[Pw_forum] charge density

Fri Jul 18 14:45:25 CEST 2008

sorry I don't know either. You can't try to find it. I think it  is not supposed to be a difficulty thing to find
the xy and z.
when you find it you can write x,y,z in three columns respectively in a txt format. then you could import it easily.
what you neede is just three columns of data.

vega 

Vega Lew
PH.D Candidate in Chemical Engineering

State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China

Date: Fri, 18 Jul 2008 20:31:51 +0800
From: penghua8503 at 163.com
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] charge density

Thanks Vega Lew
 But the key point is which xy and corresponding z is in these dates? Can I get an xmgr format as plot band in this example which is easy to draw in Origin? 

在2008-07-18，"vega lew" <vegalew at hotmail.com> 写道：

To draw a 2-D graph the only data needed is a group of XYZ.
find xy and corresponding z,import it, and plot it. That's all

Vega Lew
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China

Date: Fri, 18 Jul 2008 19:56:15 +0800
From: penghua8503 at 163.com
To: pw_forum at pwscf.org
Subject: [Pw_forum] charge density

 Hi everyone

 I run the example05 to calculate the charge density of Si and get the charge density graph in ps format. But I want to draw it in Origin. Can anyone tell me how to draw the 2D charge density graph in Origin? Do i need to get another file  in format .xmgr like plot band ? The charge data (si.rho.dat) is as follows :

 55  39
  0.0000  0.0257  0.0514  0.0771  0.1029  0.1286  0.1543  0.1800
  0.2057  0.2314  0.2571  0.2828  0.3086  0.3343  0.3600  0.3857
  0.4114  0.4371  0.4628  0.4885  0.5143  0.5400  0.5657  0.5914
  0.6171  0.6428  0.6685  0.6943  0.7200  0.7457  0.7714  0.7971
  0.8228  0.8485  0.8742  0.9000  0.9257  0.9514  0.9771  1.0028
  1.0285  1.0542  1.0799  1.1057  1.1314  1.1571  1.1828  1.2085
  1.2342  1.2599  1.2856  1.3114  1.3371  1.3628  1.3885  1.4142
  0.0000  0.0256  0.0513  0.0769  0.1026  0.1282  0.1538  0.1795
  0.2051  0.2308  0.2564  0.2821  0.3077  0.3333  0.3590  0.3846
  0.4103  0.4359  0.4615  0.4872  0.5128  0.5385  0.5641  0.5897
  0.6154  0.6410  0.6667  0.6923  0.7179  0.7436  0.7692  0.7949
  0.8205  0.8462  0.8718  0.8974  0.9231  0.9487  0.9744  1.0000
  0.1411E-02  0.4468E-02  0.1442E-01  0.3080E-01  0.4852E-01  0.6034E-01
  0.6262E-01  0.5729E-01  04886E-01  0.4088E-01  0.3470E-01  0.3028E-01
  0.2726E-01  0.2552E-01  0.2516E-01  0.2623E-01  0.2861E-01  0.3230E-01
  0.3755E-01  0.4468E-01  0.5319E-01  0.6063E-01  0.6266E-01  0.5553E-01
  0.3997E-01  0.2201E-01  0.8522E-02  0.2155E-02  0.2155E-02  0.8522E-02
  0.2201E-01  0.3997E-01  0.5553E-01  0.6266E-01  0.6063E-01  0.5319E-01
  0.4468E-01  0.3755E-01  0.3230E-01  0.2861E-01  0.2623E-01  0.2516E-01
  0.2552E-01  0.2726E-01  0.3028E-01  0.3470E-01  0.4088E-01  0.4886E-01
  0.5729E-01  0.6262E-01  0.6034E-01  0.4852E-01  0.3080E-01  0.1442E-01
  0.4468E-02  0.1411E-02  0.4434E-02  0.8365E-02  0.2038E-01  0.3881E-01
  0.5767E-01  0.6964E-01  0.7155E-01  0.6584E-01  0.5723E-01  0.4922E-01
  0.4305E-01  0.3856E-01  0.3537E-01  0.3347E-01  0.3307E-01  0.3425E-01
  0.3682E-01  0.4062E-01  0.4590E-01  0.5303E-01  06163E-01  0.6935E-01
  0.7180E-01  0.6486E-01  0.4869E-01  0.2907E-01  0.1337E-01  0.5407E-02
.....................
....................
I really appreciate your help.
Sincerely yours
PengHua

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