I took your attached Nb2Se3_all_min_initial.struct at [1], kept the
structure the same but swapped the lattice angles (beta<->gamma),
lattice constants (b<->c), and atomic positions (y<->z) in StructGen of
w2web and generated the new symmetry operations for it with "x symmetry"
which gave the attached Nb2Se3_all_min.struct following the advice at:
https://www.mail-archive.com/[email protected]/msg12124.html
<https://urldefense.com/v3/__https://www.mail-archive.com/[email protected]/msg12124.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bvcYwvi9Q$>
I then ran the 4D "x optimize" on it using WIEN2k 19.2 as given below.
I'm not able to reproduce what you have described as instead it looks
like the "x optimize" script changes the gamma angle just fine from the
original 104.153240 degrees to other angles such as 102.070175 and
106.236305 in some of the .struct files.
username@computername:~/wiendata/Nb2Se3_all_min$ ls
Nb2Se3_all_min.struct
username@computername:~/wiendata/Nb2Se3_all_min$ x optimize
********************************************
GENERATES STRUCT-FILES AND optimize.job
PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES:
[1] VARY VOLUME with CONSTANT RATIO A:B:C
[2] VARY C/A RATIO with CONSTANT VOLUME (tetr and hex lattices)
[3] VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
[4] VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)
[5] VARY A and C (2D-case) (tetragonal or hexagonal lattice)
[6] VARY A, B and C (3D-case) (orthorhombic lattice)
[7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice)
[8] VARY C/A RATIO and VOLUME (2D-case) (tetr and hex lattices)
********************************************
7
***************************************************
Generating Nb2Se3_all_min_initial.struct
next time this file will be used as template unless you remove it
explicitly.
***************************************************
number of structures: 15, 81 (3x3x3x3), 256 (4x4x4x4)
15
PLEASE enter a percentage change of a
2
Nb2Se3_all_min_mon____1.00.struct
12.153492 17.398148 6.478929104.153240
Nb2Se3_all_min_mon____2.00.struct
12.401522 17.398148 6.478929104.153240
Nb2Se3_all_min_mon____3.00.struct
12.649552 17.398148 6.478929104.153240
Nb2Se3_all_min_mon____4.00.struct
12.401522 17.050185 6.478929104.153240
Nb2Se3_all_min_mon____5.00.struct
12.401522 17.746111 6.478929104.153240
Nb2Se3_all_min_mon____6.00.struct
12.401522 17.398148 6.349350104.153240
Nb2Se3_all_min_mon____7.00.struct
12.401522 17.398148 6.608508104.153240
Nb2Se3_all_min_mon____8.00.struct
12.153492 17.050185 6.478929104.153240
Nb2Se3_all_min_mon____9.00.struct
12.153492 17.398148 6.349350104.153240
Nb2Se3_all_min_mon___10.00.struct
12.401522 17.050185 6.349350104.153240
Nb2Se3_all_min_mon___11.00.struct
12.401522 17.398148 6.478929102.070175
Nb2Se3_all_min_mon___12.00.struct
12.401522 17.398148 6.478929106.236305
Nb2Se3_all_min_mon___13.00.struct
12.153492 17.398148 6.478929102.070175
Nb2Se3_all_min_mon___14.00.struct
12.401522 17.050185 6.478929102.070175
Nb2Se3_all_min_mon___15.00.struct
12.401522 17.398148 6.349350102.070175
Now run optimize.job
0.0u 0.0s 0:09.80 0.0% 0+0k 0+264io 0pf+0w
username@computername:~/wiendata/Nb2Se3_all_min$ awk 'FNR==4 {print
FILENAME, substr($5, length($5)-9, length($5))}' *.struct
Nb2Se3_all_min_initial.struct 104.153240
Nb2Se3_all_min_mon___10.00.struct 104.153240
Nb2Se3_all_min_mon____1.00.struct 104.153240
Nb2Se3_all_min_mon___11.00.struct 102.070175
Nb2Se3_all_min_mon___12.00.struct 106.236305
Nb2Se3_all_min_mon___13.00.struct 102.070175
Nb2Se3_all_min_mon___14.00.struct 102.070175
Nb2Se3_all_min_mon___15.00.struct 102.070175
Nb2Se3_all_min_mon____2.00.struct 104.153240
Nb2Se3_all_min_mon____3.00.struct 104.153240
Nb2Se3_all_min_mon____4.00.struct 104.153240
Nb2Se3_all_min_mon____5.00.struct 104.153240
Nb2Se3_all_min_mon____6.00.struct 104.153240
Nb2Se3_all_min_mon____7.00.struct 104.153240
Nb2Se3_all_min_mon____8.00.struct 104.153240
Nb2Se3_all_min_mon____9.00.struct 104.153240
Nb2Se3_all_min.struct 104.153240
[1]
https://www.mail-archive.com/[email protected]/msg20403.html
On 8/24/2020 11:25 AM, shamik chakrabarti wrote:
Dear Prof. Laurence Marks Sir,
I have changed the atomic
coordinates & reduced the symmetry to 1_P with the help of the Bilbao
crystallographic server. The calculation is still running & 3
structures are already generated without showing any error. However,
the value of Gamma is still not changing. Why so?
