Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 21:48:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = VDW-DF ( 1 4 4 0 1 0) Any further DFT definition will be discarded Please, verify this is what you really want file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 265 187 61 9583 5211 1107 bravais-lattice index = 4 lattice parameter (alat) = 4.6412 a.u. unit-cell volume = 236.0493 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 180.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = VDW-DF ( 1 4 4 0 1 0) nstep = 50 celldm(1)= 4.641170 celldm(2)= 0.000000 celldm(3)= 2.726400 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.726400 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.366784 ) PseudoPot. # 1 for C read from file: /scratch/scitas/nvarini/espresso_trunk_svn/pseudo/C.pbe-rrkjus.UPF MD5 check sum: 00fb224312de0c5b6853bd333518df6f Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients vdW kernel table read from file vdW_kernel_table MD5 check sum: 34801d8d88692857d9273cf80ca8377c atomic species valence mass pseudopotential C 4.00 12.00000 C ( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) 3 C tau( 3) = ( 0.0000000 0.0000000 1.3632000 ) 4 C tau( 4) = ( 0.5000000 0.2886751 1.3632000 ) number of k points= 12 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.2165064 0.0458480), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1375440), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0458480), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1375440), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0458480), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1375440), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0458480), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1375440), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0458480), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1375440), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0458480), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1375440), wk = 0.1250000 Dense grid: 9583 G-vectors FFT dimensions: ( 20, 20, 60) Smooth grid: 5211 G-vectors FFT dimensions: ( 18, 18, 45) Estimated max dynamical RAM per process > 7.49MB Initial potential from superposition of free atoms starting charge 15.99979, renormalised to 16.00000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % You are using vdW-DF, which was implemented by the Thonhauser group. % % Please cite the following two papers that made this development % % possible and the two reviews that describe the various versions: % % % % T. Thonhauser et al., PRL 115, 136402 (2015). % % T. Thonhauser et al., PRB 76, 125112 (2007). % % K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). % % D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). % % % % % % If you are calculating the stress with vdW-DF, please also cite: % % % % R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 0.7 secs per-process dynamical memory: 59.6 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs total energy = -45.81465175 Ry Harris-Foulkes estimate = -46.06085411 Ry estimated scf accuracy < 0.43947976 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1.1 secs total energy = -45.88019625 Ry Harris-Foulkes estimate = -45.87894644 Ry estimated scf accuracy < 0.00557567 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-05, avg # of iterations = 2.1 total cpu time spent up to now is 1.2 secs total energy = -45.88102070 Ry Harris-Foulkes estimate = -45.88082160 Ry estimated scf accuracy < 0.00041636 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.9 total cpu time spent up to now is 1.4 secs total energy = -45.88107357 Ry Harris-Foulkes estimate = -45.88107092 Ry estimated scf accuracy < 0.00000287 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 3.4 total cpu time spent up to now is 1.6 secs total energy = -45.88107681 Ry Harris-Foulkes estimate = -45.88107685 Ry estimated scf accuracy < 0.00000023 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 3.3 total cpu time spent up to now is 1.8 secs total energy = -45.88107687 Ry Harris-Foulkes estimate = -45.88107695 Ry estimated scf accuracy < 0.00000024 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 2.5 total cpu time spent up to now is 2.0 secs End of self-consistent calculation k = 0.1250 0.2165 0.0458 ( 646 PWs) bands (ev): -11.5264 -11.2691 -0.0598 0.6944 0.7337 1.6562 1.7747 1.8021 k = 0.1250 0.2165 0.1375 ( 654 PWs) bands (ev): -11.4540 -11.3476 0.3857 0.7057 0.7231 1.0882 1.7821 1.7934 k = 0.1250 0.5052 0.0458 ( 662 PWs) bands (ev): -8.0011 -7.8096 -5.0823 -4.9390 -0.5105 -0.4385 3.9429 5.0426 k = 0.1250 0.5052 0.1375 ( 662 PWs) bands (ev): -7.9465 -7.8672 -5.0416 -4.9823 -0.4898 -0.4599 4.2595 4.7179 k = 0.1250-0.3608 0.0458 ( 661 PWs) bands (ev): -10.0763 -9.8437 -2.0914 -1.9926 0.2593 0.3192 1.6680 3.2327 k = 0.1250-0.3608 0.1375 ( 657 PWs) bands (ev): -10.0105 -9.9143 -2.0628 -2.0219 0.2764 