[Pw_forum] internal error, cannot braket Ef
Ngoc Linh Nguyen
nnlinh at sissa.it
Wed Jun 23 10:23:10 CEST 2010
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
> ------------------------------------------------------------------------
>
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> 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
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