[Wien] warning: !!! Struct file is not consistent with space group found

Peter Blaha pblaha at theochem.tuwien.ac.at
Tue Mar 10 08:02:58 CET 2009 

As you found out yourself, the energies of structures 2 and 3 are 
identically, thus these struct files are equivalent.

sgroup has just noticed that you did not have a SPACEGROUP, and thus
writes the soacegroup AND in addition it has some default 
atom-positions, so it shifted your atoms around by some constant.

As long as sgroup does not further split your atomic positions, usually 
there's no need to accept sgroup changes, because sometimes sgroup also 
changes the unit cell, ....
But if you neglect sgroup, make sure you read carefully the case.outputs 
file (step symmetry) and there are no ERRORS there ! (shift of origin; 
or symmetry opterations and multiplicity are inconsistent, ....)

> in order to calculate the strain deformation in function of total 
> energy, I started with a tetragonal crystal ABC2 with I-42d space group 
> (B LATTICE,NONEQUIV.ATOMS: 3122_I-42d) , so, we have (a a c 90 90 90) 
> Bravais lattice with internal position (see case.struct01), I would like 
> to transform this latter in a (a b c 90 90 90) form
> 
> after a init_lapw , x_nn creat a new struct file case.struct02 with 
> space group (B LATTICE,NONEQUIV.ATOMS: 4), So I repeated the init_lapw 
> but this time at the x_sgroup command, I have had a message (warning: 
> !!! Struct file is not consistent with space group found.
> 
> sgroup found: !!! Struct file is not consistent with space group found. 
> Number and name of space group: 24 (I 21 21 21)), here I accepted the 
> new struct file proposed by x sgroup (case.struct03)
> 
> 
> I have checked a SCF calculation ( with same Rmt*Kmax, Kgen ...) just to 
> examine the relation : sgroup Vs EnE (Ryd), I found :
> 
> -48487.809856 : 3122_I-42d
> 
> -48487.796139 : B 4
> 
> -48487.796139 : 424_I212121
> 
> 
> 
> my question is: do I accept the file case.struct03 and calculate my 
> properties or I stop in the proposal case.struct02 and I do ignore the 
> warning (warning: !!! Struct file is not consistent with space group 
> found. sgroup found: !!! Struct file is not consistent with space group 
> found. Number and name of space group: 24 (I 21 21 21)), and continue my 
> calculation
> 
> 
> thank's a lot
> 
> 
> 
> ///////////////////////////////////////case.struct01///////////////////////////////////////////////
> 
> B LATTICE,NONEQUIV.ATOMS: 3122_I-42d
> 
> MODE OF CALC=RELA unit= bohr
> 
> 11.422513 11.422513 21.478943 90.000000 90.000000 90.000000
> 
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> 
> MULT= 2 ISPLIT=-2
> 
> -1: X=0.00000000 Y=0.50000000 Z=0.25000000
> 
> A NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 00.0
> 
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 
> 0.0000000 1.0000000 0.0000000
> 
> 0.0000000 0.0000000 1.0000000
> 
> ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000
> 
> MULT= 2 ISPLIT=-2
> 
> -2: X=0.00000000 Y=0.50000000 Z=0.75000000
> 
> B NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 00.0
> 
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 
> 0.0000000 1.0000000 0.0000000
> 
> 0.0000000 0.0000000 1.0000000
> 
> ATOM -3: X=0.27898949 Y=0.25000000 Z=0.12500000
> 
> MULT= 4 ISPLIT= 8
> 
> -3: X=0.25000000 Y=0.72101051 Z=0.87500000
> 
> -3: X=0.72101051 Y=0.75000000 Z=0.12500000
> 
> -3: X=0.75000000 Y=0.27898949 Z=0.87500000