0.3012 2.0797 2.7210 k = 0.1250-0.0722 0.0458 ( 639 PWs) bands (ev): -12.2633 -11.9936 -0.9538 0.8227 2.4753 2.5181 3.1444 3.1755 k = 0.1250-0.0722 0.1375 ( 635 PWs) bands (ev): -12.1875 -12.0760 -0.4937 0.2319 2.4878 2.5055 3.1535 3.1664 k = 0.3750 0.6495 0.0458 ( 647 PWs) bands (ev): -6.3965 -6.3031 -5.4649 -5.4278 -2.7781 -2.6882 5.6602 6.2663 k = 0.3750 0.6495 0.1375 ( 662 PWs) bands (ev): -6.3660 -6.3270 -5.4593 -5.4436 -2.7532 -2.7159 5.8919 6.1558 k = 0.3750-0.2165 0.0458 ( 658 PWs) bands (ev): -9.3653 -9.1451 -3.7808 -3.6460 0.8439 0.8919 2.4638 3.8973 k = 0.3750-0.2165 0.1375 ( 656 PWs) bands (ev): -9.3029 -9.2117 -3.7422 -3.6864 0.8579 0.8778 2.8479 3.4376 highest occupied level (ev): 6.2663 ! total energy = -45.88107690 Ry Harris-Foulkes estimate = -45.88107690 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.17962735 Ry hartree contribution = 13.63781245 Ry xc contribution = -14.43012804 Ry ewald contribution = -33.90913395 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 34.79 0.00028288 0.00000000 0.00000000 41.61 0.00 0.00 0.00000000 0.00028288 0.00000000 0.00 41.61 0.00 0.00000000 0.00000000 0.00014381 0.00 0.00 21.16 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -45.8810768962 Ry new trust radius = 0.0110475824 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 236.89792 a.u.^3 ( 35.10465 Ang^3 ) density = 2.27052 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.736202244 ATOMIC_POSITIONS (alat) C -0.000000000 -0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.368101122 C 0.500000000 0.288675135 1.368101122 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 16.05732, renormalised to 16.00000 total cpu time spent up to now is 13.3 secs per-process dynamical memory: 62.9 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 13.5 secs total energy = -45.88106127 Ry Harris-Foulkes estimate = -45.84930595 Ry estimated scf accuracy < 0.00005278 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 3.2 total cpu time spent up to now is 13.7 secs total energy = -45.88120154 Ry Harris-Foulkes estimate = -45.88123086 Ry estimated scf accuracy < 0.00007846 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 1.9 total cpu time spent up to now is 13.9 secs total energy = -45.88118949 Ry Harris-Foulkes estimate = -45.88120443 Ry estimated scf accuracy < 0.00002215 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 14.0 secs total energy = -45.88119397 Ry Harris-Foulkes estimate = -45.88119451 Ry estimated scf accuracy < 0.00000084 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-09, avg # of iterations = 2.4 total cpu time spent up to now is 14.2 secs End of self-consistent calculation k = 0.1250 0.2165 0.0457 ( 646 PWs) bands (ev): -11.5640 -11.3139 -0.0875 0.6535 0.6915 1.5981 1.7334 1.7599 k = 0.1250 0.2165 0.1371 ( 654 PWs) bands (ev): -11.4936 -11.3901 0.3505 0.6644 0.6812 1.0407 1.7406 1.7516 k = 0.1250 0.5052 0.0457 ( 662 PWs) bands (ev): -8.0397 -7.8536 -5.1216 -4.9825 -0.5509 -0.4813 3.9124 4.9922 k = 0.1250 0.5052 0.1371 ( 662 PWs) bands (ev): -7.9866 -7.9096 -5.0821 -5.0245 -0.5309 -0.5020 4.2231 4.6730 k = 0.1250-0.3608 0.0457 ( 661 PWs) bands (ev): -10.1143 -9.8882 -2.1314 -2.0356 0.2186 0.2766 1.6397 3.1763 k = 0.1250-0.3608 0.1371 ( 657 PWs) bands (ev): -10.0503 -9.9567 -2.1037 -2.0640 0.2352 0.2592 2.0443 2.6742 k = 0.1250-0.0722 0.0457 ( 639 PWs) bands (ev): -12.3008 -12.0384 -0.9812 0.7640 2.4343 2.4756 3.1032 3.1332 k = 0.1250-0.0722 0.1371 ( 635 PWs) bands (ev): -12.2270 -12.1185 -0.5289 0.1842 2.4464 2.4635 3.1120 3.1244 k = 0.3750 0.6495 0.0457 ( 647 PWs) bands (ev): -6.4362 -6.3455 -5.5061 -5.4699 -2.8182 -2.7310 5.6282 6.2231 k = 0.3750 0.6495 0.1371 ( 662 PWs) bands (ev): -6.4067 -6.3689 -5.5004 -5.4851 -2.7940 -2.7579 5.8545 6.1132 k = 0.3750-0.2165 0.0457 ( 658 PWs) bands (ev): -9.4034 -9.1894 -3.8203 -3.6894 0.8030 0.8494 2.4349 3.8425 k = 0.3750-0.2165 0.1371 ( 656 PWs) bands (ev): -9.3427 -9.2541 -3.7827 -3.7286 0.8166 0.8358 2.8123 3.3913 highest occupied level (ev): 6.2231 ! total energy = -45.88119415 Ry Harris-Foulkes estimate = -45.88119416 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.45935342 Ry hartree contribution = 13.75323324 Ry xc contribution = -14.42945946 Ry ewald contribution = -33.74561452 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 34.25 0.00028286 0.00000000 0.00000000 41.61 0.00 0.00 0.00000000 0.00028286 -0.00000000 0.00 41.61 -0.00 0.00000000 0.00000000 0.00013278 0.00 0.00 19.53 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -45.8810768962 Ry enthalpy new = -45.8811941549 Ry CASE: enthalpy_new < enthalpy_old WARNING: bfgs curvature condition failed, Theta= 0.866 new trust radius = 0.0165416641 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 238.17093 a.u.