Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:33:21 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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... 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 H.tpss-mt.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.tpss-mt.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 0.28 secs per-process dynamical memory: 6.7 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 Warning: cannot save meta-gga kinetic terms: not implemented. total cpu time spent up to now is 0.42 secs total energy = -51.78293800 Ry Harris-Foulkes estimate = -51.88409716 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 Warning: cannot save meta-gga kinetic terms: not implemented. total cpu time spent up to now is 0.53 secs total energy = -51.91358444 Ry Harris-Foulkes estimate = -51.93181258 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 Warning: cannot save meta-gga kinetic terms: not implemented. total cpu time spent up to now is 0.67 secs total energy = -51.94351456 Ry Harris-Foulkes estimate = -51.95251078 Ry estimated scf accuracy < 0.03877186 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 2.0 Warning: cannot save meta-gga kinetic terms: not implemented. total cpu time spent up to now is 0.80 secs total energy = -51.94877233 Ry Harris-Foulkes estimate = -51.94892146 Ry estimated scf accuracy < 0.00074292 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 3.0 Warning: cannot save meta-gga kinetic terms: not implemented. total cpu time spent up to now is 0.94 secs total energy = -51.94895418 Ry Harris-Foulkes estimate = -51.94897148 Ry estimated scf accuracy < 0.00014188 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-07, avg # of iterations = 3.0 Warning: cannot save meta-gga kinetic terms: not implemented. total cpu time spent up to now is 1.09 secs total energy = -51.94896462 Ry Harris-Foulkes estimate = -51.94899359 Ry estimated scf accuracy < 0.00011748 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-07, avg # of iterations = 3.0 Warning: cannot save meta-gga kinetic terms: not implemented. total cpu time spent up to now is 1.22 secs total energy = -51.94897434 Ry Harris-Foulkes estimate = -51.94897513 Ry estimated scf accuracy < 0.00000427 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.126277E-02 -0.284817E-03 88 2.000000 -2.000000 2.000000 0.221031E-03 0.525465E-03 89 2.000000 2.000000 -2.000000 0.791726E-03 -0.656535E-03 90 2.000000 2.000000 2.000000 0.191771E-03 -0.768425E-03 total cpu time spent up to now is 1.35 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 683 PWs) bands (ev): -16.0447 -10.0090 -9.5472 -7.9890 -4.9924 -4.1286 -3.5507 -2.6531 -1.4013 -1.1572 0.4485 ! total energy = -51.94897534 Ry Harris-Foulkes estimate = -51.94897541 Ry estimated scf accuracy < 0.00000041 Ry The total energy is the sum of the following terms: one-electron contribution = -33.02744095 Ry hartree contribution = 24.10031525 Ry xc contribution = -18.36712010 Ry ewald contribution = -24.65472953 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.09757634 0.00963712 -0.03184016 atom 2 type 1 force = 0.00962257 -0.00778389 0.00125317 atom 3 type 1 force = -0.01775239 0.01459015 -0.01889584 atom 4 type 1 force = -0.06653927 0.02241435 0.00418652 atom 5 type 1 force = -0.00016651 0.00780717 0.00203376 atom 6 type 1 force = -0.00360629 -0.01354863 -0.01506266 atom 7 type 2 force = -0.04067759 -0.08625650 0.11665125 atom 8 type 2 force = -0.01252152 0.09556040 0.01173775 atom 9 type 2 force = 0.02552645 -0.02973626 -0.05883797 atom 10 type 2 force = 0.00853821 -0.01268391 -0.01122582 Total force = 0.233645 Total SCF correction = 0.000605 entering subroutine stress ... Message from routine stress: Meta-GGA and stress not implemented Writing output data file pwscf.save Warning: cannot save meta-gga kinetic terms: not implemented. PWSCF : 1.41s CPU time, 1.48s wall time init_run : 0.24s CPU electrons : 1.08s CPU forces : 0.01s CPU Called by init_run: wfcinit : 0.04s CPU potinit : 0.07s CPU Called by electrons: c_bands : 0.45s CPU ( 8 calls, 0.056 s avg) sum_band : 0.10s CPU ( 8 calls, 0.012 s avg) v_of_rho : 0.54s CPU ( 9 calls, 0.060 s avg) mix_rho : 0.02s CPU ( 8 calls, 0.003 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 17 calls, 0.000 s avg) regterg : 0.44s CPU ( 8 calls, 0.056 s avg) Called by *egterg: h_psi : 0.46s CPU ( 28 calls, 0.017 s avg) g_psi : 0.00s CPU ( 19 calls, 0.000 s avg) rdiaghg : 0.01s CPU ( 27 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 28 calls, 0.000 s avg) h_psi_meta : 0.35s CPU ( 28 calls, 0.012 s avg) General routines calbec : 0.00s CPU ( 32 calls, 0.000 s avg) cft3 : 0.07s CPU ( 108 calls, 0.001 s avg) cft3s : 0.48s CPU ( 1312 calls, 0.000 s avg) interpolate : 0.00s CPU ( 9 calls, 0.000 s avg) davcio : 0.00s CPU ( 8 calls, 0.000 s avg)