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optimized geometry
Posted: Wed Jun 05, 2024 6:25 am
by sang-woo_joo1
Dear all,
I am a new user of VASP. I want to optimized this structure but it always error, could anyone help me to check the INCAR file. About the warning "The distance between some ions is very small...", I have check in VESTA and it seem to be okay. The error " LAPACK: Routine ZPOTRF failed! INFO:47 KPOINT:2 SPIN:1 " I can not fix it.
Thank you in advance.
Sincerly,
Nguyen
Re: optimized geometry
Posted: Wed Jun 05, 2024 7:13 am
by alex
Hello,
if you analyse your OUTCAR wrt. fractional coordinates, it's much easier to spot, what VASP is talking about, e.g.,
position of ions in fractional coordinates (direct lattice)
0.11111104 0.22222203 0.00000000
0.11111095 0.55555492 0.00000000
0.11111108 0.88888906 0.00000000
0.44444397 0.55555492 0.00000000
0.44444396 0.88888906 0.00000000
0.77777806 0.88888906 0.00000000
0.00000000 0.00000000 0.00000000
0.99999995 0.99999992 0.00000000
0.99999999 0.00000000 0.00000000
0.99999994 0.99999992 0.00000000
0.99999999 0.33333305 0.00000000
0.00000004 0.66666703 0.00000000
0.33333296 0.99999992 0.00000000
0.33333300 0.33333305 0.00000000
0.33333305 0.66666703 0.00000000
0.66666692 0.99999992 0.00000000
0.66666701 0.66666703 0.00000000
position of ions in cartesian coordinates (Angst):
-0.00000000 1.42449000 0.00000000
-1.23364500 3.56122400 0.00000000
-2.46729300 5.69796600 0.00000000
1.23364400 3.56122400 0.00000000
-0.00000500 5.69796600 0.00000000
2.46729200 5.69796600 0.00000000
0.00000000 0.00000000 0.00000000
3.70093607 6.41021000 0.00000000
7.40187400 0.00000000 0.00000000
3.70093600 6.41021000 0.00000000
6.16822907 2.13673500 0.00000000
-2.46729300 4.27347600 0.00000000
-1.23364900 6.41021000 0.00000000
1.23364400 2.13673500 0.00000000
-0.00000400 4.27347600 0.00000000
1.23364700 6.41021000 0.00000000
2.46729200 4.27347600 0.00000000
You'll find four N-atoms at the same site.
Best regards,
alex