Program PWSCF v.4.3a starts on 2Feb2011 at 16: 4:15 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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 4 processors R & G space division: proc/pool = 4 EXPERIMENTAL VERSION WITH EXACT EXCHANGE 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 Waiting for input... XC functional enforced from input : Exchange-correlation = VDW-DF (1449) EXX-fraction = 0.00 !!! 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 Stick Mesh ---------- nst = 265, nstw = 61, nsts = 187 n.st n.stw n.sts n.g n.gw n.gs min 64 15 46 2392 275 1299 max 67 16 47 2397 278 1307 265 61 187 9583 1107 5211 bravais-lattice index = 4 lattice parameter (a_0) = 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 (1449) EXX-fraction = 0.00 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 a_0) 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/a_0) 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 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: 817ad53ab2170a1e8f804b1752af3b34 atomic species valence mass pseudopotential C 4.00 12.00000 C ( 1.00) 24 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 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/a_0 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 G cutoff = 98.2127 ( 9583 G-vectors) FFT grid: ( 20, 20, 60) G cutoff = 65.4751 ( 5211 G-vectors) smooth grid: ( 18, 18, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 163, 8) NL pseudopotentials 0.08 Mb ( 163, 32) Each V/rho on FFT grid 0.09 Mb ( 6000) Each G-vector array 0.02 Mb ( 2397) G-vector shells 0.02 Mb ( 2397) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 163, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 32, 8) Arrays for rho mixing 0.73 Mb ( 6000, 8) Initial potential from superposition of free atoms starting charge 15.99979, renormalised to 16.00000 --------------------------------------------------------------------------------- Carrying out vdW-DF run using the following parameters: Nqs = 20 Nr_points = 1024 r_max = 100.000 q_mesh = 0.00001000 0.04494208 0.09755937 0.15916263 0.23128650 0.31572767 0.41458969 0.53033537 0.66584808 0.82450364 1.01025438 1.22772762 1.48234092 1.78043706 2.12944203 2.53805004 3.01644009 3.57652955 4.23227104 5.00000000 Gradients computed in Reciprocal space --------------------------------------------------------------------------------- Starting wfc are 16 atomic wfcs total cpu time spent up to now is 0.49 secs per-process dynamical memory: 25.2 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 0.73 secs total energy = -45.81473656 Ry Harris-Foulkes estimate = -46.06090438 Ry estimated scf accuracy < 0.43944013 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 0.96 secs total energy = -45.88019914 Ry Harris-Foulkes estimate = -45.87894594 Ry estimated scf accuracy < 0.00557291 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-05, avg # of iterations = 2.2 total cpu time spent up to now is 1.18 secs total energy = -45.88102271 Ry Harris-Foulkes estimate = -45.88082389 Ry estimated scf accuracy < 0.00041601 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 1.38 secs total energy = -45.88107381 Ry Harris-Foulkes estimate = -45.88107139 Ry estimated scf accuracy < 0.00000299 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 3.5 total cpu time spent up to now is 1.65 secs total energy = -45.88107685 Ry Harris-Foulkes estimate = -45.88107680 Ry estimated scf accuracy < 0.00000017 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 3.2 total cpu time spent up to now is 1.91 secs total energy = -45.88107688 Ry Harris-Foulkes estimate = -45.88107692 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 2.6 total cpu time spent up to now is 2.14 secs End of self-consistent calculation k = 0.1250 0.2165 0.0458 ( 646 PWs) bands (ev): -11.5264 -11.2692 -0.0598 0.6943 0.7336 1.6561 1.7746 1.8020 k = 0.1250 0.2165 0.1375 ( 654 PWs) bands (ev): -11.4541 -11.3476 0.3857 0.7057 0.7230 1.0882 1.7820 1.7933 k = 0.1250 0.5052 0.0458 ( 662 PWs) bands (ev): -8.0012 -7.8097 -5.0824 -4.9391 -0.5106 -0.4386 3.9428 5.0425 k = 0.1250 0.5052 0.1375 ( 662 PWs) bands (ev): -7.9466 -7.8673 -5.0417 -4.9823 -0.4898 -0.4600 4.2594 4.7178 k = 0.1250-0.3608 0.0458 ( 661 PWs) bands (ev): -10.0764 -9.8438 -2.0915 -1.9926 0.2592 0.3191 1.6680 3.2327 k = 0.1250-0.3608 0.1375 ( 657 PWs) bands (ev): -10.0106 -9.9143 -2.0629 -2.0219 0.2763 0.3012 2.0797 2.7209 k = 0.1250-0.0722 0.0458 ( 639 PWs) bands (ev): -12.2634 -11.9936 -0.9538 0.8227 2.4753 2.5180 3.1443 3.1754 k = 0.1250-0.0722 0.1375 ( 635 PWs) bands (ev): -12.1876 -12.0760 -0.4938 0.2319 2.4877 2.5054 3.1534 3.1663 k = 0.3750 0.6495 0.0458 ( 647 PWs) bands (ev): -6.3966 -6.3032 -5.4650 -5.4278 -2.7781 -2.6882 5.6601 6.2663 k = 0.3750 0.6495 0.1375 ( 662 PWs) bands (ev): -6.3661 -6.3271 -5.4594 -5.4436 -2.7532 -2.7160 5.8918 6.1558 k = 0.3750-0.2165 0.0458 ( 658 PWs) bands (ev): -9.3653 -9.1451 -3.7809 -3.6460 0.8438 0.8919 2.4638 3.8973 k = 0.3750-0.2165 0.1375 ( 656 PWs) bands (ev): -9.3029 -9.2118 -3.7423 -3.6864 0.8578 0.8777 2.8479 3.4375 ! total energy = -45.88107689 Ry Harris-Foulkes estimate = -45.88107690 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.17967884 Ry hartree contribution = 13.63787800 Ry xc contribution = -14.43014210 Ry ewald contribution = -33.90913395 Ry - averaged Fock potential = 0.00000000 Ry + Fock energy = 0.00000000 Ry convergence has been achieved in 7 iterations Forces acting on atoms (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 entering subroutine stress ... VDW GRADIENT stress 0.00001734 0.00000000 0.00000000 0.00000000 0.00001734 0.00000000 0.00000000 0.00000000 0.00001734 VDW KERNEL stress -0.00006649 0.00000000 0.00000000 0.00000000 -0.00006649 0.00000000 0.00000000 0.00000000 -0.00054437 VDW ALL stress 0.00004915 0.00000000 0.00000000 0.00000000 0.00004915 0.00000000 0.00000000 0.00000000 0.00052703 total stress (Ry/bohr**3) (kbar) P= 34.82 0.00028282 0.00000000 0.00000000 41.60 0.00 0.00 0.00000000 0.00028282 0.00000000 0.00 41.60 0.00 0.00000000 0.00000000 0.00014440 0.00 0.00 21.24 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -45.8810768948 Ry new trust radius = 0.0107785035 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 236.85382 a.u.