Program PWSCF v.6.1 (svn rev. 13369) starts on 3Mar2017 at 0: 1:41 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 Serial multi-threaded version, running on 4 processor cores Reading input from vdw3.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 IMPORTANT: XC functional enforced from input : Exchange-correlation = VDW-DF-OBK8 ( 1 4 23 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 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-OBK8 ( 1 4 23 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: /home/fs395/scratch/QE/espresso/test-suite/..//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: 48e77a2e26edf626eeb0eaa751ad5cac 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 0.9 secs per-process dynamical memory: 28.0 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 1.2 secs total energy = -45.72328353 Ry Harris-Foulkes estimate = -45.96655470 Ry estimated scf accuracy < 0.41999768 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1.5 secs total energy = -45.78954734 Ry Harris-Foulkes estimate = -45.78910885 Ry estimated scf accuracy < 0.00578467 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 2.2 total cpu time spent up to now is 1.8 secs total energy = -45.79027766 Ry Harris-Foulkes estimate = -45.79015018 Ry estimated scf accuracy < 0.00041605 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.0 total cpu time spent up to now is 2.0 secs total energy = -45.79032204 Ry Harris-Foulkes estimate = -45.79032126 Ry estimated scf accuracy < 0.00000258 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 3.7 total cpu time spent up to now is 2.4 secs total energy = -45.79032492 Ry Harris-Foulkes estimate = -45.79032486 Ry estimated scf accuracy < 0.00000014 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-10, avg # of iterations = 2.5 total cpu time spent up to now is 2.7 secs total energy = -45.79032493 Ry Harris-Foulkes estimate = -45.79032494 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 2.5 total cpu time spent up to now is 3.0 secs End of self-consistent calculation k = 0.1250 0.2165 0.0458 ( 646 PWs) bands (ev): -11.6013 -11.3352 -0.1981 0.6600 0.7003 1.5855 1.7274 1.7557 k = 0.1250 0.2165 0.1375 ( 654 PWs) bands (ev): -11.5265 -11.4164 0.2623 0.6716 0.6893 0.9915 1.7350 1.7467 k = 0.1250 0.5052 0.0458 ( 662 PWs) bands (ev): -8.0583 -7.8595 -5.1469 -4.9975 -0.5672 -0.4925 3.8422 4.9893 k = 0.1250 0.5052 0.1375 ( 662 PWs) bands (ev): -8.0017 -7.9194 -5.1045 -5.0426 -0.5457 -0.5147 4.1715 4.6499 k = 0.1250-0.3608 0.0458 ( 661 PWs) bands (ev): -10.1457 -9.9050 -2.1374 -2.0347 0.2037 0.2660 1.5416 3.1705 k = 0.1250-0.3608 0.1375 ( 657 PWs) bands (ev): -10.0777 -9.9781 -2.1077 -2.0652 0.2215 0.2473 1.9677 2.6345 k = 0.1250-0.0722 0.0458 ( 639 PWs) bands (ev): -12.3408 -12.0617 -1.0973 0.7481 2.4414 2.4855 3.1101 3.1421 k = 0.1250-0.0722 0.1375 ( 635 PWs) bands (ev): -12.2625 -12.1471 -0.6223 0.1304 2.4543 2.4726 3.1195 3.1328 k = 0.3750 0.6495 0.0458 ( 647 PWs) bands (ev): -6.4336 -6.3373 -5.5262 -5.4850 -2.8648 -2.7696 5.5789 6.2031 k = 0.3750 0.6495 0.1375 ( 662 PWs) bands (ev): -6.4019 -6.3616 -5.5199 -5.5024 -2.8384 -2.7989 5.8202 6.0934 k = 0.3750-0.2165 0.0458 ( 658 PWs) bands (ev): -9.4312 -9.2033 -3.8393 -3.6994 0.7997 0.8492 2.3456 3.8397 k = 0.3750-0.2165 0.1375 ( 656 PWs) bands (ev): -9.3667 -9.2724 -3.7993 -3.7414 0.8141 0.8346 2.7439 3.3579 highest occupied level (ev): 6.2031 ! total energy = -45.79032494 Ry Harris-Foulkes estimate = -45.79032494 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.08672357 Ry hartree contribution = 13.50981949 Ry xc contribution = -14.30428690 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= 16.80 0.00018912 -0.00000000 0.00000000 27.82 -0.00 0.00 -0.00000000 0.00018912 0.00000000 -0.00 27.82 0.00 0.00000000 0.00000000 -0.00003555 0.00 0.00 -5.23 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -45.7903249377 Ry new trust radius = 0.0027307663 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 235.83948 a.u.^3 ( 34.94780 Ang^3 ) density = 2.28071 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.723977059 ATOMIC_POSITIONS (alat) C 0.000000000 -0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.361988530 C 0.500000000 0.288675135 1.361988530 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 15.98577, renormalised to 16.00000 total cpu time spent up to now is 4.6 secs per-process dynamical memory: 30.6 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 = 2.