Hi Blaha,<br><br> That's it. Thanks very much for you to fix the problem.<br>Does it mean that double precision is not enough in sgroup?<br><br>Best,<br>Yonghong<br><br><div class="gmail_quote">2012/1/4 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Now I can verify your problem:<br>
<br>
You sent a struct file (with zero symmetry operations) and with vacuum.<br>
<br>
x nn gives me some errors and I accept the new file.<br>
<br>
x sgroup also tells me, that it has reduced the cell.<br>
if you neglect sgroup, the following step:<br>
x symmetry gives many errors (check outputs)<br>
so you must not neglect sgroup, but accept its struct file.<br>
x symmetry gives again an error: "2 missing" and stops after the second atom.<br>
<br>
Inspection of the case.struct file generated by sgroup reveals that<br>
there were some rounding problems, both for the lattice parameters and<br>
some positions.<br>
Correct the struct file manually and make sure:<br>
<br>
H LATTICE,NONEQUIV.ATOMS: 4 164 P-3m1<br>
RELA<br>
8.058280 8.058280 59.738673 90.000000 90.000000120.000000<br>
a b that a and b are identical (they are not after sgroup)<br>
<br>
all 1/3 and 2/3 positions have "full accuracy" and not a 2 or 6 at the end, i.e.<br>
<br>
ATOM 2: X=0.66666667 Y=0.33333333 Z=0.05506950<br>
MULT= 2 ISPLIT= 8<br>
2: X=0.33333333 Y=0.66666667 Z=0.94493050<br>
Ge2 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 32.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 3: X=0.33333333 Y=0.66666667 Z=0.11013900<br>
MULT= 2 ISPLIT= 8<br>
3: X=0.66666667 Y=0.33333333 Z=0.88986100<br>
<br>
After this fix, symmetry and the following programs run without problems.<br>
<br>
I attach the corrected struct file.<br>
<br>
<br>
Am 04.01.2012 09:56, schrieb archieve mail:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
I mean that with reduced.struct, there is no errors. For surface.struct, init_lapw will change it to reduced.struct after several nn and sgroup.<br>
<br>
Best,<br>
<br>
Yonghong<br>
<br></div><div class="im">
On Wed, Jan 4, 2012 at 4:47 PM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> wrote:<br>
<br>
What means "you cannot find any errors before".<br>
<br>
x nn<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
.....<br>
<br>
Just accet (take) the new case.struct_nn<br>
<br>
Am 04.01.2012 09:36, schrieb archieve mail:<br>
<br>
Dear Blaha,<br>
<br>
Thanks for your quick reply.<br>
<br>
In fact this struct file is generated by init_lapw from the attached file "surface.struct", which is<br>
just (111) supercell of GeTe with NaCl structure. If there is no vacuum, sgroup will recognise it as<br>
NaCl structure. However, present of vacuum in the slab, surface.struct will reduced by sgroup to<br>
the previous attached file, and then give errors while kgen. I cannot find any errors before it.<br>
<br>
Thanks a lot.<br>
<br>
Yonghong Zhao<br>
<br></div>
On Wed, Jan 4, 2012 at 4:26 PM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>> <mailto:<a href="mailto:pblaha@theochem." target="_blank">pblaha@theochem.</a>__<a href="http://tuwien.ac.at" target="_blank">tuwi<u></u>en.ac.at</a><div class="im">
<br>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>>> wrote:<br>
<br>
The error must have occurred earlier (already at nn, or at symmetry). Your struct file<br>
is not ok, and my guess is that you neglected some errors coming up at one of the<br>
previous steps.<br>
<br>
Am 04.01.2012 07:17, schrieb archieve mail:<br>
<br>
Dear Blaha,<br>
<br>
I have a question about the init_lapw of a surface structure.<br>
<br>
When init_lapw, it failed to generate in2_st file while kgen, with following error message.<br></div>
------------------------------<u></u>____--------------------------<u></u>--__--__----------------------<u></u>----__----__------------------<u></u>------__------__---------<div class="im"><br>
<br>
LSTART ENDS<br>
0.3u 0.0s 0:02.31 16.4% 0+0k 0+1544io 0pf+0w<br>
-----> continue with kgen or edit the test.inst file and rerun lstart (c/e)<br>
c<br>
-----> in test.in1_st select RKmax ( usually 5.0 - 9.0 )<br>
-----> in test.in2_st select LM's, GMAX and Fermi-Energy method<br>
> inputfiles prepared (13:31:45)<br></div>
> kgen (13:31:45) forrtl: severe (24): end-of-file during read, unit 20, file /home/yhzhao/work/GeTe/111/___<u></u>_surface/test/test.struct<div class="im"><br>
<br>
Image PC Routine Line Source<br>
kgen 0000000000489BEA Unknown Unknown Unknown<br>
kgen 0000000000488765 Unknown Unknown Unknown<br>
kgen 000000000045F866 Unknown Unknown Unknown<br>
kgen 0000000000450D65 Unknown Unknown Unknown<br>
kgen 0000000000450521 Unknown Unknown Unknown<br>
kgen 000000000041C209 Unknown Unknown Unknown<br>
kgen 00000000004038E0 Unknown Unknown Unknown<br>
kgen 000000000040320C Unknown Unknown Unknown<br>
libc.so.6 00002AF6D7F7BEFF Unknown Unknown Unknown<br>
kgen 0000000000403109 Unknown Unknown Unknown<br>
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br>
error: command /home/yhzhao/wien2k11/kgen kgen.def failed<br></div>
------------------------------<u></u>____--------------------------<u></u>--__--__----------------------<u></u>----__----__------------------<u></u>------__------__---------<div class="im"><br>
<br>
<br>
I'm look forward to hear from you.<br>
<br>
Best,<br>
<br>
Yonghong Zhao<br>
<br>
<br></div>
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------------------------------<u></u>------------------------------<u></u>--------------<br>
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