[Wien] Gd5Si4 calculations freeze

[Volodymyr Svitlyk]

I have tried again to run a regular LDA calculations. Again as in the 
LDA+U case, lapw2 takes very long time (calculating like 2 days 
already), and there is an interesting error:

dayfile
***********************************************************************

   0.461365296892454        211.999990982969        212.000016483888
>    lapw2   	(15:34:45)  WARNING: EF not accurate, new emin,emax,NE-min,NE-max  0.461365291265349
>    lapw1    	(14:40:19) 800.850u 14.192s 54:24.88 24.9%	0+0k 0+0io 0pf+0w
>    lapw0 	(14:37:49) 34.906u 4.344s 2:28.51 26.4%	0+0k 0+0io 0pf+0w

     cycle 1 	(Thu Oct 28 14:37:49 EDT 2010) 	(1/99 to go)

     start 	(Thu Oct 28 14:37:49 EDT 2010) with lapw0 (1/99 to go)

***********************************************************************
I have seen it before for this compound during earlier trials. In 
general, somehow this compound Gd5Si4 takes maybe 10 times longer to go
through the initial lapw0, lapw1 cycles than other transition metal 
containing compounds I was calculating with about 10 times finer k-mesh!
And sizes of the unit cells are roughly comparable.

I have attached a scf2 file from this cycle.

Gd5Si4_np_2nd.scf2
***********************************************************************
:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
          Bandranges (emin - emax) and occupancy:
:BAN00204: 204    0.457469    0.458922  2.00000000
:BAN00205: 205    0.458380    0.459246  2.00000000
:BAN00206: 206    0.458579    0.459997  2.00000000
:BAN00207: 207    0.459122    0.460319  2.00000000
:BAN00208: 208    0.459122    0.460319  2.00000000
:BAN00209: 209    0.459929    0.460891  2.00000000
:BAN00210: 210    0.459944    0.460891  2.00000000
:BAN00211: 211    0.460551    0.461480  1.89644048
:BAN00212: 212    0.460552    0.461646  1.73748489
:BAN00213: 213    0.460552    0.462067  0.30738641
:BAN00214: 214    0.461259    0.462270  0.05869553
:BAN00215: 215    0.461611    0.462536  0.00000000
:BAN00216: 216    0.461611    0.462545  0.00000000
:BAN00217: 217    0.461923    0.462744  0.00000000
:BAN00218: 218    0.461923    0.462895  0.00000000
:BAN00219: 219    0.462510    0.463225  0.00000000
         Energy to separate low and high energystates:    0.02312


:NOE  : NUMBER OF ELECTRONS          = 424.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.46137
***********************************************************************

Looking forward to your advises and ideas,
Thank you,
Volodymyr