Hello,
I'm running CPMD, but having mapping error.
random planewave guess, initial psi:
ce3_so4_wa50.movecs
- spin, nalpha, nbeta: 2 253
252
D1dB_init: mapping error 0
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Here is the input:
nwpw
cutoff 25 #hartree
xc pbe96
cg #conjugate gradient minimization
ewald_rcut 3.0
ewald_ncut 9
mult 2
pseudopotentials
Ce library development_psps
end
car-parrinello
nose-hoover 1200.0 300.0 1200.0 300.0
time_step 5.0
fake_mass 600.0
loop 10 10000
xyz_filename re_ce39_cpmd.xyz
emotion_filename re_ce39_cpmd.emotion
ion_motion_filename re_ce39_cpmd.ion_motion
end
end
task pspw energy
task pspw car-parrinello
How can I solve this error? I'm looking forward to the response. Thanks in advance!
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