Thanks & Regards,
On Mon, 24 Aug 2020 at 18:03, Laurence Marks <[email protected]
<mailto:[email protected]>> wrote:
You have to also change the positions, and symmetry of course!
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think
what nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
On Mon, Aug 24, 2020, 07:29 shamik chakrabarti
<[email protected] <mailto:[email protected]>> wrote:
Dear Prof. Gavin,
If I change a to b, b to c & c to a to
make alpha to beta, beta to gamma & gamma to alpha the
produced structure shows unphysical RMTs for all the atoms.: 1
for Nb & 0.51 for Se. What to do?
with regards,
On Mon, 24 Aug 2020 at 16:07, Gavin Abo <[email protected]
<mailto:[email protected]>> wrote:
The 4D is option 7 [
https://www.mail-archive.com/[email protected]/msg04931.html
<https://urldefense.com/v3/__https://www.mail-archive.com/[email protected]/msg04931.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bvLE6WOCw$>
,
https://www.mail-archive.com/[email protected]/msg14255.html
<https://urldefense.com/v3/__https://www.mail-archive.com/[email protected]/msg14255.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6btgMniYYw$>
]:
[7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice)
I think that only worked correctly when the gamma angle
was the one that was greater than 90 (e.g., in your case
it would likely need to be alpha=90 degrees, beta = 90
degrees, Gamma=104.15 degrees), refer to:
https://www.mail-archive.com/[email protected]/msg12124.html
<https://urldefense.com/v3/__https://www.mail-archive.com/[email protected]/msg12124.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bvcYwvi9Q$>
On 8/23/2020 11:42 AM, shamik chakrabarti wrote:
Dear wien2k users,
During 4D optimization of a
monoclinic system (file attached) I have obtained an
error as described below;
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : -4.50517
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000
'FERMI' - ENERGY OF UPPER BOUND :3003.00451
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 112.00000
'FERMI' - ADD 112.00000
'FERMI' - SOS
0.0000.0000.0000.0000.0000.0000.0000.0000.0003.156
'FERMI' - NOS
**************************************************
What is the meaning of this error & how to get out of it?
I have two more queries:
(1) During 4D optimization, I am also expecting the
change in the value of Gamma, but it remains the same
along with all structures produced by x optimize & also
in the case_default.struct the Gamma is not changing. why so?
(2) In my structure, I have alpha=90 degree, beta =
104.15 degrees, Gamma=90 degree. Whether the code will
change the beta of my structure or I have to change the
lattice parameter a to b, b to c & c to a to produce
alpha to beta, beta to gamma & gamma to alpha?
Looking forward to your reply in this regard. Thanks in
advance.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
Nb2Se3_all_min
P LATTICE,NONEQUIV.ATOMS: 5 11_P21/m
MODE OF CALC=RELA unit=ang
12.401522 17.398148 6.478929 90.000000 90.000000104.153240
ATOM -1: X=0.11322902 Y=0.63526798 Z=0.75000000
MULT= 2 ISPLIT= 8
-1: X=0.88677098 Y=0.36473202 Z=0.25000000
Nb NPT= 781 R0=0.00001000 RMT= 2.2300 Z: 41.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.31659299 Y=0.00151182 Z=0.75000000
MULT= 2 ISPLIT= 8
-2: X=0.68340701 Y=0.99848818 Z=0.25000000
Nb NPT= 781 R0=0.00001000 RMT= 2.2300 Z: 41.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.02143828 Y=0.84229770 Z=0.25000000
MULT= 2 ISPLIT= 8
-3: X=0.97856172 Y=0.15770230 Z=0.75000000
Se NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 34.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.27649227 Y=0.48621349 Z=0.25000000
MULT= 2 ISPLIT= 8
-4: X=0.72350773 Y=0.51378651 Z=0.75000000
Se NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 34.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.47586327 Y=0.20591956 Z=0.25000000
MULT= 2 ISPLIT= 8
-5: X=0.52413673 Y=0.79408044 Z=0.75000000
Se NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 34.000
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
-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
-1 0 0 0.00000000
0-1 0-0.00000000
0 0 1 0.50000000
3
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.50000000
4
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