It works like this:
1) Relax.
2) Calculate CHGCAR and W***ECAR for the relaxed structure.
3) Generate PARCHG - partial density charge using the CHGCAR and W***ECAR.
PARCHG has the same format as CHGCAR. It is a density for a certain energy range.
It is calculated by setting LPARD=.TRUE.
The decisive parameters are NBMOD and EINT.
If NBMOD=-3 (the most sensible setting), then EINT contains an energy interval with respect to Fermi energy, for which the partial density will be evaluated.
For more details, see the pardens.F file.
Thus, the typical setup for generating PARCHG for STM is:
LPARD=.TRUE.
NBMOD=-3
EINT=-0.1 0.1
(plus other standart INCAR settings)
As soon as you have PARCHG, you can calculate the STM images
either by showing one plane of the PARCHG (constant distance mode) or showing some isosurface (constant current mode).
In our group an utility th_stm was used together with the data explorer ().
However -
I just finished working on the STM applet for p4vasp and it will be released soon (maybe this week).
最后在INCAR里面设置： STM= STM1 STM2 STM3 STM4 STM5
STM1 最小Z坐标
STM2 最大Z坐标 = STM1+ 49.5 X STM3
STM3 Z坐标之间的间隔
STM4 G矢量的截断能，既考虑到H*2G*2/me < |STM4|的波失。当此值为负时，在波函数上讲做一个窗函数：STM(4)
?STM(5) ¤费米能及附近的能量窗（一个范围）及考虑Eferm ± STM(5)eV 能量窗内的波函数，为了保证有50 个Z点，stm2 赢取为 STM1+ 49.5 X STM3。 ?
yk50?Z:§STM(2)A?STM(1) + 49.5 × STM(3）
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