[Wien] Re: ghost bands from large charge fluctation

[liyh]

Dear Blaha,
    
     I think the struct file created by sgroup is not correct.
The struct is:
Title
P   LATTICE,NONEQUIV.ATOMS: 4225_Pmm2
MODE OF CALC=RELA unit=bohr
151.075146  7.553757 10.682626 90.000000 90.000000 90.000000
ATOM  -1: X=0.25250000 Y=0.00000000 Z=0.00000000 <-------------------------------
          MULT= 2          ISPLIT= 8
      -1: X=0.74750000 Y=0.00000000 Z=0.00000000 <-------------------------------
Ga1        NPT=  781  R0=0.00005000 RMT=    2.2800   Z: 31.0
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
In our calculation we build a superlattice, one side is compressed (1%), the another side is expanded (1%).
so the two Ga1 atoms should not equal. and the 0.2525 atom is not exist in our initial struct.

Yonghua
	



>Are you sure you are not mixing things up a lot and you use different 
>(wrong) struct files ?
>
>At least, why did you not follow the advise from nn or sgroup and accept 
>the suggested symmetry changes ?
>
>Restart in a new, fresh directory and follow the suggestions.
>
>> Dear Blaha,
>> 
>>       As you suggest I have recalculated the dstart. I find the electrons in the end of *.outputd normalized.
>> I also reduce the RMT, but the problem still not resolved.I cant understand why the electrons in *.outputd normallized,
>> while in the first interation it will lost for electrons.
>> My important input file is in the attachemnet.
>> 
>> Yonghua
>> Message: 7
>> Date: Thu, 10 Mar 2005 07:52:04 +0100 (CET)
>> From: Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at>
>> To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
>> Subject: Re: [Wien] Ghost band come from large charge fluctuation
>> Reply-To: wien at zeus.theochem.tuwien.ac.at
>> 
>> > 
>> >        CHARGES OF NEW CHARGE DENSITY
>> > :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1920.000001919.94705   1.00003
>> > 
>> >        CHARGES OF OLD CHARGE DENSITY
>> > :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1920.000001916.59208   1.00178    <---------- total charge created from dstart
>> > 
>> > 
>> > :DIS  :  CHARGE DISTANCE       0.2025040
>> >        PRATT MIXING SCHEME WITH 0.000
>> > 
>> >        CHARGES OF MIXED CHARGE DENSITY
>> > :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1920.000001920.00000   1.00000
>> 
>> > And I find the total charge value not correct which created from dstart.
>> 
>> Yes, this is the main point! NEC002 shows that you are missing 3.5 
>> electrons.
>> Now you have to find out the reason for this.
>> Check the bottom of the case.outputd file, where the charge normalization 
>> is also printed.
>> Have you changed the symmetry, positions,... ?
>> Is case.inst the default file, or have you modified it ?
>> Did lstart run without problems ?
>> 
>> Restart with
>> 
>> rm *.broy*
>> instgen
>> x lstart
>> x dstart
>> run_lapw
>> 
>> 
>>                                       P.Blaha
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
>> ---------------------------------------------------
>> 
>
>
>                                      P.Blaha
>--------------------------------------------------------------------------
>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
>--------------------------------------------------------------------------
>
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　　　　　　　　致
礼！
 
				 
　　　　　　　　liyh
　　　　　　　　lyhua at fudan.edu.cn
　　　　　　　　　　2005-03-21