Program PWSCF v.4.3a starts on 2Feb2011 at 15:58:26 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 Real space --------------------------------------------------------------------------------- Starting wfc are 16 atomic wfcs total cpu time spent up to now is 0.49 secs per-process dynamical memory: 25.6 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.74 secs total energy = -45.81465557 Ry Harris-Foulkes estimate = -46.06058025 Ry estimated scf accuracy < 0.43927225 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 0.98 secs total energy = -45.88011201 Ry Harris-Foulkes estimate = -45.87885161 Ry estimated scf accuracy < 0.00557033 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 1.20 secs total energy = -45.88094023 Ry Harris-Foulkes estimate = -45.88073512 Ry estimated scf accuracy < 0.00041540 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 1.42 secs total energy = -45.88099092 Ry Harris-Foulkes estimate = -45.88098783 Ry estimated scf accuracy < 0.00000300 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 1.69 secs total energy = -45.88099389 Ry Harris-Foulkes estimate = -45.88099383 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 1.96 secs total energy = -45.88099390 Ry Harris-Foulkes estimate = -45.88099393 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-10, avg # of iterations = 2.6 total cpu time spent up to now is 2.19 secs End of self-consistent calculation k = 0.1250 0.2165 0.0458 ( 646 PWs) bands (ev): -11.5262 -11.2690 -0.0600 0.6953 0.7346 1.6559 1.7758 1.8032 k = 0.1250 0.2165 0.1375 ( 654 PWs) bands (ev): -11.4539 -11.3474 0.3855 0.7067 0.7240 1.0880 1.7832 1.7945 k = 0.1250 0.5052 0.0458 ( 662 PWs) bands (ev): -8.0011 -7.8096 -5.0818 -4.9385 -0.5091 -0.4371 3.9426 5.0423 k = 0.1250 0.5052 0.1375 ( 662 PWs) bands (ev): -7.9464 -7.8672 -5.0411 -4.9817 -0.4884 -0.4585 4.2592 4.7176 k = 0.1250-0.3608 0.0458 ( 661 PWs) bands (ev): -10.0762 -9.8436 -2.0908 -1.9919 0.2606 0.3205 1.6678 3.2325 k = 0.1250-0.3608 0.1375 ( 657 PWs) bands (ev): -10.0104 -9.9142 -2.0622 -2.0213 0.2777 0.3025 2.0794 2.7207 k = 0.1250-0.0722 0.0458 ( 639 PWs) bands (ev): -12.2632 -11.9935 -0.9540 0.8225 2.4767 2.5195 3.1453 3.1764 k = 0.1250-0.0722 0.1375 ( 635 PWs) bands (ev): -12.1874 -12.0758 -0.4940 0.2317 2.4892 2.5069 3.1544 3.1673 k = 0.3750 0.6495 0.0458 ( 647 PWs) bands (ev): -6.3959 -6.3024 -5.4646 -5.4275 -2.7777 -2.6878 5.6598 6.2661 k = 0.3750 0.6495 0.1375 ( 662 PWs) bands (ev): -6.3654 -6.3263 -5.4590 -5.4433 -2.7528 -2.7155 5.8915 6.1556 k = 0.3750-0.2165 0.0458 ( 658 PWs) bands (ev): -9.3649 -9.1448 -3.7802 -3.6453 0.8446 0.8926 2.4635 3.8970 k = 0.3750-0.2165 0.1375 ( 656 PWs) bands (ev): -9.3026 -9.2114 -3.7416 -3.6858 0.8586 0.8785 2.8477 3.4373 ! total energy = -45.88099388 Ry Harris-Foulkes estimate = -45.88099392 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.17916966 Ry hartree contribution = 13.63716917 Ry xc contribution = -14.42985943 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 0.00001726 0.00000000 0.00000000 0.00000001 0.00001726 0.00000000 0.00000000 0.00000000 0.00001732 VDW KERNEL stress -0.00006656 0.00000000 0.00000000 0.00000000 -0.00006656 0.00000000 0.00000000 0.00000000 -0.00054458 VDW ALL stress 0.00004930 -0.00000001 0.00000000 -0.00000001 0.00004929 0.00000000 0.00000000 0.00000000 0.00052725 total stress (Ry/bohr**3) (kbar) P= 35.09 0.00028511 0.00000000 0.00000000 41.94 0.00 0.00 0.00000000 0.00028511 0.00000000 0.00 41.94 0.00 0.00000000 0.00000000 0.00014533 0.00 0.00 21.38 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -45.8809938796 Ry new trust radius = 0.0108481490 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 236.85902 a.u.^3 ( 35.09888 Ang^3 ) CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.735752877 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.367876438 C 0.500000000 0.288675135 1.367876438 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.1250000 0.2165064 0.0456913), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1370738), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0456913), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1370738), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0456913), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1370738), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0456913), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1370738), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0456913), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1370738), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0456913), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1370738), wk = 0.1250000 extrapolated charge 16.05470, renormalised to 16.00000 total cpu time spent up to now is 2.99 secs per-process dynamical memory: 25.9 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 3.23 secs total energy = -45.88099635 Ry Harris-Foulkes estimate = -45.85072868 Ry estimated scf accuracy < 0.00004816 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 3.2 total cpu time spent up to now is 3.49 secs total