Without the La1Bi1S3.struct file, it is hard to say. Look at the core leakage of your Bi and La atoms, the values of 14.061 and 15.406, respectively, look huge. If you check the La1Bi1S3.struct file, the RMT values for the Bi and La atoms might be unreasonable too small. Perhaps you manually set the RMT too small. It is recommended to use setrmt to set the RMT; if the program is setting it too small, it is probably because something is very much wrong with your La1Bi1S3.struct file. It might be that you accidentally entered the angstrom values of the lattice constants with bohr selected in StructGen (i.e., forgot to select angstroms in the drop down), which is known to commonly happen [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12990.html , http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04638.html ]. It is also quite common for the structure parameters to be entered in the wrong setting [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06109.html ].

On 3/26/2016 5:07 AM, sikander Azam wrote:
Dear All
I have the following problem, please help me how to fix it.

  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization
  (between 0.97 and 1.0) to select core state
-6.0

:WARNING:    14.061  Bi   CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING:     Or: rerun lstart with lower E-core separation energy
:WARNING:     ORBITAL:  5P*    -8.311    -8.309
:WARNING:     ORBITAL:  5P     -6.497    -6.495
:WARNING:     ORBITAL:  4F    -10.940   -10.939

:WARNING:    14.061  Bi   CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING:     Or: rerun lstart with lower E-core separation energy
:WARNING:     ORBITAL:  5P*    -8.311    -8.309
:WARNING:     ORBITAL:  5P     -6.497    -6.495
:WARNING:     ORBITAL:  4F    -10.940   -10.939

:WARNING:    14.061  Bi   CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING:     Or: rerun lstart with lower E-core separation energy
:WARNING:     ORBITAL:  5P*    -8.311    -8.309
:WARNING:     ORBITAL:  5P     -6.497    -6.495
:WARNING:     ORBITAL:  4F    -10.940   -10.939

:WARNING:    15.406  La   CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING:     Or: rerun lstart with lower E-core separation energy
:WARNING:     ORBITAL:  4D*    -7.724    -7.721
:WARNING:     ORBITAL:  4D     -7.505    -7.503

:WARNING:    14.061  Bi   CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING:     Or: rerun lstart with lower E-core separation energy
:WARNING:     ORBITAL:  5P*    -8.311    -8.309
:WARNING:     ORBITAL:  5P     -6.497    -6.495
:WARNING:     ORBITAL:  4F    -10.940   -10.939

:WARNING:    15.406  La   CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING:     Or: rerun lstart with lower E-core separation energy
:WARNING:     ORBITAL:  4D*    -7.724    -7.721
:WARNING:     ORBITAL:  4D     -7.505    -7.503

:WARNING:    15.406  La   CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING:     Or: rerun lstart with lower E-core separation energy
:WARNING:     ORBITAL:  4D*    -7.724    -7.721
:WARNING:     ORBITAL:  4D     -7.505    -7.503
LSTART ENDS
1.427u 0.027s 0:10.38 13.8%0+0k 0+7240io 0pf+0w
WARNING:  14.061 Bi   CORE electrons leak out of MT-sphere !!!!
WARNING:  14.061 Bi   CORE electrons leak out of MT-sphere !!!!
WARNING:  14.061 Bi   CORE electrons leak out of MT-sphere !!!!
WARNING:  15.406 La   CORE electrons leak out of MT-sphere !!!!
WARNING:  14.061 Bi   CORE electrons leak out of MT-sphere !!!!
WARNING:  15.406 La   CORE electrons leak out of MT-sphere !!!!
WARNING:  15.406 La   CORE electrons leak out of MT-sphere !!!!
       check La1Bi1S3.outputst how much core charge leaks out
       if you continue, file .lcore will be created and the scf-cycle
       will be run with core-density superposition
       alternatively you can rerun lstart with a smaller ECORE


Thanks in advance
Regards
sikander
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to