[Wien] Error in MoS2 doped with Ti
Gavin Abo
gabo13279 at gmail.com
Mon Jul 4 23:01:29 CEST 2022
I suggest you address the errors from "x nn" first such as that for
"RMT( 22)=2.00000 AND RMT( 20)=2.10000". Using setrmt and accepting the
MoS2-Ti-3.struct_setrmt might fix that. Then, you might want to accept
the file from sgroup (e.g., cp MoS2-Ti-3.struct_sgroup
MoS2-Ti-3.struct). When I did that as shown below, it seemed to avoid
that error you reported from kgen:
username at computername:~/wiendata/MoS2-Ti-3$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_21.1 (Release 14/4/2021)
Note: WIEN2k 21.1 in use has been patched with
Makefile.orig-lapw2.patch, Makefile.orig.patch,
analyse_phonon_lapw.patch, calLa_Pre_elast.patch, nn.patch, qdmft.patch,
qtlpara_lapw.patch, and x_lapw.patch from
https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
username at computername:~/wiendata/MoS2-Ti-3$ ls -l
total 12
-rw-r--r-- 1 username username 8825 Jul 4 08:05 MoS2-Ti-3.struct
username at computername:~/wiendata/MoS2-Ti-3$ x nn
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about 1.d-5, 20)]
2
...
ERROR !!!!!!!!!!!!!!!
RMT( 22)=2.00000 AND RMT( 20)=2.10000
SUMS TO 4.10000 GT NNN-DIST= 4.07491
STOP NN ENDS
0.287u 0.019s 0:01.48 19.5% 0+0k 0+728io 0pf+0w
username at computername:~/wiendata/MoS2-Ti-3$ setrmt MoS2-Ti-3 -r 0
...
file MoS2-Ti-3.struct_setrmt generated
username at computername:~/wiendata/MoS2-Ti-3$ cp MoS2-Ti-3.struct_setrmt
MoS2-Ti-3.struct
username at computername:~/wiendata/MoS2-Ti-3$ x sgroup
0.006u 0.000s 0:00.00 0.0% 0+0k 0+24io 0pf+0w
username at computername:~/wiendata/MoS2-Ti-3$ cp MoS2-Ti-3.struct_sgroup
MoS2-Ti-3.struct
username at computername:~/wiendata/MoS2-Ti-3$ x symmetry
SPACE GROUP DOES NOT CONTAIN INVERSION
0.032u 0.004s 0:00.03 100.0% 0+0k 0+128io 0pf+0w
username at computername:~/wiendata/MoS2-Ti-3$ init_lapw -b
next is setrmt
next is nn
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about 1.d-5, 20)]
...
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
0.252u 0.012s 0:00.26 100.0% 0+0k 0+720io 0pf+0w
next is sgroup
> sgroup (14:38:11) 0.000u 0.006s 0:00.00 0.0% 0+0k 0+24io 0pf+0w
...
Number and name of space group: 156 (P 3 m 1)
next is symmetry
> symmetry (14:38:12) SPACE GROUP DOES NOT CONTAIN INVERSION
0.033u 0.007s 0:00.04 75.0% 0+0k 0+128io 0pf+0w
next is lstart
22 Atoms found: with labels Mo1 Mo2 Mo3 Mo4 Mo5 Mo6 Mo7 S 1 S
2 S 3 S 4 S 5 S 6 S 7 S 8 S 9 S 10 S 11 S 12 S 13 S 14 Ti1
generate atomic configuration for atom 1 : Mo1
...
generate atomic configuration for atom 22 : Ti1
SELECT XCPOT:
recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]
LDA [( 5)]
WC [(11) GGA of Wu-Cohen 2006]
PBESOL [(19) GGA of Perdew etal. 2008]
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to
select core state
STOP LSTART ENDS
atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
atom 3 has a large sphere , consider setting HDLOs and/or larger LVNS
atom 4 has a large sphere , consider setting HDLOs and/or larger LVNS
atom 5 has a large sphere , consider setting HDLOs and/or larger LVNS
atom 6 has a large sphere , consider setting HDLOs and/or larger LVNS
atom 7 has a large sphere , consider setting HDLOs and/or larger LVNS
> inputfiles prepared (14:38:20)
inputfiles prepared
inversion is NOT present
> inputfiles for lapw1c/2c prepared, no inversion present (14:38:20)
next is kgen
6 symmetry operations without inversion
inversion added (non-spinpolarized non-so calculation)
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
length of reciprocal lattice vectors: 0.404 0.404 0.270 11.440
11.440 7.641
94 k-points generated, ndiv= 11 11 7
STOP KGEN ENDS
next is dstart
> dstart -c -p > & .mist (14:38:21) running dstart in single mode
STOP DSTART ENDS
46.329u 0.129s 0:46.46 99.9% 0+0k 0+23584io 0pf+0w
-----> new MoS2-Ti-3.in0 generated
init_lapw finished ok
Kind Regards,
Gavin
WIEN2k user
On 7/4/2022 1:21 PM, delamora wrote:
> Dear Wien community,
> I am trying to dope MoS2 which is
> -------------------
> SG 194
> a,b,c = 3.168, 3.168, 12.322
> 90, 90, 120
> Mo: 1/3, 2/3, 1/4
> S: 1/3, 2/3, 0.625
> -------------------
> I make a 3x3x1 supercell and add a Ti atom at 8/9, 1/9, 0.95
> With "sgroup" the SG=156 P3m1 (file attached)
> and when I initiate the initiation stops with;
> ---------------------
> atom 4 has a large sphere , consider setting HDLOs and/or larger LVNS
> atom 5 has a large sphere , consider setting HDLOs and/or larger LVNS
> atom 6 has a large sphere , consider setting HDLOs and/or larger LVNS
> atom 7 has a large sphere , consider setting HDLOs and/or larger LVNS
> > inputfiles prepared (14:01:54)
> inputfiles prepared
> inversion is NOT present
> > inputfiles for lapw1c/2c prepared, no inversion present (14:01:54)
> 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 000014B1973D0431 __libc_start_main Unknown Unknown
> kgen 00000000004040AA Unknown Unknown Unknown
> \n stop error \n
> ----------------------------------
> and the struct file is cut at:
> ---------------------------------
> MULT= 3 ISPLIT= 8
> -12: X=0.55555555 Y=0.77777777 Z=0.92500000
> -12: X=0.22222223 Y=0.77777778 Z=0.92500000
> 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
> -------------------
> and there is no error file
>
> I appreciate your comments
>
> Pablo
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