Re: [Wien] why the extremely small RMT occurs in the unit cell?

2014-09-23 Thread Bing Zhou 
Dear Peter,
Many thanks!
Best wishes,
Bing


On Tue, 9/23/14, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:

 Subject: Re: [Wien] why the extremely small RMT occurs in the unit cell?
 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
 Received: Tuesday, September 23, 2014, 1:42 PM
 
 This is a rhombohedral
 structure !!! The most common problems are:
 
 For Lattice parameters you
 need to specify the   HEXAGONAL a,a,c
      atomic coordinates you need to
 put them in   RHOMBOHEDRAL coordinates
 
 You won't find this
 information in a single exp. paper, because
 nobody mixes
 the information like that. Read
 the UG how to convert from H to R coordinates.
 
 Just count the number of atoms
 in your cell. For instance I see
 6 Zn
 atoms
 6 Cl atoms, ... so this can hardly
 make Zn3 B7O13 Cl1
 and similar for B and O
 
 Am
 22.09.2014 18:17, schrieb Bing Zhou:
 
 Dear all,
  I am puzzled by the extremely
 small RMT in the following unit cell, did I do something
 wrong?  could you please check the case.struct and help me
 out?
  Thanks!
 
 Bing
 
  Mi et al,
 Zn3B7O13Cl
 
 R   LATTICE,NONEQUIV.ATOMS: 10161_R3c
  MODE OF CALC=RELA unit=bohr
    16.133071 16.133071 39.624719
 90.00 90.00120.00
  ATOM 
 -1: X=0.14634999 Y=0.29415000 Z=0.3270
             MULT= 6         
 ISPLIT= 8
  ATOM  -1:X= 0.29415000
 Y=0.3270 Z=0.14634999
  ATOM  -1:X=
 0.64634999 Y=0.8270 Z=0.79415000
 
 ATOM  -1:X= 0.3270 Y=0.14634999 Z=0.29415000
  ATOM  -1:X= 0.8270 Y=0.79415000
 Z=0.64634999
  ATOM  -1:X= 0.79415000
 Y=0.64634999 Z=0.8270
  Zn     
    NPT=  781  R0=0.5000 RMT=   
 1.3400   Z: 30.0
  LOCAL ROT
 MATRIX:    1.000 0.000 0.000
                    
    0.000 1.000 0.000
                    
    0.000 0.000 1.000
  ATOM  -2: X=0. Y=0.
 Z=0.2667
             MULT= 6 
         ISPLIT= 8
  ATOM  -2:X=
 0. Y=0.2667 Z=0.
 
 ATOM  -2:X= 0.5000 Y=0.7667 Z=0.5000
  ATOM  -2:X= 0.2667 Y=0.
 Z=0.
  ATOM  -2:X= 0.7667
 Y=0.5000 Z=0.5000
  ATOM  -2:X=
 0.5000 Y=0.5000 Z=0.7667
 
 Cl         NPT=  781  R0=0.0001 RMT= 
   1.2200   Z: 17.0
  LOCAL
 ROT MATRIX:    1.000 0.000 0.000
                    
    0.000 1.000 0.000
                    
    0.000 0.000 1.000
  ATOM  -3: X=0.16450001 Y=0.8347
 Z=0.0831
             MULT= 6 
         ISPLIT= 8
  ATOM  -3:X=
 0.8347 Y=0.0831 Z=0.16450001
 
 ATOM  -3:X= 0.66450001 Y=0.5831 Z=0.3347
  ATOM  -3:X= 0.0831 Y=0.16450001
 Z=0.8347
  ATOM  -3:X= 0.5831
 Y=0.3347 Z=0.66450001
  ATOM  -3:X=
 0.3347 Y=0.66450001 Z=0.5831
 
 B          NPT=  781  R0=0.0001 RMT=   
 0.3700   Z:  5.0
  LOCAL ROT
 MATRIX:    1.000 0.000 0.000
                    
    0.000 1.000 0.000
                    
    0.000 0.000 1.000
  ATOM  -4: X=0.10220001 Y=0.8975
 Z=0.9712
             MULT= 6 
         ISPLIT= 8
  ATOM  -4:X=
 0.8975 Y=0.9712 Z=0.10220001
 
