about CHGCAR file for the ISPIN=2 self-consistent static calculation ?

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
vasp-newer

about CHGCAR file for the ISPIN=2 self-consistent static calculation ?

#1 Post by vasp-newer » Wed Dec 27, 2006 5:02 am

Dear users:
I have found the CHGCAR file is just as below: the header has been omitted.
(1)To my doubt, the INCAR file is set with ISPIN=2, why donot i get the Block 1(spin_up+spni_down) and Block2(spin_up-spin_down) which have been dscussed in the forum data in CHGCAR.
(2) I want to do get charge density , what part should i abstract from the CHGCAR and how can i do ?
Maybe I had a wrong understanding. I will appreciated for your kind help . Many thanks!
Best regards!



the INCAR is attached :

ENCUT=335.0 eV
ISTART=1
ISPIN=2
LREAL=Auto
IBRION=-1
NSW=0
VOSKOWN=1
ALGO=Fast

the CHGCAR is listed out partly:

36 36 210
0.57467287250E+04 0.53515832049E+04 0.43252557266E+04 0.30313968867E+04 0.18271191497E+04
0.94034259824E+03 0.44329795857E+03 0.25846132347E+03 0.21107167256E+03 0.19662673196E+03
0.21109979014E+03 0.25851753968E+03 0.44338970240E+03 0.94047097956E+03 0.18272427035E+04
0.30314345211E+04 0.43251430788E+04 0.53513284431E+04 0.57464162751E+04 0.53513283452E+04
0.43251429288E+04 0.30314344191E+04 0.18272427059E+04 0.94047102472E+03 0.44338971802E+03
0.25851754352E+03 0.21109981303E+03 0.19662674790E+03 0.21107166197E+03 0.25846130397E+03
0.44329793372E+03 0.94034256293E+03 0.18271191189E+04 0.30313968507E+04 0.43252556512E+04
0.53515831243E+04 0.55318698931E+04 0.47987177822E+04 0.36129996830E+04 0.23511027189E+04
0.13081765089E+04 0.63257185681E+03 0.31851664342E+03 0.22872497788E+03 0.20039621800E+03
................................................

this above has 36*36*210 data in all.
following the above are :
augmentation occupancies 28 138
what does the number 138 mean,here.


0.3761244E+00 0.3541931E-02 0.6015927E-02 -0.3596711E-02 0.1041989E-01
0.2044936E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
-0.4936573E+00 -0.5056714E-02 -0.2235886E-02 0.1004277E-01 -0.3872668E-02
-0.2919497E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.1164782E-02 0.6138048E-02 0.1205186E-02 0.1063141E-01 0.6724870E-03
0.1378911E-02 0.8291070E-03 -0.3007470E-02 0.1436055E-02 0.7961149E-03
0.5659295E-03 0.1223835E-01 0.9802186E-03 0.0000000E+00 0.0000000E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
-0.5895055E-03 0.1146806E-03 -0.1021053E-02 0.0000000E+00 0.0000000E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.3140570E-01 0.9934120E-03 0.7270800E-03 -0.1322199E-02 0.1259340E-02
0.5735468E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.3450574E-02 -0.7570132E-02 0.5074749E-02 -0.1311185E-01 0.1992190E-02
0.1111644E-02 -0.2210142E-02 -0.3946700E-04 -0.3828078E-02 0.6418081E-03
-0.2043356E-02 0.7027751E-02 -0.3539196E-02 0.0000000E+00 0.0000000E+00 ...............................
Last edited by vasp-newer on Wed Dec 27, 2006 5:02 am, edited 1 time in total.

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

about CHGCAR file for the ISPIN=2 self-consistent static calculation ?

#2 Post by admin » Wed Dec 27, 2006 1:05 pm

1) the spin-density (up-down) follows the block with the augmentation occupancies.
2) 138 is the number of aug.occ. data written for atom nr. 28.
3) if you want to plot the charge density, please use an appropriate visualisation software (like STRender or the data explorer)
Last edited by admin on Wed Dec 27, 2006 1:05 pm, edited 1 time in total.

Post Reply