^3 ( 35.29329 Ang^3 ) density = 2.25839 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.750905610 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C -0.000000000 0.000000000 1.375452805 C 0.500000000 0.288675135 1.375452805 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 16.08552, renormalised to 16.00000 total cpu time spent up to now is 22.8 secs per-process dynamical memory: 62.9 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.7 total cpu time spent up to now is 23.0 secs total energy = -45.88104752 Ry Harris-Foulkes estimate = -45.83188441 Ry estimated scf accuracy < 0.00012108 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-07, avg # of iterations = 3.2 total cpu time spent up to now is 23.3 secs total energy = -45.88136648 Ry Harris-Foulkes estimate = -45.88143354 Ry estimated scf accuracy < 0.00017895 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-07, avg # of iterations = 1.9 total cpu time spent up to now is 23.5 secs total energy = -45.88133922 Ry Harris-Foulkes estimate = -45.88137316 Ry estimated scf accuracy < 0.00005029 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 23.7 secs total energy = -45.88134942 Ry Harris-Foulkes estimate = -45.88135059 Ry estimated scf accuracy < 0.00000184 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 2.4 total cpu time spent up to now is 23.9 secs total energy = -45.88134980 Ry Harris-Foulkes estimate = -45.88134980 Ry estimated scf accuracy < 3.6E-09 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-11, avg # of iterations = 3.2 total cpu time spent up to now is 24.2 secs total energy = -45.88134980 Ry Harris-Foulkes estimate = -45.88134980 Ry estimated scf accuracy < 3.4E-09 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 1.8 total cpu time spent up to now is 24.4 secs total energy = -45.88134980 Ry Harris-Foulkes estimate = -45.88134980 Ry estimated scf accuracy < 7.5E-10 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-12, avg # of iterations = 2.6 total cpu time spent up to now is 24.7 secs End of self-consistent calculation k = 0.1250 0.2165 0.0454 ( 646 PWs) bands (ev): -11.6195 -11.3795 -0.1285 0.5934 0.6296 1.5126 1.6730 1.6981 k = 0.1250 0.2165 0.1363 ( 654 PWs) bands (ev): -11.5518 -11.4525 0.2985 0.6039 0.6198 0.9707 1.6798 1.6902 k = 0.1250 0.5052 0.0454 ( 662 PWs) bands (ev): -8.0964 -7.9182 -5.1794 -5.0463 -0.6102 -0.5439 3.8674 4.9179 k = 0.1250 0.5052 0.1363 ( 662 PWs) bands (ev): -8.0455 -7.9717 -5.1415 -5.0864 -0.5911 -0.5636 4.1693 4.6068 k = 0.1250-0.3608 0.0454 ( 661 PWs) bands (ev): -10.1702 -9.9534 -2.1901 -2.0986 0.1590 0.2142 1.5977 3.0932 k = 0.1250-0.3608 0.1363 ( 657 PWs) bands (ev): -10.1088 -10.0191 -2.1636 -2.1257 0.1748 0.1977 1.9919 2.6051 k = 0.1250-0.0722 0.0454 ( 639 PWs) bands (ev): -12.3561 -12.1043 -1.0219 0.6776 2.3743 2.4135 3.0428 3.0712 k = 0.1250-0.0722 0.1363 ( 635 PWs) bands (ev): -12.2852 -12.1810 -0.5809 0.1138 2.3857 2.4020 3.0512 3.0630 k = 0.3750 0.6495 0.0454 ( 647 PWs) bands (ev): -6.4946 -6.4078 -5.5665 -5.5318 -2.8771 -2.7938 5.5808 6.1594 k = 0.3750 0.6495 0.1363 ( 662 PWs) bands (ev): -6.4665 -6.4303 -5.5608 -5.5462 -2.8540 -2.8194 5.7992 6.0502 k = 0.3750-0.2165 0.0454 ( 658 PWs) bands (ev): -9.4596 -9.2545 -3.8782 -3.7531 0.7431 0.7872 2.3920 3.7617 k = 0.3750-0.2165 0.1363 ( 656 PWs) bands (ev): -9.4014 -9.3164 -3.8423 -3.7905 0.7560 0.7742 2.7595 3.3231 highest occupied level (ev): 6.1594 ! total energy = -45.88134980 Ry Harris-Foulkes estimate = -45.88134980 Ry estimated scf accuracy < 2.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -11.87916950 Ry hartree contribution = 13.92654262 Ry xc contribution = -14.42838284 Ry ewald contribution = -33.50034009 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 33.24 0.00028249 -0.00000000 -0.00000000 41.56 -0.00 -0.00 -0.00000000 0.00028249 -0.00000000 -0.00 41.56 -0.00 -0.00000000 -0.00000000 0.00011282 -0.00 -0.00 16.60 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -45.8811941549 Ry enthalpy new = -45.8813498039 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0247460969 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 240.08043 a.u.^3 ( 35.57625 Ang^3 ) density = 2.24042 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.772960660 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C -0.000000000 0.000000000 1.386480330 C 0.500000000 0.288675135 1.386480330 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 16.12726, renormalised to 16.00000 total cpu time spent up to now is 42.0 secs per-process dynamical memory: 63.1 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 42.2 secs total energy = -45.88085270 Ry Harris-Foulkes estimate = -45.80369430 Ry estimated scf accuracy < 0.00027426 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 3.2 total cpu time spent up to now is 42.5 secs total energy = -45.88157764 Ry Harris-Foulkes estimate = -45.88173101 Ry estimated scf accuracy < 0.00040926 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 2.0 total cpu time spent up to now is 42.7 secs total energy = -45.88151549 Ry Harris-Foulkes estimate = -45.88159307 Ry estimated scf accuracy < 0.00011508 