^3 ( 35.09811 Ang^3 ) CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.735692831 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.367846416 C 0.500000000 0.288675135 1.367846416 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.1250000 0.2165064 0.0456923), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1370768), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0456923), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1370768), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0456923), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1370768), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0456923), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1370768), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0456923), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1370768), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0456923), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1370768), wk = 0.1250000 extrapolated charge 16.05435, renormalised to 16.00000 total cpu time spent up to now is 3.01 secs per-process dynamical memory: 27.2 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 3.25 secs total energy = -45.88106888 Ry Harris-Foulkes estimate = -45.85099422 Ry estimated scf accuracy < 0.00004756 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-07, avg # of iterations = 3.2 total cpu time spent up to now is 3.52 secs total energy = -45.88119494 Ry Harris-Foulkes estimate = -45.88122128 Ry estimated scf accuracy < 0.00007042 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-07, avg # of iterations = 1.9 total cpu time spent up to now is 3.72 secs total energy = -45.88118413 Ry Harris-Foulkes estimate = -45.88119754 Ry estimated scf accuracy < 0.00001985 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3.96 secs total energy = -45.88118817 Ry Harris-Foulkes estimate = -45.88118867 Ry estimated scf accuracy < 0.00000078 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-09, avg # of iterations = 2.4 total cpu time spent up to now is 4.19 secs End of self-consistent calculation k = 0.1250 0.2165 0.0457 ( 646 PWs) bands (ev): -11.5620 -11.3114 -0.0860 0.6557 0.6938 1.6012 1.7357 1.7622 k = 0.1250 0.2165 0.1371 ( 654 PWs) bands (ev): -11.4914 -11.3878 0.3524 0.6667 0.6835 1.0433 1.7429 1.7539 k = 0.1250 0.5052 0.0457 ( 662 PWs) bands (ev): -8.0376 -7.8512 -5.1195 -4.9801 -0.5487 -0.4789 3.9141 4.9948 k = 0.1250 0.5052 0.1371 ( 662 PWs) bands (ev): -7.9844 -7.9073 -5.0799 -5.0222 -0.5286 -0.4997 4.2250 4.6754 k = 0.1250-0.3608 0.0457 ( 661 PWs) bands (ev): -10.1122 -9.8858 -2.1292 -2.0332 0.2209 0.2789 1.6412 3.1793 k = 0.1250-0.3608 0.1371 ( 657 PWs) bands (ev): -10.0482 -9.9544 -2.1014 -2.0617 0.2375 0.2615 2.0462 2.6766 k = 0.1250-0.0722 0.0457 ( 639 PWs) bands (ev): -12.2988 -12.0360 -0.9798 0.7671 2.4366 2.4780 3.1055 3.1355 k = 0.1250-0.0722 0.1371 ( 635 PWs) bands (ev): -12.2249 -12.1162 -0.5270 0.1867 2.4487 2.4658 3.1143 3.1267 k = 0.3750 0.6495 0.0457 ( 647 PWs) bands (ev): -6.4341 -6.3432 -5.5038 -5.4676 -2.8160 -2.7287 5.6299 6.2254 k = 0.3750 0.6495 0.1371 ( 662 PWs) bands (ev): -6.4045 -6.3666 -5.4982 -5.4829 -2.7918 -2.7556 5.8565 6.1154 k = 0.3750-0.2165 0.0457 ( 658 PWs) bands (ev): -9.4013 -9.1870 -3.8181 -3.6870 0.8053 0.8518 2.4364 3.8454 k = 0.3750-0.2165 0.1371 ( 656 PWs) bands (ev): -9.3406 -9.2518 -3.7805 -3.7263 0.8189 0.8381 2.8142 3.3937 ! total energy = -45.88118833 Ry Harris-Foulkes estimate = -45.88118833 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.44475812 Ry hartree contribution = 13.74716008 Ry xc contribution = -14.42947789 Ry ewald contribution = -33.75411240 Ry - averaged Fock potential = 0.00000000 Ry + Fock energy = 0.00000000 Ry convergence has been achieved in 5 iterations Forces acting on atoms (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 entering subroutine stress ... VDW GRADIENT stress 0.00001735 0.00000000 0.00000000 0.00000000 0.00001735 0.00000000 0.00000000 0.00000000 0.00001739 VDW KERNEL stress -0.00006626 0.00000000 0.00000000 0.00000000 -0.00006626 0.00000000 0.00000000 0.00000000 -0.00054474 VDW ALL stress 0.00004891 0.00000000 0.00000000 0.00000000 0.00004891 0.00000000 0.00000000 0.00000000 0.00052736 total stress (Ry/bohr**3) (kbar) P= 34.24 0.00028282 0.00000000 0.00000000 41.60 0.00 0.00 0.00000000 0.00028282 0.00000000 0.00 41.60 0.00 0.00000000 0.00000000 0.00013273 0.00 0.00 19.53 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -45.8810768948 Ry enthalpy new = -45.8811883311 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0161128353 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 238.06067 a.u.