energy = -45.88112521 Ry Harris-Foulkes estimate = -45.88115068 Ry estimated scf accuracy < 0.00007134 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 1.9 total cpu time spent up to now is 3.70 secs total energy = -45.88111599 Ry Harris-Foulkes estimate = -45.88112781 Ry estimated scf accuracy < 0.00002011 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3.95 secs total energy = -45.88111973 Ry Harris-Foulkes estimate = -45.88112054 Ry estimated scf accuracy < 0.00000079 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.4 total cpu time spent up to now is 4.18 secs End of self-consistent calculation k = 0.1250 0.2165 0.0457 ( 646 PWs) bands (ev): -11.5620 -11.3115 -0.0864 0.6565 0.6945 1.6007 1.7367 1.7632 k = 0.1250 0.2165 0.1371 ( 654 PWs) bands (ev): -11.4915 -11.3878 0.3520 0.6674 0.6842 1.0428 1.7438 1.7548 k = 0.1250 0.5052 0.0457 ( 662 PWs) bands (ev): -8.0377 -7.8514 -5.1191 -4.9798 -0.5475 -0.4777 3.9136 4.9943 k = 0.1250 0.5052 0.1371 ( 662 PWs) bands (ev): -7.9845 -7.9074 -5.0795 -5.0218 -0.5274 -0.4985 4.2245 4.6748 k = 0.1250-0.3608 0.0457 ( 661 PWs) bands (ev): -10.1123 -9.8858 -2.1288 -2.0328 0.2220 0.2800 1.6408 3.1787 k = 0.1250-0.3608 0.1371 ( 657 PWs) bands (ev): -10.0482 -9.9545 -2.1010 -2.0612 0.2386 0.2627 2.0457 2.6762 k = 0.1250-0.0722 0.0457 ( 639 PWs) bands (ev): -12.2988 -12.0361 -0.9801 0.7666 2.4378 2.4792 3.1062 3.1363 k = 0.1250-0.0722 0.1371 ( 635 PWs) bands (ev): -12.2249 -12.1162 -0.5274 0.1862 2.4499 2.4670 3.1150 3.1275 k = 0.3750 0.6495 0.0457 ( 647 PWs) bands (ev): -6.4336 -6.3427 -5.5037 -5.4675 -2.8158 -2.7284 5.6294 6.2250 k = 0.3750 0.6495 0.1371 ( 662 PWs) bands (ev): -6.4040 -6.3661 -5.4981 -5.4828 -2.7915 -2.7553 5.8560 6.1149 k = 0.3750-0.2165 0.0457 ( 658 PWs) bands (ev): -9.4012 -9.1869 -3.8177 -3.6866 0.8058 0.8523 2.4360 3.8449 k = 0.3750-0.2165 0.1371 ( 656 PWs) bands (ev): -9.3404 -9.2517 -3.7801 -3.7259 0.8194 0.8386 2.8137 3.3933 ! total energy = -45.88111989 Ry Harris-Foulkes estimate = -45.88111990 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.44595725 Ry hartree contribution = 13.74715338 Ry xc contribution = -14.42920528 Ry ewald contribution = -33.75311074 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 0.00001727 0.00000000 0.00000000 0.00000001 0.00001728 0.00000000 0.00000000 0.00000000 0.00001746 VDW KERNEL stress -0.00006633 0.00000000 0.00000000 0.00000000 -0.00006633 0.00000000 0.00000000 0.00000000 -0.00054491 VDW ALL stress 0.00004906 -0.00000001 0.00000000 -0.00000001 0.00004905 0.00000000 0.00000000 0.00000000 0.00052745 total stress (Ry/bohr**3) (kbar) P= 34.52 0.00028517 0.00000000 0.00000000 41.95 0.00 0.00 0.00000000 0.00028517 0.00000000 0.00 41.95 0.00 0.00000000 0.00000000 0.00013366 0.00 0.00 19.66 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -45.8809938796 Ry enthalpy new = -45.8811198949 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0162165926 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 238.07366 a.u.^3 ( 35.27888 Ang^3 ) CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.749782192 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.374891096 C 0.500000000 0.288675135 1.374891096 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.1250000 0.2165064 0.0454581), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1363744), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0454581), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1363744), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0454581), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1363744), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0454581), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1363744), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0454581), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1363744), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0454581), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1363744), wk = 0.1250000 extrapolated charge 16.08163, renormalised to 16.00000 total cpu time spent up to now is 4.90 secs per-process dynamical memory: 25.9 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.4 total cpu time spent up to now is 5.15 secs total energy = -45.88101232 Ry Harris-Foulkes estimate = -45.83421713 Ry estimated scf accuracy < 0.00010979 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-07, avg # of iterations = 3.2 total cpu time spent up to now is 5.41 secs total energy = -45.88130394 Ry Harris-Foulkes estimate = -45.88136304 Ry estimated scf accuracy < 0.00016272 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-07, avg # of iterations = 1.9 total cpu time spent up to now is 5.63 secs total energy = -45.88128170 Ry Harris-Foulkes estimate = -45.88130997 Ry estimated scf accuracy < 0.00004579 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-07, avg # of iterations = 2.0 total cpu time spent up to now is 5.89 secs total energy = -45.88129048 Ry Harris-Foulkes estimate = -45.88129200 Ry estimated scf accuracy < 0.00000168 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.4 total cpu time spent