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 42.9 secs total energy = -45.88153869 Ry Harris-Foulkes estimate = -45.88154106 Ry estimated scf accuracy < 0.00000368 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 2.4 total cpu time spent up to now is 43.2 secs total energy = -45.88153952 Ry Harris-Foulkes estimate = -45.88153952 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 1.9 total cpu time spent up to now is 43.4 secs total energy = -45.88153951 Ry Harris-Foulkes estimate = -45.88153952 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 2.6 total cpu time spent up to now is 43.5 secs total energy = -45.88153951 Ry Harris-Foulkes estimate = -45.88153951 Ry estimated scf accuracy < 6.2E-09 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 1.0 total cpu time spent up to now is 43.7 secs total energy = -45.88153951 Ry Harris-Foulkes estimate = -45.88153951 Ry estimated scf accuracy < 4.3E-09 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-11, avg # of iterations = 2.7 total cpu time spent up to now is 43.9 secs total energy = -45.88153951 Ry Harris-Foulkes estimate = -45.88153951 Ry estimated scf accuracy < 3.1E-10 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-12, avg # of iterations = 1.7 total cpu time spent up to now is 44.1 secs total energy = -45.88153951 Ry Harris-Foulkes estimate = -45.88153951 Ry estimated scf accuracy < 1.4E-10 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-13, avg # of iterations = 2.2 total cpu time spent up to now is 44.2 secs End of self-consistent calculation k = 0.1250 0.2165 0.0451 ( 646 PWs) bands (ev): -11.7023 -11.4768 -0.1898 0.5041 0.5376 1.3867 1.5830 1.6064 k = 0.1250 0.2165 0.1352 ( 654 PWs) bands (ev): -11.6385 -11.5452 0.2212 0.5137 0.5285 0.8673 1.5894 1.5990 k = 0.1250 0.5052 0.0451 ( 662 PWs) bands (ev): -8.1810 -8.0140 -5.2654 -5.1409 -0.6986 -0.6369 3.8000 4.8079 k = 0.1250 0.5052 0.1352 ( 662 PWs) bands (ev): -8.1332 -8.0641 -5.2299 -5.1784 -0.6808 -0.6552 4.0893 4.5088 k = 0.1250-0.3608 0.0451 ( 661 PWs) bands (ev): -10.2537 -10.0502 -2.2775 -2.1922 0.0703 0.1215 1.5349 2.9707 k = 0.1250-0.3608 0.1352 ( 657 PWs) bands (ev): -10.1959 -10.1117 -2.2528 -2.2174 0.0850 0.1062 1.9141 2.5030 k = 0.1250-0.0722 0.0451 ( 639 PWs) bands (ev): -12.4385 -12.2018 -1.0827 0.5504 2.2849 2.3213 2.9530 2.9792 k = 0.1250-0.0722 0.1352 ( 635 PWs) bands (ev): -12.3717 -12.2737 -0.6582 0.0098 2.2955 2.3106 2.9607 2.9716 k = 0.3750 0.6495 0.0451 ( 647 PWs) bands (ev): -6.5815 -6.5003 -5.6562 -5.6236 -2.9648 -2.8871 5.5098 6.0646 k = 0.3750 0.6495 0.1352 ( 662 PWs) bands (ev): -6.5554 -6.5216 -5.6506 -5.6369 -2.9431 -2.9109 5.7170 5.9568 k = 0.3750-0.2165 0.0451 ( 658 PWs) bands (ev): -9.5434 -9.3509 -3.9644 -3.8476 0.6540 0.6947 2.3280 3.6427 k = 0.3750-0.2165 0.1352 ( 656 PWs) bands (ev): -9.4886 -9.4090 -3.9309 -3.8825 0.6659 0.6827 2.6811 3.2221 highest occupied level (ev): 6.0646 ! total energy = -45.88153951 Ry Harris-Foulkes estimate = -45.88153951 Ry estimated scf accuracy < 1.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -12.51030216 Ry hartree contribution = 14.18807850 Ry xc contribution = -14.42687735 Ry ewald contribution = -33.13243849 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 31.85 0.00028182 -0.00000000 -0.00000000 41.46 -0.00 -0.00 -0.00000000 0.00028182 -0.00000000 -0.00 41.46 -0.00 -0.00000000 -0.00000000 0.00008595 -0.00 -0.00 12.64 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -45.8813498039 Ry enthalpy new = -45.8815395135 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0369712351 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 242.94469 a.u.^3 ( 36.00069 Ang^3 ) density = 2.21401 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.806043234 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C -0.000000000 0.000000000 1.403021617 C 0.500000000 0.288675135 1.403021617 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 16.18863, renormalised to 16.00000 total cpu time spent up to now is 53.9 secs per-process dynamical memory: 63.5 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.1 total cpu time spent up to now is 54.1 secs total energy = -45.88015613 Ry Harris-Foulkes estimate = -45.75684527 Ry estimated scf accuracy < 0.00062781 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-06, avg # of iterations = 3.2 total cpu time spent up to now is 54.3 secs total energy = -45.88181874 Ry Harris-Foulkes estimate = -45.88217353 Ry estimated scf accuracy < 0.00094497 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-06, avg # of iterations = 2.0 total cpu time spent up to now is 54.4 secs total energy = -45.88167604 Ry Harris-Foulkes estimate = -45.88185488 Ry estimated scf accuracy < 0.00026543 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 2.0 total cpu time spent up to now is 54.6 secs total energy = -45.88172938 Ry Harris-Foulkes estimate = -45.88173393 Ry estimated scf accuracy < 0.00000731 