[Wien] Space group change during running x sgroup
Peeyush Kumar Kamlesh
peeyush.physik.rku at gmail.com
Fri Jul 24 08:26:13 CEST 2020
Dear Blaha Sir,
1. First I prepared a case.struct file with optimized lattice parameters,
having F43m spacegroup (216). Which F lattice. it is as follows:
----------------------------------------------------------
F LATTICE,NONEQUIV.ATOMS: 3 216_F-43m
MODE OF CALC=RELA unit=ang
13.647608 13.647608 13.647608 90.000000 90.000000 90.000000
ATOM 1: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
Rb NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 37.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 2
Zn NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 30.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Bi NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
24 NUMBER OF SYMMETRY OPERATIONS
------------------------------------------------------------------------------------
2. Then I created a supercell (1x1x1) using wien2k, having P lattice but
with the same space group. case_super .struct file is as follows:
-----------------------------------------------------------
P LATTICE,NONEQUIV. ATOMS 12
MODE OF CALC=RELA unit=ang
13.647608 13.647608 13.647608 90.000000 90.000000 90.000000
ATOM 1: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
Rb NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 37.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
And so on ................. till
ATOM 12: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
Bi NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
-------------------------------------------------------------
3. Then I copied case_super.struct to case.struct file and used the command
(phonopy --wien2k -d --dim="2 2 2" -c case.struct) to run phonopy with a
supercell of (2x2x2). its output is as follows:
---------------------------------------------------
_
_ __ | |__ ___ _ __ ___ _ __ _ _
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
2.7.0
Python version 3.8.4
Spglib version 1.15.1
Calculator interface: wien2k
Crystal structure was read from "RbZnBi.struct".
Unit of length: au
Displacements creation mode
Settings:
Supercell: [2 2 2]
Spacegroup: F-43m (216)
Use -v option to watch primitive cell, unit cell, and supercell structures.
Number of non-equivalent atoms in RbZnBi.structS-001.in: 40
Number of non-equivalent atoms in RbZnBi.structS-002.in: 38
Number of non-equivalent atoms in RbZnBi.structS-003.in: 40
"phonopy_disp.yaml" and supercells have been created.
Summary of calculation was written in "phonopy_disp.yaml".
_
___ _ __ __| |
/ _ \ '_ \ / _` |
| __/ | | | (_| |
\___|_| |_|\__,_|
------------------------------------------------------------------------
4. It is clear from the output that the space group is not changed. It
generates one file for a perfect supercell and 3 files (case-xxx.struct)
for supercells with displacements. case-xxx.struct is as follows:
---------------------------------------------------
Title
P LATTICE,NONEQUIV.ATOMS: 96
MODE OF CALC=RELA
27.295216 27.295216 27.295216 90.000000 90.000000 90.000000
ATOM -1: X=0.25073273 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Rb NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 37.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
And so on.........till
ATOM -96: X=0.50000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Bi NPT= 781 R0=0.00000500 RMT= 3.0000 Z: 83.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
--------------------------------------------------------------------------------------
5. Then I picked one of the case-xxx.struct files and put in another
directory for initialization and started step by step initialization. and
perform x nn: Which Shows following warning:
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
6. Then I tried to increase RMT up 3. It now shows the following message:
ERROR !!!!!!!!!!!!!!!
RMT( 1)=3.00000 AND RMT( 41)=3.00000
SUMS TO 6.00000 GT NNN-DIST= 5.89806
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
Please suggest What should I do? I shall be grateful to you!
Thanks and Regards
On Fri, Jul 24, 2020 at 1:53 AM Peeyush Kumar Kamlesh <
peeyush.physik.rku at gmail.com> wrote:
> Before that when I run the command x nn, it shows following error:
>
> WARNING: Mult not equal. PLEASE CHECK outputnn-file
> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>
> I have tried by putting different values for nn, but it is not changing.
>
> What will be its solution?
>
>
> On Fri, Jul 24, 2020 at 1:33 AM Peeyush Kumar Kamlesh <
> peeyush.physik.rku at gmail.com> wrote:
>
>> Dear Wien2k users,
>> Greetings!
>> I am working on XYZ half-Heusler compounds with space group no.-216. When
>> I do initialization of a struct file of a supercell. then output of x
>> sgroup shows some warning:
>>
>> warning: !!! Number of inequivalent atoms has changed. !!! Old value= 34
>> New value= 40 warning: !!! Bravais lattice has changed.
>> sgroup found: 35 (C m m 2) Note that shift vectors for this space group
>> are defined.
>> Bravais lattice: Orthorhombic C-base centred.
>> Kindly help me to solve the problem.
>>
>> Thank you!
>>
>
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