Program PWSCF v.4.1.3 starts ... Today is 29Sep2010 at 16:53:44 Parallel version (MPI) Number of processors in use: 8 R & G space division: proc/pool = 8 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... Warning: card &IONS ignored Warning: card / ignored Subspace diagonalization in iterative solution of the eigenvalue problem: a parallel distributed memory algorithm will be used, eigenstates matrixes will be distributed block like on ortho sub-group = 2* 2 procs Planes per process (thick) : nr3 =108 npp = 14 ncplane = 729 Planes per process (smooth): nr3s= 72 npps= 9 ncplanes= 324 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 14 55 3833 9 22 958 7 189 2 14 55 3839 9 21 953 7 189 3 14 54 3830 9 21 953 7 189 4 14 55 3843 9 21 955 9 187 5 13 55 3831 9 21 953 8 190 6 13 55 3837 9 21 965 8 192 7 13 55 3837 9 21 965 8 192 8 13 55 3837 9 21 959 7 187 tot 108 439 30687 72 169 7661 61 1515 bravais-lattice index = 4 lattice parameter (a_0) = 4.6257 a.u. unit-cell volume = 350.1730 (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 = 30.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 4.625691 celldm(2)= 0.000000 celldm(3)= 4.085284 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 4.085284 ) 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 0.244781 ) PseudoPot. # 1 for C read from file C.pz-van_ak.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) 24 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( 0.0000000 0.5773503 2.0426422 ) 2 C tau( 2) = ( 0.5000000 0.2886751 2.0426422 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0165289 k( 2) = ( 0.0000000 0.1049728 0.0000000), wk = 0.0991736 k( 3) = ( 0.0000000 0.2099456 0.0000000), wk = 0.0991736 k( 4) = ( 0.0000000 0.3149183 0.0000000), wk = 0.0991736 k( 5) = ( 0.0000000 0.4198911 0.0000000), wk = 0.0991736 k( 6) = ( 0.0000000 0.5248639 0.0000000), wk = 0.0991736 k( 7) = ( 0.0909091 0.1574592 0.0000000), wk = 0.0991736 k( 8) = ( 0.0909091 0.2624319 0.0000000), wk = 0.1983471 k( 9) = ( 0.0909091 0.3674047 0.0000000), wk = 0.1983471 k( 10) = ( 0.0909091 0.4723775 0.0000000), wk = 0.1983471 k( 11) = ( 0.0909091 0.5773503 0.0000000), wk = 0.0991736 k( 12) = ( 0.1818182 0.3149183 0.0000000), wk = 0.0991736 k( 13) = ( 0.1818182 0.4198911 0.0000000), wk = 0.1983471 k( 14) = ( 0.1818182 0.5248639 0.0000000), wk = 0.1983471 k( 15) = ( 0.2727273 0.4723775 0.0000000), wk = 0.0991736 k( 16) = ( 0.2727273 0.5773503 0.0000000), wk = 0.0991736 G cutoff = 162.5978 ( 30687 G-vectors) FFT grid: ( 27, 27,108) G cutoff = 65.0391 ( 7661 G-vectors) smooth grid: ( 18, 18, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 125, 4) NL pseudopotentials 0.03 Mb ( 125, 16) Each V/rho on FFT grid 0.16 Mb ( 10206) Each G-vector array 0.03 Mb ( 3833) G-vector shells 0.01 Mb ( 1258) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 125, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) Arrays for rho mixing 1.25 Mb ( 10206, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000228 starting charge 7.99993, renormalised to 8.00000 negative rho (up, down): 0.228E-03 0.000E+00 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.22 secs per-process dynamical memory: 5.2 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 negative rho (up, down): 0.762E-04 0.000E+00 total cpu time spent up to now is 0.42 secs total energy = -22.81144930 Ry Harris-Foulkes estimate = -22.95665087 Ry estimated scf accuracy < 0.22421922 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.0 negative rho (up, down): 0.229E-03 0.000E+00 total cpu time spent up to now is 0.61 secs total energy = -22.84986031 Ry Harris-Foulkes estimate = -22.85078358 Ry estimated scf accuracy < 0.00302777 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 2.2 negative rho (up, down): 0.292E-03 0.000E+00 total cpu