Optics at the independent particle level - Revision history

Yambowikiadmin: /* Optics runlevel */

2023-02-09T09:26:49Z

Optics runlevel

← Older revision		Revision as of 09:26, 9 February 2023
Line 62:		Line 62:
	# Compute the ''dipoles'', i.e. matrix elements of '''p'''		# Compute the ''dipoles'', i.e. matrix elements of '''p'''
	# Write the dipoles to disk as ''Full/ndb.dip*'' databases. This you can see in the report file:		# Write the dipoles to disk as ''Full/ndb.dip*'' databases. This you can see in the report file:
	$ grep -A20 "WR" r-~~Full_optics_chi~~		$ grep -A20 "WR" r-Full_optics_dipoles_chi
	yambo 4.5 (or before)		yambo 4.5 (or before)
	[WR./Full//ndb.dip_iR_and_P]		[WR./Full//ndb.dip_iR_and_P]
Line 90:		Line 90:
	Dipoles computed : R V P		Dipoles computed : R V P
	Wavefunctions : Slater exchange(X)+Perdew & Zunger(C)		Wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
	- S/N 003471 ---------------------------------------------- v.05.00.01 r.~~19547~~ -		- S/N 003471 ---------------------------------------------- v.05.01.01 r.21242 -


	<ol start="5">		<ol start="5">
	<li>Finally, Yambo computes the non-interacting susceptibility ''X<sub>0</sub>'' for this ''q'', and writes the dielectric function inside the ''o-Full.eps_q1_ip'' file for plotting</li>		<li>Finally, Yambo computes the non-interacting susceptibility ''X<sub>0</sub>'' for this ''q'', and writes the dielectric function inside the ''o-Full.eps_q1_ip'' file for plotting</li>

Davide: /* Non-local commutator */

2021-03-30T08:48:59Z

Non-local commutator

← Older revision		Revision as of 08:48, 30 March 2021
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	$ yambo -F yambo.in_IP -J '''6Ry_NoVnl''' -o c		$ yambo -F yambo.in_IP -J '''6Ry_NoVnl''' -o c
	change back		change back
	% LongDrXd		% LongDrXd
	1.000000 \| 0.000000 \| 0.000000 \| # [Xd] [cc] Electric Field		1.000000 \| 0.000000 \| 0.000000 \| # [Xd] [cc] Electric Field
	%		%
	and run		and run
	$ yambo -F yambo.in_IP -J 6Ry_NoVnl		$ yambo -F yambo.in_IP -J 6Ry_NoVnl

Davide: /* Non-local commutator */

2021-03-30T08:48:42Z

Non-local commutator

← Older revision		Revision as of 08:48, 30 March 2021
Line 134:		Line 134:
	Last, we show the effect of switching off the non-local commutator term (see ''[Vnl,r]'' in the equation at the top of the page) due to the pseudopotential. As there is no option to do this inside yambo, you need to hide the database file. Change back to the ''q \|\| (1 0 0)'' direction, and launch yambo with a different <code>-J</code> option:		Last, we show the effect of switching off the non-local commutator term (see ''[Vnl,r]'' in the equation at the top of the page) due to the pseudopotential. As there is no option to do this inside yambo, you need to hide the database file. Change back to the ''q \|\| (1 0 0)'' direction, and launch yambo with a different <code>-J</code> option:
	$ mv SAVE/ns.kb_pp_pwscf SAVE/ns.kb_pp_pwscf_'''OFF'''		$ mv SAVE/ns.kb_pp_pwscf SAVE/ns.kb_pp_pwscf_'''OFF'''
	$ yambo -F yambo.in_IP -J '''6Ry_NoVnl''' -o c ~~''(~~change ~~to q~~ \|\| ~~100)''~~		$ yambo -F yambo.in_IP -J '''6Ry_NoVnl''' -o c
			change back
			% LongDrXd
			1.000000 \| 0.000000 \| 0.000000 \| # [Xd] [cc] Electric Field
			%
			and run
	$ yambo -F yambo.in_IP -J 6Ry_NoVnl		$ yambo -F yambo.in_IP -J 6Ry_NoVnl
	Note the warning in the output:		Note the warning in the output:

Davide: /* q-direction */

2021-03-30T08:46:25Z

q-direction

← Older revision		Revision as of 08:46, 30 March 2021
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	%		%
	...		...
	$ yambo -F yambo.in_IP -J 6Ry ~~-V RL~~		$ yambo -F yambo.in_IP -J 6Ry
	This time yambo reads from the ''6Ry'' folder, so it does not need to compute the dipole matrix elements again, and the calculation is fast. Plotting gives:		This time yambo reads from the ''6Ry'' folder, so it does not need to compute the dipole matrix elements again, and the calculation is fast. Plotting gives:
	$ gnuplot		$ gnuplot

Davide: /* Energy cut off */

2021-03-30T08:44:19Z

Energy cut off

← Older revision		Revision as of 08:44, 30 March 2021
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	[[Variables#FFTGvecs\|FFTGvecs]]= '''6''' '''Ry''' # [FFT] Plane-waves		[[Variables#FFTGvecs\|FFTGvecs]]= '''6''' '''Ry''' # [FFT] Plane-waves
	Save the input file and launch the code again:		Save the input file and launch the code again:
	$ yambo -F yambo.in_IP '''-J 6Ry ~~-V RL~~'''		$ yambo -F yambo.in_IP '''-J 6Ry'''
	and then plot the ''o-Full.eps_q1_ip'' and ''o-6Ry.eps_q1_ip'' files:		and then plot the ''o-Full.eps_q1_ip'' and ''o-6Ry.eps_q1_ip'' files:
	$ gnuplot		$ gnuplot

