[CP2K-user] [CP2K:22304] 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

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