<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14pt"><div><span><br></span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 14pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> ---<br> </font> </div> <br><meta http-equiv="x-dns-prefetch-control" content="off"><div id="yiv8227115"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;"><div><span>Respected Prof.PBalha sir and all wien2k users<br></span></div><div><br></div> <div style="font-family:times new roman, new york, times, serif;font-size:12pt;"> <div style="font-family:times new roman, new york, times, serif;font-size:12pt;"> <div dir="ltr"> <font face="Arial" size="2"> -<span style="font-size:18px;"><span
style="text-decoration:underline;">--I'm calculating the properties elastic of cubic ;I Found these message so what is a problem please<span style="font-size:13px;"><span style="font-size:13px;"><span style="font-size:13px;"><span style="font-size:13px;"><span style="font-size:13px;">?</span></span></span></span></span><br> </span></span></font><span style="font-size:large;"><span style="text-decoration:underline;"> </span></span></div><span style="font-size:large;"><span style="text-decoration:underline;"> </span></span><br><div id="yiv8227115"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;"><div>/home/wien/Desktop/home/cluster/wien2k/08/genetempl: Command not found.<br>cp: impossible d'évaluer «tetra.templ»: Aucun fichier ou dossier de ce type<br>cp: impossible d'évaluer «rhomb.templ»: Aucun fichier ou dossier de ce
type<br><br>***********************************<br>***********************************<br>INITIALIZATION for EOS CALCULATIONS<br>***********************************<br>***********************************<br><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>7<br>Invalid null command.<br> please specify nn-bondlength factor: (usually=2)<br> DSTMAX: 20.0000000000000 <br><br> ATOM 1 Pr ATOM 2 O <br> RMT( 1)=2.00000 AND RMT( 2)=1.96000<br> SUMS TO 3.96000 LT. NN-DIST= 4.41869<br><br> ATOM 2 O ATOM 1 Pr <br> RMT( 2)=1.96000 AND RMT( 1)=2.00000<br> SUMS TO 3.96000 LT. NN-DIST= 4.41869<br>FORTRAN STOP NN ENDS<br>0.0u 0.0s 0:00.00 0.0% 0+0k 0+40io 0pf+0w<br>atom Z RMT-max RMT <br> 1 59.0 2.16 2.16
<br> 2 8.0 1.92 1.92 <br>Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):<br>a<br>> nn (12:24:28) Invalid null command.<br> please specify nn-bondlength factor: (usually=2)<br>2<br> DSTMAX: 20.0000000000000 <br><br> ATOM 1 Pr ATOM 2 O <br> RMT( 1)=2.16000 AND RMT( 2)=1.92000<br> SUMS TO 4.08000 LT. NN-DIST= 4.41869<br><br> ATOM 2 O ATOM 1 Pr <br> RMT( 2)=1.92000 AND RMT( 1)=2.16000<br> SUMS TO 4.08000 LT. NN-DIST= 4.41869<br>FORTRAN STOP NN ENDS<br>0.0u 0.0s 0:02.70 0.0%
0+0k 0+0io 0pf+0w<br>-----> check in eos.outputnn for overlapping spheres, <br> coordination and nearest neighbor distances<br><br>** (emacs:3643): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed<br>-----> continue with sgroup or edit the eos.struct file (c/e)<br>c<br>> sgroup (12:24:45) Invalid null command.<br>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: -43m -43m Td<br>Number and name of space group: 225 (F m -3 m)<br>-----> check in eos.outputsgroup for proper symmetry, compare<br> with your struct file and later with eos.outputs<br><br>** (emacs:3677): CRITICAL **: murrine_style_draw_box: assertion `height >= -1'
failed<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 or edit eos.struct_sgroup ? (c/e)<br>c<br>> symmetry (12:24:50) Invalid null command.<br>0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w<br>-----> check in eos.outputs the symmetry operations, <br> the point symmetries and compare with results from sgroup<br><br>** (emacs:3695): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed<br>-----> continue with lstart or edit the eos.struct_st file (c/e/x)<br>c<br>> lstart (12:24:53) Invalid null command.<br> SELECT XCPOT:<br>
recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)<br> 5: LSDA<br> 11: GGA (Wu-Cohen 2006)<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>-6<br>FORTRAN STOP LSTART ENDS<br>0.6u 0.0s 0:09.70 6.8% 0+0k 0+952io 0pf+0w<br> check in eos.outputst how much core charge leaks out <br> eventually you need to select a smaller ECORE or larger spheres<br><br>** (emacs:3721): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed<br><br>** (emacs:3721): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed<br><br>** (emacs:3721): CRITICAL **: murrine_style_draw_box:
