Re: [Pw_forum] command line for pwo2xsf.sh (Jaret Qi)

2015-10-21 Thread Jaret Qi 
Thank you Tone for replying,Below is part of the output:and also why if you 
visualize it you wont be able to see like a box with more atoms, conventional 
cell is the same as unit cell??
...

 Forces acting on atoms (Ry/au):


 negative rho (up, down):  3.300E-02 3.300E-02
 atom    1 type  1   force =    -0.1725   -0.1725    0.1590
 atom    2 type  3   force =    -0.2802   -0.2802    0.2292
 atom    3 type  4   force =    -0.3382   -0.3382    0.2593
 atom    4 type  4   force =    -0.2367   -0.2368   -0.1338
 atom    5 type  4   force =    -0.2368   -0.2367   -0.1338
 atom    6 type  2   force = 0.1474    0.1474   -0.5191
 atom    7 type  3   force = 0.1136    0.1136    0.2546
 atom    8 type  4   force = 0.1892    0.1892   -0.1064
 atom    9 type  4   force = 0.2832    0.1555   -0.3581
 atom   10 type  4   force = 0.1555    0.2832   -0.3581
 atom   11 type  2   force = 0.1725    0.1725   -0.4984
 atom   12 type  3   force =    -0.0228   -0.0228    0.5184
 atom   13 type  4   force = 0.3841    0.3841    0.8240
 atom   14 type  4   force =    -0.0542    0.0024   -0.4547
 atom   15 type  4   force = 0.0024   -0.0542   -0.4547
 atom   16 type  6   force = 0.1481    0.1481   -0.6112
 atom   17 type  5   force =    -0.0566   -0.0566    0.5645
 atom   18 type  4   force =    -0.1075   -0.1075    0.2142
 atom   19 type  4   force = 0.1841    0.0078    0.2915
 atom   20 type  4   force = 0.0078    0.1841    0.2915
 atom   21 type  6   force = 0.3134    0.3134   -0.1177
 atom   22 type  5   force = 0.6366    0.6366   -0.2030
 atom   23 type  4   force = 0.0585    0.0585   -0.2750
 atom   24 type  4   force =    -0.4427    0.2353   -0.1799
 atom   25 type  4   force = 0.2353   -0.4427   -0.1799
 atom   26 type  6   force = 0.1113    0.1113    0.5314
 atom   27 type  4   force = 0.1569    0.1569   -0.3870
 atom   28 type  4   force = 0.0198   -0.2555    0.6827
 atom   29 type  4   force =    -0.2555    0.0198    0.6827
 atom   30 type  6   force = 0.1072    0.1072    0.0117
 atom   31 type  5   force = 0.0717    0.0717    0.2628
 atom   32 type  4   force = 0.0519    0.0519    0.0006
 atom   33 type  4   force =    -0.1602   -0.0335   -0.3644
 atom   34 type  4   force =    -0.0335   -0.1602   -0.3644
 atom   35 type  6   force = 0.0152    0.0152   -0.1615
 atom   36 type  5   force =    -0.2451   -0.2451    0.5997
 atom   37 type  4   force =    -0.0887   -0.0887    0.4452
 atom   38 type  4   force =    -0.2711   -0.2825   -0.4656
 atom   39 type  4   force =    -0.2825   -0.2711   -0.4656
 atom   40 type  7   force =    -0.2811   -0.2811   -0.0306

 Total force = 0.000319 Total SCF correction = 0.00


 entering subroutine stress ...


 negative rho (up, down):  3.300E-02 3.300E-02
  total   stress  (Ry/bohr**3)   (kbar) P=    0.00
   0.0001   0.   0.  0.00  0.00  0.00
   0.   0.0001   0.  0.00  0.00  0.00
   0.   0.  -0.0001  0.00  0.00  0.00


 bfgs converged in  54 scf cycles and  53 bfgs steps
 (criteria: energy <  1.0E-06, force <  1.0E-04, cell <  5.0E-01)

 End of BFGS Geometry Optimization

 Final enthalpy =   -3008.1084417454 Ry
Begin final coordinates
 new unit-cell volume =   2912.00503 a.u.^3 (   431.51462 Ang^3 )

CELL_PARAMETERS (alat=  7.54000669)
   0.944618208  -0.71177  -0.000242520
  -0.71177   0.944618208  -0.000242520
  -0.002160529  -0.002160529   7.613149660

ATOMIC_POSITIONS (alat)
Sr  -0.004286582  -0.004286582   0.035485489
Mn   0.469832598   0.469832598   0.500200985
O    0.468718134   0.468718134   0.057137164
O    0.470466092  -0.002158378   0.540978401
O   -0.002158378   0.470466092   0.540978401
La  -0.002379194  -0.002379194   0.954657048
Mn   0.470294487   0.470294487   1.429859548
O    0.470511082   0.470511082   0.968221597
O    0.470759352  -0.001863403   1.435355937
O   -0.001863403   0.470759352   1.435355937
La  -0.002468250  -0.002468250   1.896245497
Mn   0.469593986   0.469593986   2.358835338
O    0.469937641   0.469937641   1.891788856
O    0.470392988  -0.002367132  

Re: [Pw_forum] command line for pwo2xsf.sh

2015-10-21 Thread Tone Kokalj 
On Wed, 2015-10-21 at 07:34 +, Jaret Qi wrote:
> Why I got this error:  ERROR: error reading Forces records,
> when I se the command : pwo2xsf.sh -oc sc.out > sc1.out. The original
> file looks Ok!

