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log_fiesta
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log_fiesta
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node0493 /softs/intel/impi/5.0.2.044/intel64/bin/pmi_proxy --control-port node0492:35438 --pmi-connect lazy-cache --pmi-aggregate -s 0 --rmk pbs --launcher ssh --launcher-exec /softs/pbstools/bin/impi_ssh_wrapper.sh --demux poll --pgid 0 --enable-stdin 1 --retries 10 --control-code 221236231 --usize -2 --proxy-id 1
node0494 /softs/intel/impi/5.0.2.044/intel64/bin/pmi_proxy --control-port node0492:35438 --pmi-connect lazy-cache --pmi-aggregate -s 0 --rmk pbs --launcher ssh --launcher-exec /softs/pbstools/bin/impi_ssh_wrapper.sh --demux poll --pgid 0 --enable-stdin 1 --retries 10 --control-code 221236231 --usize -2 --proxy-id 2
node0495 /softs/intel/impi/5.0.2.044/intel64/bin/pmi_proxy --control-port node0492:35438 --pmi-connect lazy-cache --pmi-aggregate -s 0 --rmk pbs --launcher ssh --launcher-exec /softs/pbstools/bin/impi_ssh_wrapper.sh --demux poll --pgid 0 --enable-stdin 1 --retries 10 --control-code 221236231 --usize -2 --proxy-id 3
=========================================
PROGRAM FIESTA
A Gaussian-basis GW/BSE code
I. Duchemin / P. Boulanger / X. Blase
*** This is your PRIVATE copy !!! ***
Contact: xavier.blase@neel.cnrs.fr
=========================================
=========================================
Grid repartition for context ***
Grid dimension:
number of rows -> 2
number of columns -> 2
number of slices -> 24
Slice processor maps:
slice 1 : procs 0 -> 3
slice 2 : procs 4 -> 7
slice 3 : procs 8 -> 11
slice 4 : procs 12 -> 15
slice 5 : procs 16 -> 19
slice 6 : procs 20 -> 23
slice 7 : procs 24 -> 27
slice 8 : procs 28 -> 31
slice 9 : procs 32 -> 35
slice 10 : procs 36 -> 39
slice 11 : procs 40 -> 43
slice 12 : procs 44 -> 47
slice 13 : procs 48 -> 51
slice 14 : procs 52 -> 55
slice 15 : procs 56 -> 59
slice 16 : procs 60 -> 63
slice 17 : procs 64 -> 67
slice 18 : procs 68 -> 71
slice 19 : procs 72 -> 75
slice 20 : procs 76 -> 79
slice 21 : procs 80 -> 83
slice 22 : procs 84 -> 87
slice 23 : procs 88 -> 91
slice 24 : procs 92 -> 95
=========================================
=========================================
Reading infos on system:
Number of atoms = 12 ; number of species = 2
Number of valence bands 21
Sigma grid specs: n_grid = 6 ; dE_grid = 0.5000 (eV)
Exchange and correlation energy read from Vxcpsi.mat
Correcting 0 valence bands and 0 conduction bands at COHSEX level
Performing 0 diagonal COHSEX iterations
Using resolution of identity : V
Correcting 5 valence bands and 5 conduction bands at GW level
Performing 3 GW iterations
Dumping data for bse treatment
I hope file C2.ion is around.
I hope file H2.ion is around.
Atoms in cell cartesian AA:
-0.986293 0.986293 0.000000 1
0.361008 1.347301 0.000000 1
1.347301 0.361008 0.000000 1
0.986293 -0.986293 0.000000 1
-0.361008 -1.347301 0.000000 1
-1.347301 -0.361008 0.000000 1
-2.396989 -0.642271 0.000000 2
-1.754718 1.754718 0.000000 2
0.642271 2.396989 0.000000 2
2.396989 0.642271 0.000000 2
1.754718 -1.754718 0.000000 2
-0.642271 -2.396989 0.000000 2
=========================================
=========================================
Reading Kohn-Sham basis:
Reading file C.ion
maximum angular momentum= 3
number of atomic orbitals= 14
number of nlm orbitals per C atom= 46
Reading file H.ion
maximum angular momentum= 2
number of atomic orbitals= 9
number of nlm orbitals per H atom= 23
Analyze basis: check norm and overlap on atom
Define cut off radius such that radial integral is one within 0.000000010000
ao_norbt= 414
=========================================
=========================================
Reading auxiliary basis:
Reading file C2.ion
maximum angular momentum= 4
number of atomic orbitals= 28
number of nlm orbitals per C atom= 106
Reading file H2.ion
maximum angular momentum= 3
number of atomic orbitals= 14
number of nlm orbitals per H atom= 46
Analyze basis: check norm and overlap on atom
Define cut off radius such that radial integral is one within 0.000000010000
bo_norbt= 912
=========================================
=========================================
Reading wave functions from WFN file
found 414 states:
21 valence states + 393 conduction states
=========================================
=========================================
Basis refinement:
Using 0.10000E-07 as cutoff
