[Wien] Problem in hcp n 2Doptimize

[Jyoti]

Dear Wien2K users and Prof. Blaha,


          I was trying to run hcp system, Zn and test 2Doptimize on it. I have got two problems here;

1. I find that at V/V0=1(i.e. at 0% compression), in the scf file, the ‘Energy to separate low and high energystates:’ appears strange, this value given in the scf file is -999.0000,the scf run otherwise appears fine. For this I am appending  Zn.scf file. For the neighbouring Cu system this value  is -0.08342. 

2. Also I noticed during testing 2Doptimize (given for upto 15 % compression)is that even at a volume compression of 3% the scf output says ‘:WARNING: K-list has changed‘ but in the 1st iteration only. But after 1st iteration this message disappears and it runs well. Sample output:


:SUM  : SUM OF EIGENVALUES =           0.277794386


        1.ATOM      Zn                    7 CORE STATES
:1S 001: 1S                -699.219477341 Ry
:2S 001: 2S                 -84.391232186 Ry
:2PP001: 2P*                -74.230211000 Ry
:2P 001: 2P                 -72.475707105 Ry
:3S 001: 3S                  -8.776729244 Ry
:3PP001: 3P*                 -5.559958089 Ry
:3P 001: 3P                  -5.334425425 Ry
 :WARNING: K-list has changed


                                  
                                       Is anything wrong here!!


Thanks,
Best regards,
Jyoti


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