[Wien] lapw2.error

[Jorissen Kevin]

See UG.
(chapter 12, troubleshooting) 
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: 翠玉 耿 [mailto:cygeng77 at yahoo.com.cn] 
	Verzonden: ma 12/8/2003 5:58 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] lapw2.error
	
	
	Dear all:
	        My program stopped at lapw2 and an error message was printed into lapw2.error: 
	'FERMI' - EFERMI OUT OF ENERGY RANGE
	 'FERMI' - STOP IN EFI
	 'FERMI' - ENERGY OF LOWER BOUND                 :  -4.95129                  
	 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :   0.00000                  
	 'FERMI' - ENERGY OF UPPER BOUND                 :  -0.35829                  
	 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   : 500.00000                  
	 'FERMI' - ADD  500.00000                                                     
	 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0001.000             
	 'FERMI' - NOS **************************************************
	 
	What does this mean? Besides these, there is also an abnormal information in file.output2:
	 
	LATTICE                      = P   
	LATTICE CONSTANTS ARE        =    9.4930810  42.1403050  56.0138670
	   NUMBER OF ATOMS IN UNITCELL  =  50
	   MODE OF CALCULATION IS       = RELA
	   TYPE OF COORDINATES IN DSPLIT=      
	 generate new recprlist
	  KXMAX,KYMAX,KZMAX 21,  93,  124
	272432 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L)
	 nwav1,kn 299997,  272432
	 KVEC(     1) =     0    0    0    0.0000    1
	.......
	KVEC(272432) =    -5  -24 -117   14.0000    4
	        SIZE INCLUDING STAR MEMBERS = ******
	  time in recpr:  3733.1900000000001
	   BZ-integration with TETRA-program. icor=: 1
	 call eord...
	 call dos...
	 
	Best regards
	 

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