[Wien] error in monoclinic optimization
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Apr 8 21:04:08 CEST 2015
I used your struct file:
init_lapw -b -numk 10 -rkmax 6
run_lapw
no problems, converges in few iterations.
PS: A "good" calculation should take more k-points and larger rkmax
Am 08.04.2015 um 13:40 schrieb wasim raja Mondal:
> I was running with wien2k_14. I have reproduced the same error with wien2k_13. My structure file is given below:
>
>
> TlSbSe2
> P LATTICE,NONEQUIV.ATOMS: 8 4_P21
> MODE OF CALC=RELA unit=ang
> 17.093770 7.742211 23.902777 90.000000110.390000 90.000000
> ATOM -1: X=0.05380000 Y=0.01130000 Z=0.85510000
> MULT= 2 ISPLIT= 8
> -1: X=0.94620000 Y=0.51130000 Z=0.14490000
> Tl NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 81.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.06130000 Y=0.00700000 Z=0.39590000
> MULT= 2 ISPLIT= 8
> -2: X=0.93870000 Y=0.50700000 Z=0.60410000
> Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.18780000 Y=0.00440000 Z=0.61250000
> MULT= 2 ISPLIT= 8
> -3: X=0.81220000 Y=0.50440000 Z=0.38750000
> Sb NPT= 781 R0=0.00001000 RMT= 2.4800 Z: 51.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.20850000 Y=0.00400000 Z=0.10790000
> MULT= 2 ISPLIT= 8
> -4: X=0.79150000 Y=0.50400000 Z=0.89210000
> Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.31480000 Y=0.49900000 Z=0.35950000
> MULT= 2 ISPLIT= 8
> -5: X=0.68520000 Y=0.99900000 Z=0.64050000
> Tl NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 81.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.41900000 Y=0.50800000 Z=0.11130000
> MULT= 2 ISPLIT= 8
> -6: X=0.58100000 Y=0.00800000 Z=0.88870000
> Sb NPT= 781 R0=0.00001000 RMT= 2.4800 Z: 51.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.60530000 Y=0.00000000 Z=0.38160000
> MULT= 2 ISPLIT= 8
> -7: X=0.39470000 Y=0.50000000 Z=0.61840000
> Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.65580000 Y=0.00800000 Z=0.10510000
> MULT= 2 ISPLIT= 8
> -8: X=0.34420000 Y=0.50800000 Z=0.89490000
> Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 2 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
> -1 0 0 0.00000000
> 0 1 0 0.50000000
> 0 0-1 0.00000000
> 2
>
>
>
>
>
>
>
>
>
> On Wed, Apr 8, 2015 at 5:05 PM, Lyudmila Dobysheva <lyuka17 at mail.ru <mailto:lyuka17 at mail.ru>> wrote:
>
> On 08.04.2015 14:06, wasim raja Mondal wrote:
>
> I think structure is correct because it has run successfully
> in quantum espresso. In the initialization I am getting this warning:
> Commandline: *x symmetry *
> Program input is: *""*
> alpha(2) .gt. 91.0; reset to 90.1
> Is it reason for the error? How can I find alpha(2)? In which file?
>
>
> I don't know.
>
> On Wed, Apr 8, 2015 at 1:05 PM, Lyudmila Dobysheva <lyuka17 at mail.ru <mailto:lyuka17 at mail.ru>> wrote:
>
> 1) take the earliest version of WIEN
>
>
> Of course, I meant here the most fresh version, the last one.
>
> 2) make a fresh directory and copy there the last struct and
> initialization files, reproduce the error under fresh WIEN,
> play with parameters in order to clear the problem,
> 3) meanwhile, search the mailing list with the words SECLR4 - Error
> and see how it was solved earlier
> 4) send us more information if you fail.
>
> You may also try slightly different lattice parameters, with a hope
> that this will help.
> By the way, make "x nn" and check if there is no overlapping for
> this struct file.
>
>
> Lyudmila Dobysheva
> ------------------------------__------------------------------__------
> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
> 426001 Izhevsk, ul.Kirova 132
> RUSSIA
> ------------------------------__------------------------------__------
> Tel.:7(3412) 432045(office), 722529(Fax)
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> Skype: lyuka17 (home), lyuka18 (office)
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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