Program PWSCF v.4.0.3 starts ... Today is 11Nov2008 at 2: 6:50 Parallel version (MPI) Number of processors in use: 12 K-points division: npool = 4 R & G space division: proc/pool = 3 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 Iterative solution of the eigenvalue problem Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 20 npp = 7 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 7 84 910 7 84 910 29 179 2 7 84 910 7 84 910 28 176 3 6 85 913 6 85 913 28 176 tot 20 253 2733 20 253 2733 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.200000 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 117, 4) NL pseudopotentials 0.01 Mb ( 117, 8) Each V/rho on FFT grid 0.04 Mb ( 2800) Each G-vector array 0.01 Mb ( 910) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 117, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.34 Mb ( 2800, 8) Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 26.72 secs per-process dynamical memory: 113.0 Mb Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.75E-04, avg # of iterations = 1.0 total cpu time spent up to now is 157.05 secs total energy = -15.84097415 Ry Harris-Foulkes estimate = -15.86197052 Ry estimated scf accuracy < 0.06141563 Ry iteration # 2 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 197.84 secs total energy = -15.84406636 Ry Harris-Foulkes estimate = -15.84437081 Ry estimated scf accuracy < 0.00214295 Ry iteration # 3 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 2.5 total cpu time spent up to now is 282.61 secs total energy = -15.84451020 Ry Harris-Foulkes estimate = -15.84454237 Ry estimated scf accuracy < 0.00007086 Ry iteration # 4 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-07, avg # of iterations = 2.1 total cpu time spent up to now is 348.44 secs total energy = -15.84452620 Ry Harris-Foulkes estimate = -15.84452929 Ry estimated scf accuracy < 0.00000682 Ry iteration # 5 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-08, avg # of iterations = 2.0 total cpu time spent up to now is 404.14 secs total energy = -15.84452724 Ry Harris-Foulkes estimate = -15.84452726 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 2.7 total cpu time spent up to now is 471.99 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -5.6039 4.6467 5.9568 5.9568 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -5.0584 3.0175 4.9012 4.9909 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -4.5395 1.5909 3.8905 5.4636 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -3.5491 0.3750 2.8565 4.2745 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -4.0849 0.2304 5.1432 5.1432 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -3.3347 -0.5842 3.9340 4.6556 ! total energy = -15.84452726 Ry Harris-Foulkes estimate = -15.84452726 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 4.79352695 Ry hartree contribution = 1.07664132 Ry xc contribution = -4.81493686 Ry ewald contribution = -16.89975867 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 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -10.23 -0.00006958 0.00000000 0.00000000 -10.23 0.00 0.00 0.00000000 -0.00006958 0.00000000 0.00 -10.23 0.00 0.00000000 0.00000000 -0.00006958 0.00 0.00 -10.23 Writing output data file silicon.save PWSCF : 8m12.40s CPU time, 25m32.45s wall time init_run : 22.04s CPU electrons : 446.82s CPU forces : 7.32s CPU stress : 5.79s CPU Called by init_run: wfcinit : 14.48s CPU potinit : 2.20s CPU Called by electrons: c_bands : 378.46s CPU ( 7 calls, 54.066 s avg) sum_band : 27.88s CPU ( 7 calls, 3.983 s avg) v_of_rho : 6.48s CPU ( 7 calls, 0.926 s avg) mix_rho : 7.46s CPU ( 7 calls, 1.066 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 51 calls, 0.000 s avg) cegterg : 367.28s CPU ( 21 calls, 17.490 s avg) Called by *egterg: h_psi : 159.75s CPU ( 65 calls, 2.458 s avg) g_psi : 0.00s CPU ( 41 calls, 0.000 s avg) cdiaghg : 0.00s CPU ( 59 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 6.56s CPU ( 65 calls, 0.101 s avg) General routines calbec : 69.71s CPU ( 71 calls, 0.982 s avg) cft3s : 105.48s CPU ( 623 calls, 0.169 s avg) davcio : 0.00s CPU ( 72 calls, 0.000 s avg) Parallel routines fft_scatter : 105.43s CPU ( 623 calls, 0.169 s avg)