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-08, avg # of iterations = 2.5 total cpu time spent up to now is 54.8 secs total energy = -45.88173096 Ry Harris-Foulkes estimate = -45.88173097 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-10, avg # of iterations = 2.3 total cpu time spent up to now is 55.0 secs total energy = -45.88173097 Ry Harris-Foulkes estimate = -45.88173097 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 2.8 total cpu time spent up to now is 55.2 secs total energy = -45.88173098 Ry Harris-Foulkes estimate = -45.88173098 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 1.0 total cpu time spent up to now is 55.4 secs total energy = -45.88173097 Ry Harris-Foulkes estimate = -45.88173098 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-11, avg # of iterations = 2.5 total cpu time spent up to now is 55.5 secs total energy = -45.88173097 Ry Harris-Foulkes estimate = -45.88173097 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-12, avg # of iterations = 2.0 total cpu time spent up to now is 55.7 secs total energy = -45.88173097 Ry Harris-Foulkes estimate = -45.88173097 Ry estimated scf accuracy < 2.9E-10 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-12, avg # of iterations = 2.4 total cpu time spent up to now is 55.9 secs End of self-consistent calculation k = 0.1250 0.2165 0.0445 ( 646 PWs) bands (ev): -11.8246 -11.6193 -0.2810 0.3725 0.4025 1.2033 1.4507 1.4715 k = 0.1250 0.2165 0.1336 ( 654 PWs) bands (ev): -11.7664 -11.6814 0.1072 0.3811 0.3943 0.7158 1.4564 1.4650 k = 0.1250 0.5052 0.0445 ( 662 PWs) bands (ev): -8.3059 -8.1544 -5.3924 -5.2798 -0.8287 -0.7735 3.6999 4.6470 k = 0.1250 0.5052 0.1336 ( 662 PWs) bands (ev): -8.2624 -8.1997 -5.3602 -5.3135 -0.8128 -0.7899 3.9712 4.3651 k = 0.1250-0.3608 0.0445 ( 661 PWs) bands (ev): -10.3770 -10.1919 -2.4064 -2.3295 -0.0605 -0.0146 1.4416 2.7922 k = 0.1250-0.3608 0.1336 ( 657 PWs) bands (ev): -10.3243 -10.2477 -2.3841 -2.3523 -0.0473 -0.0283 1.7992 2.3536 k = 0.1250-0.0722 0.0445 ( 639 PWs) bands (ev): -12.5604 -12.3447 -1.1732 0.3651 2.1532 2.1857 2.8207 2.8440 k = 0.1250-0.0722 0.1336 ( 635 PWs) bands (ev): -12.4993 -12.4100 -0.7721 -0.1423 2.1627 2.1761 2.8276 2.8372 k = 0.3750 0.6495 0.0445 ( 647 PWs) bands (ev): -6.7098 -6.6363 -5.7883 -5.7585 -3.0940 -3.0239 5.4043 5.9248 k = 0.3750 0.6495 0.1336 ( 662 PWs) bands (ev): -6.6863 -6.6558 -5.7828 -5.7704 -3.0745 -3.0454 5.5957 5.8197 k = 0.3750-0.2165 0.0445 ( 658 PWs) bands (ev): -9.6671 -9.4923 -4.0918 -3.9862 0.5226 0.5588 2.2328 3.4689 k = 0.3750-0.2165 0.1336 ( 656 PWs) bands (ev): -9.6173 -9.5449 -4.0614 -4.0177 0.5332 0.5482 2.5654 3.0743 highest occupied level (ev): 5.9248 ! total energy = -45.88173097 Ry Harris-Foulkes estimate = -45.88173097 Ry estimated scf accuracy < 1.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -13.45977878 Ry hartree contribution = 14.58341044 Ry xc contribution = -14.42475575 Ry ewald contribution = -32.58060689 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 29.86 0.00028040 0.00000000 -0.00000000 41.25 0.00 -0.00 0.00000000 0.00028040 -0.00000000 0.00 41.25 -0.00 0.00000000 0.00000000 0.00004809 0.00 0.00 7.07 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -45.8815395135 Ry enthalpy new = -45.8817309735 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0466952875 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 246.58382 a.u.^3 ( 36.53995 Ang^3 ) density = 2.18133 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.848075587 ATOMIC_POSITIONS (alat) C -0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C -0.000000000 0.000000000 1.424037794 C 0.500000000 0.288675135 1.424037794 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 16.23613, renormalised to 16.00000 total cpu time spent up to now is 66.6 secs per-process dynamical memory: 63.5 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.2 total cpu time spent up to now is 66.8 secs total energy = -45.87923971 Ry Harris-Foulkes estimate = -45.71031348 Ry estimated scf accuracy < 0.00103298 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-06, avg # of iterations = 3.2 total cpu time spent up to now is 67.0 secs total energy = -45.88196832 Ry Harris-Foulkes estimate = -45.88255628 Ry estimated scf accuracy < 0.00156005 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-06, avg # of iterations = 2.0 total cpu time spent up to now is 67.2 secs total energy = -45.88173371 Ry Harris-Foulkes estimate = -45.88202832 Ry estimated scf accuracy < 0.00043691 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-06, avg # of iterations = 2.0 total cpu time spent up to now is 67.3 secs total energy = -45.88182136 Ry Harris-Foulkes estimate = -45.88182808 Ry estimated scf accuracy < 0.00001066 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-08, avg # of iterations = 2.6 total cpu time spent up to now is 67.5 secs total energy = -45.88182388 Ry Harris-Foulkes estimate = -45.88182388 Ry estimated