Discussion:
[Wien] GMIN in case.outputd
delamora
2018-11-20 23:14:37 UTC
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Dear WIEN2k community;


I find a little error in

case.outputd

At the end it gives the number of fourier coefficients, but the GMIN value seems to be wrong, as you can see below '84 FOURIER COEFFICIENTS'


case.outputd;

..........................

rmt(min)*kmax = 7.00000
7 7 7 6 6 6
7 7 7
gmin = 7.00000
gmax = 12.00000
...........................

KVEC( 23) = 0 -4 -6 6.660088 24
KVEC( 24) = -2 -4 -6 6.911500 48
KVEC( 25) = -3 -5 -5 7.094215 24
KVEC( 26) = -1 -3 -7 7.094215 48
***************

KVEC( 85) = 8 -2 -10 11.971070 48
SIZE INCLUDING STAR MEMBERS = 2277
84 FOURIER COEFFICIENTS CALCULATED UP TO GMIN <=====
85 FOURIER COEFFICIENTS CALCULATED UP TO GMAX
LARGEST COMPONENTS: 12 12 12
*************

It gives GMAX-1, but it should be a smaller number, 24 in this particular case

Saludos

Pablo

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