[WARNING] W size reduced due to symmetry
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
-
- Posts: 29
- Joined: Tue Apr 12, 2011 8:07 am
[WARNING] W size reduced due to symmetry
Dear all
I run BSE.in and actually find the two warning in following:
<---> [01] Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] RL shells
<---> [02.04] K-grid lattice
<---> [02.05] Energies [ev] & Occupations
<---> [03] Transferred momenta grid
<---> [M 0.170 Gb] Alloc bare_qpg ( 0.156)
<---> [04] Coloumb potential Random Integration (RIM)
<---> [05] Coloumb potential CutOff :box
<03s> Box |####################| [100%] 02s(E) 02s(X)
<03s> [06] External QP corrections (X)
<03s> [07] Static Dielectric Matrix
<03s> [08] External QP corrections (K)
<04s> [WARNING] W size reduced due to symmetry constraints
<04s> [BSE-W] W size forced by symmetry to be : 215
<04s> [09] Bethe-Salpeter Kernel
<04s> [RESTARTer] Section(s) completed for ./SAVE//db.BS_Q1 :9
<04s> [BSE] Kernel dimension : 71604
<04s> [09.01] Screened interaction header I/O
<49s> Filling Estimation |####################| [100%] 44s(E) 44s(X)
<49s> [P 01] Kernel filling [o/o] 100.0000
<49s> [WARNING]Exchange FFT size is too big. RL vectors reduced to 1007
<49s> [M 0.521 Gb] Alloc WF ( 0.351)
<49s> [FFT-BSK] Mesh size: 14 14 44
<54s> [WF-BSK loader] Wfs (re)loading |## | [014%] 05s(E) 35s( <59s> [WF-BSK loader] Wfs (re)loading |##### | [029%] 10s(E) 34s( <01m-04s> [WF-BSK loader] Wfs (re)loading |######### | [045%] 15s(E) <01m-09s> [WF-BSK loader] Wfs (re)loading |############ | [060%] 20s(E) <01m-15s> [WF-BSK loader] Wfs (re)loading |############### | [075%] 25s(E) <01m-20s> [WF-BSK loader] Wfs (re)loading |################## | [091%] 31s(E) <01m-22s> [WF-BSK loader] Wfs (re)loading |####################| [100%] 33s(E) 33s(X)
<01m-24s> [M 0.647 Gb] Alloc BS_W ( 0.125)
<01m-25s> [09.01] Main loop
-----------------------------------------------------------------------
# __ __ ______ __ __ _______ ______
# | \ / \ / \ | \ / \| \ / \
# \$$\ / $$| $$$$$$\| $$\ / $$| $$$$$$$\| $$$$$$\
# \$$\/ $$ | $$__| $$| $$$\ / $$$| $$__/ $$| $$ | $$
# \$$ $$ | $$ $$| $$$$\ $$$$| $$ $$| $$ | $$
# \$$$$ | $$$$$$$$| $$\$$ $$ $$| $$$$$$$\| $$ | $$
# | $$ | $$ | $$| $$ \$$$| $$| $$__/ $$| $$__/ $$
# | $$ | $$ | $$| $$ \$ | $$| $$ $$ \$$ $$
# \$$ \$$ \$$ \$$ \$$ \$$$$$$$ \$$$$$$
#
# GPL Version 3.2.5 Revision 1015
# http://www.yambo-code.org
#
em1s # [R Xs] Static Inverse Dielectric Matrix
optics # [R OPT] Optics
bse # [R BSK] Bethe Salpeter Equation.
bss # [R BSS] Bethe Salpeter Equation solver
rim_cut # [R RIM CUT] Coulomb interaction
setup # [R INI] Initialization
StdoHash= 20 # [IO] Live-timing Hashes
Nelectro= 34.00000 # Electrons number
FFTGvecs= 3000 RL # [FFT] Plane-waves
MaxGvecs= 1000 RL # [INI] Max number of G-vectors planned to use
NonPDirs= "none" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...)
