err in potenv...type not found

Posted on : September 20, 2022 (Tue) 23:19:24

by Jerry Lee

Dear All,

I ran across the following error when calculating SCF for PrBa2Cu3O7:
~~~~~~~~~~~~~~~~
***wrn in mkemap...type not appears
type= 7
***wrn in mkemap...type not appears
type= 8
***err in potenv...type not found
~~~~~~~~~~~~~~~~
I have no clue what is wrong. Your expert help is highly appreciated.

Best
Jerry

The following is the input file:

c Generated by cif2cell 1.2.47 from COD reference: 1534701. : Lopez-Morales, M.E. et al., Physical Review, Serie 3. B - Condensed Matter (18,1978-) 41, 6655-6657 (1990).

c-----------------------------------------------------
go data/PrBa2Cu3O7
c-----------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
prv
1.00000 0.00000 0.00000
0.00000 1.01695 0.00000
0.00000 0.00000 3.03332
7.30455
c-----------------------------------------------------
c edelt ewdth reltyp sdftyp magtyp record
0.0001 2.4 srals mjwasa nmag init
c-----------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 900 0.02
c-----------------------------------------------------
c ntyp
8
c-----------------------------------------------------
c type ncmp rmt field mxl anclr conc
Pr 1 1 0.0 2 59 1.000
Ba 1 1 0.0 2 56 1.000
Cu1 1 1 0.0 2 29 1.000
Cu2 1 1 0.0 2 29 1.000
O1 1 1 0.0 2 8 1.000
O2 1 1 0.0 2 8 1.000
O1 1 1 0.0 2 8 1.000
O2 1 1 0.0 2 8 1.000
c-----------------------------------------------------
c natm
13
c-----------------------------------------------------
c atmicx atmtyp
0.50000a 0.50847b 1.51666c Pr
0.50000a 0.50847b 0.57026c Ba
0.50000a 0.50847b 2.46306c Ba
0.00000a 0.00000b 0.00000c Cu1
0.00000a 0.00000b 1.05711c Cu2
0.00000a 0.00000b 1.97621c Cu2
0.00000a 0.00000b 0.47957c O1
0.00000a 0.00000b 2.55375c O1
0.50000a 0.00000b 1.13416c O2
0.50000a 0.00000b 1.89916c O2
0.00000a 0.50847b 0.00000c O1
0.00000a 0.50847b 1.13022c O2
0.00000a 0.50847b 1.90311c O2
c-----------------------------------------------------