up to now is 6.14 secs total energy = -45.88129082 Ry Harris-Foulkes estimate = -45.88129084 Ry estimated scf accuracy < 3.6E-09 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 3.4 total cpu time spent up to now is 6.41 secs total energy = -45.88129083 Ry Harris-Foulkes estimate = -45.88129083 Ry estimated scf accuracy < 3.0E-09 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 1.8 total cpu time spent up to now is 6.60 secs End of self-consistent calculation k = 0.1250 0.2165 0.0455 ( 646 PWs) bands (ev): -11.6151 -11.3743 -0.1256 0.5989 0.6352 1.5190 1.6787 1.7040 k = 0.1250 0.2165 0.1364 ( 654 PWs) bands (ev): -11.5472 -11.4476 0.3022 0.6094 0.6254 0.9759 1.6855 1.6960 k = 0.1250 0.5052 0.0455 ( 662 PWs) bands (ev): -8.0920 -7.9132 -5.1744 -5.0409 -0.6043 -0.5377 3.8705 4.9233 k = 0.1250 0.5052 0.1364 ( 662 PWs) bands (ev): -8.0409 -7.9670 -5.1364 -5.0811 -0.5851 -0.5575 4.1731 4.6116 k = 0.1250-0.3608 0.0455 ( 661 PWs) bands (ev): -10.1658 -9.9483 -2.1850 -2.0932 0.1648 0.2202 1.6006 3.0994 k = 0.1250-0.3608 0.1364 ( 657 PWs) bands (ev): -10.1042 -10.0142 -2.1584 -2.1204 0.1807 0.2037 1.9957 2.6102 k = 0.1250-0.0722 0.0455 ( 639 PWs) bands (ev): -12.3517 -12.0991 -1.0191 0.6841 2.3802 2.4196 3.0483 3.0769 k = 0.1250-0.0722 0.1364 ( 635 PWs) bands (ev): -12.2806 -12.1760 -0.5772 0.1190 2.3917 2.4081 3.0567 3.0686 k = 0.3750 0.6495 0.0455 ( 647 PWs) bands (ev): -6.4895 -6.4024 -5.5616 -5.5268 -2.8722 -2.7886 5.5840 6.1641 k = 0.3750 0.6495 0.1364 ( 662 PWs) bands (ev): -6.4612 -6.4249 -5.5559 -5.5412 -2.8490 -2.8143 5.8031 6.0548 k = 0.3750-0.2165 0.0455 ( 658 PWs) bands (ev): -9.4550 -9.2492 -3.8731 -3.7476 0.7484 0.7926 2.3950 3.7677 k = 0.3750-0.2165 0.1364 ( 656 PWs) bands (ev): -9.3966 -9.3114 -3.8371 -3.7852 0.7613 0.7796 2.7633 3.3280 ! total energy = -45.88129083 Ry Harris-Foulkes estimate = -45.88129083 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -11.84657955 Ry hartree contribution = 13.91259698 Ry xc contribution = -14.42822804 Ry ewald contribution = -33.51908022 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 0.00001729 0.00000000 0.00000000 0.00000001 0.00001730 0.00000000 0.00000000 0.00000000 0.00001767 VDW KERNEL stress -0.00006599 0.00000000 0.00000000 0.00000000 -0.00006599 0.00000000 0.00000000 0.00000000 -0.00054537 VDW ALL stress 0.00004871 -0.00000001 0.00000000 -0.00000001 0.00004869 0.00000000 0.00000000 0.00000000 0.00052770 total stress (Ry/bohr**3) (kbar) P= 33.63 0.00028498 0.00000000 0.00000000 41.92 0.00 0.00 0.00000000 0.00028498 0.00000000 0.00 41.92 0.00 0.00000000 0.00000000 0.00011581 0.00 0.00 17.04 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -45.8811198949 Ry enthalpy new = -45.8812908343 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0242007840 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 239.89563 a.u.^3 ( 35.54886 Ang^3 ) CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.770826165 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.385413082 C 0.500000000 0.288675135 1.385413082 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.1250000 0.2165064 0.0451129), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1353387), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0451129), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1353387), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0451129), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1353387), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0451129), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1353387), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0451129), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1353387), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0451129), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1353387), wk = 0.1250000 extrapolated charge 16.12152, renormalised to 16.00000 total cpu time spent up to now is 7.34 secs per-process dynamical memory: 25.9 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 7.60 secs total energy = -45.88087740 Ry Harris-Foulkes estimate = -45.80757480 Ry estimated scf accuracy < 0.00024979 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 3.2 total cpu time spent up to now is 7.87 secs total energy = -45.88153962 Ry Harris-Foulkes estimate = -45.88167639 Ry estimated scf accuracy < 0.00037219 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 2.0 total cpu time spent up to now is 8.08 secs total energy = -45.88148702 Ry Harris-Foulkes estimate = -45.88155360 Ry estimated scf accuracy < 0.00010458 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-07, avg # of iterations = 2.0 total cpu time spent up to now is 8.32 secs total energy = -45.88150737 Ry Harris-Foulkes estimate = -45.88151021 Ry estimated scf accuracy < 0.00000340 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.4 total cpu time spent up to now is 8.58 secs total energy = -45.88150814 Ry Harris-Foulkes estimate = -45.88150815 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 1.8 total cpu time spent up to now is 8.79 secs total energy = -45.88150813 Ry