[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
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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
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INITIALIZATION for RHOMBOHEDRAL CALCULATIONS
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next is setrmt
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INITIALIZATION for TETRAGONAL CALCULATIONS
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next is
setrmt
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NOW CHANGE into new subdir elast/ and RUN elast_setup
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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
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Now edit and run manually the scripts ./*.job
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