[Wien] GMIN in case.outputd

delamora delamora at unam.mx
Wed Nov 21 00:14:37 CET 2018


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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