> 
> C NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 00.0
> 
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 
> 1.0000000 0.0000000 0.0000000
> 
> 0.0000000 1.0000000 0.0000000
> 
> 8 NUMBER OF SYMMETRY OPERATIONS
> 
> ///////////////////////////////////////case.struct02///////////////////////////////////////////////
> 
> B LATTICE,NONEQUIV.ATOMS: 4
> 
> MODE OF CALC=RELA unit=bohr
> 
> 10.761280 11.898451 20.619785 90.000000 90.000000 90.000000
> 
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> 
> MULT= 2 ISPLIT= 8
> 
> -1: X=0.00000000 Y=0.50000000 Z=0.25000000
> 
> A1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 00.0
> 
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 
> 0.0000000 1.0000000 0.0000000
> 
> 0.0000000 0.0000000 1.0000000
> 
> ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000
> 
> MULT= 2 ISPLIT= 8
> 
> -2: X=0.00000000 Y=0.50000000 Z=0.75000000
> 
> B2 NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 00.0
> 
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 
> 0.0000000 1.0000000 0.0000000
> 
> 0.0000000 0.0000000 1.0000000
> 
> ATOM -3: X=0.27898949 Y=0.25000000 Z=0.12500000
> 
> MULT= 2 ISPLIT= 8
> 
> -3: X=0.72101051 Y=0.75000000 Z=0.12500000
> 
> C3 NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 00.0
> 
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 
> 0.0000000 1.0000000 0.0000000
> 
> 0.0000000 0.0000000 1.0000000
> 
> ATOM -4: X=0.25000000 Y=0.72101051 Z=0.87500000
> 
> MULT= 2 ISPLIT= 8
> 
> -4: X=0.75000000 Y=0.27898949 Z=0.87500000
> 
> C4 NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 00.0
> 
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 
> 0.0000000 1.0000000 0.0000000
> 
> 0.0000000 0.0000000 1.0000000
> 
> 1 NUMBER OF SYMMETRY OPERATIONS
> 
> 
> ///////////////////////////////////////case.struct03///////////////////////////////////////////////
> 
> B LATTICE,NONEQUIV.ATOMS: 424_I212121
> 
> MODE OF CALC=RELA unit=bohr
> 
> 10.760502 11.898287 20.619785 90.000000 90.000000 90.000000
> 
> ATOM 1: X=0.50000000 Y=0.25000000 Z=0.12500000
> 
> MULT= 2 ISPLIT= 8
> 
> ATOM 1:X= 0.50000000 Y=0.75000000 Z=0.37500000
> 
> A1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 00.0
> 
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 
> 0.0000000 1.0000000 0.0000000
> 
> 0.0000000 0.0000000 1.0000000
> 
> ATOM 2: X=0.00000000 Y=0.75000000 Z=0.12500000
> 
> MULT= 2 ISPLIT= 8
> 
> ATOM 2:X= 0.00000000 Y=0.25000000 Z=0.37500000
> 
> B1 NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 00.0
> 
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 
> 0.0000000 1.0000000 0.0000000
> 
> 0.0000000 0.0000000 1.0000000
> 
> ATOM 3: X=0.22101051 Y=0.00000000 Z=0.25000000
> 
> MULT= 2 ISPLIT= 8
> 
> ATOM 3:X= 0.77898949 Y=0.50000000 Z=0.25000000
> 
> C1 NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 00.0
> 
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 
> 0.0000000 1.0000000 0.0000000
> 
> 0.0000000 0.0000000 1.0000000
> 
> ATOM 4: X=0.25000000 Y=0.52898949 Z=0.00000000
> 
> MULT= 2 ISPLIT= 8
> 
> ATOM 4:X= 0.75000000 Y=0.97101051 Z=0.00000000
> 
> C2 NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 00.0
> 
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 
> 0.0000000 1.0000000 0.0000000
> 
> 0.0000000 0.0000000 1.0000000
> 
> 4 NUMBER OF SYMMETRY OPERATIONS
> 
> 
> 
> 
> 
> 
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