BSE calculation stopped
Posted: Mon Jan 25, 2021 5:42 pm
Dear Moderators,
I am running a BSE calculation for a 2D heterostructure system. But after, sometimes the run stopped uncompleted and without an error. Could you please assist on the way out?
See part of the content of my report file:
[WARNING]Non periodic geometry and unit cell are incompatible
[05] Coloumb potential CutOff :box z
====================================
[RD./2D_WR_WC//ndb.cutoff]----------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 802 1600 802 1600
CutOff Geometry :box z
Coulomb cutoff potential :box z 56.000
Box sides length [au]: 0.00000 0.00000 56.00000
Sphere/Cylinder radius [au]: 0.000000
Cylinder length [au]: 0.000000
RL components : 31395
RL components used in the sum : 182079
RIM corrections included :yes
RIM RL components : 105
RIM random points : 1000000
- S/N 003636 -------------------------- v.04.05.00 r.09122 -
[05.01] External/Internal QP corrections
========================================
[K]Fermi Level [ev]: 0.000000
[K]VBM / CBm [ev]: 0.000000 3.222326
[K]Electronic Temp. [ev K]: 0.00 0.00
[K]Bosonic Temp. [ev K]: 0.00 0.00
[K]Finite Temperature mode: no
[K]El. density [cm-3]: 0.129E+24
[K]States summary : Full Metallic Empty
0001-0018 0019-0400
[K]Indirect Gaps [ev]: 3.222326 5.421104
[K]Direct Gaps [ev]: 4.379939 6.607738
[QP apply] Ind. Gap Correction [ev]: 1.603000
Timing [Min/Max/Average]: 02s/02s/02s
[06] Dipoles
============
[WARNING] DIPOLES database not correct or not present
[RD./SAVE//ns.kb_pp_pwscf]----------------------------------
Fragmentation :yes
- S/N 003636 -------------------------- v.04.05.00 r.09122 -
[WARNING] [x,Vnl] slows the Dipoles computation. To neglect it rename the ns.kb_pp file
[WF-Oscillators/G space loader] Normalization (few states) min/max :0.111E-10 1.00
[WR./2D_WR_WC//ndb.dipoles]---------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 802 1600 802 1600
RL vectors (WF): 31395
Fragmentation :yes
Electronic Temperature [K]: 0.000000
Bosonic Temperature [K]: 0.000000
X band range : 1 400
X band range limits : 18 19
X e/h energy range [ev]:-1.000000 -1.000000
RL vectors in the sum : 31395
[r,Vnl] included :yes
Bands ordered :yes
Direct v evaluation :no
Field momentum norm :0.1000E-4
Approach used :G-space v
Dipoles computed :R V P
Wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
- S/N 003636 -------------------------- v.04.05.00 r.09122 -
Timing [Min/Max/Average]: 24m-19s/30m-58s/26m-09s
[07] Dynamic Dielectric Matrix (PPA)
====================================
[WR./2D_WR_WC//ndb.pp]--------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 802 1600 802 1600
RL vectors (WF): 31395
Coulomb cutoff potential :box z 56.000
Fragmentation :yes
Electronic Temperature [K]: 0.000000
Bosonic Temperature [K]: 0.000000
PPA diel. fun. energies :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Global Gauge :length
X matrix size : 1371
X band range : 1 300
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :R
X xc-Kernel :none
X Drude frequency : 0.00 0.00
X poles [o/o]: 100.0000
RL vectors in the sum : 31395
[r,Vnl] included :yes
Field direction :0.1000E-4 0.000 0.000
BZ energy Double Grid :no
BZ energy DbGd points :0
BZ Q point size factor : 1.000000
- S/N 003636 -------------------------- v.04.05.00 r.09122 -
[RD./2D_WR_WC//ndb.dipoles]---------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 802 1600 802 1600
RL vectors (WF): 31395
Fragmentation :yes
Electronic Temperature [K]: 0.000000
Bosonic Temperature [K]: 0.000000
X band range : 1 400
X band range limits : 18 19
X e/h energy range [ev]:-1.000000 -1.000000
RL vectors in the sum : 31395
[r,Vnl] included :yes
Bands ordered :yes
Direct v evaluation :no
Field momentum norm :0.1000E-4
Approach used :G-space v
Dipoles computed :R V P
Wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
- S/N 003636 -------------------------- v.04.05.00 r.09122 -
Regards,
Oyeniyi Ezekiel
I am running a BSE calculation for a 2D heterostructure system. But after, sometimes the run stopped uncompleted and without an error. Could you please assist on the way out?
