[Wien] Problem with Energy Separation in LAPW2
David Tompsett
dat36 at cam.ac.uk
Wed Dec 9 15:30:46 CET 2009
Dear Peter and All,
the end of my case.output2 looks as follows and confirms that there is
some error in finding the separation of semi-core and valence states,
though from the userguide it seems that this should not be a major issue
without using -in1new.
eseper below EF 0.500000000000000 eseper minimum gap
5.000000000000000E-002
Energy to separate semicore and valence states: -999.000000000000
:NOE : NUMBER OF ELECTRONS =1313.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.94199
NbFe2Super222NM.weigh
8
writing
NbFe2Super222NM.weigh_1
writing
NbFe2Super222NM.weigh_2
writing
NbFe2Super222NM.weigh_3
writing
NbFe2Super222NM.weigh_4
writing
NbFe2Super222NM.weigh_5
writing
NbFe2Super222NM.weigh_6
writing
NbFe2Super222NM.weigh_7
writing
NbFe2Super222NM.weigh_8
NK 8
Otherwise the file seems OK and I copy the rest of it below (excluding
the KVEC list). The error is occurring on the very first SCF cycle each
time.
Many thanks for any more help,
David.
--
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 768140
http://www-qm.phy.cam.ac.uk/
SIZE INCLUDING STAR MEMBERS = 251723
time in recpr: 0.290000000000000 BZ-integration with
TETRA-program. icor=: 1
Equal occupancy of degenerate states, tol=: 0.1E-05
call eord...
call dos...
ILOOP 1
ILOOP 2
FERMI ENERGY AT 0.941991146302363 SUM RULE OF TETRAHEDRON
INTEGRATION CHECKED
call eweigh...
number of occupied bands: 664
highest energy: 0.956870375539367
Bandranges (emin - emax) and occupancy:
band 1 -8.9199744657 -3.0136492702 0.200000D+01
band 2 -6.8801213655 -2.9830180889 0.200000D+01
band 3 -5.6799832183 -2.9729998896 0.200000D+01
band 4 -4.3287967997 -2.9718673698 0.200000D+01
band 5 -3.3265838664 -2.9708362890 0.200000D+01
band 6 -3.1074284304 -2.9699790469 0.200000D+01
band 7 -2.9969617708 -2.9698521158 0.200000D+01
band 8 -2.9840602171 -2.9690709750 0.200000D+01
band 9 -2.9741575141 -2.9683380370 0.200000D+01
band 10 -2.9728910119 -2.9671956123 0.200000D+01
band 11 -2.9717856358 -2.9668780455 0.200000D+01
band 12 -2.9703972907 -2.9661567377 0.200000D+01
band 13 -2.9694551703 -2.9658156950 0.200000D+01
band 14 -2.9690419872 -2.9647057175 0.200000D+01
...
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eseper below EF 0.500000000000000 eseper minimum gap
5.000000000000000E-002
Energy to separate semicore and valence states: -999.000000000000
:NOE : NUMBER OF ELECTRONS =1313.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.94199
NbFe2Super222NM.weigh
8
writing
NbFe2Super222NM.weigh_1
writing
NbFe2Super222NM.weigh_2
writing
NbFe2Super222NM.weigh_3
writing
NbFe2Super222NM.weigh_4
writing
NbFe2Super222NM.weigh_5
writing
NbFe2Super222NM.weigh_6
writing
NbFe2Super222NM.weigh_7
writing
NbFe2Super222NM.weigh_8
NK 8
Peter Blaha wrote:
> Please check case.output2
>
> D.A. Tompsett schrieb:
>> Dear All,
>>
>> I am trying to run a supercell calculation of transition metals in a
>> Laves AB2 type phase. The supercell contains 96 atoms and one atom of
>> type B doped onto the site of an A atom.
>>
>> My calculation is repeatedly failing in LAPW2 and the stderr shows a
>> QTL-B error. My case.scf2 looks like:
>
>> Can anyone suggest to me how I might fix this problem or where I
>> should look to solve it?
>>
>> Many thanks,
>> David Tompsett.
>>
>
Peter Blaha wrote:
> Please check case.output2
>
> D.A. Tompsett schrieb:
>> Dear All,
>>
>> I am trying to run a supercell calculation of transition metals in a
>> Laves AB2 type phase. The supercell contains 96 atoms and one atom of
>> type B doped onto the site of an A atom.
>>
>> My calculation is repeatedly failing in LAPW2 and the stderr shows a
>> QTL-B error. My case.scf2 looks like:
>
>> Can anyone suggest to me how I might fix this problem or where I
>> should look to solve it?
>>
>> Many thanks,
>> David Tompsett.
>>
>
--
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 768140
http://www-qm.phy.cam.ac.uk/
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