pwmat:demo:hseband

差别

这里会显示出您选择的修订版和当前版本之间的差别。

到此差别页面的链接

--- pwmat:demo:hseband [2024/02/04 17:02] – 创建 pengge
+++ pwmat:demo:hseband [2024/02/04 17:10] (当前版本) – pengge
@@ 行 31: / 行 31: @@
 </code>
-<WRAP tip>
+<WRAP round info>
-. Read IN.VR from previous SCF calculation. To copy OUT.VR, OUT.FERMI and OUT.HSEWR* from the HSE SCF calculation of example [[HSEscf.md|GaAs HSE SCF calculation]] to your current working drectory and rename IN.VR.
+  - Read IN.VR from previous SCF calculation. To copy OUT.VR, OUT.FERMI and OUT.HSEWR* from the HSE SCF calculation of example [[HSEscf.md|GaAs HSE SCF calculation]] to your current working drectory and rename IN.VR.
-. IN.KPT is the k-points file which PWmat will use for band structure calculation, one can use “split_kp.x” utility to get it. You should prepare an input file for “split_kp.x”, which can be named “gen.kpt”:
+  - IN.KPT is the k-points file which PWmat will use for band structure calculation, one can use “split_kp.x” utility to get it. You should prepare an input file for “split_kp.x”, which can be named “gen.kpt”:
-<code>
+<code bash>
-```bash
       BAND                    # COMMENT line
                       # number of k-points between X and R
@@ 行 50: / 行 49: @@
 .000  0.000  0.000  G
 .500  0.500  0.500  R
-```
+</code>
-```bash
+<code bash>
       split_kp.x gen.kpt
-```
-After running "`split_kp.x gen.kpt`", it will generate "`IN.KPT`" and "`HIGH_SYMMETRY_POINT`" (high-symmetry points information) files.
 </code>
-<WRAP>
+After running "`split_kp.x gen.kpt`", it will generate "`IN.KPT`" and "`HIGH_SYMMETRY_POINT`" (high-symmetry points information) files.
+</WRAP>
 As.SG15.PBE.UPF, Ga.SG15.PBE.UPF
@@ 行 96: / 行 95: @@
 {{:pwmat:demo:bandstructure_gaas.png| band}}

pwmat/demo/hseband.1707037367.txt.gz · 最后更改: 2024/02/04 17:02 由 pengge