Commit 5f2dab3d authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

added GW calculation from exciting Boron version

parent ede869ef
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0.000000000 -1.409605240
0.000000000 0.8383088375
0.6604979929 -1.409605240
0.6604979929 0.8383088375
1.041837912 -1.409605240
1.041837912 0.8383088375
1.702335905 -1.409605240
1.702335905 0.8383088375
2.465013905 -1.409605240
2.465013905 0.8383088375
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Distance between is = 1 (B), ia = 1 and
is = 1 (B), ia = 1 : 0.000000000
is = 1 (B), ia = 2 : 4.756375999
is = 2 (N), ia = 1 : 2.745813466
is = 2 (N), ia = 2 : 2.746131496
Distance between is = 1 (B), ia = 2 and
is = 1 (B), ia = 1 : 4.756375999
is = 1 (B), ia = 2 : 0.000000000
is = 2 (N), ia = 1 : 2.746114467
is = 2 (N), ia = 2 : 2.745814604
Distance between is = 2 (N), ia = 1 and
is = 1 (B), ia = 1 : 2.745813466
is = 1 (B), ia = 2 : 2.746114467
is = 2 (N), ia = 1 : 0.000000000
is = 2 (N), ia = 2 : 4.756377213
Distance between is = 2 (N), ia = 2 and
is = 1 (B), ia = 1 : 2.746131496
is = 1 (B), ia = 2 : 2.745814604
is = 2 (N), ia = 1 : 4.756377213
is = 2 (N), ia = 2 : 0.000000000
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This diff is collapsed.
Species : 1 (B)
atom 1 is equivalent to atom(s)
1
atom 2 is equivalent to atom(s)
2
Species : 2 (N)
atom 1 is equivalent to atom(s)
1
atom 2 is equivalent to atom(s)
2
Species : 1 (B), atom : 1
n = 1, l = 0, k = 1 : -6.468556201
Species : 1 (B), atom : 2
n = 1, l = 0, k = 1 : -6.468555488
Species : 2 (N), atom : 1
n = 1, l = 0, k = 1 : -13.91757991
Species : 2 (N), atom : 2
n = 1, l = 0, k = 1 : -13.91757938
This diff is collapsed.
================================================================================
= Main GW output file =
================================================================================
********************************************************************************
* GW input parameters *
********************************************************************************
GW taskname:
g0w0 - G0W0 run
--------------------------------------------------------------------------------
Frequency integration parameters:
Number of frequencies: 16
Cutoff frequency: 0.500000000000000
Grid type:
gaule2 - Grid for double Gauss-Legendre quadrature,
from 0 to freqmax and from freqmax to infinity
Convolution method:
imfreq : weights calculated for imaginary frequecies
--------------------------------------------------------------------------------
Correlation self-energy parameters:
Solution of the QP equation:
0 - perturbative G0W0 without energy shift
Analytic continuation method:
pade - Thiele's reciprocal difference method (by H. J. Vidberg and J. W. Seren
ce, J. Low Temp. Phys. 29, 179 (1977))
Number of poles used in analytic continuation: 8
Scheme to treat singularities:
Auxiliary function method by P. Carrier, S. Rohra, and A. Goerling, PRB 75, 205
126 (2007)
--------------------------------------------------------------------------------
Mixed product basis parameters:
MT part:
Angular momentum cutoff: 3
Linear dependence tolerance factor: 1.000000000000000E-004
Interstitial:
Plane wave cutoff (in units of Gkmax): 0.800000000000000
--------------------------------------------------------------------------------
Bare Coulomb potential parameters:
Plane wave cutoff (in units of Gkmax*input%gw%MixBasis%gmb):
4.00000000000000
Error tolerance for structure constants: 1.000000000000000E-015
Tolerance factor to reduce the MB size based on
the eigenvectors of the bare Coulomb potential: 0.300000000000000
Slab (2d) cutoff is applied (vacuum along z-axis)
--------------------------------------------------------------------------------
Screened Coulomb potential parameters:
Type of averaging: isotropic
Averaging direction: 1.0000 1.0000 1.0000
--------------------------------------------------------------------------------
Core electrons treatment:
all - Core states are included in all calculations
--------------------------------------------------------------------------------
Number of empty states (GW): 1000
Quasiparticle band range: 7 10
k/q-points grid: 9 15 1
Matrix block size: 10000
--------------------------------------------------------------------------------
- Mixed product WF info -
--------------------------------------------------------------------------------
Maximal number of MT wavefunctions per atom: 139
Total number of MT wavefunctions: 556
Maximal number of PW wavefunctions: 1522
Total number of mixed-product wavefunctions: 2078
--------------------------------------------------------------------------------
- Kohn-Sham bandstructure analysis -
--------------------------------------------------------------------------------
Fermi energy: -0.0677
Energy range: -0.7995 6.1760
Band index of VBM: 8
Band index of CBM: 9
Direct BandGap (eV): 4.6505
at k = 0.000 0.333 0.000 ik = 6
Optical BandGap (eV): 5.5656