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5.1 secs total energy = -45.79032388 Ry Harris-Foulkes estimate = -45.79783346 Ry estimated scf accuracy < 0.00000339 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 3.3 total cpu time spent up to now is 5.5 secs total energy = -45.79033264 Ry Harris-Foulkes estimate = -45.79033457 Ry estimated scf accuracy < 0.00000502 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 5.8 secs total energy = -45.79033189 Ry Harris-Foulkes estimate = -45.79033284 Ry estimated scf accuracy < 0.00000138 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 6.1 secs total energy = -45.79033218 Ry Harris-Foulkes estimate = -45.79033221 Ry estimated scf accuracy < 0.00000004 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 2.5 total cpu time spent up to now is 6.4 secs End of self-consistent calculation k = 0.1250 0.2165 0.0459 ( 646 PWs) bands (ev): -11.5920 -11.3241 -0.1914 0.6701 0.7107 1.6000 1.7376 1.7662 k = 0.1250 0.2165 0.1377 ( 654 PWs) bands (ev): -11.5168 -11.4059 0.2709 0.6818 0.6997 1.0032 1.7452 1.7571 k = 0.1250 0.5052 0.0459 ( 662 PWs) bands (ev): -8.0488 -7.8486 -5.1373 -4.9867 -0.5573 -0.4819 3.8496 5.0018 k = 0.1250 0.5052 0.1377 ( 662 PWs) bands (ev): -7.9918 -7.9089 -5.0945 -5.0322 -0.5356 -0.5043 4.1805 4.6610 k = 0.1250-0.3608 0.0459 ( 661 PWs) bands (ev): -10.1363 -9.8940 -2.1276 -2.0241 0.2137 0.2766 1.5485 3.1846 k = 0.1250-0.3608 0.1377 ( 657 PWs) bands (ev): -10.0679 -9.9676 -2.0976 -2.0548 0.2317 0.2577 1.9764 2.6461 k = 0.1250-0.0722 0.0459 ( 639 PWs) bands (ev): -12.3316 -12.0506 -1.0907 0.7628 2.4515 2.4960 3.1203 3.1526 k = 0.1250-0.0722 0.1377 ( 635 PWs) bands (ev): -12.2528 -12.1366 -0.6137 0.1423 2.4645 2.4829 3.1298 3.1431 k = 0.3750 0.6495 0.0459 ( 647 PWs) bands (ev): -6.4238 -6.3268 -5.5160 -5.4745 -2.8549 -2.7590 5.5867 6.2137 k = 0.3750 0.6495 0.1377 ( 662 PWs) bands (ev): -6.3919 -6.3513 -5.5097 -5.4922 -2.8283 -2.7885 5.8294 6.1040 k = 0.3750-0.2165 0.0459 ( 658 PWs) bands (ev): -9.4218 -9.1923 -3.8296 -3.6887 0.8098 0.8597 2.3526 3.8534 k = 0.3750-0.2165 0.1377 ( 656 PWs) bands (ev): -9.3569 -9.2619 -3.7892 -3.7309 0.8243 0.8450 2.7526 3.3694 highest occupied level (ev): 6.2137 ! total energy = -45.79033219 Ry Harris-Foulkes estimate = -45.79033219 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -11.01772036 Ry hartree contribution = 13.48143293 Ry xc contribution = -14.30449131 Ry ewald contribution = -33.94955346 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= 16.93 0.00018922 0.00000000 0.00000000 27.83 0.00 0.00 0.00000000 0.00018922 0.00000000 0.00 27.83 0.00 -0.00000000 0.00000000 -0.00003320 -0.00 0.00 -4.88 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -45.7903249377 Ry enthalpy new = -45.7903321903 Ry CASE: enthalpy_new < enthalpy_old WARNING: bfgs curvature condition failed, Theta= 0.857 new trust radius = 0.0030051786 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 235.60873 a.u.^3 ( 34.91361 Ang^3 ) density = 2.28295 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.721311824 ATOMIC_POSITIONS (alat) C 0.000000000 -0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.360655912 C 0.500000000 0.288675135 1.360655912 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 15.98433, renormalised to 16.00000 total cpu time spent up to now is 7.7 secs per-process dynamical memory: 30.6 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 = 2.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 8.2 secs total energy = -45.79032950 Ry Harris-Foulkes estimate = -45.79853745 Ry estimated scf accuracy < 0.00000411 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 3.3 total cpu time spent up to now is 8.5 secs total energy = -45.79034009 Ry Harris-Foulkes estimate = -45.79034242 Ry estimated scf accuracy < 0.00000607 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 8.8 secs total energy = -45.79033919 Ry Harris-Foulkes estimate = -45.79034033 Ry estimated scf accuracy < 0.00000166 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 9.1 secs total energy = -45.79033953 Ry Harris-Foulkes estimate = -45.79033957 Ry estimated scf accuracy < 0.00000006 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 2.5 total cpu time spent up to now is 9.5 secs total energy = -45.79033955 Ry Harris-Foulkes estimate = -45.79033955 Ry estimated scf accuracy < 2.6E-10 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-12, avg # of iterations = 2.2 total cpu time spent up to now is 9.8 secs total energy = -45.79033955 Ry Harris-Foulkes estimate = -45.79033955 Ry estimated scf accuracy < 1.4E-10 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-13, avg # of iterations = 2.8 total cpu time spent up to now is 10.1 secs End of self-consistent calculation k = 0.1250 0.2165 0.0459 ( 646 PWs) bands (ev): -11.5818 -11.3119 -0.1840 0.6812 0.7222 1.6160 1.7488 1.7776 k = 0.1250 0.2165 0.1378 ( 654 PWs) bands (ev): -11.5060 -11.3943 0.2804 0.6930 0.7111 1.0162 1.7565 1.7685 k = 0.1250 0.5052 0.0459 ( 662 PWs) bands (ev): -8.0383 -7.8366 -5.1266 -4.9748 -0.5463 -0.4703 3.8577 5.0156 k = 0.1250 0.5052 0.1378 ( 662 PWs) bands (ev): -7.9809 -7.8974 -5.0835 -5.0207 -0.5244 -0.4929 4.1903 4.6733 k = 0.1250-0.3608 0.0459 ( 661 PWs) bands (ev): -10.1260 -9.8818 -2.1167 -2.0123 0.2247 0.2882 1.5561 3.2001 k = 0.1250-0.3608 0.1378 ( 657 PWs) bands (ev): -10.0571 -9.9560 -2.0865 -2.0433 0.2429 0.2691 1.9860 2.6589 k = 0.1250-0.0722 0.0459 ( 639 PWs) bands (ev): -12.3214 -12.0383 -1.0833 0.7790 2.4627 2.5075 3.1315 3.1641 k = 0.1250-0.0722 0.1378 ( 635 PWs) bands (ev): -12.2420 -12.1250 -0.6042 0.1553 2.4758 2.4944 3.1410 3.1545 k = 0.3750 0.6495 0.0459 ( 647 PWs) bands (ev): -6.4130 -6.3152 -5.5048 -5.4630 -2.8440 -2.7473 5.5953 6.2254 k = 0.3750 0.6495 0.1378 ( 662 PWs) bands (ev): -6.3808 -6.3399 -5.4986 -5.4808 -2.8172 -2.7771 5.8395 6.1156 k = 0.3750-0.2165 0.0459 ( 658 PWs) bands (ev): -9.4115 -9.1802 -3.8189 -3.6768 0.8209 0.8713 2.3604 3.8685 k = 0.3750-0.2165 0.1378 ( 656 PWs) bands (ev): -9.3461 -9.2503 -3.7782 -3.7194 0.8356 0.8564 2.7623 3.3820 highest occupied level (ev): 6.2254 ! total energy = -45.79033955 Ry Harris-Foulkes estimate = -45.79033955 Ry estimated scf accuracy < 4.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -10.94185224 Ry hartree contribution = 13.45024681 Ry xc contribution = -14.30471902 Ry ewald contribution = -33.99401510 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= 17.06 0.00018921 0.00000000 -0.00000000 27.83 0.00 -0.00 0.00000000 0.00018921 0.00000000 0.00 27.83 0.00 -0.00000000 0.00000000 -0.00003041 -0.00 0.00 -4.47 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -45.7903321903 Ry enthalpy new = -45.7903395470 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0045099748 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 235.26259 a.u.^3 ( 34.86232 Ang^3 ) density = 2.28630 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.717313972 ATOMIC_POSITIONS (alat) C 0.000000000 -0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.358656986 C 0.500000000 0.288675135 1.358656986 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 15.97646, renormalised to 16.00000 total cpu time spent up to now is 11.4 secs per-process dynamical memory: 30.6 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 = 5.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 11.9 secs total energy = -45.79032677 Ry Harris-Foulkes estimate = -45.80252435 Ry estimated scf accuracy < 0.00000925 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-08, avg # of iterations = 3.3 total cpu time spent up to now is 12.2 secs total energy = -45.79035056 Ry Harris-Foulkes estimate = -45.79035580 Ry estimated scf accuracy < 0.00001362 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 12.5 secs total energy = -45.79034854 Ry Harris-Foulkes estimate = -45.79035110 Ry estimated scf accuracy < 0.00000372 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 2.0 total cpu time spent up to now is 12.9 secs total energy = -45.79034932 Ry Harris-Foulkes estimate = -45.79034941 Ry estimated scf accuracy < 0.00000013 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-10, avg # of iterations = 2.5 total cpu time spent up to now is 13.3 secs total energy = -45.79034935 Ry Harris-Foulkes estimate = -45.79034935 Ry estimated scf accuracy < 7.7E-10 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-12, avg # of iterations = 2.2 total cpu time spent up to now is 13.6 secs total energy = -45.79034935 Ry Harris-Foulkes estimate = -45.79034935 Ry estimated scf accuracy < 4.6E-10 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-12, avg # of iterations = 2.7 total cpu time spent up to now is 13.9 secs total energy = -45.79034935 Ry Harris-Foulkes estimate = -45.79034935 