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Improved warning message for Newtons minimization failure.

This commit is contained in:
Flaviano José dos Santos 2021-01-27 11:32:39 +01:00
parent c30c8c8a59
commit 3e80cd4f07
1 changed files with 1 additions and 8 deletions
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9
PW/src/efermig.f90
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@ -52,10 +52,6 @@ FUNCTION efermig( et, nbnd, nks, nelec, wk, Degauss, Ngauss, is, isk )
!! Function to compute the number of electrons for a given energy
!! Function to compute the first derivative of the number of electrons
!! Function to compute the second derivative of the number of electrons
REAL(DP), EXTERNAL :: wgauss, w0gauss, w1gauss
!! Function to compute the occupation
!! Function to compute the distribution function ( smearing delta)
!! Function to compute the first derivative of the distribution function
INTEGER :: i, kpoint, Ngauss_
INTEGER :: info, maxiter_aux
!
@ -146,10 +142,7 @@ FUNCTION efermig( et, nbnd, nks, nelec, wk, Degauss, Ngauss, is, isk )
efermig = ef
IF (is /= 0) WRITE(stdout, '(5x,"Spin Component #",i3)') is
WRITE( stdout, '(5x,"Warning: Final Fermi energy from Bisection using the inputted smearing (M-P or cold)"/ &
& 5x,"Ef (eV) = ",f15.6," Num. electrons = ",f10.6," electrons")' ) &
Ef * rytoev, num_electrons(Ef)
WRITE( stdout, '(5x, a)' ) "Warning: I's possible that your 'degauss' is too large!"
WRITE( stdout, '(5x,"Minimization algorithm failed to find Fermi energy: reverting to bisection. Probable cause: smearing is larger than the electronic band-gap.")' )
end if
98765 continue