 2.0156 2.9217 k = 0.0118 0.4166 0.0000 ( 2470 PWs) bands (ev): -21.4156 -14.1060 -10.3346 -9.2248 0.5167 2.3874 3.4108 3.4897 k = 0.0147 0.5207 0.0000 ( 2483 PWs) bands (ev): -19.9969 -16.2288 -10.8180 -7.7563 -1.6866 3.2760 4.4250 5.4309 k =-0.0177-0.6249 0.0000 ( 2494 PWs) bands (ev): -18.6367 -17.8319 -10.9839 -6.8757 -2.8290 3.2084 6.7741 6.8639 k = 0.0917 0.0495 0.0000 ( 2455 PWs) bands (ev): -23.8600 -12.1001 -8.1688 -7.8687 -0.9800 -0.0331 0.1657 1.8332 k = 0.0946 0.1537 0.0000 ( 2459 PWs) bands (ev): -23.5298 -11.7008 -9.1917 -8.5633 -0.5282 0.4247 0.6285 2.2870 k = 0.0976 0.2578 0.0000 ( 2459 PWs) bands (ev): -22.8733 -10.9134 -10.8926 -9.5847 0.3749 1.3360 1.5540 3.1834 k = 0.1005 0.3620 0.0000 ( 2455 PWs) bands (ev): -21.8985 -12.9716 -10.4866 -9.7680 1.5657 1.7242 2.7249 2.9410 k = 0.1035 0.4661 0.0000 ( 2464 PWs) bands (ev): -20.6221 -15.1107 -11.1317 -8.3483 -0.6990 3.4960 4.1124 4.5145 k = 0.1064 0.5702 0.0000 ( 2483 PWs) bands (ev): -19.1006 -17.0950 -11.4658 -6.9914 -2.5304 3.9376 5.7313 7.1037 k = 0.0740-0.5753 0.0000 ( 2495 PWs) bands (ev): -19.1008 -17.0949 -11.4659 -6.9919 -2.5300 3.9373 5.7310 7.1035 k = 0.0769-0.4712 0.0000 ( 2475 PWs) bands (ev): -20.6222 -15.1104 -11.1326 -8.3488 -0.6979 3.4955 4.1119 4.5141 k = 0.0799-0.3671 0.0000 ( 2463 PWs) bands (ev): -21.8986 -12.9706 -10.4881 -9.7684 1.5666 1.7239 2.7246 2.9407 k = 0.0828-0.2629 0.0000 ( 2453 PWs) bands (ev): -22.8733 -10.9136 -10.8896 -9.5879 0.3747 1.3358 1.5539 3.1833 k = 0.0858-0.1588 0.0000 ( 2452 PWs) bands (ev): -23.5299 -11.7010 -9.1855 -8.5695 -0.5283 0.4246 0.6282 2.2869 k = 0.0887-0.0546 0.0000 ( 2430 PWs) bands (ev): -23.8600 -12.1001 -8.1630 -7.8738 -0.9800 -0.0331 0.1656 1.8331 k = 0.1833 0.0991 0.0000 ( 2456 PWs) bands (ev): -23.3653 -11.5027 -9.7964 -8.6819 -0.3028 0.6528 0.8597 2.5124 k = 0.1863 0.2032 0.0000 ( 2459 PWs) bands (ev): -22.8733 -10.9135 -10.8937 -9.5835 0.3748 1.3359 1.5540 3.1834 k = 0.1892 0.3073 0.0000 ( 2449 PWs) bands (ev): -22.0605 -12.2021 -10.9810 -9.9518 1.5018 2.0463 2.4676 2.7113 k = 0.1922 0.4115 0.0000 ( 2454 PWs) bands (ev): -20.9400 -13.9382 -12.0477 -8.6644 0.0512 3.0690 4.0242 4.3298 k = 0.1951 0.5156 0.0000 ( 2469 PWs) bands (ev): -19.5412 -15.8807 -12.6204 -7.1934 -1.9176 5.0505 5.8259 5.8956 k = 0.1981 0.6198 0.0000 ( 2481 PWs) bands (ev): -18.2204 -17.4051 -12.8046 -6.2658 -3.0256 5.7340 7.3307 7.4642 k = 0.1656-0.5258 0.0000 ( 2481 PWs) bands (ev): -19.5415 -15.8799 -12.6214 -7.1944 -1.9160 5.0495 5.8247 5.8946 k = 0.1686-0.4217 0.0000 ( 2472 PWs) bands (ev): -20.9401 -13.9362 -12.0505 -8.6653 0.0530 3.0684 4.0236 4.3290 k = 0.1715-0.3175 0.0000 ( 2460 PWs) bands (ev): -22.0607 -12.1974 -10.9865 -9.9526 1.5014 2.0480 2.4671 2.7108 k = 0.1745-0.2134 0.0000 ( 2443 PWs) bands (ev): -22.8734 -10.9138 -10.8887 -9.5887 0.3745 1.3356 1.5535 3.1829 k = 0.1774-0.1092 0.0000 ( 2438 PWs) bands (ev): -23.3653 -11.5030 -9.7923 -8.6858 -0.3029 0.6526 0.8595 2.5122 k = 0.1804-0.0051 0.0000 ( 2452 PWs) bands (ev): -23.5299 -11.7010 -9.1866 -8.5683 -0.5283 0.4245 0.6283 2.2868 k = 0.2750 0.1486 0.0000 ( 2457 PWs) bands (ev): -22.5469 -11.8942 -10.5279 -9.5830 0.8236 1.7756 2.0155 2.9210 k = 0.2779 0.2527 0.0000 ( 2455 PWs) bands (ev): -21.8986 -12.9728 -10.4850 -9.7681 1.5651 1.7240 2.7247 2.9408 k = 0.2809 0.3569 0.0000 ( 2454 PWs) bands (ev): -20.9401 -13.9392 -12.0465 -8.6644 0.0508 3.0689 4.0242 4.3295 k = 0.2838 0.4610 0.0000 ( 2461 PWs) bands (ev): -19.6945 -14.9380 -13.5851 -7.2832 -1.5927 4.8353 5.5792 6.1763 k = 0.2868 0.5652 0.0000 ( 2467 PWs) bands (ev): -18.2341 -16.4011 -14.2902 -5.8541 -3.1509 6.2678 6.9454 7.9588 k = 0.2897 0.6693 0.0000 ( 2476 PWs) bands (ev): -18.2346 -16.3996 -14.2913 -5.8557 -3.1491 6.2669 6.9439 7.9592 k = 0.2573-0.4763 0.0000 ( 2474 PWs) bands (ev): -19.6948 -14.9343 -13.5889 -7.2850 -1.5902 4.8343 5.5779 6.1754 k = 0.2602-0.3721 0.0000 ( 2449 PWs) bands (ev): -20.9402 -13.9358 -12.0504 -8.6657 0.0530 3.0682 4.0234 4.3287 k = 0.2632-0.2680 0.0000 ( 2441 PWs) bands (ev): -21.8988 -12.9698 -10.4883 -9.7690 1.5664 1.7235 2.7245 2.9402 k = 0.2661-0.1639 0.0000 ( 2430 PWs) bands (ev): -22.5470 -11.8913 -10.5283 -9.5854 0.8233 1.7751 2.0152 2.9211 k = 0.2691-0.0597 0.0000 ( 2443 PWs) bands (ev): -22.8735 -10.9139 -10.8888 -9.5885 0.3744 1.3355 1.5535 3.1829 k = 0.2720 0.0444 0.0000 ( 2453 PWs) bands (ev): -22.8735 -10.9137 -10.8909 -9.5865 0.3745 1.3356 1.5536 3.1831 k = 0.3666 0.1981 0.0000 ( 2470 PWs) bands (ev): -21.4159 -14.1071 -10.3329 -9.2250 0.5158 2.3871 3.4104 3.4920 k = 0.3696 0.3022 0.0000 ( 2464 PWs) bands (ev): -20.6223 -15.1118 -11.1301 -8.3485 -0.6998 3.4958 4.1148 4.5142 k = 0.3725 0.4064 0.0000 ( 2469 PWs) bands (ev): -19.5414 -15.8817 -12.6190 -7.1935 -1.9182 5.0501 5.8287 5.8955 k = 0.3755 0.5105 0.0000 ( 2467 PWs) bands (ev): -18.2342 -16.4018 -14.2893 -5.8541 -3.1512 6.2680 6.9453 7.9623 k = 0.3784 0.6147 0.0000 ( 2475 PWs) bands (ev): -16.9805 -16.9760 -15.2896 -4.4690 -4.4648 5.9294 8.5576 8.5633 k = 0.3814 0.7188 0.0000 ( 2462 PWs) bands (ev): -18.2352 -16.3983 -14.2920 -5.8572 -3.1473 6.2671 6.9440 7.9621 k = 0.3489-0.4268 0.0000 ( 2464 PWs) bands (ev): -19.5418 -15.8793 -12.6216 -7.1961 -1.9150 5.0484 5.8276 6.4094 k = 0.3519-0.3226 0.0000 ( 2462 PWs) bands (ev): -20.6225 -15.1098 -11.1327 -8.3505 -0.6976 3.4955 4.1172 4.5134 k = 0.3548-0.2185 0.0000 ( 2460 PWs) bands (ev): -21.4160 -14.1051 -10.3353 -9.2262 0.5172 2.3866 3.4100 3.4912 k = 0.3578-0.1143 0.0000 ( 2441 PWs) bands (ev): -21.8989 -12.9696 -10.4884 -9.7691 1.5664 1.7233 2.7242 2.9401 k = 0.3607-0.0102 0.0000 ( 2460 PWs) bands (ev): -22.0609 -12.1979 -10.9858 -9.9528 1.5011 2.0477 2.4669 2.7106 k = 0.3637 0.0940 0.0000 ( 2463 PWs) bands (ev): -21.8988 -12.9716 -10.4867 -9.7686 1.5659 1.7235 2.7242 2.9404 k = 0.4583 0.2476 0.0000 ( 2483 PWs) bands (ev): -19.9973 -16.2296 -10.8163 -7.7566 -1.6876 3.2786 4.4245 5.4304 k = 0.4612 0.3518 0.0000 ( 2483 PWs) bands (ev): -19.1011 -17.0958 -11.4641 -6.9916 -2.5313 3.9403 5.7314 6.6872 k = 0.4642 0.4559 0.0000 ( 2481 PWs) bands (ev): -18.2210 -17.4056 -12.8032 -6.2660 -3.0263 5.7369 7.3304 7.4628 k = 0.4671 0.5601 0.0000 ( 2476 PWs) bands (ev): -18.2353 -16.3998 -14.2904 -5.8559 -3.1494 6.2671 6.9430 7.9624 k = 0.4701 0.6642 0.0000 ( 2462 PWs) bands (ev): -18.2358 -16.3977 -14.2920 -5.8574 -3.1473 6.2670 6.9430 7.9627 k = 0.4730 0.7684 0.0000 ( 2459 PWs) bands (ev): -18.2235 -17.4010 -12.8050 -6.2696 -3.0223 5.7385 7.3278 7.4639 k = 0.4406-0.3772 0.0000 ( 2448 PWs) bands (ev): -19.1017 -17.0933 -11.4660 -6.9950 -2.5275 3.9428 5.7303 6.6862 k = 0.4435-0.2731 0.0000 ( 2458 PWs) bands (ev): -19.9975 -16.2279 -10.8181 -7.7590 -1.6853 3.2814 4.4233 5.4297 k = 0.4465-0.1689 0.0000 ( 2462 PWs) bands (ev): -20.6227 -15.1096 -11.1329 -8.3506 -0.6975 3.4955 4.1175 4.5132 k = 0.4494-0.0648 0.0000 ( 2449 PWs) bands (ev): -20.9405 -13.9355 -12.0504 -8.6659 0.0528 3.0678 4.0230 4.3284 k = 0.4524 0.0393 0.0000 ( 2472 PWs) bands (ev): -20.9405 -13.9369 -12.0494 -8.6656 0.0525 3.0680 4.0231 4.3285 k = 0.4553 0.1435 0.0000 ( 2475 PWs) bands (ev): -20.6226 -15.1112 -11.1310 -8.3490 -0.6987 3.4951 4.1149 4.5136 k =-0.5499-0.2972 0.0000 ( 2494 PWs) bands (ev): -18.6374 -17.8325 -10.9822 -6.8759 -2.8300 3.2111 6.7738 6.8628 k =-0.5470-0.1930 