--------------------------------------------------------------------------------
Maximum number of LAPW states: 2950
Minimal number of LAPW states: 2882
Number of states used in GW:
- total KS 1009
- occupied 8
- unoccupied 1000
- dielectric function 1009
- self energy 1009
Energy of the highest unoccupied state: 6.175988
Number of valence electrons: 16
Number of valence electrons treated in GW: 4
--------------------------------------------------------------------------------
- frequency grid -
--------------------------------------------------------------------------------
Type: < fgrid >
- Grid for double Gauss-Legendre quadrature,
from 0 to freqmax and from freqmax to infinity
Convolution method: < fconv >
- imfreq : weights calculated for imaginary frequecies
Number of frequencies: < nomeg > 16
Cutoff frequency: < freqmax > 0.500000000000000
frequency list: < # freqs weight >
1 9.9275358756E-03 2.5307134073E-02
2 5.0833380647E-02 5.5595258613E-02
3 0.1186168975 7.8426661469E-02
4 0.2041413394 9.0670945845E-02
5 0.2958586606 9.0670945845E-02
6 0.3813831025 7.8426661469E-02
7 0.4491666194 5.5595258613E-02
8 0.4900724641 2.5307134073E-02
9 0.5101286408 2.6342826523E-02
10 0.5565863295 6.8891051997E-02
11 0.6555088528 0.1347971910
12 0.8449980794 0.2589641112
13 1.224641715 0.5439340360
14 2.107625517 1.393511687
15 4.918028209 5.378730407
16 25.18248266 64.19482869
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
- Peak memory estimate (Mb, per process): -
--------------------------------------------------------------------------------
Global data: 0.26
<n|Vxc|n>: 2.08
BZ integration weights: 2.08
PW-IPW overlap matrix: 2205.73
Coulomb potential: 65.90
KS eigenvectors: 110.79
Minm: 255.95
Momentum matrix elements: 46.79
(q,omega)-BZ integration weights: ********
Dielectric function: 1055.74
M*W*M: 0.99
Self-energy: 0.16
_______________________________________________
Total G0W0: 3813.75
--------------------------------------------------------------------------------
================================================================================
= GW cycle =
================================================================================
--------------------------------------------------------------------------------
- KS -
--------------------------------------------------------------------------------
Fermi energy: -0.0677
Energy range: -0.2774 0.1183
Band index of VBM: 8
Band index of CBM: 9
Direct BandGap (eV): 4.6505
at k = 0.000 0.333 0.000 ik = 6
Optical BandGap (eV): 5.5656
--------------------------------------------------------------------------------
Perform perturbative G0W0 without energy shift
# iter Ef_QP es Eg/eV Eg(k=0)/eV)
0 -0.013276 0.000000 0.255271 0.291921
--------------------------------------------------------------------------------
- G0W0 -
--------------------------------------------------------------------------------
Fermi energy: -0.0133
Energy range: -0.2818 0.2391
Band index of VBM: 8
Band index of CBM: 9
Fundamental BandGap (eV): 6.9463
at k(VBM) = 0.000 0.667 0.000 ik = 11
k(CBM) = 0.000 0.000 0.000 ik = 1
Optical BandGap (eV): 7.9436
--------------------------------------------------------------------------------
================================================================================
= GW timing info (seconds) =
================================================================================
Initialization : 286.89
- init_scf : 234.68
- init_kpt : 34.27
- init_eval : 0.19
- init_freq : 0.01
- init_mb : 17.68
Subroutines :
- calcpmat : 41.24
- calcbarcmb : 591.26
- BZ integration weights : 226.58
Dielectric function : 272552.73
- head : 2.94
- wings : 0.00
- body : 0.00
- inversion : 160.97
WF products expansion : 252.19
- diagsgi : 9.14
- calcmpwipw : 243.04
- calcmicm : 9.61
- calcminc : 1.44
- calcminm : 355050.47
Self-energy : 256396.76
- calcselfx : 107380.15
- calcselfc : 149016.61
- calcvxcnn : 21.22
- input/output : 159.86
_________________________________________________________
Total : 566989.33
================================================================================
= Main GW output file =
================================================================================
********************************************************************************
* GW input parameters *
********************************************************************************
GW taskname:
band - Calculate QP bandstructure
--------------------------------------------------------------------------------
Correlation self-energy parameters:
Solution of the QP equation:
0 - perturbative G0W0 without energy shift
Analytic continuation method:
pade - Thiele's reciprocal difference method (by H. J. Vidberg and J. W. Seren
ce, J. Low Temp. Phys. 29, 179 (1977))
Number of poles used in analytic continuation: 8
Scheme to treat singularities:
Auxiliary function method by P. Carrier, S. Rohra, and A. Goerling, PRB 75, 205
126 (2007)