scf accuracy < 0.00000009 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-10, avg # of iterations = 2.2 total cpu time spent up to now is 67.7 secs total energy = -45.88182387 Ry Harris-Foulkes estimate = -45.88182389 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-10, avg # of iterations = 2.6 total cpu time spent up to now is 67.9 secs total energy = -45.88182388 Ry Harris-Foulkes estimate = -45.88182389 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 1.9 total cpu time spent up to now is 68.1 secs total energy = -45.88182388 Ry Harris-Foulkes estimate = -45.88182388 Ry estimated scf accuracy < 4.2E-09 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-11, avg # of iterations = 2.8 total cpu time spent up to now is 68.3 secs total energy = -45.88182388 Ry Harris-Foulkes estimate = -45.88182388 Ry estimated scf accuracy < 8.6E-10 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-12, avg # of iterations = 1.3 total cpu time spent up to now is 68.4 secs total energy = -45.88182388 Ry Harris-Foulkes estimate = -45.88182388 Ry estimated scf accuracy < 4.0E-10 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-12, avg # of iterations = 3.0 total cpu time spent up to now is 68.6 secs End of self-consistent calculation k = 0.1250 0.2165 0.0439 ( 646 PWs) bands (ev): -11.9770 -11.7948 -0.3955 0.2095 0.2355 0.9793 1.2867 1.3047 k = 0.1250 0.2165 0.1317 ( 654 PWs) bands (ev): -11.9252 -11.8498 -0.0345 0.2169 0.2283 0.5296 1.2917 1.2992 k = 0.1250 0.5052 0.0439 ( 662 PWs) bands (ev): -8.4613 -8.3274 -5.5501 -5.4510 -0.9902 -0.9421 3.5744 4.4491 k = 0.1250 0.5052 0.1317 ( 662 PWs) bands (ev): -8.4228 -8.3674 -5.5217 -5.4807 -0.9763 -0.9563 3.8246 4.1880 k = 0.1250-0.3608 0.0439 ( 661 PWs) bands (ev): -10.5305 -10.3665 -2.5664 -2.4991 -0.2226 -0.1827 1.3246 2.5739 k = 0.1250-0.3608 0.1317 ( 657 PWs) bands (ev): -10.4837 -10.4158 -2.5469 -2.5190 -0.2111 -0.1946 1.6565 2.1697 k = 0.1250-0.0722 0.0439 ( 639 PWs) bands (ev): -12.7122 -12.5206 -1.2867 0.1389 1.9901 2.0182 2.6569 2.6768 k = 0.1250-0.0722 0.1317 ( 635 PWs) bands (ev): -12.6578 -12.5785 -0.9137 -0.3294 1.9982 2.0099 2.6628 2.6711 k = 0.3750 0.6495 0.0439 ( 647 PWs) bands (ev): -6.8691 -6.8045 -5.9517 -5.9253 -3.2544 -3.1929 5.2719 5.7513 k = 0.3750 0.6495 0.1317 ( 662 PWs) bands (ev): -6.8487 -6.8218 -5.9465 -5.9355 -3.2372 -3.2116 5.4450 5.6502 k = 0.3750-0.2165 0.0439 ( 658 PWs) bands (ev): -9.8213 -9.6665 -4.2499 -4.1572 0.3599 0.3910 2.1133 3.2562 k = 0.3750-0.2165 0.1317 ( 656 PWs) bands (ev): -9.7770 -9.7129 -4.2232 -4.1848 0.3690 0.3819 2.4216 2.8923 highest occupied level (ev): 5.7513 ! total energy = -45.88182388 Ry Harris-Foulkes estimate = -45.88182388 Ry estimated scf accuracy < 3.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -14.67080007 Ry hartree contribution = 15.09077647 Ry xc contribution = -14.42227912 Ry ewald contribution = -31.87952115 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 27.43 0.00027793 -0.00000000 0.00000000 40.89 -0.00 0.00 -0.00000000 0.00027793 0.00000000 -0.00 40.89 0.00 0.00000000 0.00000000 0.00000351 0.00 0.00 0.52 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -45.8817309735 Ry enthalpy new = -45.8818238791 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0036532097 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 246.87065 a.u.^3 ( 36.58246 Ang^3 ) density = 2.17880 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.851388530 ATOMIC_POSITIONS (alat) C -0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C -0.000000000 0.000000000 1.425694265 C 0.500000000 0.288675135 1.425694265 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 16.01859, renormalised to 16.00000 total cpu time spent up to now is 75.5 secs per-process dynamical memory: 63.5 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 75.8 secs total energy = -45.88180845 Ry Harris-Foulkes estimate = -45.86827708 Ry estimated scf accuracy < 0.00000657 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 3.2 total cpu time spent up to now is 76.0 secs total energy = -45.88182522 Ry Harris-Foulkes estimate = -45.88182883 Ry estimated scf accuracy < 0.00000948 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 76.2 secs total energy = -45.88182384 Ry Harris-Foulkes estimate = -45.88182560 Ry estimated scf accuracy < 0.00000258 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 76.4 secs total energy = -45.88182437 Ry Harris-Foulkes estimate = -45.88182443 Ry estimated scf accuracy < 0.00000009 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-10, avg # of iterations = 2.5 total cpu time spent up to now is 76.6 secs total energy = -45.88182439 Ry Harris-Foulkes estimate = -45.88182439 Ry estimated scf accuracy < 5.4E-10 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-12, avg # of iterations = 2.4 total cpu time spent up to now is 76.8 secs total energy = -45.88182439 Ry Harris-Foulkes estimate = -45.88182439 Ry estimated scf accuracy < 