0.0000 ( 2495 PWs) bands (ev): -19.1014 -17.0955 -11.4643 -6.9921 -2.5308 3.9401 5.7306 6.6865 k =-0.5440-0.0889 0.0000 ( 2481 PWs) bands (ev): -19.5421 -15.8804 -12.6201 -7.1947 -1.9166 5.0488 5.8287 5.8942 k =-0.5411 0.0153 0.0000 ( 2474 PWs) bands (ev): -19.6953 -14.9343 -13.5885 -7.2852 -1.5904 4.8337 5.5775 6.1748 k =-0.5381 0.1194 0.0000 ( 2464 PWs) bands (ev): -19.5421 -15.8788 -12.6217 -7.1963 -1.9150 5.0484 5.8292 5.8942 k =-0.5352 0.2236 0.0000 ( 2448 PWs) bands (ev): -19.1019 -17.0931 -11.4660 -6.9950 -2.5275 3.9429 5.7295 7.1016 k =-0.5676-0.9220 0.0000 ( 2430 PWs) bands (ev): -18.6397 -17.8278 -10.9835 -6.8798 -2.8260 3.2145 6.7711 6.8635 the Fermi energy is -4.4669 ev ! total energy = -22.85242581 Ry Harris-Foulkes estimate = -22.85242581 Ry estimated scf accuracy < 1.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 46.91366839 Ry hartree contribution = -22.92061355 Ry xc contribution = -6.96387878 Ry ewald contribution = -39.88136740 Ry smearing contrib. (-TS) = -0.00023446 Ry convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00005996 0.00006750 0.00000000 atom 2 type 1 force = -0.00005996 -0.00006750 0.00000000 Total force = 0.000128 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.01 -0.00000030 0.00000010 0.00000000 -0.04 0.01 0.00 0.00000010 0.00000043 0.00000000 0.01 0.06 0.00 0.00000000 0.00000000 0.00000000 0.00 0.00 0.00 bfgs converged in 9 scf cycles and 8 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar) End of BFGS Geometry Optimization Final enthalpy = -22.8524258089 Ry Begin final coordinates new unit-cell volume = 558.46627 a.u.^3 ( 82.75616 Ang^3 ) density = 0.48200 g/cm^3 CELL_PARAMETERS (angstrom) 2.443014714 -0.069191143 0.000000000 -1.161782631 2.150066935 0.000000000 0.000000000 0.000000000 16.000000000 ATOMIC_POSITIONS (angstrom) C -0.040179510 -0.020179103 0.000000000 C -0.000179398 1.390084675 0.000000000 End final coordinates A 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. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 34 14 2716 2716 632 Max 36 36 15 2732 2732 645 Sum 211 211 85 16333 16333 3827 bravais-lattice index = 0 lattice parameter (alat) = 5.0000 a.u. unit-cell volume = 558.4663 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 36.0000 Ry charge density cutoff = 144.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Effective Screening Medium Method ================================= Boundary Conditions: Vacuum-Slab-Vacuum grid points for fit at edges = 4 celldm(1)= 4.999998 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) = ( 0.923326 -0.026150 0.000000 ) a(2) = ( -0.439090 0.812608 0.000000 ) a(3) = ( 0.000000 0.000000 6.047126 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.099873 0.594313 0.000000 ) b(2) = ( 0.035395 1.249731 0.000000 ) b(3) = ( 0.000000 0.000000 0.165368 ) PseudoPot. # 1 for C read from file: ./C.pz-van_ak.UPF MD5 check sum: d40b4001ce20bbb1180eafeb54b8064c Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( -0.0151857 -0.0076266 0.0000000 ) 2 C tau( 2) = ( -0.0000678 0.5253761 0.0000000 ) number of k points= 74 Methfessel-Paxton smearing, width (Ry)= 0.0300 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0029496 0.1041443 0.0000000), wk = 0.0277778 k( 3) = ( 0.0058992 0.2082886 0.0000000), wk = 0.0277778 k( 4) = ( 0.0088487 0.3124329 0.0000000), wk = 0.0277778 k( 5) = ( 0.0117983 0.4165771 0.0000000), wk = 0.0277778 k( 6) = ( 0.0147479 0.5207214 0.0000000), wk = 0.0277778 k( 7) = ( -0.0176975 -0.6248657 0.0000000), wk = 0.0138889 k( 8) = ( 0.0916561 0.0495261 0.0000000), wk = 0.0277778 k( 9) = ( 0.0946057 0.1536704 