[Wien] Volume optimisation

[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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