^3 ( 35.27695 Ang^3 ) CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.749632078 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.374816039 C 0.500000000 0.288675135 1.374816039 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.1250000 0.2165064 0.0454606), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1363819), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0454606), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1363819), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0454606), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1363819), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0454606), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1363819), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0454606), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1363819), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0454606), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1363819), wk = 0.1250000 extrapolated charge 16.08111, renormalised to 16.00000 total cpu time spent up to now is 4.91 secs per-process dynamical memory: 27.2 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.4 total cpu time spent up to now is 5.16 secs total energy = -45.88106610 Ry Harris-Foulkes estimate = -45.83457815 Ry estimated scf accuracy < 0.00010843 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-07, avg # of iterations = 3.2 total cpu time spent up to now is 5.43 secs total energy = -45.88135225 Ry Harris-Foulkes estimate = -45.88141239 Ry estimated scf accuracy < 0.00016059 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-07, avg # of iterations = 1.9 total cpu time spent up to now is 5.64 secs total energy = -45.88132775 Ry Harris-Foulkes estimate = -45.88135825 Ry estimated scf accuracy < 0.00004518 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 2.0 total cpu time spent up to now is 5.88 secs total energy = -45.88133692 Ry Harris-Foulkes estimate = -45.88133798 Ry estimated scf accuracy < 0.00000166 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.4 total cpu time spent up to now is 6.12 secs total energy = -45.88133726 Ry Harris-Foulkes estimate = -45.88133726 Ry estimated scf accuracy < 3.7E-09 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 3.3 total cpu time spent up to now is 6.39 secs total energy = -45.88133726 Ry Harris-Foulkes estimate = -45.88133727 Ry estimated scf accuracy < 3.1E-09 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 1.8 total cpu time spent up to now is 6.58 secs End of self-consistent calculation k = 0.1250 0.2165 0.0455 ( 646 PWs) bands (ev): -11.6148 -11.3739 -0.1250 0.5986 0.6349 1.5200 1.6782 1.7034 k = 0.1250 0.2165 0.1364 ( 654 PWs) bands (ev): -11.5468 -11.4472 0.3030 0.6090 0.6250 0.9767 1.6850 1.6955 k = 0.1250 0.5052 0.0455 ( 662 PWs) bands (ev): -8.0915 -7.9127 -5.1744 -5.0408 -0.6052 -0.5386 3.8712 4.9242 k = 0.1250 0.5052 0.1364 ( 662 PWs) bands (ev): -8.0404 -7.9664 -5.1364 -5.0811 -0.5860 -0.5583 4.1739 4.6125 k = 0.1250-0.3608 0.0455 ( 661 PWs) bands (ev): -10.1654 -9.9479 -2.1851 -2.0932 0.1641 0.2195 1.6013 3.1003 k = 0.1250-0.3608 0.1364 ( 657 PWs) bands (ev): -10.1038 -10.0138 -2.1585 -2.1204 0.1800 0.2029 1.9964 2.6110 k = 0.1250-0.0722 0.0455 ( 639 PWs) bands (ev): -12.3513 -12.0986 -1.0184 0.6850 2.3794 2.4188 3.0480 3.0765 k = 0.1250-0.0722 0.1364 ( 635 PWs) bands (ev): -12.2802 -12.1756 -0.5764 0.1198 2.3909 2.4073 3.0564 3.0682 k = 0.3750 0.6495 0.0455 ( 647 PWs) bands (ev): -6.4896 -6.4025 -5.5613 -5.5265 -2.8721 -2.7884 5.5848 6.1649 k = 0.3750 0.6495 0.1364 ( 662 PWs) bands (ev): -6.4614 -6.4250 -5.5557 -5.5410 -2.8488 -2.8141 5.8040 6.0556 k = 0.3750-0.2165 0.0455 ( 658 PWs) bands (ev): -9.4548 -9.2489 -3.8732 -3.7476 0.7483 0.7925 2.3957 3.7687 k = 0.3750-0.2165 0.1364 ( 656 PWs) bands (ev): -9.3963 -9.3111 -3.8372 -3.7852 0.7612 0.7795 2.7640 3.3289 ! total energy = -45.88133726 Ry Harris-Foulkes estimate = -45.88133726 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -11.84280210 Ry hartree contribution = 13.91153098 Ry xc contribution = -14.42848181 Ry ewald contribution = -33.52158433 Ry - averaged Fock potential = 0.00000000 Ry + Fock energy = 0.00000000 Ry convergence has been achieved in 7 iterations Forces acting on atoms (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 entering subroutine stress ... VDW GRADIENT stress 0.00001737 0.00000000 0.00000000 0.00000000 0.00001737 0.00000000 0.00000000 0.00000000 0.00001747 VDW KERNEL stress -0.00006593 0.00000000 0.00000000 0.00000000 -0.00006593 0.00000000 0.00000000 0.00000000 -0.00054526 VDW ALL stress 0.00004856 0.00000000 0.00000000 0.00000000 0.00004856 0.00000000 0.00000000 0.00000000 0.00052779 total stress (Ry/bohr**3) (kbar) P= 33.34 0.00028254 0.00000000 0.00000000 41.56 0.00 0.00 0.00000000 0.00028254 0.00000000 0.00 41.56 0.00 0.00000000 0.00000000 0.00011476 0.00 0.00 16.88 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -45.8811883311 Ry enthalpy new = -45.8813372639 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0240467270 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 239.87094 a.u.^3 ( 35.54521 Ang^3 ) CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.770540947 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.385270474 C 0.500000000 0.288675135 1.385270474 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.1250000 0.2165064 0.0451175), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1353526), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0451175), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1353526), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0451175), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1353526), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0451175), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1353526), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0451175), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1353526), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0451175), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1353526), wk = 0.1250000 extrapolated charge 16.12075, renormalised to 16.00000 total cpu time spent up to now is 7.32 secs per-process dynamical memory: 27.2 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 7.57 secs total energy = -45.88090439 Ry Harris-Foulkes estimate = -45.80810192 Ry estimated scf accuracy < 0.00024658 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 3.2 total cpu time spent up to now is 7.83 secs total energy = -45.88155534 Ry Harris-Foulkes estimate = -45.88169298 Ry estimated scf accuracy < 0.00036722 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 2.0 total cpu time spent up to now is 8.03 secs total energy = -45.88149963 Ry Harris-Foulkes estimate = -45.88156920 Ry estimated scf accuracy < 0.00010317 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 8.27 secs total energy = -45.88152043 Ry Harris-Foulkes estimate = -45.88152260 Ry estimated scf accuracy < 0.00000336 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 2.4 total cpu time spent up to now is 8.52 secs total energy = -45.88152120 Ry Harris-Foulkes estimate = -45.88152119 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 1.8 total cpu time spent up to now is 8.74 secs total energy = -45.88152118 Ry Harris-Foulkes estimate = -45.88152120 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 2.6 total cpu time spent up to now is 8.98 secs total energy = -45.88152119 Ry Harris-Foulkes estimate = -45.88152119 Ry estimated scf accuracy < 5.7E-09 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-11, avg # of iterations = 1.0 total cpu time spent up to now is 9.19 secs total energy = -45.88152119 Ry Harris-Foulkes estimate = -45.88152119 Ry estimated scf accuracy < 3.9E-09 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 2.5 total cpu time spent up to now is 9.42 secs End of self-consistent calculation k = 0.1250 0.2165 0.0451 ( 646 PWs) bands (ev): -11.6932 -11.4661 -0.1831 0.5139 0.5477 1.4004 1.5929 1.6164 k = 0.1250 0.2165 0.1354 ( 654 PWs) bands (ev): -11.6290 -11.5351 0.2297 0.5236 0.5385 0.8785 1.5993 1.6090 k = 0.1250 0.5052 0.0451 ( 662 PWs) bands (ev): -8.1717 -8.0035 -5.2560 -5.1306 -0.6889 -0.6267 3.8074 4.8199 k = 0.1250 0.5052 0.1354 ( 662 PWs) bands (ev): -8.1236 -8.0540 -5.2202 -5.1683 -0.6709 -0.6452 4.0980 4.5195 k = 0.1250-0.3608 0.0451 ( 661 PWs) bands (ev): -10.2445 -10.0396 -2.2679 -2.1819 0.0800 0.1317 1.5418 2.9841 k = 0.1250-0.3608 0.1354 ( 657 PWs) bands (ev): -10.1864 -10.1015 -2.2430 -2.2074 0.0948 0.1162 1.9226 2.5142 k = 0.1250-0.0722 0.0451 ( 639 PWs) bands (ev): -12.4294 -12.1911 -1.0761 0.5642 2.2947 2.3314 2.9628 2.9893 k = 0.1250-0.0722 0.1354 ( 635 PWs) bands (ev): -12.3622 -12.2636 -0.6497 0.0211 2.3054 2.3206 2.9706 2.9816 k = 0.3750 0.6495 0.0451 ( 647 PWs) bands (ev): -6.5720 -6.4902 -5.6464 -5.6135 -2.9552 -2.8769 5.5176 6.0750 k = 0.3750 0.6495 0.1354 ( 662 PWs) bands (ev): -6.5456 -6.5116 -5.6408 -5.6270 -2.9334 -2.9009 5.7260 5.9670 k = 0.3750-0.2165 0.0451 ( 658 PWs) bands (ev): -9.5342 -9.3404 -3.9550 -3.8372 0.6638 0.7048 2.3350 3.6556 k = 0.3750-0.2165 0.1354 ( 656 PWs) bands (ev): -9.4791 -9.3988 -3.9211 -3.8724 0.6757 0.6927 2.6897 3.2331 ! total energy = -45.88152119 Ry Harris-Foulkes estimate = -45.88152119 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -12.44095516 Ry hartree contribution = 14.15926495 Ry xc contribution = -14.42702969 Ry ewald contribution = -33.17280129 Ry - averaged Fock potential = 0.00000000 Ry + Fock energy = 0.00000000 Ry convergence has been achieved in 9 iterations Forces acting on atoms (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 entering subroutine stress ... VDW GRADIENT stress 0.00001739 0.00000000 0.00000000 0.00000000 0.00001739 0.00000000 0.00000000 0.00000000 0.00001758 VDW KERNEL stress -0.00006543 0.00000000 0.00000000 0.00000000 -0.00006543 0.00000000 0.00000000 0.00000000 -0.00054595 VDW ALL stress 0.00004804 0.00000000 0.00000000 0.00000000 0.00004804 0.00000000 0.00000000 0.00000000 0.00052836 total stress (Ry/bohr**3) (kbar) P= 31.98 0.00028190 0.00000000 0.00000000 41.47 0.00 0.00 0.00000000 0.00028190 0.00000000 0.00 41.47 0.00 0.00000000 0.00000000 0.00008846 0.00 0.00 13.01 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -45.8813372639 Ry enthalpy new = -45.8815211906 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0357978748 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 242.58634 a.u.^3 ( 35.94759 Ang^3 ) CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.801904252 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.400952126 C 0.500000000 0.288675135 1.400952126 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.1250000 0.2165064 0.0446125), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1338375), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0446125), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1338375), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0446125), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1338375), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0446125), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1338375), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0446125), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1338375), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0446125), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1338375), wk = 0.1250000 extrapolated charge 16.17909, renormalised to 16.00000 total cpu time spent up to now is 10.19 secs per-process dynamical memory: 27.2 