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 ________________________________ 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@computername:~/wiendata/MoS2-Ti-3$ cat $WIENROOT/WIEN2k_VERSION WIEN2k_21.1 (Release 14/4/2021) Note: WIEN2k 21.1 in use has been patched with Makefile.orig-lapw2.patch, Makefile.orig.patch, analyse_phonon_lapw.patch, calLa_Pre_elast.patch, nn.patch, qdmft.patch, qtlpara_lapw.patch, and x_lapw.patch from https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1 username@computername:~/wiendata/MoS2-Ti-3$ ls -l total 12 -rw-r--r-- 1 username username 8825 Jul 4 08:05 MoS2-Ti-3.struct username@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@computername:~/wiendata/MoS2-Ti-3$ setrmt MoS2-Ti-3 -r 0 ... file MoS2-Ti-3.struct_setrmt generated username@computername:~/wiendata/MoS2-Ti-3$ cp MoS2-Ti-3.struct_setrmt MoS2-Ti-3.struct username@computername:~/wiendata/MoS2-Ti-3$ x sgroup 0.006u 0.000s 0:00.00 0.0% 0+0k 0+24io 0pf+0w username@computername:~/wiendata/MoS2-Ti-3$ cp MoS2-Ti-3.struct_sgroup MoS2-Ti-3.struct username@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@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
MoS2-Ti.struct
Description: MoS2-Ti.struct
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