Program PWSCF v.4.0cvs starts ... Today is 6Nov2007 at 13: 5:25 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx = 4 npk = 40000 lmax = 3 ndmx = 3500 gamma-point specific algorithms are used bravais-lattice index = 1 lattice parameter (a_0) = 8.0000 a.u. unit-cell volume = 512.0000 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 11 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW TPSS TPSS (1476) celldm(1)= 8.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file Hmeta.tm.UPF Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1263 points, 0 beta functions with: PseudoPot. # 2 for C read from file C.meta.tm.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1983 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential H 1.00 1.00783 H ( 1.00) C 4.00 12.00000 C ( 1.00) No symmetry! Cartesian axes site n. atom positions (a_0 units) 1 H tau( 1) = ( -0.3396188 -0.3072775 0.2952175 ) 2 H tau( 2) = ( -0.3641150 0.3114112 0.1191170 ) 3 H tau( 3) = ( 0.2545363 -0.3380175 -0.1311087 ) 4 H tau( 4) = ( 0.3886387 -0.2037337 0.2366638 ) 5 H tau( 5) = ( 0.3060188 0.3298075 0.0415838 ) 6 H tau( 6) = ( 0.1176044 0.2002337 -0.3229712 ) 7 C tau( 7) = ( -0.1518812 -0.1636275 0.1645763 ) 8 C tau( 8) = ( -0.1701575 0.1457675 0.1031486 ) 9 C tau( 9) = ( 0.1935900 -0.1791975 0.0638284 ) 10 C tau( 10) = ( 0.1368550 0.1713513 -0.0621193 ) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 194.5367 ( 5682 G-vectors) FFT grid: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 683, 11) NL pseudopotentials 0.04 Mb ( 683, 4) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.04 Mb ( 5682) G-vector shells 0.00 Mb ( 164) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 683, 44) Each subspace H/S matrix 0.01 Mb ( 44, 44) Each matrix 0.00 Mb ( 4, 11) Arrays for rho mixing 3.30 Mb ( 27000, 8) Initial potential from superposition of free atoms starting charge 21.99977, renormalised to 22.00000 Starting wfc are 22 atomic wfcs total cpu time spent up to now is 1.09 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 1.61 secs total energy = -51.78293803 Ry Harris-Foulkes estimate = -51.88409720 Ry estimated scf accuracy < 3.10433795 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 2.06 secs total energy = -51.91380629 Ry Harris-Foulkes estimate = -51.93181256 Ry estimated scf accuracy < 0.30910947 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2.56 secs total energy = -51.93795623 Ry Harris-Foulkes estimate = -51.95731624 Ry estimated scf accuracy < 0.04660631 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 2.0 total cpu time spent up to now is 3.08 secs total energy = -51.94603153 Ry Harris-Foulkes estimate = -51.95148439 Ry estimated scf accuracy < 0.01123145 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-05, avg # of iterations = 2.0 total cpu time spent up to now is 3.59 secs total energy = -51.94827563 Ry Harris-Foulkes estimate = -51.94961467 Ry estimated scf accuracy < 0.00256605 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 2.0 total cpu time spent up to now is 4.11 secs total energy = -51.94882279 Ry Harris-Foulkes estimate = -51.94911273 Ry estimated scf accuracy < 0.00058546 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 2.0 total cpu time spent up to now is 4.62 secs total energy = -51.94894413 Ry Harris-Foulkes estimate = -51.94900452 Ry estimated scf accuracy < 0.00011429 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 5.14 secs total energy = -51.94896799 Ry Harris-Foulkes