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 10.47 secs total energy = -45.88029976 Ry Harris-Foulkes estimate = -45.76427883 Ry estimated scf accuracy < 0.00056331 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 3.2 total cpu time spent up to now is 10.73 secs total energy = -45.88179155 Ry Harris-Foulkes estimate = -45.88210958 Ry estimated scf accuracy < 0.00084730 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 2.0 total cpu time spent up to now is 10.93 secs total energy = -45.88166355 Ry Harris-Foulkes estimate = -45.88182396 Ry estimated scf accuracy < 0.00023801 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 2.0 total cpu time spent up to now is 11.18 secs total energy = -45.88171144 Ry Harris-Foulkes estimate = -45.88171562 Ry estimated scf accuracy < 0.00000674 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 2.5 total cpu time spent up to now is 11.43 secs total energy = -45.88171288 Ry Harris-Foulkes estimate = -45.88171289 Ry estimated scf accuracy < 0.00000005 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 2.3 total cpu time spent up to now is 11.65 secs total energy = -45.88171289 Ry Harris-Foulkes estimate = -45.88171289 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 2.8 total cpu time spent up to now is 11.92 secs total energy = -45.88171289 Ry Harris-Foulkes estimate = -45.88171290 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 1.0 total cpu time spent up to now is 12.12 secs total energy = -45.88171289 Ry Harris-Foulkes estimate = -45.88171289 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-11, avg # of iterations = 2.5 total cpu time spent up to now is 12.33 secs End of self-consistent calculation k = 0.1250 0.2165 0.0446 ( 646 PWs) bands (ev): -11.8095 -11.6017 -0.2697 0.3888 0.4192 1.2259 1.4670 1.4881 k = 0.1250 0.2165 0.1338 ( 654 PWs) bands (ev): -11.7506 -11.6646 0.1213 0.3975 0.4109 0.7345 1.4728 1.4815 k = 0.1250 0.5052 0.0446 ( 662 PWs) bands (ev): -8.2904 -8.1370 -5.3767 -5.2627 -0.8126 -0.7566 3.7123 4.6668 k = 0.1250 0.5052 0.1338 ( 662 PWs) bands (ev): -8.2465 -8.1830 -5.3441 -5.2969 -0.7965 -0.7732 3.9858 4.3828 k = 0.1250-0.3608 0.0446 ( 661 PWs) bands (ev): -10.3617 -10.1744 -2.3905 -2.3126 -0.0443 0.0022 1.4532 2.8142 k = 0.1250-0.3608 0.1338 ( 657 PWs) bands (ev): -10.3084 -10.2309 -2.3679 -2.3356 -0.0310 -0.0117 1.8134 2.3720 k = 0.1250-0.0722 0.0446 ( 639 PWs) bands (ev): -12.5453 -12.3271 -1.1619 0.3879 2.1695 2.2024 2.8370 2.8606 k = 0.1250-0.0722 0.1338 ( 635 PWs) bands (ev): -12.4835 -12.3932 -0.7580 -0.1236 2.1791 2.1927 2.8440 2.8538 k = 0.3750 0.6495 0.0446 ( 647 PWs) bands (ev): -6.6939 -6.6196 -5.7720 -5.7419 -3.0781 -3.0071 5.4174 5.9421 k = 0.3750 0.6495 0.1338 ( 662 PWs) bands (ev): -6.6702 -6.6392 -5.7665 -5.7539 -3.0582 -3.0288 5.6108 5.8366 k = 0.3750-0.2165 0.0446 ( 658 PWs) bands (ev): -9.6518 -9.4749 -4.0760 -3.9691 0.5389 0.5756 2.2446 3.4903 k = 0.3750-0.2165 0.1338 ( 656 PWs) bands (ev): -9.6014 -9.5281 -4.0452 -4.0010 0.5496 0.5648 2.5797 3.0925 ! total energy = -45.88171289 Ry Harris-Foulkes estimate = -45.88171289 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -13.34082228 Ry hartree contribution = 14.53377199 Ry xc contribution = -14.42501700 Ry ewald contribution = -32.64964560 Ry - averaged Fock potential = 0.00000000 Ry + Fock energy = 0.00000000 Ry convergence has been achieved in 9 iterations Forces acting on atoms (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 entering subroutine stress ... VDW GRADIENT stress 0.00001742 0.00000000 0.00000000 0.00000000 0.00001742 0.00000000 0.00000000 0.00000000 0.00001776 VDW KERNEL stress -0.00006470 0.00000000 0.00000000 0.00000000 -0.00006470 0.00000000 0.00000000 0.00000000 -0.00054679 VDW ALL stress 0.00004728 0.00000000 0.00000000 0.00000000 0.00004728 0.00000000 0.00000000 0.00000000 0.00052903 total stress (Ry/bohr**3) (kbar) P= 30.11 0.00028065 0.00000000 0.00000000 41.28 0.00 0.00 0.00000000 0.00028065 0.00000000 0.00 41.28 0.00 0.00000000 0.00000000 0.00005283 0.00 0.00 7.77 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -45.8815211906 Ry enthalpy new = -45.8817128919 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0524851391 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 246.61261 a.u.^3 ( 36.54422 Ang^3 ) CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.848408181 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.424204090 C 0.500000000 0.288675135 1.424204090 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.1250000 0.2165064 0.0438842), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1316525), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0438842), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1316525), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0438842), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1316525), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0438842), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1316525), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0438842), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1316525), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0438842), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1316525), wk = 0.1250000 extrapolated charge 16.26122, renormalised to 16.00000 total cpu time spent up to now is 13.16 secs per-process dynamical memory: 27.2 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 13.45 secs total energy = -45.87865933 Ry Harris-Foulkes estimate = -45.69188433 Ry estimated scf accuracy < 0.00126113 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-06, avg # of iterations = 3.2 total cpu time spent