Hi,
cp attached file to $WIENROOT/SRC_structeditor/bin.
thanks
Robert
On 20 February 2014 PM 10:17:55 Michael Sluydts wrote:
Hello everyone,
I'm trying to generate a series of (110) surface slabs of varying thickness for
a zincblende crystal. I'm doing this using the structeditor functions in an
octave script (and have done this with both wien2k (11), 12 and 13).
At certain thicknesses of the slab a problem occurs, which I've seen in the
past for other systems, where it appears to make a diagonal cut at the bottom
of the slab along a {001} direction. Does anyone by any chance have a patch to
resolve this? I know ways around it myself but being able to use the provided
functions directly would be nice.
I've added the bulk struct and octave script needed to reproduce the problem
below.
Thanks,
Michael Sluydts
--------------------bulk.struct------------------------
blebleble
F LATTICE,NONEQUIV.ATOMS 2 216 F-43m
MODE OF CALC=RELA unit=bohr
10.847217 10.847217 10.847217 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=15
Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT=15
Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
------------------------script.m----------------------------
bulk = makeconventional(loadstruct('bulk.struct'));
surf = makesurface(bulk,[1 1 0],2,(bulk.a(3)/2*sin(pi/4))*10+0.01,37.8);
savestruct(makeprimitive(surf),['bug.struct'],0);
--
==================================================
Dr. Robert Laskowski
Senior Scientist, Materials Science & Engineering Department
Institute of High Performance Computing, A*STAR
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
Tel(Off): +65. 64191493 Fax: +65. 64632536
=================================================
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function sr=makesupercell(s,a)
# usage: sr=makesupercell(s,a)
#
# creates supercell based on structure s
#
# s input structure
# a new brave lattice in the basis of old lattice vectors
# (rowwise), works only with non-centered WIEN structures
#
# example: sr=makesupercell(s,[1 0 0; 0 1 0; 0 0 2])
#
if (s.lattic == "H" | s.lattic == "P")
a1max=floor(sum(a(1:3,1))+1);
a2max=floor(sum(a(1:3,2))+1);
a3max=floor(sum(a(1:3,3))+1);
a1min=floor(sum(a(1:3,1))-1);
a2min=floor(sum(a(1:3,2))-1);
a3min=floor(sum(a(1:3,3))-1);
if (a1min >= 0)
a1min=-1;
endif
if (a2min >= 0)
a2min=-1;
endif
if (a3min >= 0)
a3min=-1;
endif
if (a1max <= 0)
a1max=1;
endif
if (a2max <= 0)
a2max=1;
endif
if (a3max <= 0)
a3max=1;
endif
inva=inv(a);
sr.nat=0;
for i=1:s.nat
for i1=a1min:a1max
for i2=a2min:a2max
for i3=a3min:a3max
poso(1:3)=s.pos(i,1:3)+[i1 i2 i3];
posn(1:3)=poso*inva;
if ((posn <= 0.99999999) & (posn >= -0.00001) )
jest=0;
for j=1:sr.nat
vec=sr.pos(j,1:3)-posn(1:3);
dd=sqrt(vec*vec');
if (dd < 0.000001)
jest=1;
break
endif
end
if (!jest)
sr=copyatom2(s,sr,i,0,posn);
endif
endif
end
end
end
end
sr.brlat=a*s.brlat;
sr.lat2car=sr.brlat;
sr.a(1)=sqrt(sr.brlat(1,1:3)*sr.brlat(1,1:3)');
sr.a(2)=sqrt(sr.brlat(2,1:3)*sr.brlat(2,1:3)');
sr.a(3)=sqrt(sr.brlat(3,1:3)*sr.brlat(3,1:3)');
sr.alpha(1)=180.0d0*acos((sr.brlat(2,1:3)*sr.brlat(3,1:3)')/(sr.a(2)*sr.a(3)))/pi;
sr.alpha(2)=180.0d0*acos((sr.brlat(1,1:3)*sr.brlat(3,1:3)')/(sr.a(1)*sr.a(3)))/pi;
sr.alpha(3)=180.0d0*acos((sr.brlat(2,1:3)*sr.brlat(1,1:3)')/(sr.a(2)*sr.a(1)))/pi;
sr.lattic='P';
else
printf("makesupercell: remove centering with makeprimitive or makeconventional\n")
sr=s;
endif
end
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