My Community

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 ...............................

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)