up to now is 13.70 secs total energy = -45.88200215 Ry Harris-Foulkes estimate = -45.88272256 Ry estimated scf accuracy < 0.00191335 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-06, avg # of iterations = 2.0 total cpu time spent up to now is 13.91 secs total energy = -45.88171356 Ry Harris-Foulkes estimate = -45.88207548 Ry estimated scf accuracy < 0.00053733 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 14.14 secs total energy = -45.88182092 Ry Harris-Foulkes estimate = -45.88182880 Ry estimated scf accuracy < 0.00001244 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-08, avg # of iterations = 2.6 total cpu time spent up to now is 14.39 secs total energy = -45.88182395 Ry Harris-Foulkes estimate = -45.88182394 Ry estimated scf accuracy < 0.00000010 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-10, avg # of iterations = 2.3 total cpu time spent up to now is 14.62 secs total energy = -45.88182394 Ry Harris-Foulkes estimate = -45.88182396 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-10, avg # of iterations = 2.5 total cpu time spent up to now is 14.86 secs total energy = -45.88182394 Ry Harris-Foulkes estimate = -45.88182396 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 2.3 total cpu time spent up to now is 15.09 secs total energy = -45.88182394 Ry Harris-Foulkes estimate = -45.88182394 Ry estimated scf accuracy < 3.8E-09 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 2.9 total cpu time spent up to now is 15.34 secs total energy = -45.88182394 Ry Harris-Foulkes estimate = -45.88182394 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-12, avg # of iterations = 1.3 total cpu time spent up to now is 15.52 secs End of self-consistent calculation k = 0.1250 0.2165 0.0439 ( 646 PWs) bands (ev): -11.9782 -11.7961 -0.3964 0.2083 0.2343 0.9776 1.2855 1.3035 k = 0.1250 0.2165 0.1317 ( 654 PWs) bands (ev): -11.9264 -11.8510 -0.0356 0.2157 0.2271 0.5282 1.2905 1.2979 k = 0.1250 0.5052 0.0439 ( 662 PWs) bands (ev): -8.4624 -8.3287 -5.5513 -5.4523 -0.9913 -0.9433 3.5735 4.4476 k = 0.1250 0.5052 0.1317 ( 662 PWs) bands (ev): -8.4240 -8.3687 -5.5229 -5.4819 -0.9775 -0.9575 3.8234 4.1867 k = 0.1250-0.3608 0.0439 ( 661 PWs) bands (ev): -10.5316 -10.3678 -2.5676 -2.5004 -0.2238 -0.1839 1.3237 2.5723 k = 0.1250-0.3608 0.1317 ( 657 PWs) bands (ev): -10.4849 -10.4171 -2.5480 -2.5202 -0.2123 -0.1958 1.6554 2.1683 k = 0.1250-0.0722 0.0439 ( 639 PWs) bands (ev): -12.7134 -12.5219 -1.2876 0.1372 1.9889 2.0169 2.6557 2.6756 k = 0.1250-0.0722 0.1317 ( 635 PWs) bands (ev): -12.6590 -12.5798 -0.9148 -0.3308 1.9970 2.0087 2.6616 2.6699 k = 0.3750 0.6495 0.0439 ( 647 PWs) bands (ev): -6.8703 -6.8057 -5.9529 -5.9265 -3.2556 -3.1942 5.2709 5.7500 k = 0.3750 0.6495 0.1317 ( 662 PWs) bands (ev): -6.8499 -6.8230 -5.9477 -5.9367 -3.2384 -3.2129 5.4438 5.6489 k = 0.3750-0.2165 0.0439 ( 658 PWs) bands (ev): -9.8224 -9.6678 -4.2511 -4.1585 0.3587 0.3898 2.1124 3.2546 k = 0.3750-0.2165 0.1317 ( 656 PWs) bands (ev): -9.7782 -9.7141 -4.2244 -4.1861 0.3678 0.3806 2.4205 2.8909 ! total energy = -45.88182394 Ry Harris-Foulkes estimate = -45.88182394 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -14.68036820 Ry hartree contribution = 15.09476824 Ry xc contribution = -14.42225024 Ry ewald contribution = -31.87397374 Ry - averaged Fock potential = 0.00000000 Ry + Fock energy = 0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (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 entering subroutine stress ... VDW GRADIENT stress 0.00001745 0.00000000 0.00000000 0.00000000 0.00001745 0.00000000 0.00000000 0.00000000 0.00001803 VDW KERNEL stress -0.00006364 0.00000000 0.00000000 0.00000000 -0.00006364 0.00000000 0.00000000 0.00000000 -0.00054765 VDW ALL stress 0.00004619 0.00000000 0.00000000 0.00000000 0.00004619 0.00000000 0.00000000 0.00000000 0.00052962 total stress (Ry/bohr**3) (kbar) P= 27.39 0.00027790 0.00000000 0.00000000 40.88 0.00 0.00 0.00000000 0.00027790 0.00000000 0.00 40.88 0.00 0.00000000 0.00000000 0.00000280 0.00 0.00 0.41 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -45.8817128919 Ry enthalpy new = -45.8818239426 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0028917254 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 246.83813 a.u.^3 ( 36.57764 Ang^3 ) CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.851012890 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.425506445 C 0.500000000 0.288675135 1.425506445 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.1250000 0.2165064 0.0438441), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1315322), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0438441), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1315322), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0438441), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1315322), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0438441), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1315322), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0438441), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1315322), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0438441), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1315322), wk = 0.1250000 extrapolated charge 16.01462, renormalised to 16.00000 total cpu time spent up to now is 16.26 secs per-process dynamical memory: 27.2 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 = 2.