[Wien] init_lapw problem of a surface structure
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Jan 4 10:27:35 CET 2012
Now I can verify your problem:
You sent a struct file (with zero symmetry operations) and with vacuum.
x nn gives me some errors and I accept the new file.
x sgroup also tells me, that it has reduced the cell.
if you neglect sgroup, the following step:
x symmetry gives many errors (check outputs)
so you must not neglect sgroup, but accept its struct file.
x symmetry gives again an error: "2 missing" and stops after the second atom.
Inspection of the case.struct file generated by sgroup reveals that
there were some rounding problems, both for the lattice parameters and
some positions.
Correct the struct file manually and make sure:
H LATTICE,NONEQUIV.ATOMS: 4 164 P-3m1
RELA
8.058280 8.058280 59.738673 90.000000 90.000000120.000000
a b that a and b are identical (they are not after sgroup)
all 1/3 and 2/3 positions have "full accuracy" and not a 2 or 6 at the end, i.e.
ATOM 2: X=0.66666667 Y=0.33333333 Z=0.05506950
MULT= 2 ISPLIT= 8
2: X=0.33333333 Y=0.66666667 Z=0.94493050
Ge2 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.33333333 Y=0.66666667 Z=0.11013900
MULT= 2 ISPLIT= 8
3: X=0.66666667 Y=0.33333333 Z=0.88986100
After this fix, symmetry and the following programs run without problems.
I attach the corrected struct file.
Am 04.01.2012 09:56, schrieb archieve mail:
> 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.
>
> Best,
>
> Yonghong
>
> On Wed, Jan 4, 2012 at 4:47 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
> What means "you cannot find any errors before".
>
> x nn
> WARNING: Mult not equal. PLEASE CHECK outputnn-file
> WARNING: ityp not equal. PLEASE CHECK outputnn-file
> .....
>
> Just accet (take) the new case.struct_nn
>
> Am 04.01.2012 09:36, schrieb archieve mail:
>
> Dear Blaha,
>
> Thanks for your quick reply.
>
> In fact this struct file is generated by init_lapw from the attached file "surface.struct", which is
> just (111) supercell of GeTe with NaCl structure. If there is no vacuum, sgroup will recognise it as
> NaCl structure. However, present of vacuum in the slab, surface.struct will reduced by sgroup to
> the previous attached file, and then give errors while kgen. I cannot find any errors before it.
>
> Thanks a lot.
>
> Yonghong Zhao
>
> On Wed, Jan 4, 2012 at 4:26 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at> <mailto:pblaha at theochem.__tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>>> wrote:
>
> The error must have occurred earlier (already at nn, or at symmetry). Your struct file
> is not ok, and my guess is that you neglected some errors coming up at one of the
> previous steps.
>
> Am 04.01.2012 07:17, schrieb archieve mail:
>
> Dear Blaha,
>
> I have a question about the init_lapw of a surface structure.
>
> When init_lapw, it failed to generate in2_st file while kgen, with following error message.
> ------------------------------____----------------------------__--__--------------------------__----__------------------------__------__---------
>
> LSTART ENDS
> 0.3u 0.0s 0:02.31 16.4% 0+0k 0+1544io 0pf+0w
> -----> continue with kgen or edit the test.inst file and rerun lstart (c/e)
> c
> -----> in test.in1_st select RKmax ( usually 5.0 - 9.0 )
> -----> in test.in2_st select LM's, GMAX and Fermi-Energy method
> > inputfiles prepared (13:31:45)
> > kgen (13:31:45) forrtl: severe (24): end-of-file during read, unit 20, file /home/yhzhao/work/GeTe/111/____surface/test/test.struct
>
> Image PC Routine Line Source
> kgen 0000000000489BEA Unknown Unknown Unknown
> kgen 0000000000488765 Unknown Unknown Unknown
> kgen 000000000045F866 Unknown Unknown Unknown
> kgen 0000000000450D65 Unknown Unknown Unknown
> kgen 0000000000450521 Unknown Unknown Unknown
> kgen 000000000041C209 Unknown Unknown Unknown
> kgen 00000000004038E0 Unknown Unknown Unknown
> kgen 000000000040320C Unknown Unknown Unknown
> libc.so.6 00002AF6D7F7BEFF Unknown Unknown Unknown
> kgen 0000000000403109 Unknown Unknown Unknown
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> error: command /home/yhzhao/wien2k11/kgen kgen.def failed
> ------------------------------____----------------------------__--__--------------------------__----__------------------------__------__---------
>
>
> I'm look forward to hear from you.
>
> Best,
>
> Yonghong Zhao
>
>
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> --
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> P.Blaha
> ------------------------------____----------------------------__--__--------------
>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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> P.Blaha
> ------------------------------__------------------------------__--------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300> FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
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P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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