You might try the attached MoS2-Ti.struct which was generated by
sgroup. Though, you will probably want to double-check it for example
in XCrySDen or VESTA to ensure that it still looks right.
The previous MoS2-Ti.struct that you sent stops with an error "STOP 2
missing" in "x symmetry" for me. However, if I take struct file that was
produced by sgroup, the initialization seems to finish fine. The exact
commands and output in a bash terminal are below (note: some of the
output that didn't seem relevant I cut out so that it could be posted
the mailing list):
username@computername:~/wiendata/MoS2-Ti$ ls -l
total 12
-rw-r--r-- 1 username username 8825 Jul 4 11:14 MoS2-Ti.struct
username@computername:~/wiendata/MoS2-Ti$ x nn
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about 1.d-5, 20)]
2
...
ATOM 22 Ti1 ATOM 9 S 2
RMT( 22)=2.07000 AND RMT( 9)=1.78000
SUMS TO 3.85000 LT. NN-DIST= 3.87254
STOP NN ENDS
0.288u 0.016s 0:01.48 19.5% 0+0k 0+720io 0pf+0w
username@computername:~/wiendata/MoS2-Ti$ x sgroup
0.005u 0.000s 0:00.00 0.0% 0+0k 0+24io 0pf+0w
username@computername:~/wiendata/MoS2-Ti$ x symmetry
SPACE GROUP DOES NOT CONTAIN INVERSION
STOP 2 missing
0.021u 0.010s 0:00.03 100.0% 0+0k 0+104io 0pf+0w'
username@computername:~/wiendata/MoS2-Ti$ cp MoS2-Ti.struct_sgroup
MoS2-Ti.struct
username@computername:~/wiendata/MoS2-Ti$ x symmetry
SPACE GROUP DOES NOT CONTAIN INVERSION
0.042u 0.007s 0:00.05 80.0% 0+0k 0+128io 0pf+0w
username@computername:~/wiendata/MoS2-Ti$ init_lapw -b
...
init_lapw finished ok
Kind Regards,
Gavin
WIEN2k user
On 7/4/2022 4:41 PM, delamora wrote:
Dear Gavin,
Thank you for your reply, but I still get the same problem;
In the last struct file I did the supercell and added the Ti atom, but
afterwards I did not calculated the Rmt.
Now in this struct I that I include here I did it and I get
Rmt Mo; 2.41, S; 1.78, Ti; 2.07
Then with "init" I get this message
--------------------
next is kgen
> kgen (17:33:38) forrtl: severe (24): end-of-file during read, unit
20, file /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
Image PC Routine Line Source
kgen 000000000045C74B Unknown Unknown Unknown
kgen 0000000000425E78 Unknown Unknown Unknown
kgen 00000000004047B5 MAIN__ 195 main.f
kgen 00000000004041B2 Unknown Unknown Unknown
libc-2.24.so 00001500989F3431 __libc_start_main Unknown Unknown
kgen 00000000004040AA Unknown Unknown Unknown
0.001u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/Programas/WIEN2k-19.1/kgen kgen.def failed
\n stop error \n
--------------------
or with the WIEN2k interface I still get a problem;
--------------------
> inputfiles for lapw1c/2c prepared, no inversion present (17:35:21)
next is kgen
forrtl: severe (24): end-of-file during read, unit 20, file
/home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
Image PC Routine Line Source
kgen 000000000045C74B Unknown Unknown Unknown
kgen 0000000000425E78 Unknown Unknown Unknown
kgen 00000000004047B5 MAIN__ 195 main.f
kgen 00000000004041B2 Unknown Unknown Unknown
libc-2.24.so 000014A887F27431 __libc_start_main Unknown Unknown
kgen 00000000004040AA Unknown Unknown Unknown
\n stop error \n
----------------------------------
I am using versions 19.1 and 21.1 with fedora
Cheers
Pablo
Title
H LATTICE,NONEQUIV.ATOMS: 22 156 P3m1
MODE OF CALC=RELA unit=ang
17.959965 17.959965 23.285215 90.000000 90.000000120.000000
ATOM -1: X=0.55555555 Y=0.77777778 Z=0.50000000
MULT= 3 ISPLIT= 8
-1: X=0.22222222 Y=0.77777777 Z=0.50000000
-1: X=0.22222223 Y=0.44444445 Z=0.50000000
Mo1 NPT= 781 R0=0.00001000 RMT= 2.31 Z: 42.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.00000000 Y=0.66666667 Z=0.00000000
MULT= 6 ISPLIT= 8
-2: X=0.33333333 Y=0.33333333 Z=0.00000000
-2: X=0.66666667 Y=0.00000000 Z=0.00000000
-2: X=0.33333333 Y=0.00000000 Z=0.00000000
-2: X=0.66666667 Y=0.66666667 Z=0.00000000
-2: X=0.00000000 Y=0.33333333 Z=0.00000000
Mo2 NPT= 781 R0=0.00001000 RMT= 2.31 Z: 42.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
Mo3 NPT= 781 R0=0.00001000 RMT= 2.31 Z: 42.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.22222222 Y=0.11111112 Z=0.50000000
