Dear Mod,
I am a newbie for using vasp. I want to optimize the monolayer but then I run it give me an error scaLAPACK: Routine ZPOTRF ZTRTRI failed! 7 1 1. Can you help me to check the input file for me.
Thank you,
SIncerly,
Nguyen
scaLAPACK: Routine ZPOTRF ZTRTRI failed! 7 1 1
Moderators: Global Moderator, Moderator
-
sang-woo_joo1
- Newbie
- Posts: 6
- Joined: Fri Jan 19, 2024 4:25 am
scaLAPACK: Routine ZPOTRF ZTRTRI failed! 7 1 1
You do not have the required permissions to view the files attached to this post.
-
martin.schlipf
- Global Moderator
- Posts: 495
- Joined: Fri Nov 08, 2019 7:18 am
Re: scaLAPACK: Routine ZPOTRF ZTRTRI failed! 7 1 1
The structure is almost certainly not what you wanted. You have selected a unit cell that is 1Å3 big, as a result your atoms are all on top of each other. Furthermore, if you select direct coordinates, the positions of the atoms are given in terms of the lattice vectors. Hence it does not make sense to have numbers like 9.26 in there because that is equivalent to 0.26. I suspect that you wanted to use Cartesian units and give the positions in Angstrom.
Please carefully study the description of the POSCAR file format to understand how to set up the structure. It is always important to visualize the structure with tools like py4vasp or VESTA to make sure you did not accidentally put atoms too close to each other. Moreover, did VASP not warn you about the atoms being too close to each other? Usually, you should have gotten a message The distance between some ions is very small. Please check the nearest-neighbor list in the OUTCAR file. I HOPE YOU KNOW WHAT YOU ARE DOING! written to screen and to the OUTCAR file.
Please carefully study the description of the POSCAR file format to understand how to set up the structure. It is always important to visualize the structure with tools like py4vasp or VESTA to make sure you did not accidentally put atoms too close to each other. Moreover, did VASP not warn you about the atoms being too close to each other? Usually, you should have gotten a message The distance between some ions is very small. Please check the nearest-neighbor list in the OUTCAR file. I HOPE YOU KNOW WHAT YOU ARE DOING! written to screen and to the OUTCAR file.