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

Tarik Ouahrani tarik_ouahrani at hotmail.com
Wed Mar 11 07:48:18 CET 2009 

Dear Prof. Blaha,
Thank you a lot for your reply.




> Date: Tue, 10 Mar 2009 08:02:58 +0100
> From: pblaha at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] warning: !!! Struct file is not consistent with space group	found
> 
> 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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