[Wien] Inconsistency in kgen

[巴拉比]

Dear wien2k developers and users,


I am using wien2k 23.2 and working with CaFe2As2 structure which has I4/mmm symmetry. I am trying to generate klist using kgen. The kgen has several mode: 


the 1st mode is to specify k-mesh density


NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)
-1
 length of reciprocal lattice vectors (bohr^-1):   0.898   0.898   1.203
  Specify density of k-mesh in bohr^-1:
0.2
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
0
          17  k-points generated, ndiv=           5           5           7
 delta-K (bohr^-1):     0.1796    0.1796    0.1719
KGEN ENDS
0.004u 0.016s 1:03.31 0.0%      0+0k 0+88io 0pf+0w



As you can see, the ndiv=5 5 7


The 2nd mode is to specify number of k points


NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)
1000
 length of reciprocal lattice vectors (bohr^-1):   0.898   0.898   1.203
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
0
         102  k-points generated, ndiv=          10          10          10
 delta-K (bohr^-1):     0.0898    0.0898    0.1203
KGEN ENDS
0.026u 0.003s 0:09.41 0.2%      0+0k 0+344io 0pf+0w



as you can see unlike -1 mode, the ndiv=10 10 10 which is even.


The 3rd mode is to specify ndiv explicitly, and here comes the problem


NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)
0
 length of reciprocal lattice vectors (bohr^-1):   0.898   0.898   1.203
  Specify 3 mesh-divisions (n1,n2,n3):
5,5,7
 Lattice symmetry requires equal mesh in x and z direction
  Specify 3 mesh-divisions (n1,n2,n3):



If I set ndiv as 5 5 7 as -1 mode. It just does not work. kgen insists equal mesh on x and z. So I must input even ndiv like 5 5 5.


So the current issue is why the ndiv obtained with the -1 mode in kgen is not uniform for the CaFe2As2 system, whereas ndiv obtained with the k-point mode is uniform, and using the 0 mode, it's impossible to set non-uniform ndiv at all？


finally, I am attaching the struct file of CaFe2As2 as below


blebleble                                                                      
B   LATTICE,NONEQUIV.ATOMS:  3 139 I4/mmm                                      
             RELA                                                              
  7.383336  7.383336 21.922849 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Ca1        NPT=  781  R0=0.00005000 RMT= 2.50000     Z: 20.0                   
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=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.50000000 Z=0.25000000
Fe1        NPT=  781  R0=0.00005000 RMT= 2.28        Z: 26.0                   
LOCAL ROT MATRIX:    0.7071068-0.7071068 0.0000000
                     0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.63490625
          MULT= 2          ISPLIT=-2
      -3: X=0.00000000 Y=0.00000000 Z=0.36509375
As1        NPT=  781  R0=0.00005000 RMT= 2.17        Z: 33.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  16      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       2
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
       3
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       4
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       5
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       6
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       7
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       8
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       9
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      10
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      11
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      12
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      13
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      14
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      15
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      16





best regards





 
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