Harris-Foulkes estimate = -45.88150814 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 2.6 total cpu time spent up to now is 9.06 secs total energy = -45.88150814 Ry Harris-Foulkes estimate = -45.88150814 Ry estimated scf accuracy < 5.9E-09 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 1.0 total cpu time spent up to now is 9.26 secs total energy = -45.88150815 Ry Harris-Foulkes estimate = -45.88150814 Ry estimated scf accuracy < 4.1E-09 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-11, avg # of iterations = 2.5 total cpu time spent up to now is 9.49 secs End of self-consistent calculation k = 0.1250 0.2165 0.0451 ( 646 PWs) bands (ev): -11.6940 -11.4671 -0.1842 0.5137 0.5475 1.3988 1.5929 1.6164 k = 0.1250 0.2165 0.1353 ( 654 PWs) bands (ev): -11.6299 -11.5360 0.2285 0.5234 0.5383 0.8771 1.5993 1.6090 k = 0.1250 0.5052 0.0451 ( 662 PWs) bands (ev): -8.1727 -8.0046 -5.2565 -5.1312 -0.6886 -0.6265 3.8062 4.8184 k = 0.1250 0.5052 0.1353 ( 662 PWs) bands (ev): -8.1246 -8.0550 -5.2208 -5.1689 -0.6707 -0.6449 4.0967 4.5181 k = 0.1250-0.3608 0.0451 ( 661 PWs) bands (ev): -10.2454 -10.0406 -2.2684 -2.1825 0.0802 0.1318 1.5407 2.9825 k = 0.1250-0.3608 0.1353 ( 657 PWs) bands (ev): -10.1873 -10.1025 -2.2435 -2.2079 0.0950 0.1164 1.9214 2.5127 k = 0.1250-0.0722 0.0451 ( 639 PWs) bands (ev): -12.4303 -12.1921 -1.0771 0.5627 2.2949 2.3316 2.9626 2.9890 k = 0.1250-0.0722 0.1353 ( 635 PWs) bands (ev): -12.3631 -12.2645 -0.6509 0.0197 2.3056 2.3208 2.9704 2.9814 k = 0.3750 0.6495 0.0451 ( 647 PWs) bands (ev): -6.5724 -6.4906 -5.6472 -5.6144 -2.9558 -2.8776 5.5164 6.0736 k = 0.3750 0.6495 0.1353 ( 662 PWs) bands (ev): -6.5460 -6.5120 -5.6416 -5.6278 -2.9340 -2.9016 5.7247 5.9657 k = 0.3750-0.2165 0.0451 ( 658 PWs) bands (ev): -9.5349 -9.3412 -3.9554 -3.8378 0.6633 0.7043 2.3339 3.6541 k = 0.3750-0.2165 0.1353 ( 656 PWs) bands (ev): -9.4798 -9.3996 -3.9216 -3.8730 0.6753 0.6923 2.6885 3.2317 ! total energy = -45.88150814 Ry Harris-Foulkes estimate = -45.88150815 Ry estimated scf accuracy < 3.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -12.44861032 Ry hartree contribution = 14.16195060 Ry xc contribution = -14.42680480 Ry ewald contribution = -33.16804363 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 0.00001731 0.00000000 0.00000000 0.00000001 0.00001732 0.00000000 0.00000000 0.00000000 0.00001799 VDW KERNEL stress -0.00006549 0.00000000 0.00000000 0.00000000 -0.00006549 0.00000000 0.00000000 0.00000000 -0.00054596 VDW ALL stress 0.00004818 -0.00000001 0.00000000 -0.00000001 0.00004817 0.00000000 0.00000000 0.00000000 0.00052797 total stress (Ry/bohr**3) (kbar) P= 32.30 0.00028448 0.00000000 0.00000000 41.85 0.00 0.00 0.00000000 0.00028448 0.00000000 0.00 41.85 0.00 0.00000000 0.00000000 0.00008966 0.00 0.00 13.19 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -45.8812908343 Ry enthalpy new = -45.8815081417 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0360254745 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 242.62858 a.u.^3 ( 35.95385 Ang^3 ) CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.802392124 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.401196062 C 0.500000000 0.288675135 1.401196062 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.1250000 0.2165064 0.0446047), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1338142), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0446047), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1338142), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0446047), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1338142), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0446047), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1338142), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0446047), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1338142), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0446047), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1338142), wk = 0.1250000 extrapolated charge 16.18022, renormalised to 16.00000 total cpu time spent up to now is 10.20 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 = 3.1 total cpu time spent up to now is 10.48 secs total energy = -45.88031000 Ry Harris-Foulkes estimate = -45.76345235 Ry estimated scf accuracy < 0.00057085 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 3.2 total cpu time spent up to now is 10.75 secs total energy = -45.88182592 Ry Harris-Foulkes estimate = -45.88214429 Ry estimated scf accuracy < 0.00085910 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 2.0 total cpu time spent up to now is 10.96 secs total energy = -45.88170189 Ry Harris-Foulkes estimate = -45.88185869 Ry estimated scf accuracy < 0.00024133 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 2.0 total cpu time spent up to now is 11.20 secs total energy = -45.88174946 Ry Harris-Foulkes estimate = -45.88175458 Ry estimated scf accuracy < 0.00000684 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 2.5 total cpu time spent up to now is 11.45 secs total energy = -45.88175089 Ry Harris-Foulkes