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-----------------------------------------------------

[Re:03] err in potenv...type not found

Posted on : September 28, 2022 (Wed) 14:04:20

by Hitoshi GOMI

Hello Jerry Lee,

I ran your input file, which reached the maximum number of iterations without convergence.
Therefore, I think your input file is grammatically correct.

It may help you to get convergence that you tune the parameters (such as ewidth???).
I have no experience with calculations involving f-electron systems, so I can't give you specific advice, but I think you need to take some trial and error...

Hitoshi GOMI

[Re:02] err in potenv...type not found

Posted on : September 28, 2022 (Wed) 00:59:40

by Jerry Lee

Dear Dr. GOMI,

Thank you so much for the help. The mistake was caused by cif2cell. after I regenerated the structure parameters from VESTA, now the problem seems gone, but scf stops at its start, and does NOT give any reason. Could you please do me a favor to check the following input on your computer? Your kind help is highly appreciated.
Best
Jerry

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 0.4 srals mjwasa nmag init
c-----------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 900 0.01
c-----------------------------------------------------
c ntyp
8
c-----------------------------------------------------
c type ncmp rmt field mxl anclr conc
Pr 1 0 0.0 4 59 1.000
Ba 1 0 0.0 3 56 1.000
Cu1 1 0 0.0 3 29 1.000
Cu2 1 0 0.0 3 29 1.000
O1 1 0 0.0 2 8 1.000
O2 1 0 0.0 2 8 1.000
O3 1 0 0.0 2 8 1.000
O4 1 0 0.0 2 8 1.000
c-----------------------------------------------------
c natm
13
c-----------------------------------------------------
c atmicx atmtyp
0.00000a 0.00000b 0.15810c O2
0.00000a 0.00000b 0.84190c O2
0.50000a 0.00000b 0.37390c O4
0.50000a 0.00000b 0.62610c O4
0.50000a 0.50000b 0.18800c Ba
0.50000a 0.50000b 0.81200c Ba
0.00000a 0.00000b 0.00000c Cu1
0.00000a 0.50000b 0.00000c O1
0.50000a 0.50000b 0.50000c Pr
0.00000a 0.50000b 0.37260c O3
0.00000a 0.50000b 0.62740c O3
0.00000a 0.00000b 0.34850c Cu2
0.00000a 0.00000b 0.65150c Cu2
c-----------------------------------------------------

[Re:01] err in potenv...type not found

Posted on : September 21, 2022 (Wed) 01:44:00

by Hitoshi GOMI

Hello Jerry Lee,

The site names "O1" and "O2" are defined multiple times.
Sites should be named in such a way that there are no duplicates.

Hitoshi GOMI


>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