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 16.61 secs total energy = -45.88181452 Ry Harris-Foulkes estimate = -45.87118089 Ry estimated scf accuracy < 0.00000403 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 3.2 total cpu time spent up to now is 16.90 secs total energy = -45.88182487 Ry Harris-Foulkes estimate = -45.88182709 Ry estimated scf accuracy < 0.00000585 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 2.0 total cpu time spent up to now is 17.10 secs total energy = -45.88182401 Ry Harris-Foulkes estimate = -45.88182510 Ry estimated scf accuracy < 0.00000160 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 17.33 secs total energy = -45.88182434 Ry Harris-Foulkes estimate = -45.88182437 Ry estimated scf accuracy < 0.00000006 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-10, avg # of iterations = 2.5 total cpu time spent up to now is 17.55 secs End of self-consistent calculation k = 0.1250 0.2165 0.0438 ( 646 PWs) bands (ev): -11.9875 -11.8068 -0.4035 0.1983 0.2241 0.9641 1.2755 1.2934 k = 0.1250 0.2165 0.1315 ( 654 PWs) bands (ev): -11.9361 -11.8613 -0.0442 0.2057 0.2170 0.5169 1.2805 1.2878 k = 0.1250 0.5052 0.0438 ( 662 PWs) bands (ev): -8.4719 -8.3392 -5.5609 -5.4627 -1.0012 -0.9536 3.5658 4.4355 k = 0.1250 0.5052 0.1315 ( 662 PWs) bands (ev): -8.4338 -8.3789 -5.5327 -5.4921 -0.9875 -0.9677 3.8145 4.1759 k = 0.1250-0.3608 0.0438 ( 661 PWs) bands (ev): -10.5410 -10.3784 -2.5773 -2.5107 -0.2336 -0.1942 1.3165 2.5591 k = 0.1250-0.3608 0.1315 ( 657 PWs) bands (ev): -10.4946 -10.4273 -2.5580 -2.5304 -0.2223 -0.2059 1.6467 2.1571 k = 0.1250-0.0722 0.0438 ( 639 PWs) bands (ev): -12.7227 -12.5326 -1.2946 0.1235 1.9790 2.0067 2.6457 2.6654 k = 0.1250-0.0722 0.1315 ( 635 PWs) bands (ev): -12.6687 -12.5900 -0.9234 -0.3421 1.9870 1.9985 2.6516 2.6598 k = 0.3750 0.6495 0.0438 ( 647 PWs) bands (ev): -6.8800 -6.8159 -5.9629 -5.9367 -3.2654 -3.2045 5.2627 5.7394 k = 0.3750 0.6495 0.1315 ( 662 PWs) bands (ev): -6.8598 -6.8332 -5.9577 -5.9468 -3.2483 -3.2230 5.4346 5.6386 k = 0.3750-0.2165 0.0438 ( 658 PWs) bands (ev): -9.8318 -9.6783 -4.2608 -4.1689 0.3488 0.3796 2.1051 3.2417 k = 0.3750-0.2165 0.1315 ( 656 PWs) bands (ev): -9.7879 -9.7244 -4.2342 -4.1963 0.3578 0.3705 2.4118 2.8799 ! total energy = -45.88182435 Ry Harris-Foulkes estimate = -45.88182435 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -14.75557476 Ry hartree contribution = 15.12638023 Ry xc contribution = -14.42210068 Ry ewald contribution = -31.83052914 Ry - averaged Fock potential = 0.00000000 Ry + Fock energy = 0.00000000 Ry convergence has been achieved in 5 iterations Forces acting on atoms (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 entering subroutine stress ... VDW GRADIENT stress 0.00001745 0.00000000 0.00000000 0.00000000 0.00001745 0.00000000 0.00000000 0.00000000 0.00001804 VDW KERNEL stress -0.00006358 0.00000000 0.00000000 0.00000000 -0.00006358 0.00000000 0.00000000 0.00000000 -0.00054768 VDW ALL stress 0.00004613 0.00000000 0.00000000 0.00000000 0.00004613 0.00000000 0.00000000 0.00000000 0.00052964 total stress (Ry/bohr**3) (kbar) P= 27.24 0.00027770 0.00000000 0.00000000 40.85 0.00 0.00 0.00000000 0.00027770 0.00000000 0.00 40.85 0.00 0.00000000 0.00000000 0.00000003 0.00 0.00 0.00 Begin final coordinates new unit-cell volume = 246.83813 a.u.^3 ( 36.57764 Ang^3 ) CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.851012890 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.425506445 C 0.500000000 0.288675135 1.425506445 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated. Stick Mesh ---------- nst = 265, nstw = 61, nsts = 187 n.st n.stw n.sts n.g n.gw n.gs min 65 15 46 2500 285 1368 max 67 16 47 2503 288 1379 265 61 187 10005 1143 5489 bravais-lattice index = 4 lattice parameter (a_0) = 4.6412 a.u. unit-cell volume = 246.8381 (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-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = VDW-DF (1449) EXX-fraction = 0.00 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 a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.851013 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.350753 ) PseudoPot. # 1 for C read from file 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: 817ad53ab2170a1e8f804b1752af3b34 atomic species valence mass pseudopotential C 4.00 12.00000 C ( 1.00) 24 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 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 1.4255064 ) 4 C tau( 4) = ( 0.5000000 0.2886751 1.4255064 ) number of k points= 12 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.2165064 0.0438441), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1315322), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0438441), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1315322), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0438441), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1315322), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0438441), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1315322), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0438441), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1315322), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0438441), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1315322), wk = 0.1250000 G cutoff = 98.2127 ( 10005 G-vectors) FFT grid: ( 20, 20, 60) G cutoff = 65.4751 ( 5489 G-vectors) smooth grid: ( 18, 18, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 184, 8) NL pseudopotentials 0.09 Mb ( 184, 32) Each V/rho on FFT grid 0.09 Mb ( 6000) Each G-vector array 0.02 Mb ( 2500) G-vector shells 0.00 Mb ( 524) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 184, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 32, 8) Arrays for rho mixing 0.73 Mb ( 6000, 8) Initial potential from