[Wien] Optimizer

[Per Persson]

Dear all!

 

I am trying to optimize a supercell with internal parameters relaxed by
using the w2web interface. After I enter the values and try to execute the
program, it is quickly aborted with the message below. Can someone help me
with this, please?

 

Per

 

 

 

Commandline: x optimize -c

Program input is: "1 5 2 1 0 -1 -2 "

 

 ********************************************

   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)

 

 ********************************************

 

 

***************************************************

Generating AlBNxy_initial.struct


next time this file will be used as template unless you remove it
explicitly.

***************************************************

 NUMBER OF STRUCTURE CHANGES ?

 PLEASE ENTER VALUE  1 (IN %)  

 

 ******  FORTRAN RUN-TIME SYSTEM  ******

 Error 1084:  unexpected character in real value

 Location:  the READ statement at line 163 of "optimize.f"

 Unit:  *

 File:  standard input

 Input:  2?

          ^

Abort

0.000u 0.012s 0:53.31 0.0%       0+0k 0+0io 6pf+0w

error: command   /usr/local/WIEN2k.studio/optimize optimize.def   failed

 

 

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