--------------------------------------------------------------------------------
Mixed product basis parameters:
MT part:
Angular momentum cutoff: 3
Linear dependence tolerance factor: 1.000000000000000E-004
Interstitial:
Plane wave cutoff (in units of Gkmax): 0.800000000000000
--------------------------------------------------------------------------------
Bare Coulomb potential parameters:
Plane wave cutoff (in units of Gkmax*input%gw%MixBasis%gmb):
4.00000000000000
Error tolerance for structure constants: 1.000000000000000E-015
Tolerance factor to reduce the MB size based on
the eigenvectors of the bare Coulomb potential: 0.300000000000000
Slab (2d) cutoff is applied (vacuum along z-axis)
--------------------------------------------------------------------------------
Screened Coulomb potential parameters:
Type of averaging: isotropic
Averaging direction: 1.0000 1.0000 1.0000
--------------------------------------------------------------------------------
Core electrons treatment:
all - Core states are included in all calculations
--------------------------------------------------------------------------------
Number of empty states (GW): 1000
Quasiparticle band range: 7 10
k/q-points grid: 9 15 1
Matrix block size: 10000
================================================================================
= GW timing info (seconds) =
================================================================================
Initialization : 0.00
- init_scf : 0.00
- init_kpt : 0.00
- init_eval : 0.00
- init_freq : 0.00
- init_mb : 0.00
Subroutines :
- calcpmat : 0.00
- calcbarcmb : 0.00
- BZ integration weights : 0.00
Dielectric function : 0.00
- head : 0.00
- wings : 0.00
- body : 0.00
- inversion : 0.00
WF products expansion : 0.00
- diagsgi : 0.00
- calcmpwipw : 0.00
- calcmicm : 0.00
- calcminc : 0.00
- calcminm : 0.00
Self-energy : 0.00
- calcselfx : 0.00
- calcselfc : 0.00
- calcvxcnn : 0.00
- input/output : 0.00
_________________________________________________________
Total : 0.25
================================================================================
= Main GW output file =
================================================================================
********************************************************************************
* GW input parameters *
********************************************************************************
GW taskname:
band - Calculate QP bandstructure
--------------------------------------------------------------------------------
Correlation self-energy parameters:
Solution of the QP equation:
0 - perturbative G0W0 without energy shift
Analytic continuation method:
pade - Thiele's reciprocal difference method (by H. J. Vidberg and J. W. Seren
ce, J. Low Temp. Phys. 29, 179 (1977))
Number of poles used in analytic continuation: 8
Scheme to treat singularities:
Auxiliary function method by P. Carrier, S. Rohra, and A. Goerling, PRB 75, 205
126 (2007)
--------------------------------------------------------------------------------
Mixed product basis parameters:
MT part:
Angular momentum cutoff: 3
Linear dependence tolerance factor: 1.000000000000000E-004
Interstitial:
Plane wave cutoff (in units of Gkmax): 0.800000000000000
--------------------------------------------------------------------------------
Bare Coulomb potential parameters:
Plane wave cutoff (in units of Gkmax*input%gw%MixBasis%gmb):
4.00000000000000
Error tolerance for structure constants: 1.000000000000000E-015
Tolerance factor to reduce the MB size based on
the eigenvectors of the bare Coulomb potential: 0.300000000000000
Slab (2d) cutoff is applied (vacuum along z-axis)
--------------------------------------------------------------------------------
Screened Coulomb potential parameters:
Type of averaging: isotropic
Averaging direction: 1.0000 1.0000 1.0000
--------------------------------------------------------------------------------
Core electrons treatment:
all - Core states are included in all calculations
--------------------------------------------------------------------------------
Number of empty states (GW): 1000
Quasiparticle band range: 7 10
k/q-points grid: 9 15 1
Matrix block size: 10000
================================================================================
= GW timing info (seconds) =
================================================================================
Initialization : 0.00
- init_scf : 0.00
- init_kpt : 0.00
- init_eval : 0.00
- init_freq : 0.00
- init_mb : 0.00
Subroutines :
- calcpmat : 0.00
- calcbarcmb : 0.00
- BZ integration weights : 0.00
Dielectric function : 0.00
- head : 0.00
- wings : 0.00
- body : 0.00
- inversion : 0.00
WF products expansion : 0.00
- diagsgi : 0.00
- calcmpwipw : 0.00
- calcmicm : 0.00
- calcminc : 0.00
- calcminm : 0.00
Self-energy : 0.00
- calcselfx : 0.00
- calcselfc : 0.00
- calcvxcnn : 0.00
- input/output : 0.00
_________________________________________________________
Total : 0.61
This diff is collapsed.