2.1E-10 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-12, avg # of iterations = 2.8 total cpu time spent up to now is 77.0 secs End of self-consistent calculation k = 0.1250 0.2165 0.0438 ( 646 PWs) bands (ev): -11.9889 -11.8084 -0.4045 0.1968 0.2225 0.9621 1.2740 1.2918 k = 0.1250 0.2165 0.1315 ( 654 PWs) bands (ev): -11.9376 -11.8628 -0.0455 0.2041 0.2154 0.5152 1.2789 1.2863 k = 0.1250 0.5052 0.0438 ( 662 PWs) bands (ev): -8.4734 -8.3408 -5.5624 -5.4643 -1.0027 -0.9552 3.5646 4.4338 k = 0.1250 0.5052 0.1315 ( 662 PWs) bands (ev): -8.4353 -8.3804 -5.5342 -5.4936 -0.9890 -0.9692 3.8131 4.1743 k = 0.1250-0.3608 0.0438 ( 661 PWs) bands (ev): -10.5425 -10.3801 -2.5788 -2.5122 -0.2352 -0.1957 1.3154 2.5571 k = 0.1250-0.3608 0.1315 ( 657 PWs) bands (ev): -10.4961 -10.4289 -2.5595 -2.5319 -0.2238 -0.2075 1.6454 2.1554 k = 0.1250-0.0722 0.0438 ( 639 PWs) bands (ev): -12.7241 -12.5343 -1.2956 0.1215 1.9774 2.0052 2.6442 2.6639 k = 0.1250-0.0722 0.1315 ( 635 PWs) bands (ev): -12.6701 -12.5916 -0.9247 -0.3438 1.9855 1.9970 2.6500 2.6582 k = 0.3750 0.6495 0.0438 ( 647 PWs) bands (ev): -6.8815 -6.8175 -5.9644 -5.9382 -3.2669 -3.2060 5.2615 5.7379 k = 0.3750 0.6495 0.1315 ( 662 PWs) bands (ev): -6.8613 -6.8347 -5.9592 -5.9483 -3.2498 -3.2245 5.4332 5.6370 k = 0.3750-0.2165 0.0438 ( 658 PWs) bands (ev): -9.8333 -9.6799 -4.2623 -4.1704 0.3472 0.3780 2.1040 3.2398 k = 0.3750-0.2165 0.1315 ( 656 PWs) bands (ev): -9.7894 -9.7259 -4.2357 -4.1978 0.3562 0.3690 2.4104 2.8782 highest occupied level (ev): 5.7379 ! total energy = -45.88182439 Ry Harris-Foulkes estimate = -45.88182439 Ry estimated scf accuracy < 9.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -14.76646974 Ry hartree contribution = 15.13100302 Ry xc contribution = -14.42209391 Ry ewald contribution = -31.82426376 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 27.24 0.00027772 -0.00000000 0.00000000 40.85 -0.00 0.00 -0.00000000 0.00027772 -0.00000000 -0.00 40.85 -0.00 0.00000000 -0.00000000 0.00000014 0.00 -0.00 0.02 bfgs converged in 7 scf cycles and 6 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -45.8818243937 Ry Begin final coordinates new unit-cell volume = 246.87065 a.u.^3 ( 36.58246 Ang^3 ) density = 2.17880 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.851388530 ATOMIC_POSITIONS (alat) C -0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C -0.000000000 0.000000000 1.425694265 C 0.500000000 0.288675135 1.425694265 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. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 265 187 61 10017 5489 1143 bravais-lattice index = 4 lattice parameter (alat) = 4.6412 a.u. unit-cell volume = 246.8706 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 180.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = VDW-DF ( 1 4 4 0 1 0) celldm(1)= 4.641170 celldm(2)= 0.000000 celldm(3)= 2.726400 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.851389 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( -0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.350706 ) PseudoPot. # 1 for C read from file: /scratch/scitas/nvarini/espresso_trunk_svn/pseudo/C.pbe-rrkjus.UPF MD5 check sum: 00fb224312de0c5b6853bd333518df6f Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients vdW kernel table read from file vdW_kernel_table MD5 check sum: 34801d8d88692857d9273cf80ca8377c atomic species valence mass pseudopotential C 4.00 12.00000 C ( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) 3 C tau( 3) = ( -0.0000000 0.0000000 1.4256943 ) 4 C tau( 4) = ( 0.5000000 0.2886751 1.4256943 ) number of k points= 12 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.2165064 0.0438383), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1315149), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0438383), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1315149), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0438383), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1315149), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0438383), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1315149), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0438383), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1315149), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0438383), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1315149), wk = 0.1250000 Dense grid: 10017 G-vectors FFT dimensions: ( 20, 20, 60) Smooth grid: 5489 G-vectors FFT dimensions: ( 18, 18, 48) Estimated max dynamical RAM per process > 7.75MB Initial potential from superposition of free atoms starting charge 15.99979, renormalised to 16.00000 Starting wfc are 16 randomized atomic wfcs Writing output data file graphite.save total cpu time spent up to now is 87.8 secs per-process dynamical memory: 63.5 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.1 total cpu time spent up to now is 88.2 secs total energy = -45.81444915 Ry Harris-Foulkes estimate = -46.06545135 Ry estimated scf accuracy < 0.44604218 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 2.0 total cpu time spent up to now is 88.4 secs total energy = -45.88108982 Ry Harris-Foulkes estimate = -45.88000388 Ry estimated scf accuracy < 0.00571697 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 2.1 total cpu time spent up to now is 88.6 secs total energy = -45.88199039 Ry Harris-Foulkes estimate = -45.88180009 Ry estimated scf accuracy < 0.00038552 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 2.0 total cpu time spent up to now is 88.8 secs total energy = -45.88203594 Ry Harris-Foulkes estimate = -45.88203303 Ry estimated scf accuracy < 0.00000396 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 2.8 total cpu time spent up to now is 89.0 secs total energy = -45.88203809 Ry Harris-Foulkes estimate = -45.88203808 Ry estimated scf accuracy < 0.00000011 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-10, avg # of iterations = 3.2 total cpu time spent up to now is 89.3 secs total energy = -45.88203812 Ry Harris-Foulkes estimate = -45.88203815 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-10, avg # of iterations = 2.5 total cpu time spent up to now is 89.5 secs total energy = -45.88203814 Ry Harris-Foulkes estimate = -45.88203814 Ry estimated scf accuracy < 1.9E-09 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 89.8 secs End of self-consistent calculation k = 0.1250 0.2165 0.0438 ( 676 PWs) bands (ev): -11.9885 -11.8080 -0.4047 0.1972 0.2229 0.9618 1.2743 1.2921 k = 0.1250 0.2165 0.1315 ( 681 PWs) bands (ev): -11.9371 -11.8624 -0.0460 0.2045 0.2158 0.5150 1.2793 1.2866 k = 0.1250 0.5052 0.0438 ( 688 PWs) bands (ev): -8.4729 -8.3404 -5.5620 -5.4639 -1.0024 -0.9549 3.5643 4.4336 k = 0.1250 0.5052 0.1315 ( 693 PWs) bands (ev): -8.4349 -8.3800 -5.5339 -5.4933 -0.9886 -0.9689 3.8129 4.1741 k = 0.1250-0.3608 0.0438 ( 689 PWs) bands (ev): -10.5420 -10.3796 -2.5784 -2.5119 -0.2348 -0.1955 1.3151 2.5568 k = 0.1250-0.3608 0.1315 ( 687 PWs) bands (ev): -10.4956 -10.4284 -2.5591 -2.5316 -0.2235 -0.2072 1.6451 2.1553 k = 0.1250-0.0722 0.0438 ( 670 PWs) bands (ev): -12.7236 -12.5338 -1.2958 0.1211 1.9778 2.0054 2.6445 2.6642 k = 0.1250-0.0722 0.1315 ( 662 PWs) bands (ev): -12.6697 -12.5911 -0.9248 -0.3442 1.9859 1.9973 2.6503 2.6584 k = 0.3750 0.6495 0.0438 ( 689 PWs) bands (ev): -6.8811 -6.8171 -5.9640 -5.9379 -3.2666 -3.2058 5.2610 5.7376 k = 0.3750 0.6495 0.1315 ( 685 PWs) bands (ev): -6.8608 -6.8342 -5.9588 -5.9479 -3.2495 -3.2243 5.4330 5.6369 k = 0.3750-0.2165 0.0438 ( 688 PWs) bands (ev): -9.8328 -9.6795 -4.2619 -4.1701 0.3476 0.3783 2.1037 3.2395 k = 0.3750-0.2165 0.1315 ( 685 PWs) bands (ev): -9.7890 -9.7255 -4.2354 -4.1974 0.3565 0.3693 2.4102 2.8781 highest occupied level (ev): 5.7376 ! total energy = -45.88203814 Ry Harris-Foulkes estimate = -45.88203814 Ry estimated scf accuracy < 3.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -14.76709623 Ry hartree contribution = 15.13147866 Ry xc contribution = -14.42215682 Ry ewald contribution = -31.82426375 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 28.80 0.00028162 0.00000000 0.00000000 41.43 0.00 0.00 0.00000000 0.00028162 0.00000000 0.00 41.43 0.00 0.00000000 0.00000000 0.00002403 0.00 0.00 3.53 Writing output data file graphite.save init_run : 0.47s CPU 0.48s WALL ( 2 calls) electrons : 13.79s CPU 13.98s WALL ( 8 calls) update_pot : 1.18s CPU 1.21s WALL ( 6 calls) forces : 0.46s CPU 0.46s WALL ( 8 calls) stress : 2.14s CPU 2.14s WALL ( 8 calls) Called by init_run: wfcinit : 0.14s CPU 0.14s WALL ( 2 calls) potinit : 0.15s CPU 0.16s WALL ( 2 calls) Called by electrons: c_bands : 7.65s CPU 7.76s WALL ( 69 calls) sum_band : 1.70s CPU 1.72s WALL ( 69 calls) v_of_rho : 4.54s CPU 4.56s WALL ( 76 calls) newd : 0.27s CPU 0.28s WALL ( 76 calls) mix_rho : 0.07s CPU 0.07s WALL ( 69 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.27s WALL ( 1872 calls) cegterg : 6.91s CPU 7.00s WALL ( 828 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.00s WALL ( 828 calls) addusdens : 0.31s CPU 0.32s WALL ( 69 calls) Called by *egterg: h_psi : 5.71s CPU 5.78s WALL ( 2850 calls) s_psi : 0.30s CPU 0.28s WALL ( 2850 calls) g_psi : 0.05s CPU 0.06s WALL ( 1998 calls) cdiaghg : 0.35s CPU 0.36s WALL ( 2742 calls) Called by h_psi: h_psi:pot : 5.68s CPU 5.75s WALL ( 2850 calls) h_psi:calbec : 0.28s CPU 0.28s WALL ( 2850 calls) vloc_psi : 5.12s CPU 5.18s WALL ( 2850 calls) add_vuspsi : 0.27s CPU 0.28s WALL ( 2850 calls) General routines calbec : 0.42s CPU 0.42s WALL ( 4158 calls) fft : 1.28s CPU 1.27s WALL ( 5410 calls) ffts : 0.03s CPU 0.02s WALL ( 145 calls) fftw : 5.24s CPU 5.30s WALL ( 45054 calls) interpolate : 0.08s CPU 0.07s WALL ( 145 calls) davcio : 0.00s CPU 0.00s WALL ( 24 calls) Parallel routines fft_scatter : 0.65s CPU 0.69s WALL ( 50609 calls) PWSCF : 0m20.40s CPU 1m36.40s WALL This run was terminated on: 21:49:59 18Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=