[Pw_forum] incompatible nr1x or nr2x

[Jaret Qi]

What I have is an interface between semiconductor and semimetallic. To do so, I have followed the instructions of Mr. Giuseppe, see below. but i got this error:      incompatible nr1x or nr2xpeople said this happen because the lattice parameters of the two systems making the interface are different.   export FILEA="molecule+surface"
> export INPFILE=$FILEA-cha.inp
> export OUTFILE=$FILEA-cha.out
> echo " $FILEA"
> echo " $INPFILE"
> echo " $OUTFILE"
> cat > $INPFILE << EOF
>  &inputpp
>     prefix  = '$FILEA'
>     outdir = '$TMP_DIR/'
>     filplot = '$FILEA-cha.dat'
>     plot_num= 0
>  /
> EOF
> $PARA_PREFIX $ESPRESSO/pp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE
>
> export FILEB="molecule"
> export INPFILE=$FILEB-cha.inp
> export OUTFILE=$FILEB-cha.out
> echo " $FILEB"
> echo " $INPFILE"
> echo " $OUTFILE"
> cat > $INPFILE << EOF
>  &inputpp
>     prefix  = '$FILEB'
>     outdir = '$TMP_DIR/'
>     filplot = '$FILEB-cha.dat'
>     plot_num= 0
>  /
> EOF
> $PARA_PREFIX $ESPRESSO/pp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE
>
>
> export FILEC="surface"
> export INPFILE=$FILEC-cha.inp
> export OUTFILE=$FILEC-cha.out
> echo " $FILEC"
> echo " $INPFILE"
> echo " $OUTFILE"
> cat > $INPFILE << EOF
>  &inputpp
>     prefix  = '$FILEC'
>     outdir = '$TMP_DIR/'
>     filplot = '$FILEC-cha.dat'
>     plot_num= 0
>  /
> EOF
> $PARA_PREFIX $ESPRESSO/pp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE
>
> export FILE="rho-int-$FILEA"
> export INPFILE=$FILE.inp
> export OUTFILE=$FILE.out
> echo " $FILE"
> echo " $INPFILE"
> echo " $OUTFILE"
> cat > $INPFILE << EOF
>  &inputpp
>  /
>  &plot
>     nfile = 3
>     filepp(1) = '$FILEA-cha.dat'
>     weight(1) = 1.0
>     filepp(2) = '$FILEB-cha.dat'
>     weight(2) = -1.0
>     filepp(3) = '$FILEC-cha.dat'
>     weight(3) = -1.0
>     iflag = 3
>     output_format = 5
>     fileout = '$FILE.plot'
>     e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
>     e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
>     nx=56, ny=40
>  /
> EOF
 


     On Sunday, October 25, 2015 3:12 AM, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> wrote:
   

 Dear Jaret,
please give more detail.
kind regards

On Sunday, October 25, 2015 07:23:25 AM Jaret Qi wrote:
> Dear QE users,I am trying to get charge density plot for an interface btw a
> semiconductor and semi-metallic. but i'm getting this error: 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%    Error in routine chdens (1):    incompatible nr1x or
> nr2x %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%% I know it is due the mismatch btw the interface structures. but
> this could not fix, i mean i can't make their lattice parameter same. Any
> suggestions? Jaret,ASU

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115
4 place Jussieu 75252 Paris Cédex 05


  
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