0.0000000), wk = 0.0277778 k( 10) = ( 0.0975552 0.2578147 0.0000000), wk = 0.0277778 k( 11) = ( 0.1005048 0.3619590 0.0000000), wk = 0.0277778 k( 12) = ( 0.1034544 0.4661033 0.0000000), wk = 0.0277778 k( 13) = ( 0.1064040 0.5702475 0.0000000), wk = 0.0277778 k( 14) = ( 0.0739586 -0.5753396 0.0000000), wk = 0.0277778 k( 15) = ( 0.0769082 -0.4711953 0.0000000), wk = 0.0277778 k( 16) = ( 0.0798578 -0.3670510 0.0000000), wk = 0.0277778 k( 17) = ( 0.0828074 -0.2629067 0.0000000), wk = 0.0277778 k( 18) = ( 0.0857569 -0.1587625 0.0000000), wk = 0.0277778 k( 19) = ( 0.0887065 -0.0546182 0.0000000), wk = 0.0277778 k( 20) = ( 0.1833122 0.0990522 0.0000000), wk = 0.0277778 k( 21) = ( 0.1862618 0.2031965 0.0000000), wk = 0.0277778 k( 22) = ( 0.1892113 0.3073408 0.0000000), wk = 0.0277778 k( 23) = ( 0.1921609 0.4114851 0.0000000), wk = 0.0277778 k( 24) = ( 0.1951105 0.5156294 0.0000000), wk = 0.0277778 k( 25) = ( 0.1980601 0.6197737 0.0000000), wk = 0.0277778 k( 26) = ( 0.1656147 -0.5258135 0.0000000), wk = 0.0277778 k( 27) = ( 0.1685643 -0.4216692 0.0000000), wk = 0.0277778 k( 28) = ( 0.1715139 -0.3175249 0.0000000), wk = 0.0277778 k( 29) = ( 0.1744635 -0.2133806 0.0000000), wk = 0.0277778 k( 30) = ( 0.1774130 -0.1092363 0.0000000), wk = 0.0277778 k( 31) = ( 0.1803626 -0.0050921 0.0000000), wk = 0.0277778 k( 32) = ( 0.2749683 0.1485783 0.0000000), wk = 0.0277778 k( 33) = ( 0.2779179 0.2527226 0.0000000), wk = 0.0277778 k( 34) = ( 0.2808674 0.3568669 0.0000000), wk = 0.0277778 k( 35) = ( 0.2838170 0.4610112 0.0000000), wk = 0.0277778 k( 36) = ( 0.2867666 0.5651555 0.0000000), wk = 0.0277778 k( 37) = ( 0.2897162 0.6692998 0.0000000), wk = 0.0277778 k( 38) = ( 0.2572708 -0.4762874 0.0000000), wk = 0.0277778 k( 39) = ( 0.2602204 -0.3721431 0.0000000), wk = 0.0277778 k( 40) = ( 0.2631700 -0.2679988 0.0000000), wk = 0.0277778 k( 41) = ( 0.2661195 -0.1638545 0.0000000), wk = 0.0277778 k( 42) = ( 0.2690691 -0.0597102 0.0000000), wk = 0.0277778 k( 43) = ( 0.2720187 0.0444341 0.0000000), wk = 0.0277778 k( 44) = ( 0.3666244 0.1981045 0.0000000), wk = 0.0277778 k( 45) = ( 0.3695740 0.3022487 0.0000000), wk = 0.0277778 k( 46) = ( 0.3725235 0.4063930 0.0000000), wk = 0.0277778 k( 47) = ( 0.3754731 0.5105373 0.0000000), wk = 0.0277778 k( 48) = ( 0.3784227 0.6146816 0.0000000), wk = 0.0277778 k( 49) = ( 0.3813723 0.7188259 0.0000000), wk = 0.0277778 k( 50) = ( 0.3489269 -0.4267613 0.0000000), wk = 0.0277778 k( 51) = ( 0.3518765 -0.3226170 0.0000000), wk = 0.0277778 k( 52) = ( 0.3548261 -0.2184727 0.0000000), wk = 0.0277778 k( 53) = ( 0.3577756 -0.1143284 0.0000000), wk = 0.0277778 k( 54) = ( 0.3607252 -0.0101841 0.0000000), wk = 0.0277778 k( 55) = ( 0.3636748 0.0939602 0.0000000), wk = 0.0277778 k( 56) = ( 0.4582805 0.2476306 0.0000000), wk = 0.0277778 k( 57) = ( 0.4612300 0.3517748 0.0000000), wk = 0.0277778 k( 58) = ( 0.4641796 0.4559191 0.0000000), wk = 0.0277778 k( 59) = ( 0.4671292 0.5600634 0.0000000), wk = 0.0277778 k( 60) = ( 0.4700788 0.6642077 0.0000000), wk = 0.0277778 k( 61) = ( 0.4730284 0.7683520 0.0000000), wk = 0.0277778 k( 62) = ( 0.4405830 -0.3772352 0.0000000), wk = 0.0277778 k( 63) = ( 0.4435326 -0.2730909 0.0000000), wk = 0.0277778 k( 64) = ( 0.4464822 -0.1689466 0.0000000), wk = 0.0277778 k( 65) = ( 0.4494317 -0.0648023 0.0000000), wk = 0.0277778 k( 66) = ( 0.4523813 0.0393420 0.0000000), wk = 0.0277778 k( 67) = ( 0.4553309 0.1434863 0.0000000), wk = 0.0277778 k( 68) = ( -0.5499366 -0.2971567 0.0000000), wk = 0.0138889 k( 69) = ( -0.5469870 -0.1930124 0.0000000), wk = 0.0277778 k( 70) = ( -0.5440374 -0.0888681 0.0000000), wk = 0.0277778 k( 71) = ( -0.5410878 