assertion `height >= -1' failed<br>-----> continue with kgen or edit the eos.inst file (c/e)<br>c<br>-----> in eos.in1_st select RKmax ( usually 5.0 - 9.0 )<br><br>** (emacs:3723): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed<br>-----> in eos.in2_st select LM's, GMAX and Fermi-Energy method<br><br>** (emacs:3724): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed<br>-----> in eos.inm_st Reduce mixing factor and PW-scaling for difficult cases (localized magnetic systems)<br><br>** (emacs:3731): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed<br><br>** (emacs:3731): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed<br><br>** (emacs:3731): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed<br>> inputfiles prepared (12:25:17)
<br>> kgen (12:25:17) Invalid null command.<br> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>100<br> length of reciprocal lattic vectors: 1.066 1.066 1.066 4.642 4.642 4.642<br> 8 k-points generated, ndiv= 4 4 4<br>FORTRAN STOP KGEN ENDS<br>0.0u 0.0s 0:04.92 0.0% 0+0k 0+56io 0pf+0w<br>-----> check in eos.klist number of generated K-points<br><br>** (emacs:3760): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed<br>-----> continue with dstart or execute kgen again or exit (c/e/x)<br>c<br>> dstart
(12:25:26) Invalid null command.<br>FORTRAN STOP DSTART ENDS<br>5.0u 0.0s 0:05.04 100.0% 0+0k 0+424io 0pf+0w<br>-----> check in eos.outputd if gmax > gmin, normalization<br><br>** (emacs:3784): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed<br>-----> new eos.in0 generated<br>-----> do you want to perform a spinpolarized calculation ? (n/y)<br>n<br><br>********************************************<br>********************************************<br>INITIALIZATION for RHOMBOHEDRAL CALCULATIONS<br>********************************************<br>********************************************<br><br>next is setrmt<br><br>******************************************<br>******************************************<br>INITIALIZATION for TETRAGONAL CALCULATIONS<br>******************************************<br>******************************************<br><br>next is
setrmt<br><br>*************************************************<br> NOW CHANGE into new subdir elast/ and RUN elast_setup<br>*************************************************<br><br>Press return to continue<br><br>wien@wien-desktop:~/pro2$ ls<br>dstart.def pro2.in2_st pro2.outputkgen pro2.struct_sgroup<br>dstart.error pro2.in2_sy pro2.outputnn pro2.struct_st<br>elast pro2.inc pro2.outputs pro2.test<br>kgen.def
pro2.inc_st pro2.outputsgroup pro2.tmp<br>:log pro2.inm pro2.outputsgroup1 pro2.tmpden<br>new_super.clmsum pro2.inm_restart_st pro2.outputst pro2.vspdn_st<br>pro2.clmsum pro2.inm_st pro2.rsigma pro2.vsp_st<br>pro2.in0 pro2.inq pro2.rsp upkgen.def<br>pro2.in0_st pro2.inq_st
pro2.rspdn uplstart.def<br>pro2.in0_std pro2.inst pro2.rspup upnn.def<br>pro2.in1 pro2.kgen pro2.sigma upsymmetry.def<br>pro2.in1_st pro2.klist pro2.struct<br>pro2.in2 pro2.nnshells pro2.struct_ii<br>pro2.in2_ls pro2.outputd pro2.struct_nn<br>wien@wien-desktop:~/pro2$ cd
elast<br>wien@wien-desktop:~/pro2/elast$ elast_setup<br>/home/wien/Desktop/home/cluster/wien2k/08/setelast: Command not found.<br>chmod: impossible d'accéder à «eos.job»: Aucun fichier ou dossier de ce type<br>chmod: impossible d'accéder à «tetra.job»: Aucun fichier ou dossier de ce type<br>chmod: impossible d'accéder à «rhomb.job»: Aucun fichier ou dossier de ce type<br>***************************************************<br>Now edit and run manually the scripts ./*.job<br>********************************************</div><div><br></div> <div style="font-family:times new roman, new york, times, serif;font-size:12pt;"> <div style="font-family:times new roman, new york, times, serif;font-size:12pt;"><br><br><br><br><br><br> <br></div></div></div></div></div><br></div> </div> </div></div></div><meta http-equiv="x-dns-prefetch-control" content="on"><br><br> </div> </div> </div></body></html>