MULT= 3 ISPLIT= 8
-4: X=0.88888888 Y=0.11111110 Z=0.50000000
-4: X=0.88888890 Y=0.77777778 Z=0.50000000
Mo4 NPT= 781 R0=0.00001000 RMT= 2.31 Z: 42.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -5: X=0.66666666 Y=0.33333334 Z=0.00000000
MULT= 1 ISPLIT= 4
Mo5 NPT= 781 R0=0.00001000 RMT= 2.31 Z: 42.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.88888888 Y=0.44444445 Z=0.50000000
MULT= 3 ISPLIT= 8
-6: X=0.55555555 Y=0.44444443 Z=0.50000000
-6: X=0.55555557 Y=0.11111112 Z=0.50000000
Mo6 NPT= 781 R0=0.00001000 RMT= 2.31 Z: 42.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -7: X=0.33333333 Y=0.66666667 Z=0.00000000
MULT= 1 ISPLIT= 4
Mo7 NPT= 781 R0=0.00001000 RMT= 2.31 Z: 42.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.55555555 Y=0.77777778 Z=0.87500000
MULT= 3 ISPLIT= 8
-8: X=0.22222222 Y=0.77777777 Z=0.87500000
-8: X=0.22222223 Y=0.44444445 Z=0.87500000
S 1 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -9: X=0.55555555 Y=0.77777778 Z=0.12500000
MULT= 3 ISPLIT= 8
-9: X=0.22222222 Y=0.77777777 Z=0.12500000
-9: X=0.22222223 Y=0.44444445 Z=0.12500000
S 2 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -10: X=0.00000000 Y=0.66666667 Z=0.37500000
MULT= 6 ISPLIT= 8
-10: X=0.33333333 Y=0.33333333 Z=0.37500000
-10: X=0.66666667 Y=0.00000000 Z=0.37500000
-10: X=0.33333333 Y=0.00000000 Z=0.37500000
-10: X=0.66666667 Y=0.66666667 Z=0.37500000
-10: X=0.00000000 Y=0.33333333 Z=0.37500000
S 3 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.55555555 Y=0.11111112 Z=0.87500000
MULT= 3 ISPLIT= 8
-11: X=0.88888888 Y=0.44444443 Z=0.87500000
-11: X=0.55555557 Y=0.44444445 Z=0.87500000
S 4 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
LOCAL ROT MATRIX: -0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -12: X=0.55555555 Y=0.11111112 Z=0.12500000
MULT= 3 ISPLIT= 8
-12: X=0.88888888 Y=0.44444443 Z=0.12500000
-12: X=0.55555557 Y=0.44444445 Z=0.12500000
S 5 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
LOCAL ROT MATRIX: -0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -13: X=0.00000000 Y=0.00000000 Z=0.37500000
MULT= 1 ISPLIT= 4
S 6 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.88888889 Y=0.11111112 Z=0.12500000
MULT= 3 ISPLIT= 8
-14: X=0.88888888 Y=0.77777777 Z=0.12500000
-14: X=0.22222223 Y=0.11111111 Z=0.12500000
S 7 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
LOCAL ROT MATRIX: -0.0000000 0.5000000 0.8660254
0.0000000-0.8660254 0.5000000
1.0000000 0.0000000 0.0000000
ATOM -15: X=0.33333333 Y=0.66666667 Z=0.62500000
MULT= 1 ISPLIT= 4
S 8 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.33333333 Y=0.00000000 Z=0.62500000
MULT= 6 ISPLIT= 8
-16: X=0.00000000 Y=0.33333333 Z=0.62500000
-16: X=0.66666667 Y=0.66666667 Z=0.62500000
-16: X=0.00000000 Y=0.66666667 Z=0.62500000
-16: X=0.66666667 Y=0.00000000 Z=0.62500000
-16: X=0.33333333 Y=0.33333333 Z=0.62500000
S 9 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.66666666 Y=0.33333334 Z=0.62500000
MULT= 1 ISPLIT= 4
S 10 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.88888888 Y=0.77777778 Z=0.87500000
MULT= 3 ISPLIT= 8
-18: X=0.22222222 Y=0.11111110 Z=0.87500000
-18: X=0.88888890 Y=0.11111112 Z=0.87500000
S 11 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
LOCAL ROT MATRIX: -0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -19: X=0.00000000 Y=0.00000000 Z=0.62500000
MULT= 1 ISPLIT= 4
S 12 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -20: X=0.33333333 Y=0.66666667 Z=0.37500000
MULT= 1 ISPLIT= 4
S 13 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -21: X=0.66666666 Y=0.33333334 Z=0.37500000
MULT= 1 ISPLIT= 4
S 14 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -22: X=0.33333333 Y=0.66666667 Z=0.20000000
MULT= 1 ISPLIT= 4
Ti1 NPT= 781 R0=0.00005000 RMT= 2.07 Z: 22.0
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
0-1 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
2
-1 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 1 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
5
1 0 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
6
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
