Density went too small error using PAW pp
by njuxyh » Tue Apr 24, 2012 12:09 pm
Hi all:
i am a beginner. i have found a warning (the red part below) in out file when i do calcualtion of ground state within paw framework.
i have increase the ecut to 30 ha, and the pawecutdg to 100 .but the warning still exists.
i think the warning maybe related paw pp. i tried two version : 6c_lda.paw and 6c.lda.atompaw.
does anyone cound give me a hints?
thank you very much !
FFT (fine) grid used in SCF cycle:
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 240
ecut(hartree)= 100.000 => boxcut(ratio)= 2.01453
scfcv : before setvtr, energies%e_hartree= 0.000000000000000E+000
ewald : nr and ng are 4 and 48
setvtr : istep,n1xccc,moved_rhor= 1 1 0
mkdenpos : enter
xc_denpos= 1.000000000000000E-014
mkdenpos : WARNING -
Density went too small (lower than xc_denpos) at 86960 points
and was set to xc_denpos= 1.00E-14. Lowest was -0.72E-06.
Likely due to too low boxcut or too low ecut for pseudopotential core charge. scfcv : after setvtr, energies%e_hartree= 67.2531949233842njuxyh
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Joined: Mon Apr 16, 2012 3:25 pm
Density went too small warning using PAW pp
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