Thaneshwor Kaloni wrote: > Dear All, > I am getting error like below, please help anyone. > Sincerely > T P Kaloni > S N B N C B S, Kolkata > Program PWSCF v.4.1.2 starts ... > Today is 23Jun2010 at 8:56:40 > > 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... > > > bravais-lattice index = 4 > lattice parameter (a_0) = 4.9000 a.u. > unit-cell volume = 277.1327 (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 = 65.0000 Ry > charge density cutoff = 300.0000 Ry > convergence threshold = 1.0E-09 > mixing beta = 0.7000 > number of iterations used = 8 plain mixing > Exchange-correlation = SLA PW TPSS TPSS (1476) > > celldm(1)= 4.900000 celldm(2)= 0.000000 celldm(3)= 2.720000 > 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 2.720000 ) > > 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 0.367647 ) > > > PseudoPot. # 1 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 > C 4.00 12.01070 C ( 1.00) > > Starting magnetic structure > atomic species magnetization > C 0.700 > > 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) = ( 0.5000000 0.2886751 > 0.0000000 ) > > number of k points= 48 gaussian broad. (Ry)= 0.0200 > ngauss = 0 > cart. coord. in units 2pi/a_0 > k( 1) = ( 0.0833333 0.1443376 0.0459559), wk = > 0.0277778 > k( 2) = ( 0.0833333 0.1443376 0.1378676), wk = > 0.0277778 > k( 3) = ( 0.0833333 0.3367877 0.0459559), wk = > 0.0555556 > k( 4) = ( 0.0833333 0.3367877 0.1378676), wk = > 0.0555556 > k( 5) = ( 0.0833333 0.5292377 0.0459559), wk = > 0.0555556 > k( 6) = ( 0.0833333 0.5292377 0.1378676), wk = > 0.0555556 > k( 7) = ( 0.0833333 -0.4330127 0.0459559), wk = > 0.0555556 > k( 8) = ( 0.0833333 -0.4330127 0.1378676), wk = > 0.0555556 > k( 9) = ( 0.0833333 -0.2405626 0.0459559), wk = > 0.0555556 > k( 10) = ( 0.0833333 -0.2405626 0.1378676), wk = > 0.0555556 > k( 11) = ( 0.0833333 -0.0481125 0.0459559), wk = > 0.0277778 > k( 12) = ( 0.0833333 -0.0481125 0.1378676), wk = > 0.0277778 > k( 13) = ( 0.2500000 0.4330127 0.0459559), wk = > 0.0277778 > k( 14) = ( 0.2500000 0.4330127 0.1378676), wk = > 0.0277778 > k( 15) = ( 0.2500000 0.6254628 0.0459559), wk = > 0.0555556 > k( 16) = ( 0.2500000 0.6254628 0.1378676), wk = > 0.0555556 > k( 17) = ( 0.2500000 -0.3367877 0.0459559), wk = > 0.0555556 > k( 18) = ( 0.2500000 -0.3367877 0.1378676), wk = > 0.0555556 > k( 19) = ( 0.2500000 -0.1443376 0.0459559), wk = > 0.0277778 > k( 20) = ( 0.2500000 -0.1443376 0.1378676), wk = > 0.0277778 > k( 21) = ( 0.4166667 0.7216878 0.0459559), wk = > 0.0277778 > k( 22) = ( 0.4166667 0.7216878 0.1378676), wk = > 0.0277778 > k( 23) = ( 0.4166667 -0.2405626 0.0459559), wk = > 0.0277778 > k( 24) = ( 0.4166667 -0.2405626 0.1378676), wk = > 0.0277778 > k( 25) = ( 0.0833333 0.1443376 0.0459559), wk = > 0.0277778 > k( 26) = ( 0.0833333 0.1443376 0.1378676), wk = > 0.0277778 > k( 27) = ( 0.0833333 0.3367877 0.0459559), wk = > 0.0555556 > k( 28) = ( 0.0833333 0.3367877 0.1378676), wk = > 0.0555556 > k( 29) = ( 0.0833333 0.5292377 0.0459559), wk = > 0.0555556 > k( 30) = ( 0.0833333 0.5292377 0.1378676), wk = > 0.0555556 > k( 31) = ( 