[Wien] antiferromagnetic problem

[Peter Blaha]

You have to "attach" a struct file, not just copy the text, because it
gets completely scrambled.

Anyway, it can't be correct. An anti ferromagnet must have "identical"
Cr atoms, only the spin is different.

But you have 3 different Cr atoms ?

Am 03.04.2011 10:13, schrieb pankaj srivastava:
> Respected Peter Blaha Sir,
>
> Can you solve my problem about the anti ferromagnetic Cr2S3. Since Cr2S3 is a semiconductor but after calculation band showing metallic .i have already change fliping of
> electron in Cr2S3.inst. but after many types of variation of flipping of electron in Cr2S3.inst each times showing metallic.However in the LCAO calculation Cr2S3 shows
> semiconductor.
>
> My second problem is "runafm_lapw" command not found in the terminal.
> i am using for scf calculation is runsp_lapw .
>
> i am showing struct file of Cr2S3.
>
> Cr2S3
> R LATTICE,NONEQUIV.ATOMS: 4148_R-3
> MODE OF CALC=RELA unit=ang
> 11.136538 11.136538 31.333561 90.000000 90.000000120.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 4
> Cr1 NPT= 781 R0=0.00005000 RMT= 2.3900 Z: 24.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT= 4
> Cr2 NPT= 781 R0=0.00005000 RMT= 2.3900 Z: 24.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.32900000 Y=0.32900000 Z=0.32900000
> MULT= 2 ISPLIT= 4
> -3: X=0.67100000 Y=0.67100000 Z=0.67100000
> Cr3 NPT= 781 R0=0.00005000 RMT= 2.3900 Z: 24.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.35199999 Y=0.98500000 Z=0.24950000
> MULT= 6 ISPLIT= 8
> -4: X=0.64800001 Y=0.01500000 Z=0.75050000
> -4: X=0.98500000 Y=0.24950000 Z=0.35199999
> -4: X=0.01500000 Y=0.75050000 Z=0.64800001
> -4: X=0.24950000 Y=0.35199999 Z=0.98500000
> -4: X=0.75050000 Y=0.64800001 Z=0.01500000
> S 4 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 16.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 6 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 1
> 0 0-1 0.00000000
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 2
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> -1 0 0 0.00000000
> 3
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1 0 0 0.00000000
> 4
> 0 0 1 0.00000000
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 5
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 6
>
>
>
> Pankaj Srivastava
> Research Scholar
> Deptt. of Physics
> Feroze Gandhi College
> Rae Bareli-229001
> <http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm@Middle?>
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------