estimate = -45.88175096 Ry estimated scf accuracy < 0.00000005 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 2.2 total cpu time spent up to now is 11.67 secs total energy = -45.88175085 Ry Harris-Foulkes estimate = -45.88175090 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 = 2.9 total cpu time spent up to now is 11.93 secs total energy = -45.88175087 Ry Harris-Foulkes estimate = -45.88175086 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 1.0 total cpu time spent up to now is 12.13 secs total energy = -45.88175087 Ry Harris-Foulkes estimate = -45.88175087 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-11, avg # of iterations = 2.5 total cpu time spent up to now is 12.35 secs End of self-consistent calculation k = 0.1250 0.2165 0.0446 ( 646 PWs) bands (ev): -11.8110 -11.6035 -0.2713 0.3877 0.4181 1.2234 1.4661 1.4872 k = 0.1250 0.2165 0.1338 ( 654 PWs) bands (ev): -11.7523 -11.6663 0.1194 0.3964 0.4098 0.7323 1.4719 1.4806 k = 0.1250 0.5052 0.0446 ( 662 PWs) bands (ev): -8.2922 -8.1390 -5.3780 -5.2641 -0.8132 -0.7572 3.7106 4.6645 k = 0.1250 0.5052 0.1338 ( 662 PWs) bands (ev): -8.2483 -8.1849 -5.3454 -5.2983 -0.7970 -0.7738 3.9839 4.3806 k = 0.1250-0.3608 0.0446 ( 661 PWs) bands (ev): -10.3633 -10.1763 -2.3918 -2.3140 -0.0450 0.0015 1.4516 2.8117 k = 0.1250-0.3608 0.1338 ( 657 PWs) bands (ev): -10.3101 -10.2327 -2.3692 -2.3370 -0.0316 -0.0124 1.8116 2.3698 k = 0.1250-0.0722 0.0446 ( 639 PWs) bands (ev): -12.5468 -12.3289 -1.1636 0.3854 2.1689 2.2017 2.8360 2.8595 k = 0.1250-0.0722 0.1338 ( 635 PWs) bands (ev): -12.4852 -12.3950 -0.7599 -0.1258 2.1784 2.1920 2.8429 2.8527 k = 0.3750 0.6495 0.0446 ( 647 PWs) bands (ev): -6.6951 -6.6208 -5.7736 -5.7435 -3.0795 -3.0086 5.4155 5.9400 k = 0.3750 0.6495 0.1338 ( 662 PWs) bands (ev): -6.6714 -6.6404 -5.7681 -5.7555 -3.0597 -3.0303 5.6087 5.8345 k = 0.3750-0.2165 0.0446 ( 658 PWs) bands (ev): -9.6533 -9.4765 -4.0773 -3.9705 0.5376 0.5742 2.2429 3.4879 k = 0.3750-0.2165 0.1338 ( 656 PWs) bands (ev): -9.6029 -9.5297 -4.0465 -4.0024 0.5483 0.5635 2.5778 3.0903 ! total energy = -45.88175088 Ry Harris-Foulkes estimate = -45.88175088 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -13.35432891 Ry hartree contribution = 14.53892632 Ry xc contribution = -14.42484046 Ry ewald contribution = -32.64150783 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 0.00001734 0.00000000 0.00000000 0.00000001 0.00001735 0.00000000 0.00000000 0.00000000 0.00001847 VDW KERNEL stress -0.00006475 0.00000000 0.00000000 0.00000000 -0.00006475 0.00000000 0.00000000 0.00000000 -0.00054665 VDW ALL stress 0.00004741 -0.00000001 0.00000000 -0.00000001 0.00004740 0.00000000 0.00000000 0.00000000 0.00052818 total stress (Ry/bohr**3) (kbar) P= 30.46 0.00028343 0.00000000 0.00000000 41.69 0.00 0.00 0.00000000 0.00028343 0.00000000 0.00 41.69 0.00 0.00000000 0.00000000 0.00005432 0.00 0.00 7.99 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -45.8815081417 Ry enthalpy new = -45.8817508846 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0534295289 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 246.72801 a.u.^3 ( 36.56132 Ang^3 ) CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.849741063 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.424870531 C 0.500000000 0.288675135 1.424870531 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.1250000 0.2165064 0.0438636), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1315909), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0438636), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1315909), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0438636), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1315909), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0438636), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1315909), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0438636), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1315909), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0438636), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1315909), wk = 0.1250000 extrapolated charge 16.26584, renormalised to 16.00000 total cpu time spent up to now is 13.08 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 = 3.2 total cpu time spent up to now is 13.38 secs total energy = -45.87864336 Ry Harris-Foulkes estimate = -45.68809977 Ry estimated scf accuracy < 0.00130865 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-06, avg # of iterations = 3.2 total cpu time spent up to now is 13.65 secs total energy = -45.88211925 Ry Harris-Foulkes estimate = -45.88286160 Ry estimated scf accuracy < 0.00198755 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-06, avg # of iterations = 2.0 total cpu time spent up to now is 13.86 secs total energy = -45.88182786 Ry Harris-Foulkes estimate = -45.88219530 Ry estimated scf accuracy < 0.00055826 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-06, avg # of iterations = 2.0 total cpu time spent up to now is 14.10 secs total energy = -45.88193801 Ry Harris-Foulkes estimate = -45.88194736 Ry estimated