Troubleshooting: changing periodicity and index to radix array not found

[Michela Cavalieri]

Hello everyone!

I have tried to troubleshoot this on my own for the past two weeks with no success. Could I get some advice? Here is my process:

1. I prepared a 256 Ga atom slab with XYZ periodicity.
   The stress tensor and pressure fluctuations matched my calculated fluctuation values. I got good convergence for temperature.
   1. I creating a bulk structure of my desired final dimensions. Vacuum padding was 1/2 of the interatomic distance of Ga-Ga bond (ca 1.35 A). GEO_OPT.
   2. NVT MD
   3. NPT MD
   4. Added vacuum layer in the z-direction to form a surface.
   5. NPT MD. (last restart, stress trajectory and output: Ga1_NPT_vac_15-1.restart Ga1_NPT_vac_15-1.stress 18202783.out)
2. I prepared an explicit solvent structure using Maestro Schrodinger and added it on top. (Ga_solvent.xyz). Total 1690 atoms. 
   I have been trying since to run GEO_OPT with XY periodicity to no avail (geoopt (2).in). All of my attempts result in the Index to Radix Array Not Found error.
   See 18821106.out for example.

So far, I have tried to:

• Reduce CUTOFF and REL_CUTOFF from 600, 60 to 400, 40.
• Rounding off my unit cell dimensions.
• Changed FFT library.
• Added vacuum in Z.
• Switched POISSON_SOLVER from WAVELET to MT.

And I am still getting the same error. I have hit a wall with my understanding of the software and I am hoping someone will help me understand what is going on. Is my only option to do XYZ periodicity? 

Thank you very much,

Michela Cavalieri