estimate = -51.94898213 Ry estimated scf accuracy < 0.00002699 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 5.65 secs total energy = -51.94897369 Ry Harris-Foulkes estimate = -51.94897690 Ry estimated scf accuracy < 0.00000626 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6.18 secs total energy = -51.94897479 Ry Harris-Foulkes estimate = -51.94897581 Ry estimated scf accuracy < 0.00000209 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-09, avg # of iterations = 4.0 total cpu time spent up to now is 6.73 secs total energy = -51.94897499 Ry Harris-Foulkes estimate = -51.94897569 Ry estimated scf accuracy < 0.00000143 Ry iteration # 12 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-09, avg # of iterations = 3.0 total cpu time spent up to now is 7.26 secs total energy = -51.94897507 Ry Harris-Foulkes estimate = -51.94897564 Ry estimated scf accuracy < 0.00000142 Ry iteration # 13 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-09, avg # of iterations = 3.0 total cpu time spent up to now is 7.77 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 683 PWs) bands (ev): -16.0456 -10.0091 -9.5479 -7.9891 -4.9924 -4.1293 -3.5507 -2.6540 -1.4023 -1.1575 0.4485 ! total energy = -51.94897513 Ry Harris-Foulkes estimate = -51.94897556 Ry estimated scf accuracy < 0.00000091 Ry The total energy is the sum of the following terms: one-electron contribution = -33.02858863 Ry hartree contribution = 24.10165489 Ry xc contribution = -18.36731186 Ry ewald contribution = -24.65472953 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.09750695 0.00957382 -0.03179502 atom 2 type 1 force = 0.00967964 -0.00779991 0.00123553 atom 3 type 1 force = -0.01774420 0.01459973 -0.01888639 atom 4 type 1 force = -0.06654069 0.02242019 0.00416294 atom 5 type 1 force = -0.00018584 0.00777492 0.00202085 atom 6 type 1 force = -0.00360972 -0.01357634 -0.01501837 atom 7 type 2 force = -0.04061893 -0.08615467 0.11659774 atom 8 type 2 force = -0.01244346 0.09559235 0.01168054 atom 9 type 2 force = 0.02550082 -0.02967297 -0.05882645 atom 10 type 2 force = 0.00845543 -0.01275711 -0.01117137 Total force = 0.233523 Total SCF correction = 0.001065 entering subroutine stress ... Message from routine stress: Meta-GGA and stress not implemented Writing output data file pwscf.save PWSCF : 7.91s CPU time, 8.24s wall time init_run : 0.91s CPU electrons : 6.68s CPU forces : 0.08s CPU stress : 0.00s CPU electrons : 6.68s CPU c_bands : 2.68s CPU ( 13 calls, 0.206 s avg) sum_band : 0.65s CPU ( 13 calls, 0.050 s avg) v_of_rho : 3.34s CPU ( 14 calls, 0.239 s avg) v_h : 0.04s CPU ( 14 calls, 0.003 s avg) mix_rho : 0.06s CPU ( 13 calls, 0.004 s avg) c_bands : 2.68s CPU ( 13 calls, 0.206 s avg) init_us_2 : 0.01s CPU ( 27 calls, 0.000 s avg) cegterg : 2.68s CPU ( 13 calls, 0.206 s avg) sum_band : 0.65s CPU ( 13 calls, 0.050 s avg) cegterg : 2.68s CPU ( 13 calls, 0.206 s avg) h_psi : 2.64s CPU ( 44 calls, 0.060 s avg) g_psi : 0.01s CPU ( 30 calls, 0.000 s avg) diaghg : 0.03s CPU ( 43 calls, 0.001 s avg) update : 0.03s CPU ( 30 calls, 0.001 s avg) last : 0.02s CPU ( 13 calls, 0.001 s avg) h_psi : 2.64s CPU ( 44 calls, 0.060 s avg) init : 0.00s CPU ( 44 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 44 calls, 0.000 s avg) h_psi_meta : 1.97s CPU ( 44 calls, 0.045 s avg) General routines cft3 : 0.40s CPU ( 168 calls, 0.002 s avg) cft3s : 2.81s CPU ( 2168 calls, 0.001 s avg) interpolate : 0.00s CPU ( 14 calls, 0.000 s avg) davcio : 0.00s CPU ( 13 calls, 0.000 s avg)