Warning(rhonorm): total charge density incorrect for s.c. loop 1 Calculated : 111.1244760 Required : 112.0000000

[Vasiliy]

Dear all,
I have the problem with calculation of MAE for Ni2MnGa with the help of ELK code. It is simple example for cubic Heusler alloys. My elk.in is

tasks
28

! high angular momentum cut-off needed for accurate densities and potentials
lmaxapw
14

lmaxo
14

rotavec
1.0 0.0 0.0 45

! very tight convergence required
epspot
1.e-8

epsengy
1.e-6

nempty
8

demaxbnd
24.0

gmaxvr
24.0

rgkmax
7.0

ngridk
4 4 4

avec
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5

scale1
5.80

scale2
5.80

scale3
5.80

sppath
'/home/buche/Elk_testing/Ni2MnGa/species/'

atoms
3 : nspecies
'Ni.in' : spfname
2 : natoms; atposl below
-0.25 -0.25 -0.25
0.25 0.25 0.25
'Mn.in'
1
0.0 0.0 0.0
'Ga.in'
1
0.5 0.5 0.5

When I start calculation I have warning

Warning(rhonorm): total charge density incorrect for s.c. loop 1
Calculated : 111.1244760
Required : 112.0000000

Can you help me to do remove this error?

[Andrew Shyichuk]

Dear Vasiliy,

With gmaxvr this high, use msmooth = 4.
This kind of charge density error might indicate a too small basis (low rgkmax) or an incomplete calculation.
Check the LINENGY.OUT file for any variable values (local orbital energies) the same as in the input (you can usually spot them by many trailing zeroes). This does not include the fixed value (APW linearization energy) which is 0.15 by default. Stderr will also contain linengy warnings if this is the case.

Best regards.
Andrew