Can you provide your output file?

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html


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Re: [Pw_forum] command line for pwo2xsf.sh

2015-10-21 Thread Jaret Qi 
I'm using the version of espresso-5.0.2 release and for the output file I'm 
using a regular output for pw.x run of espress-5.2.0 release  


 On Wednesday, October 21, 2015 1:53 AM, Paolo Giannozzi 
 wrote:
   

 How can anybody know if you do not specify which version of pwo2xsf.sh and 
which file you are using?

P.

On Wed, Oct 21, 2015 at 9:34 AM, Jaret Qi  wrote:

Why I got this error:  ERROR: error reading Forces records,when I se the 
command : pwo2xsf.sh -oc sc.out > sc1.out. The original file looks Ok!


 On Tuesday, October 20, 2015 12:29 AM, Jaret Qi  wrote:
   

 I tried both but got this error:(standard_in) 1: syntax 
error/home/bin/pwo2xsf.sh: line 92: test: -eq: unary operator expected 


 On Tuesday, October 20, 2015 12:12 AM, Paolo Giannozzi 
 wrote:
   

 

On Tue, Oct 20, 2015 at 7:44 AM, Jaret Qi  wrote:


pwo2xsf.sh --animxsf|-a file.out sc.out 

pwo2xsf.sh -a file.out > sc.out 
or
pwo2xsf.sh --animxsf file.out > sc.out 

P.
-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

   

   



-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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Re: [Pw_forum] command line for pwo2xsf.sh

2015-10-21 Thread Paolo Giannozzi 
How can anybody know if you do not specify which version of pwo2xsf.sh and
which file you are using?

P.

On Wed, Oct 21, 2015 at 9:34 AM, Jaret Qi  wrote:

> Why I got this error:  ERROR: error reading Forces records,
> when I se the command : pwo2xsf.sh -oc sc.out > sc1.out. The original
> file looks Ok!
>
>
>
> On Tuesday, October 20, 2015 12:29 AM, Jaret Qi  wrote:
>
>
> I tried both but got this error:
> (standard_in) 1: syntax error
> /home/bin/pwo2xsf.sh: line 92: test: -eq: unary operator expected
>
>
>
> On Tuesday, October 20, 2015 12:12 AM, Paolo Giannozzi <
> p.gianno...@gmail.com> wrote:
>
>
>
>
> On Tue, Oct 20, 2015 at 7:44 AM, Jaret Qi  wrote:
>
> pwo2xsf.sh --animxsf|-a file.out sc.out
>
>
> pwo2xsf.sh -a file.out > sc.out
>
> or
>
> pwo2xsf.sh --animxsf file.out > sc.out
>
> P.
> --
> Paolo Giannozzi, Dept. Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>


-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] command line for pwo2xsf.sh

2015-10-21 Thread Jaret Qi 
Why I got this error:  ERROR: error reading Forces records,when I se the 
command : pwo2xsf.sh -oc sc.out > sc1.out. The original file looks Ok!


 On Tuesday, October 20, 2015 12:29 AM, Jaret Qi  wrote:
   

 I tried both but got this error:(standard_in) 1: syntax 
error/home/bin/pwo2xsf.sh: line 92: test: -eq: unary operator expected 


 On Tuesday, October 20, 2015 12:12 AM, Paolo Giannozzi 
 wrote:
   

 

On Tue, Oct 20, 2015 at 7:44 AM, Jaret Qi  wrote:


pwo2xsf.sh --animxsf|-a file.out sc.out 

pwo2xsf.sh -a file.out > sc.out 
or
pwo2xsf.sh --animxsf file.out > sc.out 

P.
-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

   

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Re: [Pw_forum] command line for pwo2xsf.sh

2015-10-20 Thread Jaret Qi 
I tried both but got this error:(standard_in) 1: syntax 
error/home/bin/pwo2xsf.sh: line 92: test: -eq: unary operator expected 


 On Tuesday, October 20, 2015 12:12 AM, Paolo Giannozzi 
 wrote:
   

 

On Tue, Oct 20, 2015 at 7:44 AM, Jaret Qi  wrote:


pwo2xsf.sh --animxsf|-a file.out sc.out 

pwo2xsf.sh -a file.out > sc.out 
or
pwo2xsf.sh --animxsf file.out > sc.out 

P.
-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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Re: [Pw_forum] command line for pwo2xsf.sh

2015-10-20 Thread Paolo Giannozzi 
On Tue, Oct 20, 2015 at 7:44 AM, Jaret Qi  wrote:

pwo2xsf.sh --animxsf|-a file.out sc.out
>

pwo2xsf.sh -a file.out > sc.out
or
pwo2xsf.sh --animxsf file.out > sc.out

P.
-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] command line for pwo2xsf.sh

2015-10-19 Thread Jaret Qi 
Dear QE users,What command line should I use to run pwo2xsf.sh?I tried this but 
not success:pwo2xsf.sh --animxsf|-a file.out sc.out 
Best,JaretASU___
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