Hi dear,
I make an input file for Phosphoren.when i execut it for atomic position optimization (EXECUTE.single.sh) with optimazed ngridk & rgkmax ,i get this error:

Error(init1): 2*gkmax > gmaxvr 18.0000000 12.0000000
Elapsed time =0m6s
Run completed for file input.xml

and somtimes i get this error:

Error inarraytointeger
Malformed input
Elapsed time =0=0s
Run completed for file input.xml

my optimazed parameter are: ngridk= 40 40 3 (becuse it's sheet) & rgkmax = 9
but when i used :ngridek=8 8 1 & rgkmax=4 ,i didn't get tis error.can you help me?

Best regards,
sahel.loushab

Dear caterina,
Thanks for your reply.i want copy an input file for you her,but i don't have permission. i have a "PBD" file ,and an input file that I want to ask you questions from them.but when i copy them here ,i give this error

<input>

<title>Alanine</title>

<structure speciespath="$EXCITINGROOT/species" cartesian="true">
<crystal>
<basevect> 16.0 0.0 0.0 </basevect>
<basevect> 0.0 14.0 0.0 </basevect>
<basevect> 0.0 0.0 12.0 </basevect>
</crystal>
<species speciesfile="N.xml" rmt="1.05">
<atom coord="-1.561 0.502 8.857 " lockxyz="false false false"/>
</species>
<species speciesfile="C.xml" rmt="1.0">
<atom coord="-0.286 -0.195 8.715" lockxyz="true true true"/>
<atom coord=" 0.514 0.368 7.564 " lockxyz="false false false"/>
<atom coord=" 0.514 0.368 7.564 " lockxyz="false false false"/>
</species>
<species speciesfile="O.xml" rmt="1.0">
<atom coord="0.097 1.306 6.874" lockxyz="false false false" />
<atom coord="1.787 -0.240 7.330 " lockxyz="false false false" />
</species>
<species speciesfile="H.xml" rmt="0.7">
<atom coord="-1.614 0.937 9.789 " lockxyz="false false false" />
<atom coord="-1.636 1.232 8.134 " lockxyz="false false false" />
<atom coord="-2.334 -0.169 8.748 " lockxyz="false false false"/>
<atom coord=" 0.307 -0.037 9.635 " lockxyz="false false false"/>
<atom coord=" 0.334 -2.294 8.459 " lockxyz="false false false"/>
<atom coord="-1.144 -2.098 9.423 " lockxyz="false false false"/>
<atom coord="-1.205 -1.900 7.655 " lockxyz="false false false"/>
</species>
</structure>

<groundstate
xctype="GGA_PBE"
gmaxvr="16"
rgkmax="3.0"
outputlevel="normal">
</groundstate>

<relax
taubfgs="0.5"
printtorque="true"
history="true">
</relax>

</input>

It's my "PDB" file:

REMARK 4
REMARK 4 ALAN COMPLIES WITH FORMAT V. 2.0, 11-AUG-2000
ATOM 1 N ALA 1 -1.561 0.502 8.857 1.00 0.00 N
ATOM 2 C ALA 1 -0.286 -0.195 8.715 1.00 0.00 C
ATOM 3 C ALA 1 0.514 0.368 7.564 1.00 0.00 C
ATOM 4 O ALA 1 0.097 1.306 6.874 1.00 0.00 O
ATOM 5 C ALA 1 -0.591 -1.694 8.554 1.00 0.00 C
ATOM 6 O ALA 1 1.787 -0.240 7.330 1.00 0.00 O
ATOM 7 H ALA 1 -1.614 0.937 9.789 1.00 0.00 H
ATOM 8 H ALA 1 -1.636 1.232 8.134 1.00 0.00 H
ATOM 9 H ALA 1 -2.334 -0.169 8.748 1.00 0.00 H
ATOM 10 H ALA 1 0.307 -0.037 9.635 1.00 0.00 H
ATOM 11 H ALA 1 0.334 -2.294 8.459 1.00 0.00 H
ATOM 12 H ALA 1 -1.144 -2.098 9.423 1.00 0.00 H
ATOM 13 H ALA 1 -1.205 -1.900 7.655 1.00 0.00 H
END

i changed atomic position from angstrom to bohrs.