RandQpts=1000000 # [RIM] Number of random q-points in the BZ
RandGvec=1 RL # [RIM] Coulomb interaction RS components
#QpgFull # [F RIM] Coulomb interaction: Full matrix
% Em1Anys
0.00 | 0.00 | 0.00 | # [RIM] X Y Z Static Inverse dielectric matrix
%
IDEm1Ref=0 # [RIM] Dielectric matrix reference component 1(x)/2(y)/3(z)
CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere
% CUTBox
0.00 | 0.00 | 66.00 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
#CUTCol_test # [CUT] Perform a cutoff test in R-space
KfnQPdb= "none" # [EXTQP BSK BSS] Database
KfnQP_N= 1 # [EXTQP BSK BSS] Interpolation neighbours
% KfnQP_E
0.300000 | 1.000000 | 1.000000 | # [EXTQP BSK BSS] E parameters (c/v) eV|adim|adim
%
% KfnQP_Wv
0.00 | 0.00 | 0.00 | # [EXTQP BSK BSS] W parameters (valence) eV|adim|eV^-1
%
% KfnQP_Wc
0.00 | 0.00 | 0.00 | # [EXTQP BSK BSS] W parameters (conduction) eV|adim|eV^-1
%
KfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP BSK BSS] Z factor (c/v)
BSresKmod= "xc" # [BSK] Resonant Kernel mode. (`x`;`c`;`d`)
BScplKmod= "none" # [BSK] Coupling Kernel mode. (`x`;`c`;`d`;`u`)
% BSEBands
1 | 30 | # [BSK] Bands range
%
BSENGBlk= 400 RL # [BSK] Screened interaction block size
BSENGexx= 6000 RL # [BSK] Exchange components
#ALLGexx # [BSS] Force the use use all RL vectors for the exchange part
% BSEEhEny
-1.000000 |-1.000000 | eV # [BSK] Electron-hole energy range
%
XfnQPdb= "none" # [EXTQP Xd] Database
XfnQP_N= 1 # [EXTQP Xd] Interpolation neighbours
% XfnQP_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP Xd] E parameters (c/v) eV|adim|adim
%
% XfnQP_Wv
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters (valence) eV|adim|eV^-1
%
% XfnQP_Wc
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters (conduction) eV|adim|eV^-1
%
XfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP Xd] Z factor (c/v)
% QpntsRXs
1 | 91 | # [Xs] Transferred momenta
%
% BndsRnXs
1 | 300 | # [Xs] Polarization function bands
%
NGsBlkXs= 400 RL # [Xs] Response block size
CGrdSpXs= 100.0000 # [Xs] [o/o] Coarse grid controller
% EhEngyXs
-1.000000 |-1.000000 | eV # [Xs] Electron-hole energy range
%
% LongDrXs
0.1000E-4 | 0.000 | 0.000 | # [Xs] [cc] Electric Field
%
DrudeWXs= ( 0.00 , 0.00 ) eV # [Xs] Drude plasmon
BSSmod= "h" # [BSS] Solvers `h/d/i/t`
% BEnRange
0.00000 | 7.00000 | eV # [BSS] Energy range
%
% BDmRange
0.0100 | 0.1000 | eV # [BSS] Damping range
%
BEnSteps= 700 # [BSS] Energy steps
% BLongDir
1.000000 | 0.000000 | 0.000000 | # [BSS] [cc] Electric Field
%
BSHayTrs= -0.02000 # [BSS] [o/o] Haydock treshold. Strict(>0)/Average(<0)
#BSHayTer # [BSS] Terminate Haydock continuos fraction
---------------------------
Best Regards
Davoud Vahedi,
Dept. of Physics,
Faculty of Science,
Ferdowsi University of Mashhad ,
Mashhad ,
Iran .