See part of the content of my report file:
[WARNING]Non periodic geometry and unit cell are incompatible
[05] Coloumb potential CutOff :box z
====================================
[RD./2D_WR_WC//ndb.cutoff]----------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 802 1600 802 1600
CutOff Geometry :box z
Coulomb cutoff potential :box z 56.000
Box sides length [au]: 0.00000 0.00000 56.00000
Sphere/Cylinder radius [au]: 0.000000
Cylinder length [au]: 0.000000
RL components : 31395
RL components used in the sum : 182079
RIM corrections included :yes
RIM RL components : 105
RIM random points : 1000000
- S/N 003636 -------------------------- v.04.05.00 r.09122 -
[05.01] External/Internal QP corrections
========================================
[K]Fermi Level [ev]: 0.000000
[K]VBM / CBm [ev]: 0.000000 3.222326
[K]Electronic Temp. [ev K]: 0.00 0.00
[K]Bosonic Temp. [ev K]: 0.00 0.00
[K]Finite Temperature mode: no
[K]El. density [cm-3]: 0.129E+24
[K]States summary : Full Metallic Empty
0001-0018 0019-0400
[K]Indirect Gaps [ev]: 3.222326 5.421104
[K]Direct Gaps [ev]: 4.379939 6.607738
[QP apply] Ind. Gap Correction [ev]: 1.603000
Timing [Min/Max/Average]: 02s/02s/02s
[06] Dipoles
============
[WARNING] DIPOLES database not correct or not present
[RD./SAVE//ns.kb_pp_pwscf]----------------------------------
Fragmentation :yes
- S/N 003636 -------------------------- v.04.05.00 r.09122 -
[WARNING] [x,Vnl] slows the Dipoles computation. To neglect it rename the ns.kb_pp file
[WF-Oscillators/G space loader] Normalization (few states) min/max :0.111E-10 1.00
[WR./2D_WR_WC//ndb.dipoles]---------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 802 1600 802 1600
RL vectors (WF): 31395
Fragmentation :yes
Electronic Temperature [K]: 0.000000
Bosonic Temperature [K]: 0.000000
X band range : 1 400
X band range limits : 18 19
X e/h energy range [ev]:-1.000000 -1.000000
RL vectors in the sum : 31395
[r,Vnl] included :yes
Bands ordered :yes
Direct v evaluation :no
Field momentum norm :0.1000E-4
Approach used :G-space v
Dipoles computed :R V P
Wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
- S/N 003636 -------------------------- v.04.05.00 r.09122 -
Timing [Min/Max/Average]: 24m-19s/30m-58s/26m-09s
[07] Dynamic Dielectric Matrix (PPA)
====================================
[WR./2D_WR_WC//ndb.pp]--------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 802 1600 802 1600
RL vectors (WF): 31395
Coulomb cutoff potential :box z 56.000
Fragmentation :yes
Electronic Temperature [K]: 0.000000
Bosonic Temperature [K]: 0.000000
PPA diel. fun. energies :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Global Gauge :length
X matrix size : 1371
X band range : 1 300
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :R
X xc-Kernel :none
X Drude frequency : 0.00 0.00
X poles [o/o]: 100.0000
RL vectors in the sum : 31395
[r,Vnl] included :yes
Field direction :0.1000E-4 0.000 0.000
BZ energy Double Grid :no
BZ energy DbGd points :0
BZ Q point size factor : 1.000000
- S/N 003636 -------------------------- v.04.05.00 r.09122 -
[RD./2D_WR_WC//ndb.dipoles]---------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 802 1600 802 1600
RL vectors (WF): 31395
Fragmentation :yes
Electronic Temperature [K]: 0.000000
Bosonic Temperature [K]: 0.000000
X band range : 1 400
X band range limits : 18 19
X e/h energy range [ev]:-1.000000 -1.000000
RL vectors in the sum : 31395
[r,Vnl] included :yes
Bands ordered :yes
Direct v evaluation :no
Field momentum norm :0.1000E-4
Approach used :G-space v
Dipoles computed :R V P
Wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
- S/N 003636 -------------------------- v.04.05.00 r.09122 -
Regards,
Oyeniyi Ezekiel