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-13, avg # of iterations = 1.3 total cpu time spent up to now is 14.2 secs End of self-consistent calculation k = 0.1250 0.2165 0.0460 ( 646 PWs) bands (ev): -11.5665 -11.2935 -0.1729 0.6979 0.7395 1.6401 1.7656 1.7949 k = 0.1250 0.2165 0.1380 ( 654 PWs) bands (ev): -11.4898 -11.3769 0.2947 0.7099 0.7282 1.0357 1.7734 1.7856 k = 0.1250 0.5052 0.0460 ( 662 PWs) bands (ev): -8.0226 -7.8185 -5.1106 -4.9570 -0.5298 -0.4528 3.8699 5.0364 k = 0.1250 0.5052 0.1380 ( 662 PWs) bands (ev): -7.9645 -7.8800 -5.0670 -5.0034 -0.5076 -0.4757 4.2051 4.6917 k = 0.1250-0.3608 0.0460 ( 661 PWs) bands (ev): -10.1105 -9.8635 -2.1004 -1.9947 0.2413 0.3056 1.5675 3.2235 k = 0.1250-0.3608 0.1380 ( 657 PWs) bands (ev): -10.0409 -9.9386 -2.0699 -2.0261 0.2597 0.2863 2.0004 2.6782 k = 0.1250-0.0722 0.0460 ( 639 PWs) bands (ev): -12.3061 -12.0199 -1.0723 0.8034 2.4794 2.5249 3.1483 3.1814 k = 0.1250-0.0722 0.1380 ( 635 PWs) bands (ev): -12.2259 -12.1075 -0.5899 0.1749 2.4927 2.5115 3.1580 3.1717 k = 0.3750 0.6495 0.0460 ( 647 PWs) bands (ev): -6.3968 -6.2978 -5.4880 -5.4457 -2.8276 -2.7297 5.6081 6.2429 k = 0.3750 0.6495 0.1380 ( 662 PWs) bands (ev): -6.3642 -6.3228 -5.4817 -5.4638 -2.8005 -2.7599 5.8547 6.1330 k = 0.3750-0.2165 0.0460 ( 658 PWs) bands (ev): -9.3959 -9.1620 -3.8028 -3.6590 0.8375 0.8887 2.3720 3.8912 k = 0.3750-0.2165 0.1380 ( 656 PWs) bands (ev): -9.3298 -9.2329 -3.7617 -3.7021 0.8525 0.8736 2.7768 3.4010 highest occupied level (ev): 6.2429 ! total energy = -45.79034935 Ry Harris-Foulkes estimate = -45.79034935 Ry estimated scf accuracy < 3.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -10.82809395 Ry hartree contribution = 13.40351662 Ry xc contribution = -14.30506409 Ry ewald contribution = -34.06070793 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= 17.28 0.00018925 0.00000000 0.00000000 27.84 0.00 0.00 0.00000000 0.00018925 0.00000000 0.00 27.84 0.00 0.00000000 0.00000000 -0.00002618 0.00 0.00 -3.85 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -45.7903395470 Ry enthalpy new = -45.7903493512 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0067699368 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 234.74340 a.u.^3 ( 34.78538 Ang^3 ) density = 2.29136 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.711317194 ATOMIC_POSITIONS (alat) C 0.000000000 -0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.355658597 C 0.500000000 0.288675135 1.355658597 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 15.96461, renormalised to 16.00000 total cpu time spent up to now is 15.5 secs per-process dynamical memory: 30.8 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 15.8 secs total energy = -45.79031091 Ry Harris-Foulkes estimate = -45.80834893 Ry estimated scf accuracy < 0.00002061 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 3.3 total cpu time spent up to now is 16.2 secs total energy = -45.79036393 Ry Harris-Foulkes estimate = -45.79037558 Ry estimated scf accuracy < 0.00003028 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 2.0 total cpu time spent up to now is 16.5 secs total energy = -45.79035941 Ry Harris-Foulkes estimate = -45.79036514 Ry estimated scf accuracy < 0.00000828 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 16.9 secs total energy = -45.79036117 Ry Harris-Foulkes estimate = -45.79036139 Ry estimated scf accuracy < 0.00000034 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.4 total cpu time spent up to now is 17.2 secs total energy = -45.79036125 Ry Harris-Foulkes estimate = -45.79036125 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-12, avg # of iterations = 2.7 total cpu time spent up to now is 17.5 secs total energy = -45.79036125 Ry Harris-Foulkes estimate = -45.79036125 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-12, avg # of iterations = 2.6 total cpu time spent up to now is 17.8 secs total energy = -45.79036125 Ry Harris-Foulkes estimate = -45.79036125 Ry estimated scf accuracy < 1.9E-10 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-12, avg # of iterations = 1.4 total cpu time spent up to now is 18.1 secs total energy = -45.79036125 Ry Harris-Foulkes estimate = -45.79036125 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-13, avg # of iterations = 2.5 total cpu time spent up to now is 18.4 secs End of self-consistent calculation k = 0.1250 0.2165 0.0461 ( 646 PWs) bands (ev): -11.5434 -11.2658 -0.1562 0.7231 0.7655 1.6765 1.7910 1.8208 k = 0.1250 0.2165 0.1383 ( 654 PWs) bands (ev): -11.4655 -11.3507 0.3162 0.7353 0.7540 1.0652 1.7989 1.8113 k = 0.1250 0.5052 0.0461 ( 662 PWs) bands (ev): -7.9990 -7.7913 -5.0865 -4.9301 -0.5050 -0.4264 3.8883 5.0677 k = 0.1250 0.5052 0.1383 ( 662 PWs) bands (ev): -7.9399 -7.8539 -5.0422 -4.9774 -0.4823 -0.4498 4.2274 4.7194 k = 0.1250-0.3608 0.0461 ( 661 PWs) bands (ev): -10.0873 -9.8360 -2.0759 -1.9682 0.2663 0.3319 1.5845 3.2588 k = 0.1250-0.3608 0.1383 ( 657 PWs) bands (ev): -10.0164 -9.9125 -2.0448 -2.0001 0.2850 0.3122 2.0220 2.7072 k = 0.1250-0.0722 0.0461 ( 639 PWs) bands (ev): -12.2832 -11.9921 -1.0558 0.8401 2.5046 2.5510 3.1736 3.2074 k = 0.1250-0.0722 0.1383 ( 635 PWs) bands (ev): -12.2017 -12.0813 -0.5684 0.2045 2.5181 2.5374 3.1835 3.1975 k = 0.3750 0.6495 0.0461 ( 647 PWs) bands (ev): -6.3725 -6.2717 -5.4627 -5.4197 -2.8030 -2.7033 5.6275 6.2693 k = 0.3750 0.6495 0.1383 ( 662 PWs) bands (ev): -6.3392 -6.2970 -5.4564 -5.4382 -2.7754 -2.7341 5.8776 6.1593 k = 0.3750-0.2165 0.0461 ( 658 PWs) bands (ev): -9.3726 -9.1345 -3.7787 -3.6322 0.8626 0.9148 2.3894 3.9254 k = 0.3750-0.2165 0.1383 ( 656 PWs) bands (ev): -9.3053 -9.2068 -3.7368 -3.6761 0.8779 0.8995 2.7986 3.4297 highest occupied level (ev): 6.2693 ! total energy = -45.79036125 Ry Harris-Foulkes estimate = -45.79036125 Ry estimated scf accuracy < 2.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -10.65756936 Ry hartree contribution = 13.33354867 Ry xc contribution = -14.30559254 Ry ewald contribution = -34.16074802 Ry convergence has been achieved in 9 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= 17.61 0.00018930 -0.00000000 0.00000000 27.85 -0.00 0.00 -0.00000000 0.00018930 0.00000000 -0.00 27.85 0.00 0.00000000 0.00000000 -0.00001956 0.00 0.00 -2.88 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -45.7903493512 Ry enthalpy new = -45.7903612491 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0101661291 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 233.96461 a.u.^3 ( 34.66998 Ang^3 ) density = 2.29899 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.702322026 ATOMIC_POSITIONS (alat) C 0.000000000 -0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.351161013 C 0.500000000 0.288675135 1.351161013 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 15.94674, renormalised to 16.00000 total cpu time spent up to now is 19.7 secs per-process dynamical memory: 30.9 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 20.1 secs total energy = -45.79025978 Ry Harris-Foulkes estimate = -45.81673427 Ry estimated scf accuracy < 0.00004625 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 3.3 total cpu time spent up to now is 20.4 secs total energy = -45.79037864 Ry Harris-Foulkes estimate = -45.79040471 Ry estimated scf accuracy < 0.00006779 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 2.0 total cpu time spent up to now is 20.7 secs total energy = -45.79036854 Ry Harris-Foulkes estimate = -45.79038134 Ry estimated scf accuracy < 0.00001852 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 21.0 secs total energy = -45.79037247 Ry Harris-Foulkes estimate = -45.79037297 Ry estimated scf accuracy < 0.00000078 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-09, avg # of iterations = 2.4 total cpu time spent up to now is 21.3 secs total energy = -45.79037264 Ry Harris-Foulkes estimate = -45.79037264 Ry estimated scf accuracy < 3.8E-09 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-11, avg # of iterations = 2.8 total cpu time spent up to now is 21.6 secs total energy = -45.79037264 Ry Harris-Foulkes estimate = -45.79037264 Ry estimated scf accuracy < 3.2E-09 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 2.5 total cpu time spent up to now is 21.9 secs total energy = -45.79037264 Ry Harris-Foulkes estimate = -45.79037264 Ry estimated scf accuracy < 1.7E-10 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-12, avg # of iterations = 2.0 total cpu time spent up to now is 22.2 secs End of self-consistent calculation k = 0.1250 0.2165 0.0463 ( 646 PWs) bands (ev): -11.5087 -11.2239 -0.1312 0.7611 0.8048 1.7314 1.8293 1.8601 k = 0.1250 0.2165 0.1388 ( 654 PWs) bands (ev): -11.4289 -11.3111 0.3486 0.7736 0.7929 1.1096 1.8374 1.8502 k = 0.1250 0.5052 0.0463 ( 662 PWs) bands (ev): -7.9634 -7.7501 -5.0502 -4.8895 -0.4675 -0.3866 3.9160 5.1149 