I run BSE.in and actually find the two warning in following:
<---> [01] Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] RL shells
<---> [02.04] K-grid lattice
<---> [02.05] Energies [ev] & Occupations
<---> [03] Transferred momenta grid
<---> [M 0.170 Gb] Alloc bare_qpg ( 0.156)
<---> [04] Coloumb potential Random Integration (RIM)
<---> [05] Coloumb potential CutOff :box
<03s> Box |####################| [100%] 02s(E) 02s(X)
<03s> [06] External QP corrections (X)
<03s> [07] Static Dielectric Matrix
<03s> [08] External QP corrections (K)
<04s> [WARNING] W size reduced due to symmetry constraints
<04s> [BSE-W] W size forced by symmetry to be : 215
<04s> [09] Bethe-Salpeter Kernel
<04s> [RESTARTer] Section(s) completed for ./SAVE//db.BS_Q1 :9
<04s> [BSE] Kernel dimension : 71604
<04s> [09.01] Screened interaction header I/O
<49s> Filling Estimation |####################| [100%] 44s(E) 44s(X)
<49s> [P 01] Kernel filling [o/o] 100.0000
<49s> [WARNING]Exchange FFT size is too big. RL vectors reduced to 1007
<49s> [M 0.521 Gb] Alloc WF ( 0.351)
<49s> [FFT-BSK] Mesh size: 14 14 44
<54s> [WF-BSK loader] Wfs (re)loading |## | [014%] 05s(E) 35s( <59s> [WF-BSK loader] Wfs (re)loading |##### | [029%] 10s(E) 34s( <01m-04s> [WF-BSK loader] Wfs (re)loading |######### | [045%] 15s(E) <01m-09s> [WF-BSK loader] Wfs (re)loading |############ | [060%] 20s(E) <01m-15s> [WF-BSK loader] Wfs (re)loading |############### | [075%] 25s(E) <01m-20s> [WF-BSK loader] Wfs (re)loading |################## | [091%] 31s(E) <01m-22s> [WF-BSK loader] Wfs (re)loading |####################| [100%] 33s(E) 33s(X)
<01m-24s> [M 0.647 Gb] Alloc BS_W ( 0.125)
<01m-25s> [09.01] Main loop
-----------------------------------------------------------------------
# __ __ ______ __ __ _______ ______
# | \ / \ / \ | \ / \| \ / \
# \$$\ / $$| $$$$$$\| $$\ / $$| $$$$$$$\| $$$$$$\
# \$$\/ $$ | $$__| $$| $$$\ / $$$| $$__/ $$| $$ | $$
# \$$ $$ | $$ $$| $$$$\ $$$$| $$ $$| $$ | $$
# \$$$$ | $$$$$$$$| $$\$$ $$ $$| $$$$$$$\| $$ | $$
# | $$ | $$ | $$| $$ \$$$| $$| $$__/ $$| $$__/ $$
# | $$ | $$ | $$| $$ \$ | $$| $$ $$ \$$ $$
# \$$ \$$ \$$ \$$ \$$ \$$$$$$$ \$$$$$$
#
# GPL Version 3.2.5 Revision 1015
# http://www.yambo-code.org
#
em1s # [R Xs] Static Inverse Dielectric Matrix
optics # [R OPT] Optics
bse # [R BSK] Bethe Salpeter Equation.
bss # [R BSS] Bethe Salpeter Equation solver
rim_cut # [R RIM CUT] Coulomb interaction
setup # [R INI] Initialization
StdoHash= 20 # [IO] Live-timing Hashes
Nelectro= 34.00000 # Electrons number
FFTGvecs= 3000 RL # [FFT] Plane-waves
MaxGvecs= 1000 RL # [INI] Max number of G-vectors planned to use
NonPDirs= "none" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...)