superposition of free atoms starting charge 15.99979, renormalised to 16.00000 Starting wfc are 16 atomic wfcs Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 18.48 secs per-process dynamical memory: 27.2 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.9 total cpu time spent up to now is 18.86 secs total energy = -45.81443797 Ry Harris-Foulkes estimate = -46.06544304 Ry estimated scf accuracy < 0.44605070 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 19.08 secs total energy = -45.88108357 Ry Harris-Foulkes estimate = -45.87999763 Ry estimated scf accuracy < 0.00571718 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 19.30 secs total energy = -45.88198904 Ry Harris-Foulkes estimate = -45.88179881 Ry estimated scf accuracy < 0.00038579 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 19.50 secs total energy = -45.88203505 Ry Harris-Foulkes estimate = -45.88203214 Ry estimated scf accuracy < 0.00000398 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 2.8 total cpu time spent up to now is 19.76 secs total energy = -45.88203720 Ry Harris-Foulkes estimate = -45.88203719 Ry estimated scf accuracy < 0.00000012 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-10, avg # of iterations = 3.2 total cpu time spent up to now is 20.01 secs total energy = -45.88203724 Ry Harris-Foulkes estimate = -45.88203727 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-10, avg # of iterations = 2.5 total cpu time spent up to now is 20.25 secs total energy = -45.88203725 Ry Harris-Foulkes estimate = -45.88203725 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 2.0 total cpu time spent up to now is 20.46 secs End of self-consistent calculation k = 0.1250 0.2165 0.0438 ( 676 PWs) bands (ev): -11.9871 -11.8064 -0.4037 0.1986 0.2243 0.9637 1.2758 1.2935 k = 0.1250 0.2165 0.1315 ( 681 PWs) bands (ev): -11.9357 -11.8609 -0.0447 0.2060 0.2173 0.5166 1.2807 1.2881 k = 0.1250 0.5052 0.0438 ( 688 PWs) bands (ev): -8.4715 -8.3389 -5.5606 -5.4624 -1.0009 -0.9534 3.5654 4.4353 k = 0.1250 0.5052 0.1315 ( 693 PWs) bands (ev): -8.4335 -8.3785 -5.5325 -5.4918 -0.9872 -0.9675 3.8142 4.1757 k = 0.1250-0.3608 0.0438 ( 689 PWs) bands (ev): -10.5407 -10.3781 -2.5770 -2.5104 -0.2334 -0.1940 1.3162 2.5587 k = 0.1250-0.3608 0.1315 ( 687 PWs) bands (ev): -10.4942 -10.4270 -2.5577 -2.5301 -0.2221 -0.2057 1.6464 2.1569 k = 0.1250-0.0722 0.0438 ( 670 PWs) bands (ev): -12.7223 -12.5323 -1.2948 0.1231 1.9792 2.0069 2.6459 2.6657 k = 0.1250-0.0722 0.1315 ( 662 PWs) bands (ev): -12.6683 -12.5896 -0.9236 -0.3426 1.9873 1.9988 2.6517 2.6599 k = 0.3750 0.6495 0.0438 ( 689 PWs) bands (ev): -6.8797 -6.8156 -5.9626 -5.9364 -3.2652 -3.2043 5.2622 5.7391 k = 0.3750 0.6495 0.1315 ( 685 PWs) bands (ev): -6.8594 -6.8328 -5.9574 -5.9464 -3.2480 -3.2228 5.4344 5.6384 k = 0.3750-0.2165 0.0438 ( 688 PWs) bands (ev): -9.8314 -9.6780 -4.2605 -4.1686 0.3490 0.3798 2.1047 3.2413 k = 0.3750-0.2165 0.1315 ( 685 PWs) bands (ev): -9.7876 -9.7240 -4.2340 -4.1959 0.3580 0.3707 2.4115 2.8797 ! total energy = -45.88203725 Ry Harris-Foulkes estimate = -45.88203725 Ry estimated scf accuracy < 3.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -14.75624386 Ry hartree contribution = 15.12691366 Ry xc contribution = -14.42217793 Ry ewald contribution = -31.83052913 Ry - averaged Fock potential = 0.00000000 Ry + Fock energy = 0.00000000 Ry convergence has been achieved in 8 iterations Forces acting on atoms (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 entering subroutine stress ... VDW GRADIENT stress 0.00001745 0.00000000 0.00000000 0.00000000 0.00001745 0.00000000 0.00000000 0.00000000 0.00001804 VDW KERNEL stress -0.00006359 0.00000000 0.00000000 0.00000000 -0.00006359 0.00000000 0.00000000 0.00000000 -0.00054770 VDW ALL stress 0.00004614 0.00000000 0.00000000 0.00000000 0.00004614 0.00000000 0.00000000 0.00000000 0.00052967 total stress (Ry/bohr**3) (kbar) P= 28.81 0.00028164 0.00000000 0.00000000 41.43 0.00 0.00 0.00000000 0.00028164 0.00000000 0.00 41.43 0.00 0.00000000 0.00000000 0.00002434 0.00 0.00 3.58 Writing output data file graphite.save init_run : 0.43s CPU 0.47s WALL ( 2 calls) electrons : 13.26s CPU 14.38s WALL ( 8 calls) update_pot : 0.74s CPU 0.85s WALL ( 7 calls) forces : 0.37s CPU 0.37s WALL ( 8 calls) stress : 1.51s CPU 1.52s WALL ( 8 calls) Called by init_run: wfcinit : 0.17s CPU 0.17s WALL ( 2 calls) potinit : 0.12s CPU 0.13s WALL ( 2 calls) Called by electrons: c_bands : 8.02s CPU 8.18s WALL ( 61 calls) sum_band : 1.65s CPU 1.67s WALL ( 61 calls) v_of_rho : 3.35s CPU 3.37s WALL ( 69 calls) newd : 0.42s CPU 0.42s WALL ( 69 calls) mix_rho : 0.05s CPU 0.06s WALL ( 61 calls) vdW_energy : 1.29s CPU 1.30s WALL ( 69 calls) vdW_ffts : 0.90s CPU 0.92s WALL ( 154 calls) vdW_v : 0.36s CPU 0.36s WALL ( 69 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 1680 calls) cegterg : 7.76s CPU 7.81s WALL ( 732 calls) Called by *egterg: h_psi : 6.26s CPU 6.31s WALL ( 2526 calls) s_psi : 0.24s CPU 0.25s WALL ( 2526 calls) g_psi : 0.04s CPU 0.04s WALL ( 1770 calls) cdiaghg : 0.53s CPU 0.51s WALL ( 2418 calls) Called by h_psi: add_vuspsi : 0.27s CPU 0.26s WALL ( 2526 calls) General routines calbec : 0.55s CPU 0.54s WALL ( 3450 calls) fft : 1.40s CPU 1.43s WALL ( 4946 calls) ffts : 0.03s CPU 0.03s WALL ( 130 calls) fftw : 6.06s CPU 6.10s WALL ( 40050 calls) interpolate : 0.07s CPU 0.08s WALL ( 130 calls) davcio : 0.01s CPU 0.13s WALL ( 2412 calls) Parallel routines fft_scatter : 1.60s CPU 1.65s WALL ( 45126 calls) EXX routines PWSCF : 17.03s CPU 20.97s WALL This run was terminated on: 16: 4:36 2Feb2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=