135 : nkpt; k-point, vkl, wkpt, nmat below
1 0.000000000 0.000000000 0.000000000 0.7407407407E-02 2925
2 0.1111111111 0.000000000 0.000000000 0.7407407407E-02 2929
3 0.2222222222 0.000000000 0.000000000 0.7407407407E-02 2943
4 0.3333333333 0.000000000 0.000000000 0.7407407407E-02 2895
5 0.4444444444 0.000000000 0.000000000 0.7407407407E-02 2910
6 0.5555555556 0.000000000 0.000000000 0.7407407407E-02 2910
7 0.6666666667 0.000000000 0.000000000 0.7407407407E-02 2895
8 0.7777777778 0.000000000 0.000000000 0.7407407407E-02 2943
9 0.8888888889 0.000000000 0.000000000 0.7407407407E-02 2929
10 0.000000000 0.6666666667E-01 0.000000000 0.7407407407E-02 2937
11 0.1111111111 0.6666666667E-01 0.000000000 0.7407407407E-02 2937
12 0.2222222222 0.6666666667E-01 0.000000000 0.7407407407E-02 2923
13 0.3333333333 0.6666666667E-01 0.000000000 0.7407407407E-02 2918
14 0.4444444444 0.6666666667E-01 0.000000000 0.7407407407E-02 2916
15 0.5555555556 0.6666666667E-01 0.000000000 0.7407407407E-02 2916
16 0.6666666667 0.6666666667E-01 0.000000000 0.7407407407E-02 2918
17 0.7777777778 0.6666666667E-01 0.000000000 0.7407407407E-02 2923
18 0.8888888889 0.6666666667E-01 0.000000000 0.7407407407E-02 2937
19 0.000000000 0.1333333333 0.000000000 0.7407407407E-02 2945
20 0.1111111111 0.1333333333 0.000000000 0.7407407407E-02 2935
21 0.2222222222 0.1333333333 0.000000000 0.7407407407E-02 2925
22 0.3333333333 0.1333333333 0.000000000 0.7407407407E-02 2909
23 0.4444444444 0.1333333333 0.000000000 0.7407407407E-02 2909
24 0.5555555556 0.1333333333 0.000000000 0.7407407407E-02 2909
25 0.6666666667 0.1333333333 0.000000000 0.7407407407E-02 2909
26 0.7777777778 0.1333333333 0.000000000 0.7407407407E-02 2925
27 0.8888888889 0.1333333333 0.000000000 0.7407407407E-02 2935
28 0.000000000 0.2000000000 0.000000000 0.7407407407E-02 2937
29 0.1111111111 0.2000000000 0.000000000 0.7407407407E-02 2933
30 0.2222222222 0.2000000000 0.000000000 0.7407407407E-02 2918
31 0.3333333333 0.2000000000 0.000000000 0.7407407407E-02 2903
32 0.4444444444 0.2000000000 0.000000000 0.7407407407E-02 2882
33 0.5555555556 0.2000000000 0.000000000 0.7407407407E-02 2882
34 0.6666666667 0.2000000000 0.000000000 0.7407407407E-02 2903
35 0.7777777778 0.2000000000 0.000000000 0.7407407407E-02 2918
36 0.8888888889 0.2000000000 0.000000000 0.7407407407E-02 2933
37 0.000000000 0.2666666667 0.000000000 0.7407407407E-02 2938
38 0.1111111111 0.2666666667 0.000000000 0.7407407407E-02 2925
39 0.2222222222 0.2666666667 0.000000000 0.7407407407E-02 2931
40 0.3333333333 0.2666666667 0.000000000 0.7407407407E-02 2915
41 0.4444444444 0.2666666667 0.000000000 0.7407407407E-02 2898
42 0.5555555556 0.2666666667 0.000000000 0.7407407407E-02 2898
43 0.6666666667 0.2666666667 0.000000000 0.7407407407E-02 2915
44 0.7777777778 0.2666666667 0.000000000 0.7407407407E-02 2931
45 0.8888888889 0.2666666667 0.000000000 0.7407407407E-02 2925
46 0.000000000 0.3333333333 0.000000000 0.7407407407E-02 2944