 ATOM  -4:X= 0.60220001 Y=0.4712 Z=0.3975
  ATOM  -4:X= 0.9712 Y=0.10220001
 Z=0.8975
  ATOM  -4:X= 0.4712
 Y=0.3975 Z=0.60220001
  ATOM  -4:X=
 0.3975 Y=0.60220001 Z=0.4712
 
 B          NPT=  781  R0=0.0001 RMT=   
 0.3700   Z:  5.0
  LOCAL ROT
 MATRIX:    1.000 0.000 0.000
                    
    0.000 1.000 0.000
                    
    0.000 0.000 1.000
  ATOM  -5: X=0. Y=0.
 Z=0.1017
             MULT= 6 
         ISPLIT= 8
  ATOM  -5:X=
 0. Y=0.1017 Z=0.
 
 ATOM  -5:X= 0.5000 Y=0.6017 Z=0.5000
  ATOM  -5:X= 0.1017 Y=0.
 Z=0.
  ATOM  -5:X= 0.6017
 Y=0.5000 Z=0.5000
  ATOM  -5:X=
 0.5000 Y=0.5000 Z=0.6017
 
 B          NPT=  781  R0=0.0001 RMT=   
 0.3700   Z:  5.0
  LOCAL ROT
 MATRIX:    1.000 0.000 0.000
                    
    0.000 1.000 0.000
                    
    0.000 0.000 1.000
  ATOM  -6: X=0. Y=0.
 Z=0.9891
             MULT= 6 
         ISPLIT= 8
  ATOM  -6:X=
 0. Y=0.9891 Z=0.
 
 ATOM  -6:X= 0.5000 Y=0.4891 Z=0.5000
  ATOM  -6:X= 0.9891 Y=0.
 Z=0.
  ATOM  -6:X= 0.4891
 Y=0.5000 Z=0.5000
  ATOM  -6:X=
 0.5000 Y=0.5000 Z=0.4891
 
 O          NPT=  781  R0=0.0001 RMT=   
 0.0900   Z:  8.0
  LOCAL ROT
 MATRIX:    1.000 0.000 0.000
                    
    0.000 1.000 0.000
                    
    0.000 0.000 1.000
  ATOM  -7: X=0.8396 Y=0.9997
 Z=0.1050
             MULT= 6 
         ISPLIT= 8
  ATOM  -7:X=
 0.9997 Y=0.1050 Z=0.8396
 
 ATOM  -7:X= 0.3396 Y=0.6050 Z=0.4997
  ATOM  -7:X= 0.1050 Y

Re: [Wien] why the extremely small RMT occurs in the unit cell?

2014-09-22 Thread Peter Blaha 

This is a rhombohedral structure !!! The most common problems are:

For Lattice parameters you need to specify the   HEXAGONAL a,a,c
atomic coordinates you need to put them in   RHOMBOHEDRAL coordinates

You won't find this information in a single exp. paper, because nobody mixes
the information like that. Read the UG how to convert from H to R coordinates.

Just count the number of atoms in your cell. For instance I see
6 Zn atoms
6 Cl atoms, ... so this can hardly make Zn3 B7O13 Cl1
and similar for B and O

Am 22.09.2014 18:17, schrieb Bing Zhou:

Dear all,
I am puzzled by the extremely small RMT in the following unit cell, did I do 
something wrong?  could you please check the case.struct and help me out?
Thanks!
Bing

