<div dir="ltr"><div>Dear Sir <br><br></div>Error in run_lapw<br><br>I shows how i am getting error<br><br>nrl@nrl-desktop:~$ cd WIEN<br>nrl@nrl-desktop:~/WIEN$ cd Vishal<br>nrl@nrl-desktop:~/WIEN/Vishal$ init_lapw<br>continue with lstart or restart with setrmt (c/r)<br>
r<br>next is setrmt<br>Automatic determination of RMTs. Please specify the desired RMT reduction <br>compared to almost touching spheres.<br>Typically, for a single calculation just hit enter, for force minimization<br>use 1-5; for volume effects you may need even larger reductions.<br>
<br>Enter reduction in %<br>3<br> specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]<br> DSTMAX: 20.000000000000000 <br><br> ATOM 1 Ti ATOM 2 C <br> RMT( 1)=2.12000 AND RMT( 2)=1.88000<br>
SUMS TO 4.00000 LT. NN-DIST= 4.15642<br><br> ATOM 2 C ATOM 1 Ti <br> RMT( 2)=1.88000 AND RMT( 1)=2.12000<br> SUMS TO 4.00000 LT. NN-DIST= 4.15642<br>STOP NN ENDS<br>0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w<br>
atom Z RMT-max RMT <br> 1 22.0 2.12 2.12 <br> 2 6.0 1.88 1.88 <br>Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):<br>a<br>> nn (19:09:01) specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]<br>
2<br> DSTMAX: 20.000000000000000 <br><br> ATOM 1 Ti ATOM 2 C <br> RMT( 1)=2.12000 AND RMT( 2)=1.88000<br> SUMS TO 4.00000 LT. NN-DIST= 4.15642<br><br> ATOM 2 C ATOM 1 Ti <br>
RMT( 2)=1.88000 AND RMT( 1)=2.12000<br> SUMS TO 4.00000 LT. NN-DIST= 4.15642<br>STOP NN ENDS<br>0.0u 0.0s 0:02.85 0.0% 0+0k 0+24io 0pf+0w<br>-----> check in Vishal.outputnn for overlapping spheres, <br> coordination and nearest neighbor distances<br>
emacs: Command not found.<br>-----> continue with sgroup or edit the Vishal.struct file (c/e)<br>x<br>> sgroup (19:09:16) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w<br> Names of point group: m-3m 4/m -3 2/m Oh<br>
Names of point group: m-3m 4/m -3 2/m Oh<br>Number and name of space group: 225 (F m -3 m)<br>-----> check in Vishal.outputsgroup for proper symmetry, compare<br> with your struct file and later with Vishal.outputs<br>
emacs: Command not found.<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 Vishal.struct_sgroup ? (c/e)<br>c<br>> symmetry (19:09:17) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w<br>-----> check in Vishal.outputs the symmetry operations, <br>
the point symmetries and compare with results from sgroup<br>emacs: Command not found.<br>-----> continue with lstart or edit the Vishal.struct_st file (c/e/x)<br>c<br> An old Vishal.inst file is present. Do you want to overwrite it (N/y)<br>
n<br>> lstart (19:09:25) 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>
<br>13<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 (between 0.97 and 1.0) to select core state<br>
-6.0<br>STOP LSTART ENDS<br>0.2u 0.0s 0:08.38 3.2% 0+0k 0+936io 0pf+0w<br>emacs: Command not found.<br>-----> continue with kgen or edit the Vishal.inst file and rerun lstart (c/e)<br>c<br>-----> in Vishal.in1_st select RKmax ( usually 5.0 - 9.0 )<br>
emacs: Command not found.<br>-----> in Vishal.in2_st select LM's, GMAX and Fermi-Energy method<br>emacs: Command not found.<br>> inputfiles prepared (19:09:35) <br>> kgen (19:09:35) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>
1000 <br> length of reciprocal lattice vectors: 1.309 1.309 1.309 10.000 10.000 10.000<br> 47 k-points generated, ndiv= 10 10 10<br>STOP KGEN ENDS<br>0.0u 0.0s 0:07.27 0.2% 0+0k 0+208io 0pf+0w<br>
-----> check in Vishal.klist number of generated K-points<br>emacs: Command not found.<br>-----> continue with dstart or execute kgen again or exit (c/e/x)<br>c<br>> dstart (19:09:45) STOP DSTART ENDS<br>
3.4u 0.0s 0:03.43 100.0% 0+0k 0+376io 0pf+0w<br>-----> check in Vishal.outputd if gmax > gmin, normalization<br>emacs: Command not found.<br>-----> new Vishal.in0 generated<br>-----> do you want to perform a spinpolarized calculation ? (n/y)<br>
y<br>> dstart -up (19:09:57) STOP DSTART ENDS<br>3.2u 0.0s 0:03.29 99.6% 0+0k 0+368io 0pf+0w<br>emacs: Command not found.<br>> dstart -dn (19:10:00) STOP DSTART ENDS<br>3.2u 0.0s 0:03.29 100.0% 0+0k 0+376io 0pf+0w<br>
emacs: Command not found.<br>-----> do you want to perform an antiferromagnetic calculation ? (N/y)<br>n<br>init_lapw finished ok<br><br>nrl@nrl-desktop:~/WIEN/Vishal$ instgen_lapw<br> 2 Atoms found: Ti C <br> An old Vishal.inst file has been found. Do you want to overwrite (y/n)<br>
y<br>generate atomic configuration for atom 1 : Ti<br>generate atomic configuration for atom 2 : C<br>nrl@nrl-desktop:~/WIEN/Vishal$ run_lapw<br>hup: Command not found.<br>/home/nrl/WIEN/lapw0: Command not found.<br><br>> stop error<br>
nrl@nrl-desktop:~/WIEN/Vishal$ <br><br></div>