scf accuracy < 0.00001285 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-08, avg # of iterations = 2.6 total cpu time spent up to now is 14.35 secs total energy = -45.88194107 Ry Harris-Foulkes estimate = -45.88194116 Ry estimated scf accuracy < 0.00000011 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-10, avg # of iterations = 2.3 total cpu time spent up to now is 14.57 secs total energy = -45.88194104 Ry Harris-Foulkes estimate = -45.88194109 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-10, avg # of iterations = 2.5 total cpu time spent up to now is 14.82 secs total energy = -45.88194108 Ry Harris-Foulkes estimate = -45.88194106 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 2.3 total cpu time spent up to now is 15.04 secs total energy = -45.88194109 Ry Harris-Foulkes estimate = -45.88194109 Ry estimated scf accuracy < 4.1E-09 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-11, avg # of iterations = 2.8 total cpu time spent up to now is 15.31 secs total energy = -45.88194109 Ry Harris-Foulkes estimate = -45.88194109 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-12, avg # of iterations = 1.3 total cpu time spent up to now is 15.49 secs End of self-consistent calculation k = 0.1250 0.2165 0.0439 ( 646 PWs) bands (ev): -11.9827 -11.8012 -0.4004 0.2040 0.2299 0.9712 1.2814 1.2993 k = 0.1250 0.2165 0.1316 ( 654 PWs) bands (ev): -11.9311 -11.8560 -0.0402 0.2114 0.2227 0.5226 1.2863 1.2938 k = 0.1250 0.5052 0.0439 ( 662 PWs) bands (ev): -8.4672 -8.3340 -5.5557 -5.4570 -0.9951 -0.9472 3.5692 4.4416 k = 0.1250 0.5052 0.1316 ( 662 PWs) bands (ev): -8.4290 -8.3738 -5.5274 -5.4865 -0.9813 -0.9614 3.8187 4.1812 k = 0.1250-0.3608 0.0439 ( 661 PWs) bands (ev): -10.5363 -10.3730 -2.5720 -2.5050 -0.2276 -0.1879 1.3196 2.5659 k = 0.1250-0.3608 0.1316 ( 657 PWs) bands (ev): -10.4897 -10.4221 -2.5526 -2.5248 -0.2162 -0.1998 1.6508 2.1627 k = 0.1250-0.0722 0.0439 ( 639 PWs) bands (ev): -12.7179 -12.5271 -1.2915 0.1307 1.9850 2.0129 2.6513 2.6712 k = 0.1250-0.0722 0.1316 ( 635 PWs) bands (ev): -12.6637 -12.5847 -0.9194 -0.3364 1.9931 2.0047 2.6572 2.6655 k = 0.3750 0.6495 0.0439 ( 647 PWs) bands (ev): -6.8746 -6.8102 -5.9577 -5.9314 -3.2601 -3.1990 5.2664 5.7447 k = 0.3750 0.6495 0.1316 ( 662 PWs) bands (ev): -6.8542 -6.8275 -5.9526 -5.9416 -3.2430 -3.2176 5.4389 5.6436 k = 0.3750-0.2165 0.0439 ( 658 PWs) bands (ev): -9.8269 -9.6727 -4.2555 -4.1632 0.3541 0.3851 2.1083 3.2483 k = 0.3750-0.2165 0.1316 ( 656 PWs) bands (ev): -9.7828 -9.7189 -4.2288 -4.1907 0.3632 0.3760 2.4159 2.8854 ! total energy = -45.88194109 Ry Harris-Foulkes estimate = -45.88194109 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -14.71832564 Ry hartree contribution = 15.11024700 Ry xc contribution = -14.42212019 Ry ewald contribution = -31.85174225 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 0.00001737 0.00000000 0.00000000 0.00000001 0.00001738 0.00000000 0.00000000 0.00000000 0.00001920 VDW KERNEL stress -0.00006367 0.00000000 0.00000000 0.00000000 -0.00006366 0.00000000 0.00000000 0.00000000 -0.00054726 VDW ALL stress 0.00004630 -0.00000001 0.00000000 -0.00000001 0.00004628 0.00000000 0.00000000 0.00000000 0.00052805 total stress (Ry/bohr**3) (kbar) P= 27.75 0.00028091 0.00000000 0.00000000 41.32 0.00 0.00 0.00000000 0.00028091 0.00000000 0.00 41.32 0.00 0.00000000 0.00000000 0.00000407 0.00 0.00 0.60 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -45.8817508846 Ry enthalpy new = -45.8819410873 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0042575895 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 247.06020 a.u.^3 ( 36.61054 Ang^3 ) CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.853577863 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.426788931 C 0.500000000 0.288675135 1.426788931 Writing output data file graphite.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.1250000 0.2165064 0.0438047), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1314140), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0438047), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1314140), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0438047), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1314140), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0438047), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1314140), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0438047), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1314140), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0438047), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1314140), wk = 0.1250000 extrapolated charge 16.02151, renormalised to 16.00000 total cpu time spent up to now is 16.25 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 = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.41E-08, avg # of iterations = 1.0 total cpu time spent up to now is 16.61 secs total energy = -45.88192539 Ry Harris-Foulkes estimate = -45.86619890 Ry estimated scf accuracy < 0.00000877 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-08, avg # of iterations = 