0.0152762 0.0000000), wk = 0.0277778 k( 72) = ( -0.5381382 0.1194205 0.0000000), wk = 0.0277778 k( 73) = ( -0.5351887 0.2235648 0.0000000), wk = 0.0277778 k( 74) = ( -0.5676340 -0.9220224 0.0000000), wk = 0.0138889 Dense grid: 16333 G-vectors FFT dimensions: ( 18, 18, 120) Estimated max dynamical RAM per process > 7.21 MB Estimated total dynamical RAM > 43.28 MB Initial potential from superposition of free atoms Check: negative starting charge= -0.000135 starting charge 7.99993, renormalised to 8.00000 negative rho (up, down): 1.355E-04 0.000E+00 Starting wfc are 8 randomized atomic wfcs Writing output data file graphene_bc1_vc-relax.save total cpu time spent up to now is 269.2 secs Self-consistent Calculation iteration # 1 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 20.0 negative rho (up, down): 5.366E-04 0.000E+00 total cpu time spent up to now is 278.2 secs total energy = -22.81065291 Ry Harris-Foulkes estimate = -22.95951779 Ry estimated scf accuracy < 0.22993230 Ry iteration # 2 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 3.3 negative rho (up, down): 5.331E-04 0.000E+00 total cpu time spent up to now is 279.6 secs total energy = -22.84381199 Ry Harris-Foulkes estimate = -22.84418752 Ry estimated scf accuracy < 0.00234616 Ry iteration # 3 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.93E-05, avg # of iterations = 19.7 negative rho (up, down): 6.135E-04 0.000E+00 total cpu time spent up to now is 285.5 secs total energy = -22.85031820 Ry Harris-Foulkes estimate = -22.85097897 Ry estimated scf accuracy < 0.00101496 Ry iteration # 4 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.27E-05, avg # of iterations = 16.2 negative rho (up, down): 6.464E-04 0.000E+00 total cpu time spent up to now is 288.6 secs total energy = -22.85052780 Ry Harris-Foulkes estimate = -22.85055739 Ry estimated scf accuracy < 0.00004988 Ry iteration # 5 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.23E-07, avg # of iterations = 13.1 negative rho (up, down): 6.489E-04 0.000E+00 total cpu time spent up to now is 291.9 secs total energy = -22.85055262 Ry Harris-Foulkes estimate = -22.85055521 Ry estimated scf accuracy < 0.00000399 Ry iteration # 6 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.99E-08, avg # of iterations = 4.9 negative rho (up, down): 6.489E-04 0.000E+00 total cpu time spent up to now is 293.7 secs total energy = -22.85055405 Ry Harris-Foulkes estimate = -22.85055412 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.62E-10, avg # of iterations = 5.7 negative rho (up, down): 6.489E-04 0.000E+00 total cpu time spent up to now is 296.1 secs total energy = -22.85055422 Ry Harris-Foulkes estimate = -22.85055424 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 2.4 negative rho (up, down): 6.490E-04 0.000E+00 total cpu time spent up to now is 297.5 secs total energy = -22.85055422 Ry Harris-Foulkes estimate = -22.85055423 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 9 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 4.6 negative rho (up, down): 6.489E-04 0.000E+00 total cpu time spent up to now is 299.5 secs total energy = -22.85055422 Ry Harris-Foulkes estimate = -22.85055422 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 10 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 1.0 negative rho (up, down): 6.489E-04 0.000E+00 total cpu time spent up to now is 300.7 secs total energy = -22.85055422 Ry Harris-Foulkes estimate = -22.85055422 Ry estimated scf accuracy < 2.0E-10 Ry iteration # 11 ecut= 36.