Davide: /* Optics runlevel */

2021-03-30T08:42:09Z

Optics runlevel

@@ Line 63: / Line 63: @@
 # Write the dipoles to disk as ''Full/ndb.dip*'' databases. This you can see in the report file:
   $ grep -A20 "WR" r-Full_optics_chi
   [WR./Full//ndb.dip_iR_and_P]
   Brillouin Zone Q/K grids (IBZ/BZ):  14   72   14   72
@@ Line 72: / Line 73: @@
   [r,Vnl] included       :yes
   ...
 <ol start="5">
 <li>Finally, Yambo computes the non-interacting susceptibility ''X<sub>0</sub>'' for this ''q'', and writes the dielectric function inside the ''o-Full.eps_q1_ip'' file for plotting</li>

Davide: /* Optics runlevel */

2021-03-30T08:40:41Z

Optics runlevel

← Older revision		Revision as of 08:40, 30 March 2021
Line 56:		Line 56:
	$ ls		$ ls
	Full SAVE yambo.in_IP r_setup		Full SAVE yambo.in_IP r_setup
	o-Full.eel_q1_ip o-Full.eps_q1_ip r-~~Full_optics_chi~~		o-Full.eel_q1_ip o-Full.eps_q1_ip r-Full_optics_*
	Let's take a moment to understand what Yambo has done inside the Optics runlevel:		Let's take a moment to understand what Yambo has done inside the Optics runlevel:
	# Compute the ''[x,Vnl]'' term		# Compute the ''[x,Vnl]'' term

Davide: /* Optics runlevel */

2021-03-30T08:39:48Z

Optics runlevel

← Older revision		Revision as of 08:39, 30 March 2021
Line 38:		Line 38:
	$ yambo -F yambo.in_IP -J Full		$ yambo -F yambo.in_IP -J Full
	...		...
	<---> [05] ~~Optics~~		<---> [04] Dipoles
	~~<---> [LA] SERIAL linear algebra~~
	<---> [DIP] Checking dipoles header		<---> [DIP] Checking dipoles header
			<---> [WARNING] DIPOLES database not correct or missing
	<---> [x,Vnl] computed using 4 projectors		<---> [x,Vnl] computed using 4 projectors
	<~~---> [M 0.017 Gb] Alloc WF ( 0.016)~~		<04s> Dipoles: P, V and iR (T) \|########################################\| [100%] 04s(E) 04s(X)
	~~<---> [WF] Performing Wave-Functions I/O from ./SAVE~~		<04s> [DIP] Writing dipoles header
	~~<01s~~> Dipoles: P and iR (T): \|########################################\| [100%] ~~01s~~(E) ~~01s~~(X)		<04s> [WARNING] Only commutator with non-local pseudopotential contribution included in position and velocity dipol
	<~~01s~~> [M ~~0.001 Gb~~] ~~Free WF ( 0.016)~~		<04s> [05] Optics
	<~~01s~~> [DIP] ~~Writing~~ dipoles header		<04s> [LA] SERIAL linear algebra
	<~~01s~~> [X-CG] R(p) Tot o/o(of R) : ~~5501~~ 52992 100		<04s> [DIP] Checking dipoles header
	<~~01s~~> Xo@q[1] \|########################################\| [100%] --(E) --(X)		<04s> [X-CG] R(p) Tot o/o(of R): 5499 52992 100
	<~~01s~~> [06] Game Over & Game summary		<05s> Xo@q[1] \|########################################\| [100%] --(E) --(X)
			<05s> [06] Timing Overview
			<05s> [07] Memory Overview
			<05s> [08] Game Over & Game summary

	$ ls		$ ls

Davide: /* Choosing input parameters */

2021-03-30T08:37:06Z

Choosing input parameters

← Older revision		Revision as of 08:37, 30 March 2021
Line 15:		Line 15:

	== Choosing input parameters ==		== Choosing input parameters ==
	Enter the folder for bulk hBN that contains the ''SAVE'' directory, run the initialization and generate the input file. From <code>yambo -H</code> you should understand that the correct option is <code>yambo -o c</code>. Let's add some command line options:		Enter the folder for bulk hBN that contains the ''SAVE'' directory, run the initialization and generate the input file.
			From <code>yambo -h</code> you should understand that the correct option is <code>yambo -optics c</code> (or <code>yambo -o c</code>). Let's add some command line options:
	<!--If you have already worked in this folder, you might like to clean up any old files, and run the initialization again:		<!--If you have already worked in this folder, you might like to clean up any old files, and run the initialization again:
	cd YAMBO_TUTORIALS/hBN/YAMBO		cd YAMBO_TUTORIALS/hBN/YAMBO

Conor: /* Prerequisites */

2019-11-07T09:30:35Z

Prerequisites

← Older revision		Revision as of 09:30, 7 November 2019
Line 6:		Line 6:

	== Prerequisites ==		== Prerequisites ==
			[[File:Yambo-handbook-v4.1.2-p-3.png\|thumb\|Cheatsheet on linear response\|150px]]
	* You must first complete the [[Modules#How to use Yambo\|How to use Yambo]] modules		* You must first complete the [[Modules#How to use Yambo\|How to use Yambo]] modules