[Wien] case.energy issue

fatima DFT fatimadft5 at gmail.com
Wed Jun 7 20:44:35 CEST 2017


Dear Sir,
I optimized a cubic structure with 300 kpts in full BZ (6x6x6)

Then I using optimized lattice parameters and relaxed structure I ran mBJ
with 2000 kpoints.
The structure is semiconducting in nature.

For thermoelectric properties,  I run x lapw1 -p with 8000 and also with
40000. In both case I see below issue:

>From the last few number of case.energy files it seems that it is not a
good energy file as I plotted the thermoelectric properties and looks wrong.


         147   1.58716005784258
         148   1.58844239779372
         149   1.59189972444318
         150   1.60825532827397
         151   1.60867180764478
         152   1.61125350566221

In the test cases, I see that the last few lines of case.energy line looks
like (from Bi2Te3 case)

         167   1.92667628268375
         168   1.92667628268375
         169   1.92679283314625
         170   1.92679283314625
         171   1.98976990289161
         172   1.98976990289161
         173   1.99796833816411
         174   1.99796833816411

How to get consistency for last numbers like in above case?

Sincerely

Fatima
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