[Wien] Gd5Si4 calculations freeze

[Peter Blaha]

When the EF WARNING occurs during the scf cycle, but not at the end, 
this is no problem.

However, your lines:
 >> 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

are suspicious. You get only 25% of the CPU. lapw1 should finish after 
14 min, but took almost one hour.
Either 3 other jobs are running on this single cpu machine, or you run 
out of memory (you have very large system times !) and the machine 
pages. (Check with the   top  command during execution.

If memory is all used, either reduce RKMAX or go to a different machine.

> 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
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671