[Wien] WARNING: NE limited by NUME in param.inc

[Joey Davis]

Dear all,

I use Virtual Crystal approximation in WIEN2K09.2. I run "init_lapw" to
set up my case with real atoms, and and change Z in case.struct and
number of electrons in case.in2 after initialisation. The SCF calculations of my case is  well
except for  some "WARNING"s. The "WARNING" messages are in the case.scf
file:



:KPT   :      NUMBER OF K-POINTS:     35

:WARN :      WARNING: NE limited by NUME in param.inc

:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5

                    ......



:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -239021.00581451







Such kinds of "WARNING"s are only in three scf-iterations:



~/work/SrGeGa> grep "TOTAL ENERGY IN Ry" SrGeGa.scf



:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -239021.00581451

:ENE  : ********** TOTAL ENERGY IN Ry =      -239011.51664190

:ENE  : ********** TOTAL ENERGY IN Ry =      -238977.32542956

:ENE  : ********** TOTAL ENERGY IN Ry =      -238976.92186302

:ENE  : ********** TOTAL ENERGY IN Ry =      -238975.81748458

:ENE  : ********** TOTAL ENERGY IN Ry =      -238975.69598508

:ENE  : ********** TOTAL ENERGY IN Ry =      -238975.33193752

:ENE  : ********** TOTAL ENERGY IN Ry =      -238975.34065538

:ENE  : ********** TOTAL ENERGY IN Ry =      -238975.34340289

:ENE  : ********** TOTAL ENERGY IN Ry =      -238975.34422167

:ENE  : ********** TOTAL ENERGY IN Ry =      -238975.34451256

:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -238975.36057762

:ENE  : ********** TOTAL ENERGY IN Ry =      -238975.36059263

:ENE  : ********** TOTAL ENERGY IN Ry =      -238975.36073235

:ENE  : ********** TOTAL ENERGY IN Ry =      -238975.36063788

:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -238975.36067882

:ENE  : ********** TOTAL ENERGY IN Ry =      -238975.36066687

:ENE  : ********** TOTAL ENERGY IN Ry =      -238975.36067067

:ENE  : ********** TOTAL ENERGY IN Ry =      -238975.36066937

:ENE  : ********** TOTAL ENERGY IN Ry =      -238975.36066122



I wonder that is there any trouble in my calculations?

could someone give me any advice?

Thanks in advance.





Joey Davis


      
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