Dear Stefan sir,<br> Thank you for your reply sir. But i have some doubt, in the initialization process it is giving error like shown below, after this initializing (error) can i run instgen_lapw and accept the new case.inst file and i can proceed for further calculations.<br>
<br>i have proceded as follows while initialization, is there any mistakes while accepting the the new file, and moreover it will ask continue with symmetry (old case.struct) or use/edit super.struct_sgroup ? (c/e), -----> continue with lstart or edit the super.struct_st file (c/e/x), -----> continue with kgen or edit the super.inst file and rerun lstart (c/e)<br>
e, every time do i have to accept the new files every time.<br><br>init_lapw as follows: <br><br>NN ENDS<br>0.4u 0.0s 0:02.06 20.8% 0+0k 0+712io 0pf+0w<br>-----> check in super.outputnn for overlapping spheres, <br>
coordination and nearest neighbor distances<br>-----> continue with sgroup or edit the super.struct file (c/e)<br>c<br>> sgroup (16:17:52) warning: No literal name specified for atom 2.<br> Using Z value as identifier.<br>
warning: No literal name specified for atom 2.<br> Using Z value as identifier.<br>warning: No literal name specified for atom 2.<br> Using Z value as identifier.<br>0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w<br>
Names of point group: mm2 mm2 C2v<br> Names of point group: mm2 mm2 C2v<br> Names of point group: mm2 mm2 C2v<br> Names of point group: mm2 mm2 C2v<br> Names of point group: mm2 mm2 C2v<br>
Names of point group: mm2 mm2 C2v<br> Names of point group: mm2 mm2 C2v<br> Names of point group: mm2 mm2 C2v<br> Names of point group: mm2 mm2 C2v<br> Names of point group: mm2 mm2 C2v<br>
Number and name of space group: 65 (C m m m)<br>-----> check in super.outputsgroup for proper symmetry, compare<br> with your struct file and later with super.outputs<br> sgroup has also produced a new struct file based on your old one.<br>
If you see warnings above, consider to use the newly generated <br> struct file, which you can view (edit) now.<br>-----> continue with symmetry (old case.struct) or use/edit super.struct_sgroup ? (c/e)<br>
c<br>> symmetry (16:18:40) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+64io 0pf+0w<br>-----> check in super.outputs the symmetry operations, <br> the point symmetries and compare with results from sgroup<br>-----> continue with lstart or edit the super.struct_st file (c/e/x)<br>
c<br> CREATE A NEW super.inst FILE with PROPER ATOMS<br> Eventually specify switches for instgen_lapw (or press ENTER): <br> -up (default) -dn -nm (non-magnetic) -ask <br>-nm<br> 9 Atoms found: <br>> lstart (16:18:48) SELECT XCPOT:<br>
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)<br> 5: LSDA<br> 11: WC-GGA (Wu-Cohen 2006)<br> 19: PBEsol-GGA (Perdew etal. 2008)<br>5<br> SELECT ENERGY to separate core and valence states:<br>
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<br> ALTERNATIVELY: specify charge localization<br> (between 0.97 and 1.0) to select core state<br>-6.0<br> NUMBER OF ELECTRONS NE IZ 29.0000000000000 28<br>
NUMBER OF ELECTRONS NE IZ 32.0000000000000 28<br>LSTART ENDS<br>0.9u 0.0s 0:04.84 20.8% 0+0k 0+3120io 0pf+0w<br>ERROR !!! nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 2 9.999999974752427E-007<br>
You have to change your atomic configuration in super.inst <br>ERROR !!! NUMBER OF ELECTRONS NE IZ 29.0000000000000 28 NUMBER OF ELECTRONS NE IZ 32.0000000000000 28<br>You have to change your atomic configuration in super.inst or Z in super.struct <br>
-----> continue with kgen or edit the super.inst file and rerun lstart (c/e)<br>e<br> An old super.inst file is present. Do you want to overwrite it (N/y)<br>y<br> CREATE A NEW super.inst FILE with PROPER ATOMS<br> Eventually specify switches for instgen_lapw (or press ENTER): <br>
-up (default) -dn -nm (non-magnetic) -ask <br>-nm<br> 9 Atoms found: <br>> lstart (16:19:03) SELECT XCPOT:<br> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)<br> 5: LSDA<br> 11: WC-GGA (Wu-Cohen 2006)<br>
19: PBEsol-GGA (Perdew etal. 2008)<br>5<br> SELECT ENERGY to separate core and valence states:<br> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<br> ALTERNATIVELY: specify charge localization<br>
(between 0.97 and 1.0) to select core state<br>-6.0<br> NUMBER OF ELECTRONS NE IZ 29.0000000000000 28<br> NUMBER OF ELECTRONS NE IZ 32.0000000000000 28<br>LSTART ENDS<br>0.9u 0.0s 0:04.36 23.1% 0+0k 0+2960io 0pf+0w<br>
ERROR !!! nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 2 9.999999974752427E-007<br>You have to change your atomic configuration in super.inst <br>ERROR !!! NUMBER OF ELECTRONS NE IZ 29.0000000000000 28 NUMBER OF ELECTRONS NE IZ 32.0000000000000 28<br>
You have to change your atomic configuration in super.inst or Z in super.struct <br>-----> continue with kgen or edit the super.inst file and rerun lstart (c/e)<br>c<br>-----> in super.in1_st select RKmax ( usually 5.0 - 9.0 )<br>
-----> in super.in2_st select LM's, GMAX and Fermi-Energy method<br>> inputfiles prepared (16:19:17) <br>> kgen (16:19:17) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>
100<br> length of reciprocal lattice vectors: 0.814 0.814 0.813 4.645 4.645 4.635<br> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)<br>0<br> 21 k-points generated, ndiv= 4 4 4<br>
KGEN ENDS<br>0.0u 0.0s 0:02.91 0.0% 0+0k 0+56io 0pf+0w<br>-----> check in super.klist number of generated K-points<br>-----> continue with dstart or execute kgen again or exit (c/e/x)<br>c<br>> dstart (16:19:23) forrtl: severe (24): end-of-file during read, unit 81, file /home/workstation2/compounds/YbNiGe3/super/chk/super/super.rsp<br>
Image PC Routine Line Source <br>dstart 00000000004BBF1D Unknown Unknown Unknown<br>dstart 00000000004BAA25 Unknown Unknown Unknown<br>
dstart 0000000000468270 Unknown Unknown Unknown<br>dstart 000000000043094A Unknown Unknown Unknown<br>dstart 0000000000430140 Unknown Unknown Unknown<br>
dstart 0000000000444E4C Unknown Unknown Unknown<br>dstart 000000000040F333 init_ 96 init.f<br>dstart 000000000040E22D MAIN__ 9 dstart.f<br>
dstart 00000000004035DC Unknown Unknown Unknown<br>libc.so.6 00002B7E2AC9776D Unknown Unknown Unknown<br>dstart 00000000004034D9 Unknown Unknown Unknown<br>
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w<br>error: command /home/workstation2/wien2k/dstart dstart.def failed<br><br> stop error<br> <br><br>Please help me regarding this.<br><br>Thanking you<br><br><br><br><br>