RandQpts=1000000 # [RIM] Number of random q-points in the BZ
RandGvec=1 RL # [RIM] Coulomb interaction RS components
#QpgFull # [F RIM] Coulomb interaction: Full matrix
% Em1Anys
0.00 | 0.00 | 0.00 | # [RIM] X Y Z Static Inverse dielectric matrix
%
IDEm1Ref=0 # [RIM] Dielectric matrix reference component 1(x)/2(y)/3(z)
CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere
% CUTBox
0.00 | 0.00 | 66.00 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
#CUTCol_test # [CUT] Perform a cutoff test in R-space
KfnQPdb= "none" # [EXTQP BSK BSS] Database
KfnQP_N= 1 # [EXTQP BSK BSS] Interpolation neighbours
% KfnQP_E
0.300000 | 1.000000 | 1.000000 | # [EXTQP BSK BSS] E parameters (c/v) eV|adim|adim
%
% KfnQP_Wv
0.00 | 0.00 | 0.00 | # [EXTQP BSK BSS] W parameters (valence) eV|adim|eV^-1
%
% KfnQP_Wc
0.00 | 0.00 | 0.00 | # [EXTQP BSK BSS] W parameters (conduction) eV|adim|eV^-1
%
KfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP BSK BSS] Z factor (c/v)
BSresKmod= "xc" # [BSK] Resonant Kernel mode. (`x`;`c`;`d`)
BScplKmod= "none" # [BSK] Coupling Kernel mode. (`x`;`c`;`d`;`u`)
% BSEBands
1 | 30 | # [BSK] Bands range
%
BSENGBlk= 400 RL # [BSK] Screened interaction block size
BSENGexx= 6000 RL # [BSK] Exchange components
#ALLGexx # [BSS] Force the use use all RL vectors for the exchange part
% BSEEhEny
-1.000000 |-1.000000 | eV # [BSK] Electron-hole energy range
%
XfnQPdb= "none" # [EXTQP Xd] Database
XfnQP_N= 1 # [EXTQP Xd] Interpolation neighbours
% XfnQP_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP Xd] E parameters (c/v) eV|adim|adim
%
% XfnQP_Wv
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters (valence) eV|adim|eV^-1
%
% XfnQP_Wc
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters (conduction) eV|adim|eV^-1
%
XfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP Xd] Z factor (c/v)
% QpntsRXs
1 | 91 | # [Xs] Transferred momenta
%
% BndsRnXs
1 | 300 | # [Xs] Polarization function bands
%
NGsBlkXs= 400 RL # [Xs] Response block size
CGrdSpXs= 100.0000 # [Xs] [o/o] Coarse grid controller
% EhEngyXs
-1.000000 |-1.000000 | eV # [Xs] Electron-hole energy range
%
% LongDrXs
0.1000E-4 | 0.000 | 0.000 | # [Xs] [cc] Electric Field
%
DrudeWXs= ( 0.00 , 0.00 ) eV # [Xs] Drude plasmon
BSSmod= "h" # [BSS] Solvers `h/d/i/t`
% BEnRange
0.00000 | 7.00000 | eV # [BSS] Energy range
%
% BDmRange
0.0100 | 0.1000 | eV # [BSS] Damping range
%
BEnSteps= 700 # [BSS] Energy steps
% BLongDir
1.000000 | 0.000000 | 0.000000 | # [BSS] [cc] Electric Field
%
BSHayTrs= -0.02000 # [BSS] [o/o] Haydock treshold. Strict(>0)/Average(<0)
#BSHayTer # [BSS] Terminate Haydock continuos fraction
---------------------------
Best Regards
Davoud Vahedi,
Dept. of Physics,
Faculty of Science,
Ferdowsi University of Mashhad ,
Mashhad ,
Iran .
Dept. of Physics,Faculty of Science,Iran.
- Daniele Varsano
- Posts: 3881
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: [WARNING] W size reduced due to symmetry
Dear Davoud,
please note that you asked for FFT Gvec (3000) more than the max allowed as you set MaxGvecs=1000.
