Search found 3 matches
- Tue Apr 26, 2011 10:06 am
- Forum: Response calculations
- Topic: cgwf3 warnings
- Replies: 1
- Views: 2100
cgwf3 warnings
Dear all, When doing response calculations (phonons, Born effective charge or else) these errors appears really often on a large number of iterations steps: cgwf3.F90:701:WARNING New trial energy at line 4 = -4.144536E+02 is higher than former: -4.144536E+02 I can have more than 1000 of them in my l...
- Tue Mar 23, 2010 11:04 am
- Forum: Ground state
- Topic: Problem convergence SCF
- Replies: 2
- Views: 4402
Re: Problem convergence SCF
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7) I've also try with only one long SCF cycle:
7) I've also try with only one long SCF cycle:
Code: Select all
scprqt: WARNING -
nstep= 500 was not enough SCF cycles to converge;
density residual= 2.619E+03 exceeds tolvrs= 1.000E-12
- Mon Mar 22, 2010 10:08 pm
- Forum: Ground state
- Topic: Problem convergence SCF
- Replies: 2
- Views: 4402
Problem convergence SCF
Hi, I'm currently trying to calculate the optimal height of a fcc FeNi L10 ferromagnetic supercell containing 10 atoms (it is an hexagonal structure in the (111) plane). My SCF cycle does not converge: BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) de...