Mi et al, Zn3B7O13Cl
R   LATTICE,NONEQUIV.ATOMS: 10161_R3c
MODE OF CALC=RELA unit=bohr
  16.133071 16.133071 39.624719 90.00 90.00120.00
ATOM  -1: X=0.14634999 Y=0.29415000 Z=0.3270
   MULT= 6  ISPLIT= 8
ATOM  -1:X= 0.29415000 Y=0.3270 Z=0.14634999
ATOM  -1:X= 0.64634999 Y=0.8270 Z=0.79415000
ATOM  -1:X= 0.3270 Y=0.14634999 Z=0.29415000
ATOM  -1:X= 0.8270 Y=0.79415000 Z=0.64634999
ATOM  -1:X= 0.79415000 Y=0.64634999 Z=0.8270
Zn NPT=  781  R0=0.5000 RMT=1.3400   Z: 30.0
LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM  -2: X=0. Y=0. Z=0.2667
   MULT= 6  ISPLIT= 8
ATOM  -2:X= 0. Y=0.2667 Z=0.
ATOM  -2:X= 0.5000 Y=0.7667 Z=0.5000
ATOM  -2:X= 0.2667 Y=0. Z=0.
ATOM  -2:X= 0.7667 Y=0.5000 Z=0.5000
ATOM  -2:X= 0.5000 Y=0.5000 Z=0.7667
Cl NPT=  781  R0=0.0001 RMT=1.2200   Z: 17.0
LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM  -3: X=0.16450001 Y=0.8347 Z=0.0831
   MULT= 6  ISPLIT= 8
ATOM  -3:X= 0.8347 Y=0.0831 Z=0.16450001
ATOM  -3:X= 0.66450001 Y=0.5831 Z=0.3347
ATOM  -3:X= 0.0831 Y=0.16450001 Z=0.8347
ATOM  -3:X= 0.5831 Y=0.3347 Z=0.66450001
ATOM  -3:X= 0.3347 Y=0.66450001 Z=0.5831
B  NPT=  781  R0=0.0001 RMT=0.3700   Z:  5.0
LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM  -4: X=0.10220001 Y=0.8975 Z=0.9712
   MULT= 6  ISPLIT= 8
ATOM  -4:X= 0.8975 Y=0.9712 Z=0.10220001
ATOM  -4:X= 0.60220001 Y=0.4712 Z=0.3975
ATOM  -4:X= 0.9712 Y=0.10220001 Z=0.8975
ATOM  -4:X= 0.4712 Y=0.3975 Z=0.60220001
ATOM  -4:X= 0.3975 Y=0.60220001 Z=0.4712
B  NPT=  781  R0=0.0001 RMT=0.3700   Z:  5.0
LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM  -5: X=0. Y=0. Z=0.1017
   MULT= 6  ISPLIT= 8
ATOM  -5:X= 0. Y=0.1017 Z=0.
ATOM  -5:X= 0.5000 Y=0.6017 Z=0.5000
ATOM  -5:X= 0.1017 Y=0. Z=0.
ATOM  -5:X= 0.6017 Y=0.5000 Z=0.5000
ATOM  -5:X= 0.5000 Y=0.5000 Z=0.6017
B  NPT=  781  R0=0.0001 RMT=0.3700   Z:  5.0
LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM  -6: X=0. Y=0. Z=0.9891
   MULT= 6  ISPLIT= 8
ATOM  -6:X= 0. Y=0.9891 Z=0.
ATOM  -6:X= 0.5000 Y=0.4891 Z=0.5000
ATOM  -6:X= 0.9891 Y=0. Z=0.
ATOM  -6:X= 0.4891 Y=0.5000 Z=0.5000
ATOM  -6:X= 0.5000 Y=0.5000 Z=0.4891
O  NPT=  781  R0=0.0001 RMT=0.0900   Z:  8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM  -7: X=0.8396 Y=0.9997 Z=0.1050
   MULT= 6  ISPLIT= 8
ATOM  -7:X= 0.9997 Y=0.1050 Z=0.8396
ATOM  -7:X= 0.3396 Y=0.6050 Z=0.4997
ATOM  -7:X= 0.1050 Y=0.8396 Z=0.9997
ATOM  -7:X= 0.6050 Y=0.4997 Z=0.3396
ATOM  -7:X= 0.4997 Y=0.3396 Z=0.6050
O  NPT=  781  R0=0.0001 RMT=0.0900   Z:  8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM  -8: X=0.2914 Y=0.2633 Z=0.9639
   MULT= 6  ISPLIT= 8
ATOM  -8:X= 0.2633 Y=0.9639 Z=0.2914
ATOM  -8:X= 0.7914 Y=0.4639 Z=0.7633
ATOM  -8:X= 0.9639 Y=0.2914 Z=0.2633
ATOM  -8:X= 0.4639 Y=0.7633