Commit 845c5c96 authored by Robin Hilgers's avatar Robin Hilgers

Cdnval Issue has been gone I think....

parent a0dc6973
......@@ -7,7 +7,7 @@
<cutoffs Kmax="4.50000000" Gmax="12.00000000" GmaxXC="10.00000000" numbands="0"/>
<scfLoop itmax="1" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F" soc66="T"/>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<bzIntegration valenceElectrons="42.00000000" mode="hist" fermiSmearingEnergy=".00331000">
......@@ -219,7 +219,7 @@ CONTAINS
!Set charge to minimum value
WHERE (ABS(ch_tmp(:nsp,1:2)) < d_15) ch_tmp(:nsp,1:2) = d_15
WHERE (ABS(ch_tmp(:nsp,:)) < d_15) ch_tmp(:nsp,:) = d_15
ch(kt + 1:kt + nsp, :) = ch_tmp(:nsp, :)
kt = kt + nsp
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment