[Wien] Volume optimisation

[Peter Blaha]

The error says:

Fortran runtime error: Bad integer for item 1 in list input


So you typed in a floating point number instead of an integer ....

Am 20.05.2023 um 07:12 schrieb Neetu Malik:
> Getting below error
> *******************************************
>     GENERATES STRUCT-FILES AND optimize.job
>   PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES:
>
>   [1]  VARY VOLUME with CONSTANT RATIO A:B:C
>   [2]  VARY C/A RATIO with CONSTANT VOLUME (tetr and hex lattices)
>   [3]  VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
>   [4]  VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)
>   [5]  VARY A and C (2D-case) (tetragonal or hexagonal lattice)
>   [6]  VARY A, B and C (3D-case) (orthorhombic lattice)
>   [7]  VARY A, B, C and Gamma (4D-case) (monoclinic lattice)
>   [8]  VARY C/A RATIO and VOLUME (2D-case) (tetr and hex lattices)
>
>   ********************************************
>
>
> ***************************************************
> Using   Sr_initial.struct                                                               as template.
> ***************************************************
>
>   number of structures: 15, 81 (3x3x3x3), 256 (4x4x4x4)
>   You must enter a proper value. Do it again.
>   number of structures: 15, 81 (3x3x3x3), 256 (4x4x4x4)
> At line 124 of file optimize.f (unit = 5, file = 'stdin')
> Fortran runtime error: Bad integer for item 1 in list input
>
> Error termination. Backtrace:
> #0  0x14eb1a023ad0 in ???
> #1  0x14eb1a024649 in ???
> #2  0x14eb1a02527f in ???
> #3  0x14eb1a26e8fb in ???
> #4  0x14eb1a2718ba in ???
> #5  0x14eb1a2725ba in ???
> #6  0x55d03c213dd1 in ???
> #7  0x55d03c2177a8 in ???
> #8  0x55d03c2131de in ???
> #9  0x14eb19c29d8f in __libc_start_call_main
> 	at ../sysdeps/nptl/libc_start_call_main.h:58
> #10  0x14eb19c29e3f in __libc_start_main_impl
> 	at ../csu/libc-start.c:392
> #11  0x55d03c213214 in ???
> #12  0xffffffffffffffff in ???
> 0.068u 0.015s 0:00.08 87.5%	0+0k 0+0io 0pf+0w
> error: command   /home/neetu/Desktop/wien/optimize optimize.def   failed
>
>
> On Sat, 20 May 2023 at 10:39, Neetu Malik <9015neetu at gmail.com> wrote:
>
>     Dear Team, Please guide me how to optimise volume for monoclinic
>     structure. I have selected option 7 in xoptimise. Please guide how
>     many structures should i specify.
>     Thankyou
>
>
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-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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