[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-----------------------------------------------------