k = 0.1250 0.5052 0.1388 ( 662 PWs) bands (ev): -7.9027 -7.8145 -5.0046 -4.9381 -0.4442 -0.4107 4.2609 4.7614 k = 0.1250-0.3608 0.0463 ( 661 PWs) bands (ev): -10.0522 -9.7944 -2.0389 -1.9281 0.3039 0.3715 1.6102 3.3122 k = 0.1250-0.3608 0.1388 ( 657 PWs) bands (ev): -9.9796 -9.8729 -2.0069 -1.9610 0.3232 0.3512 2.0547 2.7510 k = 0.1250-0.0722 0.0463 ( 639 PWs) bands (ev): -12.2486 -11.9501 -1.0309 0.8957 2.5425 2.5905 3.2118 3.2467 k = 0.1250-0.0722 0.1388 ( 635 PWs) bands (ev): -12.1651 -12.0416 -0.5360 0.2492 2.5566 2.5764 3.2220 3.2365 k = 0.3750 0.6495 0.0463 ( 647 PWs) bands (ev): -6.3358 -6.2322 -5.4244 -5.3804 -2.7659 -2.6633 5.6565 6.3090 k = 0.3750 0.6495 0.1388 ( 662 PWs) bands (ev): -6.3014 -6.2581 -5.4182 -5.3995 -2.7375 -2.6950 5.9121 6.1990 k = 0.3750-0.2165 0.0463 ( 658 PWs) bands (ev): -9.3373 -9.0930 -3.7422 -3.5916 0.9005 0.9544 2.4157 3.9772 k = 0.3750-0.2165 0.1388 ( 656 PWs) bands (ev): -9.2683 -9.1672 -3.6992 -3.6368 0.9162 0.9385 2.8314 3.4730 highest occupied level (ev): 6.3090 ! total energy = -45.79037264 Ry Harris-Foulkes estimate = -45.79037264 Ry estimated scf accuracy < 6.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -10.40198661 Ry hartree contribution = 13.22881854 Ry xc contribution = -14.30639447 Ry ewald contribution = -34.31081011 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= 18.09 0.00018931 0.00000000 -0.00000000 27.85 0.00 -0.00 0.00000000 0.00018931 0.00000000 0.00 27.85 0.00 0.00000000 0.00000000 -0.00000960 0.00 0.00 -1.41 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -45.7903612491 Ry enthalpy new = -45.7903726422 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0098079304 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 233.21450 a.u.^3 ( 34.55882 Ang^3 ) density = 2.30638 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.693658206 ATOMIC_POSITIONS (alat) C 0.000000000 -0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.346829103 C 0.500000000 0.288675135 1.346829103 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 15.94854, renormalised to 16.00000 total cpu time spent up to now is 23.5 secs per-process dynamical memory: 30.9 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 23.8 secs total energy = -45.79027168 Ry Harris-Foulkes estimate = -45.81519954 Ry estimated scf accuracy < 0.00004272 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 3.3 total cpu time spent up to now is 24.2 secs total energy = -45.79038165 Ry Harris-Foulkes estimate = -45.79040573 Ry estimated scf accuracy < 0.00006264 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 24.4 secs total energy = -45.79037230 Ry Harris-Foulkes estimate = -45.79038414 Ry estimated scf accuracy < 0.00001714 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 24.8 secs total energy = -45.79037594 Ry Harris-Foulkes estimate = -45.79037640 Ry estimated scf accuracy < 0.00000072 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-09, avg # of iterations = 2.4 total cpu time spent up to now is 25.1 secs total energy = -45.79037609 Ry Harris-Foulkes estimate = -45.79037609 Ry estimated scf accuracy < 3.3E-09 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 2.8 total cpu time spent up to now is 25.4 secs total energy = -45.79037610 Ry Harris-Foulkes estimate = -45.79037610 Ry estimated scf accuracy < 2.8E-09 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 2.5 total cpu time spent up to now is 25.8 secs total energy = -45.79037610 Ry Harris-Foulkes estimate = -45.79037610 Ry estimated scf accuracy < 1.6E-10 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 2.0 total cpu time spent up to now is 26.0 secs End of self-consistent calculation k = 0.1250 0.2165 0.0464 ( 646 PWs) bands (ev): -11.4750 -11.1833 -0.1069 0.7978 0.8428 1.7849 1.8663 1.8981 k = 0.1250 0.2165 0.1392 ( 654 PWs) bands (ev): -11.3934 -11.2727 0.3800 0.8108 0.8307 1.1528 1.8747 1.8879 k = 0.1250 0.5052 0.0464 ( 662 PWs) bands (ev): -7.9289 -7.7102 -5.0150 -4.8501 -0.4312 -0.3480 3.9427 5.1608 k = 0.1250 0.5052 0.1392 ( 662 PWs) bands (ev): -7.8668 -7.7763 -4.9683 -4.9000 -0.4073 -0.3728 4.2934 4.8020 k = 0.1250-0.3608 0.0464 ( 661 PWs) bands (ev): -10.0183 -9.7540 -2.0031 -1.8892 0.3404 0.4100 1.6350 3.3641 k = 0.1250-0.3608 0.1392 ( 657 PWs) bands (ev): -9.9439 -9.8346 -1.9702 -1.9230 0.3603 0.3891 2.0863 2.7935 k = 0.1250-0.0722 0.0464 ( 639 PWs) bands (ev): -12.2151 -11.9094 -1.0069 0.9497 2.5793 