Dear Torsten Andersen:

I am running wien2k_05.5 on personal machine with operating system Linux, fortran 90 and C compiler.

Mo2C.struct:

title	Mo2C
lattice	194P63/mmc
a	3.0
b	3.0
c	4.7
=	90
120
Atom	Mo(000)、Mo(1/3,2/3,3/4) and RMT=1.5

C(1/3,2/3,1/4) and RMT=1.3
Exchange Correlation Potential: GGA (Perdew-Burke-Ernzerhof 96)

Energy to separate core and valence states:-6.0

Rkmax=8.0 and k-points: 3000

I am compiling without MPI and SCALAPACK. The initialization goes ok. But when I try to run the SCF, lapw0 and lapw1 runs ok but lapw2 gives an error message:

This is the content of the error file:

FERMI-EFERMI OUT OF ENERGY RANGE

FERMI-STOP IN EFI

FERMI- ENERGY OF LOWER BOUND: -2.03023

FERMI- NUMBER OF STATES AT THE LOWER BOUND : 0.00000

FERMI – ENERGY OF UPPER BOUND :3.00503

FERMI – NUMBER OF STATES AT THE UPPER BOUND :18.00000

FERMI – ADD 18.0000

FERMI – SOS 0.0000.0000.0000.2000.0000.0000.0000.0000.0001.035

FERMI – NOS ************************************************************

I have already tried the following things：

First : reduce the mixing parameter from 0.4 to 0.1 or to 0.01

Or sencond：increase E-parameters from 0.3 to 6.2

Or third: modify emin/emax window from –7/1.5 to –7/2.5 or to –8/1.5

Or 4th: reduce mixing factor for broyd/pratt scheme from 0.4 to 0.1

but they did not work, and did not make any difference.

Can you please help me?

Thanks in advance,

brookle

Dear wien-request:

Administrator

2005-12-14

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