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.52E-12, avg # of iterations = 3.3 negative rho (up, down): 6.489E-04 0.000E+00 total cpu time spent up to now is 302.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2067 PWs) bands (ev): -24.0279 -12.3014 -7.5225 -7.5172 -1.2259 -0.3092 -0.1434 1.5496 k = 0.0029 0.1041 0.0000 ( 2079 PWs) bands (ev): -23.8624 -12.1006 -8.1636 -7.8674 -0.9999 -0.0798 0.0878 1.7789 k = 0.0059 0.2083 0.0000 ( 2071 PWs) bands (ev): -23.3676 -11.5032 -9.7917 -8.6809 -0.3219 0.6069 0.7813 2.4566 k = 0.0088 0.3124 0.0000 ( 2048 PWs) bands (ev): -22.5490 -11.8902 -10.5281 -9.5815 0.8058 1.7330 1.9365 2.9177 k = 0.0118 0.4166 0.0000 ( 2028 PWs) bands (ev): -21.4177 -14.1043 -10.3310 -9.2250 0.5171 2.3723 3.3678 3.4661 k = 0.0147 0.5207 0.0000 ( 2020 PWs) bands (ev): -19.9984 -16.2281 -10.8142 -7.7566 -1.6865 3.2775 4.4104 5.3916 k =-0.0177-0.6249 0.0000 ( 2024 PWs) bands (ev): -18.6382 -17.8314 -10.9802 -6.8758 -2.8288 3.2097 6.7635 6.8521 k = 0.0917 0.0495 0.0000 ( 2079 PWs) bands (ev): -23.8624 -12.1006 -8.1652 -7.8658 -0.9999 -0.0798 0.0877 1.7769 k = 0.0946 0.1537 0.0000 ( 2067 PWs) bands (ev): -23.5323 -11.7012 -9.1875 -8.5611 -0.5476 0.3785 0.5501 2.2314 k = 0.0976 0.2578 0.0000 ( 2051 PWs) bands (ev): -22.8756 -10.9138 -10.8892 -9.5822 0.3564 1.2909 1.4755 3.1279 k = 0.1005 0.3620 0.0000 ( 2038 PWs) bands (ev): -21.9007 -12.9695 -10.4837 -9.7684 1.5659 1.7072 2.6815 2.8615 k = 0.1035 0.4661 0.0000 ( 2024 PWs) bands (ev): -20.6239 -15.1097 -11.1286 -8.3486 -0.6987 3.4825 4.1113 4.4793 k = 0.1064 0.5702 0.0000 ( 2016 PWs) bands (ev): -19.1019 -17.0948 -11.4622 -6.9917 -2.5302 3.9392 5.7189 6.6560 k = 0.0740-0.5753 0.0000 ( 2016 PWs) bands (ev): -19.1021 -17.0944 -11.4623 -6.9920 -2.5297 3.9391 5.7186 6.6552 k = 0.0769-0.4712 0.0000 ( 2024 PWs) bands (ev): -20.6240 -15.1092 -11.1291 -8.3490 -0.6978 3.4817 4.1108 4.4780 k = 0.0799-0.3671 0.0000 ( 2038 PWs) bands (ev): -21.9008 -12.9684 -10.4848 -9.7688 1.5669 1.7069 2.6814 2.8612 k = 0.0828-0.2629 0.0000 ( 2051 PWs) bands (ev): -22.8757 -10.9141 -10.8870 -9.5846 0.3562 1.2907 1.4750 3.1277 k = 0.0858-0.1588 0.0000 ( 2069 PWs) bands (ev): -23.5323 -11.7014 -9.1834 -8.5655 -0.5478 0.3784 0.5500 2.2310 k = 0.0887-0.0546 0.0000 ( 2079 PWs) bands (ev): -23.8624 -12.1007 -8.1614 -7.8698 -1.0000 -0.0798 0.0878 1.7771 k = 0.1833 0.0991 0.0000 ( 2071 PWs) bands (ev): -23.3677 -11.5032 -9.7932 -8.6793 -0.3220 0.6068 0.7812 2.4559 k = 0.1863 0.2032 0.0000 ( 2051 PWs) bands (ev): -22.8757 -10.9139 -10.8903 -9.5809 0.3563 1.2908 1.4751 3.1276 k = 0.1892 0.3073 0.0000 ( 2057 PWs) bands (ev): -22.0628 -12.1994 -10.9788 -9.9523 1.4845 2.0470 2.4242 2.6320 k = 0.1922 0.4115 0.0000 ( 2042 PWs) bands (ev): -20.9419 -13.9368 -12.0454 -8.6647 0.0515 3.0535 3.9850 4.2496 k = 0.1951 0.5156 0.0000 ( 2020 PWs) bands (ev): -19.5426 -15.8802 -12.6180 -7.1937 -1.9173 5.0373 5.8249 5.8687 k = 0.1981 0.6198 0.0000 ( 2012 PWs) bands (ev): -18.2218 -17.4045 -12.8021 -6.2659 -3.0255 5.7364 7.0971 7.3227 k = 0.1656-0.5258 0.0000 ( 2020 PWs) bands (ev): -19.5431 -15.8791 -12.6188 -7.1947 -1.9157 5.0364 5.8246 5.8675 k = 0.1686-0.4217 0.0000 ( 2042 PWs) bands (ev): -20.9422 -13.9347 -12.0475 -8.6656 0.0534 3.0528 3.9844 4.2491 k = 0.1715-0.3175 0.0000 ( 2057 PWs) bands (ev): -22.0630 -12.1958 -10.9826 -9.9530 1.4840 2.0486 2.4237 2.6313 k = 0.1745-0.2134 0.0000 ( 2051 PWs) bands (ev): -22.8758 -10.9143 -10.8872 -9.5844 0.3560 1.2905 1.4748 3.1266 k = 0.1774-0.1092 0.0000 ( 2071 PWs) bands (ev): -23.3678 -11.5035 -9.7908 -8.6820 -0.3221 0.6067 0.7810 2.4562 k = 0.1804-0.0051 0.0000 ( 2069 PWs) bands (ev): -23.5324 -11.7015 -9.1845 -8.5644 -0.5478 0.3783 0.5501 2.2308 k = 0.2750 