scaLAPACK: Routine ZPOTRF ZTRTRI failed! 7 1 1

Question on input files/tags, interpreting output, etc.

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scaLAPACK: Routine ZPOTRF ZTRTRI failed! 7 1 1

#1 Post by sang-woo_joo1 » Wed Apr 03, 2024 6:47 am

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,


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Re: scaLAPACK: Routine ZPOTRF ZTRTRI failed! 7 1 1

#2 Post by martin.schlipf » Wed Apr 03, 2024 8:20 am

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.

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