[Wien] Fe_cubic_229:QTL Error (Part II)
Stefaan Cottenier
Stefaan.Cottenier at UGent.be
Fri May 7 11:11:19 CEST 2010
This is a typical example of a DEPE (Dark Energy Perturbation Error). By
spurious events in the universe, dark energy is focussed at some areas
of the Earth's surface. As a result, computers at those places start to
generate random results when solving Kohn-Sham equations. Apparently you
are living in a place that is currently suffering from these conditions.
However, if I run your calculations at my place on the Earth's surface,
they behave perfectly fine.
This should be more or less the case.struct which you use (the lattice
constant was in your previous mail):
bccFe
B LATTICE,NONEQUIV.ATOMS: 1 12 C2/m
MODE OF CALC=RELA unit=bohr
5.410000 5.410000 5.410000 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Fe1 NPT= 781 R0=.000500000 RMT= 2.20000 Z: 26.
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
I put this in an empty directory, and initialize by (you use RkMax=8):
init -b -rkmax 8 -numk 3000 -ecut -7 -vxc 13
Next, I execute the command you quoted (you used run, not runsp) :
run_lapw -cc 0.0001 -ec 0.0001 -in1new 4
This converges in 10 iterations, and the final case.in1 is:
WFFIL (WFPRI, SUPWF)
8 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.44337 5 0 global e-param with N other choices, napw
0 0.290 0.000 CONT 1
0 -5.752 0.001 STOP 1
1 0.441 0.000 CONT 1
1 -3.258 0.001 STOP 1
2 0.512 0.000 CONT 1
K-VECTORS FROM UNIT:4 -10.0 2.0 13 red emin/emax/nband
Hence, the solution to your problem is:
1) wait until the DEPE conditions have moved to another spot
or
2) get access to a computer at the opposite side of the Earth, and run
your calculations there.
Stefaan
This converges
Ghosh SUDDHASATTWA wrote:
> Dear Kurt,
> I made a very fundamental error and again reinitialized the SCF with lstart
> as -7.0 Ry
> I ran the command run_lapw -cc 0.0001 -ec 0.0001 -in1new 4
> I got the modified case.in1
> WFFIL (WFPRI, SUPWF)
> 8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> .64950 5 0 global e-param with N other choices, napw
> 0 0.328 0.000 CONT 1
> 0 -5.775 0.001 STOP 1
> 1 0.503 0.000 CONT 1
> 1 -3.281 0.001 STOP 1
> 2 0.547 0.000 CONT 1
> K-VECTORS FROM UNIT:4 -10.0 2.5 13 emin/emax/nband #red
>
> I changed it to
> WFFIL (WFPRI, SUPWF)
> 8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> .64950 6 0 global e-param with N other choices, napw
> 0 0.328 0.000 CONT 1
> 0 -5.775 0.001 STOP 1
> 1 0.503 0.000 CONT 1
> 1 -3.281 0.001 STOP 1
> 2 0.547 0.000 CONT 1
> 2 1.2002 0.001 CONT 1
> K-VECTORS FROM UNIT:4 -10.0 2.5 13 emin/emax/nband #red
>
> The case.scf2 file shows
> :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
> Bandranges (emin - emax) and occupancy:
> :BAN00001: 1 -5.780044 -5.771105 1.00000000
> :BAN00002: 2 -3.296604 -3.268917 1.00000000
> :BAN00003: 3 -3.289283 -3.268868 1.00000000
> :BAN00004: 4 -3.288910 -3.268858 1.00000000
> :BAN00005: 5 0.010439 0.425607 1.00000000
> :BAN00006: 6 0.328815 0.515289 1.00000000
> :BAN00007: 7 0.423616 0.685423 1.00000000
> :BAN00008: 8 0.508860 0.685423 1.00000000
> :BAN00009: 9 0.551785 0.704218 1.00000000
> :BAN00010: 10 0.612364 1.325612 0.63335650
> :BAN00011: 11 1.124224 2.366704 0.00000000
> :BAN00012: 12 1.274785 2.376248 0.00000000
> :BAN00013: 13 1.399051 2.429204 0.00000000
> :BAN00014: 14 1.761056 2.498921 0.00000000
> :BAN00015: 15 2.116704 2.498739 0.00000000
> Energy to separate low and high energystates: -0.03956
>
>
> :NOE : NUMBER OF ELECTRONS = 16.000
>
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.84946
> :POS001: ATOM 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ=
> 26.
> 000 Fe
>
> LMMAX 5
> LM= 0 0 4 0 4 4 6 0 6 4
>
> :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.929920
> :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
> :QTL001: 1.2079 3.2323 4.4694 0.0157 0.0000 0.0000 0.0000 1.8116 2.6579
> 0.0000 0
> .0000 0.0000
> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low
> E-f-low
> :EPL001: 0.9993 -5.7747 2.9902 -3.2807 0.0003 -3.4075 0.0002
> -3.4321
> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
> :EPH001: 0.2086 0.3278 0.2421 0.5031 4.4691 0.5466 0.0156
> 0.5409
>
> :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 9.633357
>
> :SUM : SUM OF EIGENVALUES = -12.672763876
>
> QTL-B VALUE .EQ. 1841.85614 in Band of energy 0.94962 ATOM= 1
> L=
> 2
> Check for ghostbands or EIGENVALUES BELOW XX messages
> I am just not able to run the Fe case. I have followed Cottenier's book but
> my case is not converging.
> Any help would be of great use.
>
> Suddhasattwa Ghosh
>
>
> _______________________________________________
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> Wien at zeus.theochem.tuwien.ac.at
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--
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium
http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be
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