[Wien] GMAX and LAPW0 problems

[Jorissen Kevin]

> Increasing mixer factor is a cheap and effective solution
??
 
Usually, to remedy diverging calculations, the mixing factor is DEcreased.  Increasing from 0.4 to higher values seems rather strange.
If your problem is already in the first iteration, then it's probably not the mixing factor you need to worry about.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: slegoas at ifi.unicamp.br [mailto:slegoas at ifi.unicamp.br] 
	Verzonden: do 11/27/2003 4:08 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] GMAX and LAPW0 problems
	
	

	Dear wien users:
	
	I increased the mixer factor (using Broyden scheme)
	from 0.4 to 0.6 and 0.85, and the problem with *.clmsum
	and *.clmval continue.
	
	I would be very nice if someone could help me on
	solving this problem.
	
	Thanks,
	
	Dr. Sergio Legoas
	Physics Institute
	State University of Campinas
	Campinas, SP
	Brazil
	e-mail: slegoas at ifi.unicamp.br
	
	
	------------- Begin Forwarded Message -------------
	
	From panzhijun2002 at sjtu.edu.cn  Thu Nov 27 11:12:05 2003
	X-Original-To: slegoas at ifi.unicamp.br
	Delivered-To: slegoas at ifi.unicamp.br
	From: <panzhijun2002 at sjtu.edu.cn>
	To: Sergio Legoas <slegoas at ifi.unicamp.br>
	Cc:
	Subject: Re: [Wien] GMAX and LAPW0 problems
	MIME-Version: 1.0
	X-Priority: 3
	X-SM-Mtrack-ID: 1069938706.7356644
	Date: Thu, 27 Nov 2003 21:11:46 +0800 (BEIST)
	X-Virus-Scanned: by amavisd-new at ifi.unicamp.br
	
	Increasing mixer factor is a cheap and effective solution.
	----- Original Message -----
	From: Sergio Legoas <slegoas at ifi.unicamp.br>
	To: <wien at zeus.theochem.tuwien.ac.at>
	Cc:
	Subject: [Wien] GMAX and LAPW0 problems
	
	Dear wien2k users:
	
	I am trying to calculate a polymer system with a supercell with 2C + 2H
	atoms. I am using RMT(C )=1.2 and RTM(H)=0.6. Also, the RKMAX=4 and the
	GMAX=20. In the first iteration the lapw0 work fine because the file
	*.clmsum is OK. However, at the second iteration, lapw0 crash because the
	*.clmsum has wrong data in the final part: MIXED TOTAL CHARGE DENSITY IN
	INTERSTITIAL NEW TOTAL CHARGE DENSITY ....
	
	   MIXED TOTAL CHARGE DENSITY IN INTERSTITIAL   NEW TOTAL CHARGE DENSITY
	  
	 NUMBER OF PW 41638
	       0    0   
	0????????????????????????????????????????????????????????????
	       0   -1   
	0????????????????????????????????????????????????????????????
	       0    0  
	-1????????????????????????????????????????????????????????????
	       0   -1  
	-1????????????????????????????????????????????????????????????
	       0   -2   
	0????????????????????????????????????????????????????????????
	       0   -2  
	-1????????????????????????????????????????????????????????????
	
	......
	
	I check the file *.clmval and verified that all the data is only ZERO:
	                TOTAL CHARGE DENSITY GENERATED BY
	 PA1a                P     4.617389 19.275214 13.606034  781
	
	   ATOM NUMBER=  1
	   NUMBER OF LM 28
	
	
	   CLM(R) FOR L  0   M= 0
	
	    0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
	0.000000000000E+00
	    0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
	0.000000000000E+00
	    0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
	0.000000000000E+00
	    0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
	0.000000000000E+00
	    0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
	0.000000000000E+00
	
	.......
	
	The file *.clmcor is OK.
	
	Please, could you help me to resolve this problem?
	
	Thank you.
	
	Sergio B. Legoas
	
	Physics Institute
	State University of Campinas
	Campinas, SP
	Brazil
	
	_______________________________________________
	Wien mailing list
	Wien at zeus.theochem.tuwien.ac.at
	http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
	
	 ------------- End Forwarded Message -------------
	
	_______________________________________________
	Wien mailing list
	Wien at zeus.theochem.tuwien.ac.at
	http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
	
	

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 7702 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20031127/6326cc7b/attachment.bin