[Wien] Tr : elastic

Mourad Karima mounirwienph at yahoo.fr
Sat Mar 16 21:16:38 CET 2013




---
 

Respected Prof.PBalha sir and all wien2k users


---I'm calculating the properties elastic of cubic ;I Found these message so what is a problem please?


/home/wien/Desktop/home/cluster/wien2k/08/genetempl: Command not found.
cp: impossible d'évaluer «tetra.templ»: Aucun fichier ou dossier de ce type
cp: impossible d'évaluer «rhomb.templ»: Aucun fichier ou dossier de ce type

***********************************
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INITIALIZATION for EOS CALCULATIONS
***********************************
***********************************

next is
 setrmt
Automatic determination of RMTs. Please specify the desired RMT reduction 
compared to almost touching spheres.
Typically, for a single calculation just hit enter, for force minimization
use 1-5; for volume effects you may need even larger
 reductions.
 
Enter reduction in %
7
Invalid null command.
  please specify nn-bondlength factor: (usually=2)
 DSTMAX:   20.0000000000000     

    ATOM  1  Pr         ATOM  2  O         
 RMT(  1)=2.00000 AND RMT(  2)=1.96000
 SUMS TO 3.96000  LT.  NN-DIST= 4.41869

    ATOM  2  O          ATOM  1  Pr        
 RMT(  2)=1.96000 AND RMT(  1)=2.00000
 SUMS TO 3.96000  LT.  NN-DIST= 4.41869
FORTRAN STOP NN ENDS
0.0u 0.0s 0:00.00 0.0% 0+0k 0+40io 0pf+0w
atom  Z   RMT-max   RMT 
 1  59.0  2.16   2.16  
 2   8.0  1.92   1.92  
Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):
a
>   nn    (12:24:28) Invalid null command.
  please specify nn-bondlength factor: (usually=2)
2
 DSTMAX:   20.0000000000000     

    ATOM  1  Pr         ATOM  2  O         
 RMT(  1)=2.16000 AND RMT(  2)=1.92000
 SUMS TO 4.08000  LT.  NN-DIST= 4.41869

    ATOM  2  O          ATOM  1  Pr        
 RMT(  2)=1.92000 AND RMT(  1)=2.16000
 SUMS TO 4.08000  LT.  NN-DIST= 4.41869
FORTRAN STOP NN ENDS
0.0u 0.0s 0:02.70 0.0%
 0+0k 0+0io 0pf+0w
-----> check in  eos.outputnn  for overlapping spheres, 
       coordination and nearest neighbor distances

** (emacs:3643): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed
-----> continue with sgroup or edit the eos.struct file (c/e)
c
>   sgroup    (12:24:45) Invalid null command.
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: m-3m   4/m -3 2/m   Oh
  Names of point group: -43m  -43m    Td
Number and name of space group: 225 (F m -3 m)
-----> check in  eos.outputsgroup  for proper symmetry, compare
       with your struct file and later with  eos.outputs

** (emacs:3677): CRITICAL **: murrine_style_draw_box: assertion `height >= -1'
 failed
       sgroup has also produced a new struct file based on your old one.
       If you see warnings above, consider to use the newly generated 
       struct file, which you can view (edit) now.
-----> continue with symmetry or edit eos.struct_sgroup ? (c/e)
c
>   symmetry    (12:24:50) Invalid null command.
0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w
-----> check in  eos.outputs  the symmetry operations, 
       the point symmetries and compare with results from sgroup

** (emacs:3695): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed
-----> continue with lstart or edit the eos.struct_st file (c/e/x)
c
>   lstart    (12:24:53) Invalid null command.
  SELECT XCPOT:
 
 recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               11: GGA (Wu-Cohen 2006)
13
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
-6
FORTRAN STOP LSTART ENDS
0.6u 0.0s 0:09.70 6.8% 0+0k 0+952io 0pf+0w
       check in  eos.outputst  how much core charge leaks out  
       eventually you need to select a smaller ECORE or larger spheres

