Fcc Ni DOS - Revision history

Karsai: /* Download */

2019-11-14T13:23:45Z

Download

← Older revision		Revision as of 13:23, 14 November 2019
Line 59:		Line 59:

	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~2_8_fccNi_dos.tgz 2_8_fccNi_dos.tgz]		[[Media:2_8_fccNi_dos.tgz\| 2_8_fccNi_dos.tgz]]
	----		----
	~~[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]~~

	[[Category:Examples]]		[[Category:Examples]]

Karsai at 07:02, 3 May 2017

2017-05-03T07:02:07Z

@@ Line 1: / Line 1: @@
 {{Template:Bulk_systems}}
-*{{TAG|INCAR}}
+== Task ==
    {{TAGBL|SYSTEM}} = fcc Ni
@@ Line 12: / Line 29: @@
    {{TAGBL|MAGMOM}} = 1
-*{{TAG|KPOINTS}}
+=== {{TAG|KPOINTS}} ===
   k-points
@@ Line 19: / Line 36: @@
   0  0
-*{{TAG|POSCAR}}
+== Calculation ==
 *The bash-script <tt>plotdos</tt> invokes ''awk'' and ''gnuplot'' to get the DOS from the {{FILE|vasprun.xml}} file and plot it.

Karsai at 15:09, 2 May 2017

2017-05-02T15:09:10Z

← Older revision		Revision as of 15:09, 2 May 2017
Line 1:		Line 1:
			{{Template:Bulk_systems}}

	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}

Karsai at 10:39, 15 March 2017

2017-03-15T10:39:50Z

← Older revision		Revision as of 10:39, 15 March 2017
Line 1:		Line 1:
	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	SYSTEM = fcc Ni
	ISTART = 0 ; ICHARG=2		{{TAGBL\|SYSTEM}} = fcc Ni
	ENCUT = 270		{{TAGBL\|ISTART}} = 0 ; {{TAGBL\|ICHARG}} = 2
	ISMEAR = -5		{{TAGBL\|ENCUT}} = 270
	LORBIT=11		{{TAGBL\|ISMEAR}} = -5
			{{TAGBL\|LORBIT}} = 11
	ISPIN=2
	MAGMOM = 1		{{TAGBL\|ISPIN}} = 2
			{{TAGBL\|MAGMOM}} = 1

	*{{TAG\|KPOINTS}}		*{{TAG\|KPOINTS}}
Line 45:		Line 46:
	rm dos.dat plotfile		rm dos.dat plotfile
	</pre>		</pre>

	~~SYSTEM = fcc Ni~~
	~~ISTART = 0 ; ICHARG=2~~
	~~ENCUT = 270~~
	~~ISMEAR = -5~~
	~~LORBIT=11~~

	~~ISPIN=2~~
	~~MAGMOM = 1~~

	~~== Used INCAR Tags ==~~
	~~{{TAG\|ENCUT}}, {{TAG\|ICHARG}}, {{TAG\|ISMEAR}}, {{TAG\|ISPIN}}, {{TAG\|ISTART}}, {{TAG\|LORBIT}}, {{TAG\|MAGMOM}}, {{TAG\|SYSTEM}}~~

	== Download ==		== Download ==

Karsai at 14:05, 16 February 2017

2017-02-16T14:05:48Z

← Older revision		Revision as of 14:05, 16 February 2017
Line 1:		Line 1:
	*INCAR		*{{TAG\|INCAR}}
	SYSTEM = fcc Ni		SYSTEM = fcc Ni
	ISTART = 0 ; ICHARG=2		ISTART = 0 ; ICHARG=2
Line 9:		Line 9:
	MAGMOM = 1		MAGMOM = 1

	*KPOINTS		*{{TAG\|KPOINTS}}
	k-points		k-points
	0		0
Line 16:		Line 16:
	0 0 0		0 0 0

	*POSCAR		*{{TAG\|POSCAR}}
	fcc:		fcc:
	3.53		3.53
Line 45:		Line 45:
	rm dos.dat plotfile		rm dos.dat plotfile
	</pre>		</pre>

			SYSTEM = fcc Ni
			ISTART = 0 ; ICHARG=2
			ENCUT = 270
			ISMEAR = -5
			LORBIT=11

			ISPIN=2
			MAGMOM = 1

			== Used INCAR Tags ==
			{{TAG\|ENCUT}}, {{TAG\|ICHARG}}, {{TAG\|ISMEAR}}, {{TAG\|ISPIN}}, {{TAG\|ISTART}}, {{TAG\|LORBIT}}, {{TAG\|MAGMOM}}, {{TAG\|SYSTEM}}

	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/2_8_fccNi_dos.tgz 2_8_fccNi_dos.tgz]		[http://www.vasp.at/vasp-workshop/examples/2_8_fccNi_dos.tgz 2_8_fccNi_dos.tgz]

	----		----
	[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]		[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]

	[[Category:Examples]]		[[Category:Examples]]

Vaspmaster at 18:09, 4 June 2012

2012-06-04T18:09:01Z

← Older revision		Revision as of 18:09, 4 June 2012
Line 47:		Line 47:

	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/~~name~~.tgz ~~name~~.tgz]		[http://www.vasp.at/vasp-workshop/examples/2_8_fccNi_dos.tgz 2_8_fccNi_dos.tgz]

	----		----

Vaspmaster: Created page with 'INCAR SYSTEM = fcc Ni ISTART = 0 ; ICHARG=2 ENCUT = 270 ISMEAR = -5 LORBIT=11 ISPIN=2 MAGMOM = 1 KPOINTS k-points 0 Monkhorst Pack 11 11 11 0 0…'

2012-06-04T17:48:54Z

Created page with '*INCAR SYSTEM = fcc Ni ISTART = 0 ; ICHARG=2 ENCUT = 270 ISMEAR = -5 LORBIT=11 ISPIN=2 MAGMOM = 1 *KPOINTS k-points 0 Monkhorst Pack 11 11 11 0 0…'

New page

*INCAR
SYSTEM = fcc Ni
ISTART = 0 ; ICHARG=2
ENCUT = 270
ISMEAR = -5
LORBIT=11

ISPIN=2
MAGMOM = 1

*KPOINTS
k-points
0
Monkhorst Pack
11 11 11
0 0 0

*POSCAR
fcc:
3.53
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
1
cartesian
0 0 0

*The bash-script <tt>plotdos</tt> invokes ''awk'' and ''gnuplot'' to get the DOS from the {{FILE|vasprun.xml}} file and plot it.
<pre>
awk 'BEGIN{i=1} /dos>/,\
/\/dos>/ \
{a[i]=$2 ; b[i]=$3 ; i=i+1} \
END{for (j=12;j<i-5;j++) print a[j],b[j]}' vasprun.xml > dos.dat

ef=`awk '/efermi/ {print $3}' vasprun.xml`

cat >plotfile<<!
# set term postscript enhanced eps colour lw 2 "Helvetica" 20
# set output "optics.eps"
plot "dos.dat" using (\$1-$ef):(\$2) w lp
!

gnuplot -persist plotfile

rm dos.dat plotfile
</pre>

== Download ==
[http://www.vasp.at/vasp-workshop/examples/name.tgz name.tgz]

----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]

[[Category:Examples]]