MaxGvec is the maximum number of G-vec you are planning to use in all calculations. If you want
to use more than that you have to remove that variables. and probably rerun the setup if you included this
variable also in the setup run.
Best,
Daniele
please note that you asked for FFT Gvec (3000) more than the max allowed as you set MaxGvecs=1000.
MaxGvec is the maximum number of G-vec you are planning to use in all calculations. If you want
to use more than that you have to remove that variables. and probably rerun the setup if you included this
variable also in the setup run.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
-
- Posts: 29
- Joined: Tue Apr 12, 2011 8:07 am
Re: [WARNING] W size reduced due to symmetry
Dear Varsano
Thank you for reply.I have other quastions. I read paper (Coupling of excitons and defect states in boron-nitride nanostructures,PHYSICAL REVIEW B 83, 144115 (2011)
) and have many quastions.
1-in Ref. 43 "40000 G vectors for the exchange" and "35000 for the correlation part of the self-energy ", These numbers are in accordance with one of the parameters in GW runlevel ?
2-in Ref. 44 "3000 bands" and "3833 G vectors for the dielectric matrix",
and "35000 G vectors for the wave functions", These numbers are in accordance with one of the parameters in BSE runlevel ?
3-in Ref. 45 "bands 300 to 500" and "10 eV cutoff on the electron-hole pair energy" and "20000 G vectors for the electronic wave functions", These numbers are in accordance with one of the parameters in BSE runlevel ?
Best Regards
Thank you for reply.I have other quastions. I read paper (Coupling of excitons and defect states in boron-nitride nanostructures,PHYSICAL REVIEW B 83, 144115 (2011)
) and have many quastions.
1-in Ref. 43 "40000 G vectors for the exchange" and "35000 for the correlation part of the self-energy ", These numbers are in accordance with one of the parameters in GW runlevel ?
2-in Ref. 44 "3000 bands" and "3833 G vectors for the dielectric matrix",
and "35000 G vectors for the wave functions", These numbers are in accordance with one of the parameters in BSE runlevel ?
3-in Ref. 45 "bands 300 to 500" and "10 eV cutoff on the electron-hole pair energy" and "20000 G vectors for the electronic wave functions", These numbers are in accordance with one of the parameters in BSE runlevel ?
Best Regards
Dept. of Physics,Faculty of Science,Iran.
- Daniele Varsano
- Posts: 3881
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: [WARNING] W size reduced due to symmetry
Dear Davood,
my answer to your questions is :
1) yes
2) yes
3) yes
Anyway if you want more details you should ask to some of the authors of that paper.
Best,
Daniele
my answer to your questions is :
1) yes
2) yes
3) yes
Anyway if you want more details you should ask to some of the authors of that paper.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
-
- Posts: 29
- Joined: Tue Apr 12, 2011 8:07 am
Re: [WARNING] W size reduced due to symmetry
Dear Marini
I read paper (Coupling of excitons and defect states in boron-nitride nanostructures,PHYSICAL REVIEW B 83, 144115 (2011)) and have many quastions.
1-In Ref. 43 "40000 G vectors for the exchange" and "35000 for the correlation part of the self-energy ", Which the parameters in GW runlevel in accordance with those?
2-In Ref. 44 "3000 bands" and "3833 G vectors for the dielectric matrix",
and "35000 G vectors for the wave functions", Which the parameters in BSE runlevel in accordance with those?
3-In Ref. 45 "bands 300 to 500" and "10 eV cutoff on the electron-hole pair energy" and "20000 G vectors for the electronic wave functions", Which the parameters in BSE runlevel in accordance with those?
Best Regards
I read paper (Coupling of excitons and defect states in boron-nitride nanostructures,PHYSICAL REVIEW B 83, 144115 (2011)) and have many quastions.