47 0.1111111111 0.3333333333 0.000000000 0.7407407407E-02 2931
48 0.2222222222 0.3333333333 0.000000000 0.7407407407E-02 2928
49 0.3333333333 0.3333333333 0.000000000 0.7407407407E-02 2914
50 0.4444444444 0.3333333333 0.000000000 0.7407407407E-02 2924
51 0.5555555556 0.3333333333 0.000000000 0.7407407407E-02 2924
52 0.6666666667 0.3333333333 0.000000000 0.7407407407E-02 2914
53 0.7777777778 0.3333333333 0.000000000 0.7407407407E-02 2928
54 0.8888888889 0.3333333333 0.000000000 0.7407407407E-02 2931
55 0.000000000 0.4000000000 0.000000000 0.7407407407E-02 2918
56 0.1111111111 0.4000000000 0.000000000 0.7407407407E-02 2930
57 0.2222222222 0.4000000000 0.000000000 0.7407407407E-02 2943
58 0.3333333333 0.4000000000 0.000000000 0.7407407407E-02 2944
59 0.4444444444 0.4000000000 0.000000000 0.7407407407E-02 2950
60 0.5555555556 0.4000000000 0.000000000 0.7407407407E-02 2950
61 0.6666666667 0.4000000000 0.000000000 0.7407407407E-02 2944
62 0.7777777778 0.4000000000 0.000000000 0.7407407407E-02 2943
63 0.8888888889 0.4000000000 0.000000000 0.7407407407E-02 2930
64 0.000000000 0.4666666667 0.000000000 0.7407407407E-02 2932
65 0.1111111111 0.4666666667 0.000000000 0.7407407407E-02 2943
66 0.2222222222 0.4666666667 0.000000000 0.7407407407E-02 2942
67 0.3333333333 0.4666666667 0.000000000 0.7407407407E-02 2944
68 0.4444444444 0.4666666667 0.000000000 0.7407407407E-02 2944
69 0.5555555556 0.4666666667 0.000000000 0.7407407407E-02 2944
70 0.6666666667 0.4666666667 0.000000000 0.7407407407E-02 2944
71 0.7777777778 0.4666666667 0.000000000 0.7407407407E-02 2942
72 0.8888888889 0.4666666667 0.000000000 0.7407407407E-02 2943
73 0.000000000 0.5333333333 0.000000000 0.7407407407E-02 2932
74 0.1111111111 0.5333333333 0.000000000 0.7407407407E-02 2943
75 0.2222222222 0.5333333333 0.000000000 0.7407407407E-02 2942
76 0.3333333333 0.5333333333 0.000000000 0.7407407407E-02 2944
77 0.4444444444 0.5333333333 0.000000000 0.7407407407E-02 2944
78 0.5555555556 0.5333333333 0.000000000 0.7407407407E-02 2944
79 0.6666666667 0.5333333333 0.000000000 0.7407407407E-02 2944
80 0.7777777778 0.5333333333 0.000000000 0.7407407407E-02 2942
81 0.8888888889 0.5333333333 0.000000000 0.7407407407E-02 2943
82 0.000000000 0.6000000000 0.000000000 0.7407407407E-02 2918
83 0.1111111111 0.6000000000 0.000000000 0.7407407407E-02 2930
84 0.2222222222 0.6000000000 0.000000000 0.7407407407E-02 2943
85 0.3333333333 0.6000000000 0.000000000 0.7407407407E-02 2944
86 0.4444444444 0.6000000000 0.000000000 0.7407407407E-02 2950
87 0.5555555556 0.6000000000 0.000000000 0.7407407407E-02 2950
88 0.6666666667 0.6000000000 0.000000000 0.7407407407E-02 2944
89 0.7777777778 0.6000000000 0.000000000 0.7407407407E-02 2943
90 0.8888888889 0.6000000000 0.000000000 0.7407407407E-02 2930
91 0.000000000 0.6666666667 0.000000000 0.7407407407E-02 2944
92 0.1111111111 0.6666666667 0.000000000 0.7407407407E-02 2931