2.6287 3.2488 3.2849 k = 0.1250-0.0722 0.1392 ( 635 PWs) bands (ev): -12.1297 -12.0032 -0.5046 0.2926 2.5938 2.6142 3.2594 3.2743 k = 0.3750 0.6495 0.0464 ( 647 PWs) bands (ev): -6.3003 -6.1940 -5.3874 -5.3423 -2.7299 -2.6245 5.6846 6.3475 k = 0.3750 0.6495 0.1392 ( 662 PWs) bands (ev): -6.2649 -6.2204 -5.3812 -5.3620 -2.7008 -2.6572 5.9455 6.2375 k = 0.3750-0.2165 0.0464 ( 658 PWs) bands (ev): -9.3032 -9.0528 -3.7069 -3.5523 0.9372 0.9928 2.4410 4.0275 k = 0.3750-0.2165 0.1392 ( 656 PWs) bands (ev): -9.2326 -9.1289 -3.6628 -3.5987 0.9534 0.9764 2.8633 3.5150 highest occupied level (ev): 6.3475 ! total energy = -45.79037610 Ry Harris-Foulkes estimate = -45.79037610 Ry estimated scf accuracy < 6.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -10.15608024 Ry hartree contribution = 13.12823723 Ry xc contribution = -14.30718633 Ry ewald contribution = -34.45534675 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= 18.58 0.00018930 0.00000000 -0.00000000 27.85 0.00 -0.00 0.00000000 0.00018930 -0.00000000 0.00 27.85 -0.00 -0.00000000 -0.00000000 0.00000039 -0.00 -0.00 0.06 bfgs converged in 7 scf cycles and 6 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar) End of BFGS Geometry Optimization Final enthalpy = -45.7903760958 Ry Begin final coordinates new unit-cell volume = 233.21450 a.u.^3 ( 34.55882 Ang^3 ) density = 2.30638 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.693658206 ATOMIC_POSITIONS (alat) C 0.000000000 -0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.346829103 C 0.500000000 0.288675135 1.346829103 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 9521 5149 1093 bravais-lattice index = 4 lattice parameter (alat) = 4.6412 a.u. unit-cell volume = 233.2145 (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-OBK8 ( 1 4 23 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 2.693658 ) 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 0.371242 ) PseudoPot. # 1 for C read from file: /home/fs395/scratch/QE/espresso/test-suite/..//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: 48e77a2e26edf626eeb0eaa751ad5cac 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 1.3468291 ) 4 C tau( 4) = ( 0.5000000 0.2886751 1.3468291 ) number of k points= 12 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.2165064 0.0464053), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1392159), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0464053), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1392159), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0464053), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1392159), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0464053), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1392159), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0464053), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1392159), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0464053), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1392159), wk = 0.1250000 Dense grid: 9521 G-vectors FFT dimensions: ( 20, 20, 54) Smooth grid: 5149 G-vectors FFT dimensions: ( 18, 18, 45) Estimated max dynamical RAM per process > 7.27MB 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 27.3 secs per-process dynamical memory: 26.1 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.1 total cpu time spent up to now is 27.9 secs total energy = -45.72476049 Ry Harris-Foulkes estimate = -45.96685245 Ry estimated scf accuracy < 0.42046553 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 2.0 total cpu time spent up to now is 28.2 secs total energy = -45.78945442 Ry Harris-Foulkes estimate = -45.78902836 Ry estimated scf accuracy < 0.00558639 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 2.2 total cpu time spent up to now is 28.4 secs total energy = -45.79027601 Ry Harris-Foulkes estimate = -45.79015743 Ry estimated scf accuracy < 0.00036267 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 2.1 total cpu time spent up to now is 28.7 secs total energy = -45.79032085 Ry Harris-Foulkes estimate = -45.79031918 Ry estimated scf accuracy < 0.00000250 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 3.2 total cpu time spent up to now is 29.1 secs total energy = -45.79032290 Ry Harris-Foulkes estimate = -45.79032298 Ry estimated scf accuracy < 0.00000021 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 2.9 total cpu time spent up to now