0.1486 0.0000 ( 2048 PWs) bands (ev): -22.5492 -11.8914 -10.5282 -9.5798 0.8057 1.7331 1.9366 2.9166 k = 0.2779 0.2527 0.0000 ( 2038 PWs) bands (ev): -21.9008 -12.9707 -10.4821 -9.7685 1.5653 1.7070 2.6812 2.8614 k = 0.2809 0.3569 0.0000 ( 2044 PWs) bands (ev): -20.9420 -13.9378 -12.0443 -8.6648 0.0512 3.0534 3.9849 4.2496 k = 0.2838 0.4610 0.0000 ( 2034 PWs) bands (ev): -19.6960 -14.9372 -13.5833 -7.2835 -1.5925 4.8221 5.5552 6.0949 k = 0.2868 0.5652 0.0000 ( 2026 PWs) bands (ev): -18.2351 -16.4011 -14.2886 -5.8543 -3.1509 6.2663 6.9366 7.9607 k = 0.2897 0.6693 0.0000 ( 2026 PWs) bands (ev): -18.2360 -16.3994 -14.2895 -5.8558 -3.1491 6.2655 6.9352 7.9609 k = 0.2573-0.4763 0.0000 ( 2034 PWs) bands (ev): -19.6966 -14.9340 -13.5861 -7.2852 -1.5899 4.8211 5.5539 6.0938 k = 0.2602-0.3721 0.0000 ( 2042 PWs) bands (ev): -20.9424 -13.9353 -12.0467 -8.6661 0.0534 3.0526 3.9841 4.2487 k = 0.2632-0.2680 0.0000 ( 2038 PWs) bands (ev): -21.9011 -12.9690 -10.4840 -9.7694 1.5666 1.7065 2.6810 2.8607 k = 0.2661-0.1639 0.0000 ( 2048 PWs) bands (ev): -22.5494 -11.8901 -10.5288 -9.5815 0.8053 1.7323 1.9360 2.9168 k = 0.2691-0.0597 0.0000 ( 2051 PWs) bands (ev): -22.8759 -10.9144 -10.8873 -9.5843 0.3559 1.2903 1.4747 3.1270 k = 0.2720 0.0444 0.0000 ( 2051 PWs) bands (ev): -22.8759 -10.9142 -10.8883 -9.5832 0.3559 1.2905 1.4747 3.1274 k = 0.3666 0.1981 0.0000 ( 2028 PWs) bands (ev): -21.4180 -14.1054 -10.3293 -9.2252 0.5162 2.3714 3.3679 3.4704 k = 0.3696 0.3022 0.0000 ( 2024 PWs) bands (ev): -20.6241 -15.1108 -11.1270 -8.3487 -0.6995 3.4819 4.1134 4.4818 k = 0.3725 0.4064 0.0000 ( 2020 PWs) bands (ev): -19.5429 -15.8811 -12.6166 -7.1938 -1.9179 5.0371 5.8277 5.8688 k = 0.3755 0.5105 0.0000 ( 2026 PWs) bands (ev): -18.2352 -16.4018 -14.2877 -5.8544 -3.1512 6.2670 6.9367 7.9639 k = 0.3784 0.6147 0.0000 ( 2028 PWs) bands (ev): -16.9813 -16.9771 -15.2873 -4.4691 -4.4649 5.9293 8.5592 8.5659 k = 0.3814 0.7188 0.0000 ( 2026 PWs) bands (ev): -18.2368 -16.3991 -14.2891 -5.8575 -3.1475 6.2655 6.9349 7.9662 k = 0.3489-0.4268 0.0000 ( 2020 PWs) bands (ev): -19.5437 -15.8795 -12.6177 -7.1963 -1.9148 5.0358 5.8297 5.8679 k = 0.3519-0.3226 0.0000 ( 2024 PWs) bands (ev): -20.6246 -15.1097 -11.1280 -8.3505 -0.6973 3.4811 4.1156 4.4814 k = 0.3548-0.2185 0.0000 ( 2028 PWs) bands (ev): -21.4183 -14.1046 -10.3303 -9.2263 0.5174 2.3708 3.3670 3.4725 k = 0.3578-0.1143 0.0000 ( 2038 PWs) bands (ev): -21.9012 -12.9688 -10.4842 -9.7695 1.5665 1.7063 2.6808 2.8609 k = 0.3607-0.0102 0.0000 ( 2057 PWs) bands (ev): -22.0632 -12.1963 -10.9819 -9.9532 1.4837 2.0483 2.4234 2.6313 k = 0.3637 0.0940 0.0000 ( 2038 PWs) bands (ev): -21.9011 -12.9694 -10.4834 -9.7690 1.5662 1.7065 2.6809 2.8610 k = 0.4583 0.2476 0.0000 ( 2020 PWs) bands (ev): -19.9989 -16.2290 -10.8125 -7.7569 -1.6874 3.2800 4.4094 5.3911 k = 0.4612 0.3518 0.0000 ( 2016 PWs) bands (ev): -19.1023 -17.0956 -11.4605 -6.9919 -2.5311 3.9419 5.7184 6.6557 k = 0.4642 0.4559 0.0000 ( 2012 PWs) bands (ev): -18.2225 -17.4050 -12.8007 -6.2661 -3.0262 5.7393 7.3205 7.4523 k = 0.4671 0.5601 0.0000 ( 2026 PWs) bands (ev): -18.2367 -16.3996 -14.2886 -5.8560 -3.1494 6.2657 6.9342 7.9635 k = 0.4701 0.6642 0.0000 ( 2026 PWs) bands (ev): -18.2373 -16.3985 -14.2891 -5.8577 -3.1475 6.2655 6.9340 7.9663 k = 0.4730 0.7684 0.0000 ( 2012 PWs) bands (ev): -18.2253 -17.4019 -12.8012 -6.2696 -3.0223 5.7423 7.3203 7.4509 k = 0.4406-0.3772 0.0000 ( 2016 PWs) bands (ev): -19.1036 -17.0941 -11.4611 -6.9952 -2.5276 3.9447 5.7173 6.6545 k = 0.4435-0.2731 0.0000 ( 2020 PWs) bands (ev): -19.9995 -16.2282 -10.8131 -7.7592 -1.6850 3.2827 4.4086 5.3903 k = 0.4465-0.1689 0.0000 ( 2024 PWs) bands (ev): -20.6248 -15.1095 -11.1282 -8.3506 -0.6973 3.4809 4.1160 4.4758 k = 0.4494-0.0648 0.0000 ( 2042 PWs) bands (ev): -20.9427 -13.9351 -12.0467 -8.6663 0.0533 3.0522 3.9838 4.2486 k = 0.4524 0.0393 0.0000 ( 2044 PWs) bands (ev): -20.9426 -13.9354 -12.0464 -8.6659 0.0529 3.0524 3.9844 4.2484 k = 0.4553 0.1435 0.0000 ( 2024 PWs) bands (ev): -20.6245 -15.1099 -11.1277 -8.3493 -0.6986 3.4824 4.1144 4.4739 k =-0.5499-0.2972 0.0000 ( 2024 PWs) bands (ev): -18.6389 -17.8319 -10.9785 -6.8761 -2.8298 3.2124 6.7629 6.8523 k =-0.5470-0.1930 0.0000 ( 2016 PWs) bands (ev): -19.1028 -17.0950 -11.4608 -6.9923 -2.5306 3.9419 5.7178 6.6551 k =-0.5440-0.0889 0.0000 ( 2020 PWs) bands (ev): -19.5437 -15.8796 -12.6175 -7.1950 -1.9163 5.0356 5.8274 5.8676 k =-0.5411 0.0153 0.0000 ( 2034 PWs) bands (ev): -19.6971 -14.9340 -13.5857 -7.2855 -1.5901 4.8205 5.5535 6.0932 k =-0.5381 0.1194 0.0000 ( 2020 PWs) bands (ev): -19.5440 -15.8791 -12.6179 -7.1965 -1.9148 5.0356 5.8302 5.8670 k =-0.5352 0.2236 0.0000 ( 2016 PWs) bands (ev): -19.1038 -17.0939 -11.4612 -6.9952 -2.5275 3.9448 5.7170 6.6541 k =-0.5676-0.9220 0.0000 ( 2024 PWs) bands (ev): -18.6417 -17.8291 -10.9790 -6.8798 -2.8260 3.2153 6.7611 6.8505 the Fermi energy is -4.4670 ev ! total energy = -22.85055422 Ry Harris-Foulkes estimate = -22.85055422 Ry estimated scf accuracy < 2.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 46.91680001 Ry hartree contribution = -22.92237867 Ry xc contribution = -6.96337369 Ry ewald contribution = -39.88136741 Ry smearing contrib. (-TS) = -0.00023446 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00041164 -0.00015042 0.00000000 atom 2 type 1 force = -0.00041164 0.00015042 0.00000000 Total force = 0.000620 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.64 0.00001602 0.00000084 0.00000000 2.36 0.12 0.00 0.00000084 0.00001750 0.00000000 0.12 2.57 0.00 0.00000000 0.00000000 0.00000000 0.00 0.00 0.00 Writing output data file graphene_bc1_vc-relax.save init_run : 1.16s CPU 1.18s WALL ( 2 calls) electrons : 290.55s CPU 295.76s WALL ( 10 calls) update_pot : 0.95s CPU 1.01s WALL ( 8 calls) forces : 0.97s CPU 0.98s WALL ( 10 calls) stress : 2.64s CPU 2.65s WALL ( 10 calls) Called by init_run: wfcinit : 0.95s CPU 0.96s WALL ( 2 calls) potinit : 0.06s CPU 0.06s WALL ( 2 calls) Called by electrons: c_bands : 259.10s CPU 263.48s WALL ( 127 calls) sum_band : 30.38s CPU 30.70s WALL ( 127 calls) v_of_rho : 0.31s CPU 0.31s WALL ( 136 calls) newd : 0.47s CPU 0.47s WALL ( 136 calls) mix_rho : 0.21s CPU 0.22s WALL ( 127 calls) Called by c_bands: init_us_2 : 2.42s CPU 2.44s WALL ( 20424 calls) cegterg : 253.38s CPU 257.47s WALL ( 9398 calls) Called by sum_band: sum_band:bec : 0.07s CPU 0.08s WALL ( 9398 calls) addusdens : 0.56s CPU 0.56s WALL ( 127 calls) Called by *egterg: h_psi : 212.04s CPU 215.42s WALL ( 69950 calls) s_psi : 2.49s CPU 2.62s WALL ( 69950 calls) g_psi : 1.66s CPU 1.68s WALL ( 60404 calls) cdiaghg : 15.75s CPU 15.96s WALL ( 69136 calls) Called by h_psi: h_psi:pot : 211.41s CPU 214.75s WALL ( 69950 calls) h_psi:calbec : 5.94s CPU 5.89s WALL ( 69950 calls) vloc_psi : 202.82s CPU 205.89s WALL ( 69950 calls) add_vuspsi : 2.45s CPU 2.68s WALL ( 69950 calls) General routines calbec : 8.09s CPU 7.96s WALL ( 83048 calls) fft : 0.64s CPU 0.63s WALL ( 857 calls) fftw : 219.67s CPU 221.68s WALL ( 675828 calls) Parallel routines fft_scatt_xy : 10.59s CPU 10.84s WALL ( 676685 calls) fft_scatt_yz : 80.31s CPU 78.73s WALL ( 676685 calls) PWSCF : 4m56.63s CPU 5m 3.32s WALL This run was terminated on: 13: 6:16 8Mar2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=