Dear Fedai, fedai inanir wrote: > Dear all, > > I am trying to run nanotribology computations for a 24-atom > graphene-like cluster on monolayer graphene of a 7x7 supercell. However, > execution of the code leads to an error message: "Problems computing > Cholesky decomposition". I looked up for this in the forum. I tried the > recommendations I found out but none of them worked. I also tried > diagonalization='david-serial' in the ELECTRONS namespace. I would be > delighted if someone has any suggestions to solve this problem. > > / > > &SYSTEM > > ibrav = 4, > > celldm(1) = 32.5350, > > celldm(3) = 0.2, > > nat = 152, > > ntyp = 1, > > ecutwfc = 32.0 ,
> > ATOMIC_SPECIES > > C 12.01000 C.pz-rrkjus.UPF > You are using an ultrasoft pseudopotential, hence you need to specify a cutoff for the charge density as well, ecutrho > 4*ecutwfc. People choose ecutrho ~ 8*ecutwfc, but it is usually good habit to check convergence when you start using a pseudopotential file. Anyway the problem is in your input atomic coordinates, I think. The atoms at z=6.670736000 are too close to those at x=0. Remember that the code uses PBCs in all three directions! Probably you need to change celldm(3) to a more suitable value. Try to visualize your system with xcrysden before repeating the calculation. Also I would suggest to start with simpler examples and get used to the code input/output before moving to systems with hundreds of atoms. Regards, Gabriele > > > Dr. Fedai Inanir > Rize University > Deparment of Physics > Rize > Turkey > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