1-In Ref. 43 "40000 G vectors for the exchange" and "35000 for the correlation part of the self-energy ", Which the parameters in GW runlevel in accordance with those?
2-In Ref. 44 "3000 bands" and "3833 G vectors for the dielectric matrix",
and "35000 G vectors for the wave functions", Which the parameters in BSE runlevel in accordance with those?
3-In Ref. 45 "bands 300 to 500" and "10 eV cutoff on the electron-hole pair energy" and "20000 G vectors for the electronic wave functions", Which the parameters in BSE runlevel in accordance with those?
Best Regards
Dept. of Physics,Faculty of Science,Iran.
- Daniele Varsano
- Posts: 3881
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: [WARNING] W size reduced due to symmetry
Dear Davoud,
Exchnage: EXXRLvcs
Correaltion: NGsBlkXp
Bands for the screening: BndsRnXs
G vector for the screening: NGsBlkXs
G-vec wave functiond: FFTGvecs
ands in BSE: BSEBands
electron-hole pair energy: BSEEhEny
G vec for wfs: FFTGvecs
Hope it is clear,
Best,
Daniele
yambo -x1-In Ref. 43 "40000 G vectors for the exchange" and "35000 for the correlation part of the self-energy ", Which the parameters in GW runlevel in accordance with those?
Exchnage: EXXRLvcs
Correaltion: NGsBlkXp
yambo -b2-In Ref. 44 "3000 bands" and "3833 G vectors for the dielectric matrix",
and "35000 G vectors for the wave functions", Which the parameters in BSE runlevel in accordance with those?
Bands for the screening: BndsRnXs
G vector for the screening: NGsBlkXs
G-vec wave functiond: FFTGvecs
yambo -k sex3-In Ref. 45 "bands 300 to 500" and "10 eV cutoff on the electron-hole pair energy" and "20000 G vectors for the electronic wave functions", Which the parameters in BSE runlevel in accordance with those?
ands in BSE: BSEBands
electron-hole pair energy: BSEEhEny
G vec for wfs: FFTGvecs
Hope it is clear,
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
-
- Posts: 29
- Joined: Tue Apr 12, 2011 8:07 am
Re: [WARNING] W size reduced due to symmetry
Dear Varsano,
Thank you for your reply,
We want to plot wave function of excitons.(output file of Hydrogen_chain in tutorial, ''o-BSE_RIM.exc_3d_1.xsf'').We use of ''XcrySden-1.4.1 bin-static'' version, but can not see exitons, we post figure of this output.
Thank you for your reply,
We want to plot wave function of excitons.(output file of Hydrogen_chain in tutorial, ''o-BSE_RIM.exc_3d_1.xsf'').We use of ''XcrySden-1.4.1 bin-static'' version, but can not see exitons, we post figure of this output.
You do not have the required permissions to view the files attached to this post.
Dept. of Physics,Faculty of Science,Iran.
- Daniele Varsano
- Posts: 3881
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: [WARNING] W size reduced due to symmetry
Dear Davood,
if your run of BSE and ypp was successful, you can plot the exciton wavefunction drawing the corresponding isosurfaces using
the tool datagrid of xcrysden.
You can have a look here:
http://www.xcrysden.org/doc/density.html
on how plot it. Once the isosurface is plotted, you can play with the isosurface value.
Cheers,
Daniele
if your run of BSE and ypp was successful, you can plot the exciton wavefunction drawing the corresponding isosurfaces using
the tool datagrid of xcrysden.
You can have a look here:
http://www.xcrysden.org/doc/density.html
on how plot it. Once the isosurface is plotted, you can play with the isosurface value.
Cheers,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
-
- Posts: 29
- Joined: Tue Apr 12, 2011 8:07 am
Re: [WARNING] W size reduced due to symmetry
Dear Daniele
Thank you for reply. My problem is solved.
Best Regards
Thank you for reply. My problem is solved.
Best Regards
Dept. of Physics,Faculty of Science,Iran.