** (emacs:3721): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed

** (emacs:3721): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed

** (emacs:3721): CRITICAL **: murrine_style_draw_box:
 assertion `height >= -1' failed
-----> continue with kgen or edit the eos.inst file (c/e)
c
-----> in  eos.in1_st  select   RKmax ( usually 5.0 - 9.0 )

** (emacs:3723): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed
-----> in  eos.in2_st  select   LM's, GMAX and Fermi-Energy method

** (emacs:3724): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed
-----> in  eos.inm_st  Reduce mixing factor and PW-scaling for difficult cases (localized magnetic systems)

** (emacs:3731): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed

** (emacs:3731): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed

** (emacs:3731): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed
>   inputfiles prepared    (12:25:17)  
>   kgen    (12:25:17) Invalid null command.
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
100
 length of reciprocal lattic vectors:   1.066   1.066   1.066   4.642   4.642   4.642
           8  k-points generated, ndiv=           4           4           4
FORTRAN STOP KGEN ENDS
0.0u 0.0s 0:04.92 0.0% 0+0k 0+56io 0pf+0w
-----> check in  eos.klist  number of generated K-points

** (emacs:3760): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed
-----> continue with dstart or execute kgen again or exit (c/e/x)
c
>   dstart    
 (12:25:26) Invalid null command.
FORTRAN STOP DSTART ENDS
5.0u 0.0s 0:05.04 100.0% 0+0k 0+424io 0pf+0w
-----> check in  eos.outputd  if gmax > gmin, normalization

** (emacs:3784): CRITICAL **: murrine_style_draw_box: assertion `height >= -1' failed
-----> new eos.in0 generated
-----> do you want to perform a spinpolarized calculation ? (n/y)
n

********************************************
********************************************
INITIALIZATION for RHOMBOHEDRAL CALCULATIONS
********************************************
********************************************

next is setrmt

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INITIALIZATION for TETRAGONAL CALCULATIONS
******************************************
******************************************

next is
 setrmt

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      NOW CHANGE into new subdir elast/ and  RUN elast_setup
*************************************************

Press return to continue

wien at wien-desktop:~/pro2$ ls
dstart.def        pro2.in2_st          pro2.outputkgen     pro2.struct_sgroup
dstart.error      pro2.in2_sy          pro2.outputnn       pro2.struct_st
elast             pro2.inc             pro2.outputs        pro2.test
kgen.def         
 pro2.inc_st          pro2.outputsgroup   pro2.tmp
:log              pro2.inm             pro2.outputsgroup1  pro2.tmpden
new_super.clmsum  pro2.inm_restart_st  pro2.outputst       pro2.vspdn_st
pro2.clmsum       pro2.inm_st          pro2.rsigma         pro2.vsp_st
pro2.in0          pro2.inq             pro2.rsp            upkgen.def
pro2.in0_st       pro2.inq_st         
 pro2.rspdn          uplstart.def
pro2.in0_std      pro2.inst            pro2.rspup          upnn.def
pro2.in1          pro2.kgen            pro2.sigma          upsymmetry.def
pro2.in1_st       pro2.klist           pro2.struct
pro2.in2          pro2.nnshells        pro2.struct_ii
pro2.in2_ls       pro2.outputd         pro2.struct_nn
wien at wien-desktop:~/pro2$ cd
 elast
wien at wien-desktop:~/pro2/elast$ elast_setup
/home/wien/Desktop/home/cluster/wien2k/08/setelast: Command not found.
chmod: impossible d'accéder à «eos.job»: Aucun fichier ou dossier de ce type
chmod: impossible d'accéder à «tetra.job»: Aucun fichier ou dossier de ce type
chmod: impossible d'accéder à «rhomb.job»: Aucun fichier ou dossier de ce type
***************************************************
Now edit and run manually the scripts ./*.job
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