0.0833333 -0.4330127 0.0459559), wk = > 0.0555556 > k( 32) = ( 0.0833333 -0.4330127 0.1378676), wk = > 0.0555556 > k( 33) = ( 0.0833333 -0.2405626 0.0459559), wk = > 0.0555556 > k( 34) = ( 0.0833333 -0.2405626 0.1378676), wk = > 0.0555556 > k( 35) = ( 0.0833333 -0.0481125 0.0459559), wk = > 0.0277778 > k( 36) = ( 0.0833333 -0.0481125 0.1378676), wk = > 0.0277778 > k( 37) = ( 0.2500000 0.4330127 0.0459559), wk = > 0.0277778 > k( 38) = ( 0.2500000 0.4330127 0.1378676), wk = > 0.0277778 > k( 39) = ( 0.2500000 0.6254628 0.0459559), wk = > 0.0555556 > k( 40) = ( 0.2500000 0.6254628 0.1378676), wk = > 0.0555556 > k( 41) = ( 0.2500000 -0.3367877 0.0459559), wk = > 0.0555556 > k( 42) = ( 0.2500000 -0.3367877 0.1378676), wk = > 0.0555556 > k( 43) = ( 0.2500000 -0.1443376 0.0459559), wk = > 0.0277778 > k( 44) = ( 0.2500000 -0.1443376 0.1378676), wk = > 0.0277778 > k( 45) = ( 0.4166667 0.7216878 0.0459559), wk = > 0.0277778 > k( 46) = ( 0.4166667 0.7216878 0.1378676), wk = > 0.0277778 > k( 47) = ( 0.4166667 -0.2405626 0.0459559), wk = > 0.0277778 > k( 48) = ( 0.4166667 -0.2405626 0.1378676), wk = > 0.0277778 > > G cutoff = 182.4541 ( 24355 G-vectors) FFT grid: ( 30, 30, 75) > G cutoff = 158.1269 ( 19701 G-vectors) smooth grid: ( 25, 25, 72) > > Largest allocated arrays est. size (Mb) dimensions > Kohn-Sham Wavefunctions 0.15 Mb ( 2467, 4) > NL pseudopotentials 0.08 Mb ( 2467, 2) > Each V/rho on FFT grid 2.06 Mb ( 67500, 2) > Each G-vector array 0.19 Mb ( 24355) > G-vector shells 0.01 Mb ( 1262) > Largest temporary arrays est. size (Mb) dimensions > Auxiliary wavefunctions 0.60 Mb ( 2467, 16) > Each subspace H/S matrix 0.00 Mb ( 16, 16) > Each <psi_i|beta_j> matrix 0.00 Mb ( 2, 4) > Arrays for rho mixing 8.24 Mb ( 67500, 8) > > Initial potential from superposition of free atoms > > starting charge 7.99991, renormalised to 8.00000 > Starting wfc are random > > total cpu time spent up to now is 4.96 secs > > per-process dynamical memory: 18.2 Mb > > Self-consistent Calculation > > iteration # 1 ecut= 65.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.00E-02, avg # of iterations = 8.2 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from efermig : error # 1 > internal error, cannot braket Ef > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... Hardly to say anythings about problem if you don't send a input file.
Linh P/s: As reminded many times that you should not post the question by replying with many questions in Digest. > > > > -- > ################################### > ****************************************** > Thaneshwor Prashad Kaloni > TWAS-BOSE FELLOW /JRF > S N Bose national Centre for Basic Sciences > Kolkata 700098, > INDIA > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ----------------------------------------------------- Nguyen Ngoc Linh, PhD Student c/o: SISSA & CNR-INFM Democritos, via Beirut 2-4, 34014 Trieste (Italy) email: nnlinh at sissa.it phone: +39 04 03787 319 skype: ngoclinh84phys ----------------------------------------------------- "The physics is theoretical but the fun is real"