is 29.4 secs total energy = -45.79032296 Ry Harris-Foulkes estimate = -45.79032299 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-10, avg # of iterations = 2.2 total cpu time spent up to now is 29.6 secs total energy = -45.79032297 Ry Harris-Foulkes estimate = -45.79032297 Ry estimated scf accuracy < 5.2E-09 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-11, avg # of iterations = 3.3 total cpu time spent up to now is 30.0 secs total energy = -45.79032297 Ry Harris-Foulkes estimate = -45.79032297 Ry estimated scf accuracy < 5.3E-10 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-12, avg # of iterations = 3.0 total cpu time spent up to now is 30.3 secs total energy = -45.79032297 Ry Harris-Foulkes estimate = -45.79032297 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-13, avg # of iterations = 2.5 total cpu time spent up to now is 30.6 secs End of self-consistent calculation k = 0.1250 0.2165 0.0464 ( 639 PWs) bands (ev): -11.4751 -11.1834 -0.1068 0.7977 0.8427 1.7850 1.8662 1.8980 k = 0.1250 0.2165 0.1392 ( 640 PWs) bands (ev): -11.3935 -11.2728 0.3801 0.8107 0.8306 1.1529 1.8746 1.8878 k = 0.1250 0.5052 0.0464 ( 651 PWs) bands (ev): -7.9291 -7.7103 -5.0151 -4.8502 -0.4313 -0.3481 3.9429 5.1609 k = 0.1250 0.5052 0.1392 ( 654 PWs) bands (ev): -7.8669 -7.7764 -4.9684 -4.9001 -0.4074 -0.3729 4.2936 4.8021 k = 0.1250-0.3608 0.0464 ( 649 PWs) bands (ev): -10.0184 -9.7541 -2.0032 -1.8893 0.3403 0.4099 1.6353 3.3642 k = 0.1250-0.3608 0.1392 ( 651 PWs) bands (ev): -9.9440 -9.8347 -1.9703 -1.9231 0.3601 0.3890 2.0864 2.7936 k = 0.1250-0.0722 0.0464 ( 633 PWs) bands (ev): -12.2152 -11.9095 -1.0068 0.9498 2.5792 2.6286 3.2487 3.2847 k = 0.1250-0.0722 0.1392 ( 629 PWs) bands (ev): -12.1298 -12.0034 -0.5045 0.2927 2.5937 2.6141 3.2592 3.2742 k = 0.3750 0.6495 0.0464 ( 643 PWs) bands (ev): -6.3004 -6.1941 -5.3875 -5.3424 -2.7300 -2.6247 5.6848 6.3477 k = 0.3750 0.6495 0.1392 ( 655 PWs) bands (ev): -6.2650 -6.2205 -5.3813 -5.3621 -2.7010 -2.6573 5.9456 6.2377 k = 0.3750-0.2165 0.0464 ( 654 PWs) bands (ev): -9.3034 -9.0529 -3.7070 -3.5524 0.9370 0.9926 2.4413 4.0276 k = 0.3750-0.2165 0.1392 ( 648 PWs) bands (ev): -9.2327 -9.1290 -3.6629 -3.5989 0.9533 0.9763 2.8634 3.5151 highest occupied level (ev): 6.3477 ! total energy = -45.79032297 Ry Harris-Foulkes estimate = -45.79032297 Ry estimated scf accuracy < 8.6E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -10.15597559 Ry hartree contribution = 13.12813580 Ry xc contribution = -14.30713643 Ry ewald contribution = -34.45534676 Ry convergence has been achieved in 10 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= 18.29 0.00018837 0.00000000 0.00000000 27.71 0.00 0.00 0.00000000 0.00018837 0.00000000 0.00 27.71 0.00 0.00000000 0.00000000 -0.00000381 0.00 0.00 -0.56 Writing output data file graphite.save init_run : 1.79s CPU 1.07s WALL ( 2 calls) electrons : 61.91s CPU 20.52s WALL ( 8 calls) update_pot : 2.49s CPU 2.47s WALL ( 6 calls) forces : 1.74s CPU 1.13s WALL ( 8 calls) stress : 5.73s CPU 4.14s WALL ( 8 calls) Called by init_run: wfcinit : 0.91s CPU 0.25s WALL ( 2 calls) potinit : 0.29s CPU 0.28s WALL ( 2 calls) Called by electrons: c_bands : 45.01s CPU 11.92s WALL ( 65 calls) sum_band : 9.39s CPU 2.67s WALL ( 65 calls) v_of_rho : 6.59s CPU 5.96s WALL ( 70 calls) newd : 1.48s CPU 0.44s WALL ( 70 calls) mix_rho : 0.10s CPU 0.10s WALL ( 65 calls) Called by c_bands: init_us_2 : 1.18s CPU 0.32s WALL ( 1776 calls) cegterg : 42.63s CPU 11.12s WALL ( 780 calls) Called by sum_band: sum_band:bec : 0.07s CPU 0.02s WALL ( 780 calls) addusdens : 1.47s CPU 0.40s WALL ( 65 calls) Called by *egterg: h_psi : 35.14s CPU 9.04s WALL ( 2667 calls) s_psi : 2.65s CPU 0.67s WALL ( 2667 calls) g_psi : 0.17s CPU 0.06s WALL ( 1863 calls) cdiaghg : 1.09s CPU 0.30s WALL ( 2535 calls) Called by h_psi: h_psi:pot : 35.02s CPU 9.01s WALL ( 2667 calls) h_psi:calbec : 2.60s CPU 0.65s WALL ( 2667 calls) vloc_psi : 29.67s CPU 7.67s WALL ( 2667 calls) add_vuspsi : 2.74s CPU 0.68s WALL ( 2667 calls) General routines calbec : 4.04s CPU 1.01s WALL ( 3927 calls) fft : 3.31s CPU 2.43s WALL ( 5022 calls) ffts : 0.15s CPU 0.04s WALL ( 135 calls) fftw : 30.73s CPU 7.89s WALL ( 42026 calls) interpolate : 0.45s CPU 0.12s WALL ( 135 calls) davcio : 0.00s CPU 0.00s WALL ( 24 calls) PWSCF : 1m14.81s CPU 0m31.14s WALL This run was terminated on: 0: 2:12 3Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=