3.2 total cpu time spent up to now is 16.87 secs total energy = -45.88194840 Ry Harris-Foulkes estimate = -45.88195273 Ry estimated scf accuracy < 0.00001274 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 17.08 secs total energy = -45.88194724 Ry Harris-Foulkes estimate = -45.88194889 Ry estimated scf accuracy < 0.00000348 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 17.32 secs total energy = -45.88194783 Ry Harris-Foulkes estimate = -45.88194802 Ry estimated scf accuracy < 0.00000012 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-10, avg # of iterations = 2.5 total cpu time spent up to now is 17.56 secs total energy = -45.88194784 Ry Harris-Foulkes estimate = -45.88194786 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-12, avg # of iterations = 2.2 total cpu time spent up to now is 17.79 secs End of self-consistent calculation k = 0.1250 0.2165 0.0438 ( 646 PWs) bands (ev): -11.9966 -11.8171 -0.4108 0.1892 0.2147 0.9512 1.2665 1.2842 k = 0.1250 0.2165 0.1314 ( 654 PWs) bands (ev): -11.9455 -11.8712 -0.0530 0.1965 0.2077 0.5059 1.2714 1.2787 k = 0.1250 0.5052 0.0438 ( 662 PWs) bands (ev): -8.4814 -8.3496 -5.5700 -5.4725 -1.0097 -0.9625 3.5578 4.4238 k = 0.1250 0.5052 0.1314 ( 662 PWs) bands (ev): -8.4435 -8.3890 -5.5420 -5.5016 -0.9961 -0.9765 3.8054 4.1652 k = 0.1250-0.3608 0.0438 ( 661 PWs) bands (ev): -10.5502 -10.3888 -2.5865 -2.5204 -0.2423 -0.2032 1.3090 2.5464 k = 0.1250-0.3608 0.1314 ( 657 PWs) bands (ev): -10.5041 -10.4373 -2.5673 -2.5399 -0.2311 -0.2148 1.6379 2.1462 k = 0.1250-0.0722 0.0438 ( 639 PWs) bands (ev): -12.7317 -12.5430 -1.3019 0.1105 1.9702 1.9978 2.6364 2.6560 k = 0.1250-0.0722 0.1314 ( 635 PWs) bands (ev): -12.6780 -12.5999 -0.9322 -0.3532 1.9782 1.9896 2.6423 2.6504 k = 0.3750 0.6495 0.0438 ( 647 PWs) bands (ev): -6.8890 -6.8254 -5.9725 -5.9465 -3.2747 -3.2143 5.2543 5.7290 k = 0.3750 0.6495 0.1314 ( 662 PWs) bands (ev): -6.8690 -6.8425 -5.9674 -5.9565 -3.2578 -3.2327 5.4253 5.6284 k = 0.3750-0.2165 0.0438 ( 658 PWs) bands (ev): -9.8409 -9.6884 -4.2699 -4.1786 0.3394 0.3699 2.0975 3.2293 k = 0.3750-0.2165 0.1314 ( 656 PWs) bands (ev): -9.7973 -9.7341 -4.2435 -4.2058 0.3483 0.3609 2.4029 2.8691 ! total energy = -45.88194785 Ry Harris-Foulkes estimate = -45.88194784 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -14.82920128 Ry hartree contribution = 15.15693171 Ry xc contribution = -14.42193085 Ry ewald contribution = -31.78774743 Ry - averaged Fock potential = 0.00000000 Ry + Fock energy = 0.00000000 Ry convergence has been achieved in 6 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 0.00001738 0.00000000 0.00000000 0.00000001 0.00001738 0.00000000 0.00000000 0.00000000 0.00001926 VDW KERNEL stress -0.00006358 0.00000000 0.00000000 0.00000000 -0.00006358 0.00000000 0.00000000 0.00000000 -0.00054729 VDW ALL stress 0.00004621 -0.00000001 0.00000000 -0.00000001 0.00004619 0.00000000 0.00000000 0.00000000 0.00052802 total stress (Ry/bohr**3) (kbar) P= 27.57 0.00028070 0.00000000 0.00000000 41.29 0.00 0.00 0.00000000 0.00028070 0.00000000 0.00 41.29 0.00 0.00000000 0.00000000 0.00000088 0.00 0.00 0.13 Begin final coordinates new unit-cell volume = 247.06020 a.u.^3 ( 36.61054 Ang^3 ) CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.853577863 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.426788931 C 0.500000000 0.288675135 1.426788931 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 2502 285 1367 max 67 16 47 2505 288 1383 265 61 187 10017 1143 5489 bravais-lattice index = 4 lattice parameter (a_0) = 4.6412 a.u. unit-cell volume = 247.0602 (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 2.853578 ) 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 0.350437 ) 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 1.4267889 ) 4 C tau( 4) = ( 0.5000000 0.2886751 1.4267889 ) number of k points= 12 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.2165064 0.0438047), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1314140), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0438047), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1314140), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0438047), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1314140), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0438047), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1314140), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0438047), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1314140), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0438047), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1314140), wk = 0.1250000 G cutoff = 98.2127 ( 10017 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 ( 185, 8) NL pseudopotentials 0.09 Mb ( 185, 32) Each V/rho on FFT grid 0.09 Mb ( 6000) Each G-vector array 0.02 Mb ( 2505) G-vector shells 0.00 Mb ( 548) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 185, 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 18.73 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 = 5.9 total cpu time spent up to now is 19.12 secs