time spent up to now is 0.80 secs total energy = -22.85024250 Ry Harris-Foulkes estimate = -22.85026023 Ry estimated scf accuracy < 0.00015248 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 2.3 negative rho (up, down): 0.308E-03 0.000E+00 total cpu time spent up to now is 1.01 secs total energy = -22.85026219 Ry Harris-Foulkes estimate = -22.85026214 Ry estimated scf accuracy < 0.00000061 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-09, avg # of iterations = 3.3 negative rho (up, down): 0.312E-03 0.000E+00 total cpu time spent up to now is 1.26 secs total energy = -22.85026318 Ry Harris-Foulkes estimate = -22.85026319 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 2.0 negative rho (up, down): 0.313E-03 0.000E+00 total cpu time spent up to now is 1.46 secs total energy = -22.85026318 Ry Harris-Foulkes estimate = -22.85026318 Ry estimated scf accuracy < 5.2E-10 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-12, avg # of iterations = 2.3 negative rho (up, down): 0.314E-03 0.000E+00 total cpu time spent up to now is 1.67 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 939 PWs) bands (ev): -20.1602 -8.4395 -3.6906 -3.6906 k = 0.0000 0.1050 0.0000 ( 945 PWs) bands (ev): -19.9638 -8.2015 -4.4484 -4.0974 k = 0.0000 0.2099 0.0000 ( 953 PWs) bands (ev): -19.3772 -7.4948 -6.3173 -5.0119 k = 0.0000 0.3149 0.0000 ( 969 PWs) bands (ev): -18.4083 -8.6547 -6.3482 -5.9682 k = 0.0000 0.4199 0.0000 ( 975 PWs) bands (ev): -17.0742 -11.0504 -6.6994 -4.8464 k = 0.0000 0.5249 0.0000 ( 975 PWs) bands (ev): -15.4317 -13.2604 -7.0872 -3.3467 k = 0.0909 0.1575 0.0000 ( 950 PWs) bands (ev): -19.5723 -7.7289 -5.6106 -4.9110 k = 0.0909 0.2624 0.0000 ( 964 PWs) bands (ev): -18.7947 -7.5191 -6.8002 -6.0444 k = 0.0909 0.3674 0.0000 ( 981 PWs) bands (ev): -17.6431 -9.8054 -6.9681 -5.4628 k = 0.0909 0.4724 0.0000 ( 985 PWs) bands (ev): -16.1459 -12.0890 -7.5538 -3.8744 k = 0.0909 0.5774 0.0000 ( 976 PWs) bands (ev): -14.6703 -13.8414 -7.7537 -2.8570 k = 0.1818 0.3149 0.0000 ( 986 PWs) bands (ev): -17.8345 -8.8991 -7.6249 -5.6731 k = 0.1818 0.4199 0.0000 ( 989 PWs) bands (ev): -16.5172 -10.7699 -8.7090 -4.1896 k = 0.1818 0.5249 0.0000 ( 983 PWs) bands (ev): -14.9100 -12.8016 -9.1769 -2.6561 k = 0.2727 0.4724 0.0000 ( 978 PWs) bands (ev): -15.0735 -11.7275 -10.3541 -2.6364 k = 0.2727 0.5774 0.0000 ( 972 PWs) bands (ev): -13.6825 -12.9989 -10.8901 -1.4221 ! total energy = -22.85026318 Ry Harris-Foulkes estimate = -22.85026318 Ry estimated scf accuracy < 1.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -92.17414705 Ry hartree contribution = 47.74928513 Ry xc contribution = -6.95618821 Ry ewald contribution = 28.53078694 Ry convergence has been achieved in 7 iterations Writing output data file 11.save PWSCF : 1.73s CPU time, 1.93s wall time init_run : 0.19s CPU electrons : 1.44s CPU Called by init_run: wfcinit : 0.06s CPU potinit : 0.04s CPU Called by electrons: c_bands : 0.99s CPU ( 7 calls, 0.141 s avg) sum_band : 0.30s CPU ( 7 calls, 0.043 s avg) v_of_rho : 0.03s CPU ( 8 calls, 0.004 s avg) newd : 0.08s CPU ( 8 calls, 0.011 s avg) mix_rho : 0.01s CPU ( 7 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 240 calls, 0.000 s avg) cegterg : 0.96s CPU ( 112 calls, 0.009 s avg) Called by *egterg: h_psi : 0.59s CPU ( 384 calls, 0.002 s avg) s_psi : 0.00s CPU ( 384 calls, 0.000 s avg) g_psi : 0.00s CPU ( 256 calls, 0.000 s avg) cdiaghg : 0.32s CPU ( 368 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 384 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 496 calls, 0.000 s avg) cft3s : 0.66s CPU ( 3333 calls, 0.000 s avg) interpolate : 0.02s CPU ( 15 calls, 0.001 s avg) davcio : 0.00s CPU ( 352 calls, 0.000 s avg) Parallel routines fft_scatter : 0.12s CPU ( 3333 calls, 0.000 s avg) Application 2597152 resources: utime 0, stime 0