[Wien] init_lapw problem of a surface structure
archieve mail
yhzhao.mail at gmail.com
Wed Jan 4 10:43:09 CET 2012
Hi Blaha,
That's it. Thanks very much for you to fix the problem.
Does it mean that double precision is not enough in sgroup?
Best,
Yonghong
2012/1/4 Peter Blaha <pblaha at theochem.tuwien.ac.at>
> 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 <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<pblaha at theochem.tuwien.ac.at>>
>> <mailto:pblaha at theochem.__tuwi**en.ac.at <http://tuwien.ac.at>
>>
>> <mailto:pblaha at theochem.**tuwien.ac.at<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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>> P.Blaha
>> ------------------------------**____--------------------------
>> **--__--__--------------
>>
>>
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
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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:
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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/**
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