[Wien] Problems in Mixer
Stefaan Cottenier
stefaan.cottenier at fys.kuleuven.be
Wed Jul 30 13:00:22 CEST 2008
> Here I have attached case.dmatup and case.dmatdn files. But there is
> nothing in case.dmatud files. I suspect,that this error might be due
> to this case.dmatud file.
No, case.dmatud should be empty unless you use the -ud switch (don't do
that).
The problem is in the dmatup as well as in the dmatdn file for atom nr.
2, which shows things like:
2******************** 0.000000 L, Lx,Ly,Lz in global orthogonal system
-0.26809832+205 0.54867493+205 0.42184995+221 -0.11013654+222
-0.36300519+237 0.71222078+237 0.17418686+253 -0.45123460+237
0.21331738+237 -0.50097105+221
There are '***' instead of numbers, and very unphysical orbital
occupations (the first number tells you you have -0.268 E+205 electrons
in the m=2 d-orbital of Co....). Compare this to your atom nur. 3, where
everything is OK:
2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system
0.94814295E+00 0.25077213E-36 0.55565361E-18 0.00000000E+00
0.30069670E-18 0.00000000E+00 -0.51617112E-02 0.44469230E-20
-0.11790699E-17 0.50821977E-20
Here you have 0.948 (=almost 1.000) electrons in that orbital.
You said you successfully did an LDA calculation for this material.
After that successful calculation, run 'x lapwdm -up' and 'x lapwdm
-dn', and see which dmat files you get. Are they OK? If so, then
continue with -orb in the same directory. Perhaps you tried to use -orb
in the first iteration of a freshly initialized case? Don't do that,
first converge with LDA.
Stefaan
rup_swarup at yahoo.com wrote:
> Here I have attached case.dmatup and case.dmatdn files. But there is
> nothing in case.dmatud files. I suspect,that this error might be due
> to this case.dmatud file.
> What do you suggest now? I will be waiting for your suggestion.
> With best regards
>
> --- On *Tue, 29/7/08, rup_swarup at yahoo.com /<rup_swarup at yahoo.com>/*
> wrote:
>
> From: rup_swarup at yahoo.com <rup_swarup at yahoo.com>
> Subject: Problems in Mixer
> To: "Wien" <wien at zeus.theochem.tuwien.ac.at>
> Date: Tuesday, 29 July, 2008, 7:38 PM
>
> Dear Wien2k Users
>
> I am a very new user of Wien2k. I was trying to do a LSDA+U band
> structure calculation of Ca3Co2O6. I did a spin polarized
> calculation in FPAPW+lo method. I took U=5 eV and J=0.9 eV for two
> inequivalent 'Co'. When I run the program, in the first iteration
> it stop, showing the following error.........
>
> LAPW0 END
> LAPW1 END
> LAPW1 END
> LAPW2 END
> LAPW2 END
> LAPWDM END
> LAPWDM END
> CORE END
> CORE END
> forrtl: severe (59): list-directed I/O syntax error, unit 71, file /home/swarup/Calc_Wien2k/Ca3Co2O6_test/LSDAU/U5J.9/U5J.9.dmatup
> Image PC Routine Line Source
> mixer 0000000000898246 Unknown Unknown Unknown
> mixer 0000000000897446 Unknown
> Unknown Unknown
> mixer 0000000000854446 Unknown Unknown Unknown
> mixer 00000000008187EA Unknown Unknown Unknown
> mixer 0000000000817DF6 Unknown Unknown
> Unknown
> mixer 000000000083E1D3 Unknown Unknown Unknown
> mixer 000000000083CEB9 Unknown Unknown Unknown
> mixer 0000000000423AB6 read_denmat_ 37 read_denmat.f
> mixer 0000000000412D37 MAIN__ 364 mixer.F
> mixer 000000000040A7E2 Unknown Unknown Unknown
> libc.so.6 00002B4821210B54 Unknown Unknown Unknown
> mixer 000000000040A729 Unknown Unknown Unknown
>
> > stop error
>
> My Case.inorb file is the following
>
> 1 2 0 nmod, natorb, ipr
> PRATT 1.0 BROYD/PRATT, mixing
> 2 1 2 iatom nlorb, lorb
> 3 1 2 iatom nlorb,
> lorb
> 1 nsic 0..AFM, 1..SIC, 2..HFM
> 0.367 0.066 U J (Ry) Note: we recommend to use U_eff = U-J and J=0
> 0.367 0.066 U J
> ~
> case.indm
>
> -9. Emin cutoff energy
> 2 number of atoms for which density matrix is calculated
> 2 1 2 index of 1st atom, number of L's, L1
> 3 1 2 dtto for 2nd atom, repeat NATOM times
> 0 0 r-index, (l,s)index
> ~
> I was able to converge the LSDA calculation. That's why I feel
> this problem might be related to case.indm and case.inorb files.
> Can you please help me to solve this.
>
> With regards
> Swarup Kr. Panda
>
>
>
>
>
>
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