total energy = -45.81450952 Ry Harris-Foulkes estimate = -46.06540011 Ry estimated scf accuracy < 0.44605658 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 19.35 secs total energy = -45.88120827 Ry Harris-Foulkes estimate = -45.88012080 Ry estimated scf accuracy < 0.00572581 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 2.1 total cpu time spent up to now is 19.57 secs total energy = -45.88211907 Ry Harris-Foulkes estimate = -45.88192235 Ry estimated scf accuracy < 0.00038570 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 19.79 secs total energy = -45.88216487 Ry Harris-Foulkes estimate = -45.88216093 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 20.05 secs total energy = -45.88216685 Ry Harris-Foulkes estimate = -45.88216689 Ry estimated scf accuracy < 0.00000012 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-10, avg # of iterations = 3.4 total cpu time spent up to now is 20.31 secs total energy = -45.88216688 Ry Harris-Foulkes estimate = -45.88216690 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-10, avg # of iterations = 2.5 total cpu time spent up to now is 20.54 secs total energy = -45.88216686 Ry Harris-Foulkes estimate = -45.88216689 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 2.0 total cpu time spent up to now is 20.76 secs End of self-consistent calculation k = 0.1250 0.2165 0.0438 ( 678 PWs) bands (ev): -11.9961 -11.8166 -0.4110 0.1896 0.2151 0.9509 1.2669 1.2845 k = 0.1250 0.2165 0.1314 ( 681 PWs) bands (ev): -11.9450 -11.8707 -0.0534 0.1969 0.2081 0.5057 1.2718 1.2791 k = 0.1250 0.5052 0.0438 ( 689 PWs) bands (ev): -8.4808 -8.3491 -5.5695 -5.4720 -1.0093 -0.9622 3.5575 4.4237 k = 0.1250 0.5052 0.1314 ( 693 PWs) bands (ev): -8.4430 -8.3884 -5.5416 -5.5012 -0.9957 -0.9761 3.8052 4.1651 k = 0.1250-0.3608 0.0438 ( 689 PWs) bands (ev): -10.5497 -10.3883 -2.5861 -2.5199 -0.2419 -0.2028 1.3087 2.5461 k = 0.1250-0.3608 0.1314 ( 688 PWs) bands (ev): -10.5036 -10.4368 -2.5669 -2.5395 -0.2307 -0.2144 1.6376 2.1461 k = 0.1250-0.0722 0.0438 ( 670 PWs) bands (ev): -12.7312 -12.5424 -1.3021 0.1102 1.9706 1.9981 2.6369 2.6564 k = 0.1250-0.0722 0.1314 ( 662 PWs) bands (ev): -12.6776 -12.5994 -0.9323 -0.3536 1.9787 1.9900 2.6426 2.6507 k = 0.3750 0.6495 0.0438 ( 690 PWs) bands (ev): -6.8885 -6.8249 -5.9721 -5.9461 -3.2744 -3.2140 5.2539 5.7287 k = 0.3750 0.6495 0.1314 ( 685 PWs) bands (ev): -6.8684 -6.8420 -5.9669 -5.9560 -3.2573 -3.2323 5.4251 5.6282 k = 0.3750-0.2165 0.0438 ( 688 PWs) bands (ev): -9.8403 -9.6880 -4.2694 -4.1782 0.3398 0.3703 2.0971 3.2290 k = 0.3750-0.2165 0.1314 ( 685 PWs) bands (ev): -9.7967 -9.7337 -4.2431 -4.2053 0.3487 0.3613 2.4027 2.8689 ! total energy = -45.88216686 Ry Harris-Foulkes estimate = -45.88216686 Ry estimated scf accuracy < 3.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -14.82981884 Ry hartree contribution = 15.15738744 Ry xc contribution = -14.42198804 Ry ewald contribution = -31.78774742 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 0.00001737 0.00000000 0.00000000 0.00000001 0.00001738 0.00000000 0.00000000 0.00000000 0.00001925 VDW KERNEL stress -0.00006359 0.00000000 0.00000000 0.00000000 -0.00006358 0.00000000 0.00000000 0.00000000 -0.00054730 VDW ALL stress 0.00004621 -0.00000001 0.00000000 -0.00000001 0.00004620 0.00000000 0.00000000 0.00000000 0.00052805 total stress (Ry/bohr**3) (kbar) P= 29.15 0.00028469 0.00000000 0.00000000 41.88 0.00 0.00 0.00000000 0.00028469 0.00000000 0.00 41.88 0.00 0.00000000 0.00000000 0.00002500 0.00 0.00 3.68 Writing output data file graphite.save init_run : 0.43s CPU 0.47s WALL ( 2 calls) electrons : 13.83s CPU 14.89s WALL ( 8 calls) update_pot : 0.79s CPU 0.89s WALL ( 7 calls) forces : 0.31s CPU 0.31s WALL ( 8 calls) stress : 1.51s CPU 1.51s WALL ( 8 calls) Called by init_run: wfcinit : 0.16s CPU 0.17s WALL ( 2 calls) potinit : 0.14s CPU 0.14s WALL ( 2 calls) Called by electrons: c_bands : 8.09s CPU 8.25s WALL ( 62 calls) sum_band : 1.67s CPU 1.71s WALL ( 62 calls) v_of_rho : 3.86s CPU 3.88s WALL ( 70 calls) newd : 0.42s CPU 0.42s WALL ( 70 calls) mix_rho : 0.06s CPU 0.06s WALL ( 62 calls) vdW_energy : 1.31s CPU 1.31s WALL ( 70 calls) vdW_ffts : 0.93s CPU 0.94s WALL ( 156 calls) vdW_v : 0.83s CPU 0.84s WALL ( 70 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 1704 calls) cegterg : 7.81s CPU 7.88s WALL ( 744 calls) Called by *egterg: h_psi : 6.32s CPU 6.38s WALL ( 2567 calls) s_psi : 0.26s CPU 0.25s WALL ( 2567 calls) g_psi : 0.03s CPU 0.04s WALL ( 1799 calls) cdiaghg : 0.53s CPU 0.52s WALL ( 2459 calls) Called by h_psi: add_vuspsi : 0.24s CPU 0.26s WALL ( 2567 calls) General routines calbec : 0.57s CPU 0.55s WALL ( 3503 calls) fft : 1.25s CPU 1.27s WALL ( 4280 calls) ffts : 0.04s CPU 0.03s WALL ( 132 calls) fftw : 6.15s CPU 6.20s WALL ( 40716 calls) interpolate : 0.09s CPU 0.08s WALL ( 132 calls) davcio : 0.02s CPU 0.13s WALL ( 2448 calls) Parallel routines fft_scatter : 1.57s CPU 1.61s WALL ( 45128 calls) EXX routines PWSCF : 17.61s CPU 21.33s WALL This run was terminated on: 15:58:48 2Feb2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=