Please help with the error that appears below:
-
GENERAL UTILITY LATTICE PROGRAM * -
Julian Gale, Imperial College * -
Version 1.3 *
note: the following files should exist
c:\gulp\
c:\gulp\eledata
c:\gulp\help.txt
- optimise - perform optimisation run *
- conp - constant pressure calculation *
- property - calculate properties for final geometry *
- phonon - calculate phonons for final geometry *
- eigenvectors - output phonon eigenvectors *
- bond - calculate bond lengths for final geometry *
- torsion - calculate torsion angles for valid four body terms *
- compare - compare initial and final structures *
- GULP calculation from Materials Studio for PtSb2_9 *
Number of CPUs = 1
Total number of configurations input = 1
Configuration number = 1
**** Unit cell is not charge neutral ****
**** Sum of charges = -24.0000000000 ****
**** Check that a special position atom ****
**** coordinate has not been varied ****
Input File follows below:
conp comp opti c6 prop phon bond eigenvectors
#omega 1000 50 180
title
GULP calculation from Materials Studio for PtSb2_9
end
name “PtSb2”
cell
6.539600 6.539600 6.539600 90.000000 90.000000 90.000000 1 1 1 1 1 1
fractional
Pt core 0.000000 0.000000 0.000000 2.000000 1.000000 0.0 1 1 1
Sb core 0.375155 0.375155 0.375155 -4.000000 1.000000 0.0 1 1 1
spacegroup
205
observable
bulk_modulus
134.0
elastic
1 1 266
elastic
4 4 59
elastic
1 2 68
end
species
Pt core 2
Sb core -2
keyword
buck 1
Pt core Sb core 4259341.280618 0.1724320000 0.0000000000 &
0.0000000000 15.0000000000 1 0 0
Sb core Sb core 5455099.234061 0.2265180000 183.5470700000 &
0.0000000000 15.0000000000 0 0 1
mors 1
Sb core Sb core 4.091126 1.0110000000 2.7620000000 0.0000000000 &
0.0000000000 15.0000000000 0 0 1
thre
Sb core Sb core Pt core 7.89810 103.0000000000 0.0000000000 &
15.0000000000 0.0000000000 15.0000000000 0.0000000000 15.0000000000 1 0 &
dispersion 4
0.5 0 0 to 0.5 0.5 0.5
0.5 0.5 0.5 to 0.5 0.5 0
0.5 0.5 0 to 0 0 0
0 0 0 to 0.5 0.5 0.5
dump PtSb2_9.res