[Wien] LOPW error

delamora delamora at unam.mx
Tue Mar 1 01:05:52 CET 2016


Dear WIEN2k community,
I made a simple hexagonal cell with Gd and O;
-------------------------
Title                                                                          
H   LATTICE,NONEQUIV.ATOMS:  2                                                 
MODE OF CALC=RELA unit=ang                                                     
  6.614044  6.614044 10.960416 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
Gd         NPT=  781  R0=0.00001000 RMT= 2.40        Z: 64.0                   
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.40000000
O          NPT=  781  R0=0.00010000 RMT= 1.96        Z:  8.0    
----------------------------
and I get;
------------
runsp -i 1
 LAPW0 END
LOPW - Error
>   stop error
----------
tail -7 Gd-sup.output1up
         allocate HS         0.0 MB 
         allocate Z          0.0 MB 
:WAR   : LOPW-exhausted for atom    1 PASS 1  had to reduce check 0.010000
:WAR   : LOPW-exhausted for atom    1 PASS 2  had to reduce check 0.005000
:WAR   : LOPW-exhausted for atom    1 PASS 3  had to reduce check 0.002500
:WAR   : LOPW-exhausted for atom    1 PASS 4  had to reduce check 0.001250
:WAR   : LOPW-exhausted for atom    1 PASS 5  had to reduce check 0.000625
----------------
What is this error and how to avoid it.
My intention is to study the Gd-O interaction as individual atoms, not as a crystal.
            Thanks

                            Pablo


More information about the Wien mailing list