Extracted 891 non singular directions out of 912
Max singular value: 0.30228E+04
Min singular value: 0.33581E-06
=========================================
=========================================
Constructing corrected subset
=========================================
=========================================
<phi|b|a> integrals
Tensor stats (min/max): local aba_col
- threshold 1.000000000000000E-008
- max capacity 2147483647
- n rows 414 414
- n columns 414 414
- n slices 228 228
- n coeffs 18932387 19163870
- actual capacity 18932387 19163870
- actual memory (Mo) 216 219
- peak memory (Mo) 216 219
<aa|V|b> time : 3.52446400000000
<aa|V|b> comm : 6.52700800000000
Tensor stats (min/max): phivba_row
- threshold 1.000000000000000E-008
- max capacity 2147483647
- n rows 0 1
- n columns 414 414
- n slices 456 456
- n coeffs 0 103224
- actual capacity 0 103224
- actual memory (Mo) 0 0
- peak memory (Mo) 0 0
Tensor stats (min/max): phivba_col
- threshold 1.000000000000000E-008
- max capacity 2147483647
- n rows 0 1
- n columns 414 414
- n slices 456 456
- n coeffs 0 103224
- actual capacity 0 103224
- actual memory (Mo) 0 0
- peak memory (Mo) 0 0
Tensor stats (min/max): phicba_row
- threshold 1.000000000000000E-008
- max capacity 2147483647
- n rows 16 17
- n columns 414 414
- n slices 456 456
- n coeffs 514042 1665034
- actual capacity 514042 1665034
- actual memory (Mo) 4 18
- peak memory (Mo) 4 18
Tensor stats (min/max): phicba_col
- threshold 1.000000000000000E-008
- max capacity 2147483647
- n rows 16 17
- n columns 414 414
- n slices 456 456
- n coeffs 514042 1665034
- actual capacity 514042 1665034
- actual memory (Mo) 4 18
- peak memory (Mo) 4 18
<phi*a|V|b> time: 2.80857200000000
total comm : 6.55100500000000
total time : 12.9460320000000
=========================================
Restarting from previous GW calculation with evGW.dat for valence states
Restarting from previous GW calculation with ecGW.dat for conduction states
XC contribution to selected ground state eigenvalues (eVs) =
12 -16.465
13 -17.058
14 -18.525
15 -17.024
16 -17.024
17 -14.580
18 -17.454
19 -17.454
20 -14.351
21 -14.351
22 -11.402
23 -11.402
24 -2.056
25 -1.351
26 -1.351
27 -1.082
28 -1.082
29 -1.939
30 -0.711
Getting bare exchange for 10 states
Done
ix,exx= 1 -17.5014391979370
ix,exx= 2 -20.7147357152090
ix,exx= 3 -20.7147265026905
ix,exx= 4 -15.9484893493246
ix,exx= 5 -15.9482713241482
ix,exx= 6 -7.54412742555459
ix,exx= 7 -7.54403137480374
ix,exx= 8 -0.792921165462817
ix,exx= 9 -0.465768855099118
ix,exx= 10 -0.465771899428640
=========================================
GW Driver iteration
=========================================
Imaginary axis: number of gauss points = 20
Exponent of analytic tail 0.053207
- Getting XiO done in 20 * 0.6682s. - Getting W done in 20 * 0.0334s. - Getting Sigma done in 20 * 0.7925s.
sigma without pole corrections
state 1 energy (eV): -11.863629 -11.374096 -10.884564 -10.395031 -9.905498 -9.415965
state 1 sigma (eV): -3.847746 -3.914687 -3.984149 -2.284886 -2.358673 -2.434026
state 2 energy (eV): -11.863629 -11.374096 -10.884564 -10.395031 -9.905498 -9.415965
state 2 sigma (eV): -0.720849 -0.791805 -0.861553 0.585019 0.518338 0.453648
state 3 energy (eV): -11.863629 -11.374096 -10.884564 -10.395031 -9.905498 -9.415965
state 3 sigma (eV): -0.720853 -0.791810 -0.861558 0.585010 0.518330 0.453639
state 4 energy (eV): -8.926433 -8.436900 -7.947367 -7.457834 -6.968302 -6.478769
state 4 sigma (eV): -2.565679 -2.635406 -2.705740 -0.496436 -0.566250 -0.634997
state 5 energy (eV): -8.926433 -8.436900 -7.947367 -7.457834 -6.968302 -6.478769
state 5 sigma (eV): -2.565621 -2.635347 -2.705680 -0.496453 -0.566265 -0.635010
state 6 energy (eV): -2.072974 -1.583442 -1.093909 -0.604376 -0.114843 0.374689
state 6 sigma (eV): -1.764763 -1.822206 -1.880362 -0.503636 -0.558801 -0.613146
state 7 energy (eV): -2.072974 -1.583442 -1.093909 -0.604376 -0.114843 0.374689
state 7 sigma (eV): -1.764812 -1.822254 -1.880410 -0.503695 -0.558860 -0.613205
state 8 energy (eV): -1.583442 -1.093909 -0.604376 -0.114843 0.374689 0.864222
state 8 sigma (eV): -0.479273 -0.490836 -0.496131 -0.499871 -0.236714 -0.196107
state 9 energy (eV): -1.093909 -0.604376 -0.114843 0.374689 0.864222 1.353755
state 9 sigma (eV): -0.320809 -0.325119 -0.195542 -0.170765 -0.060103 -0.059783
state 10 energy (eV): -1.093909 -0.604376 -0.114843 0.374689 0.864222 1.353755
state 10 sigma (eV): -0.320807 -0.325118 -0.195543 -0.170765 -0.060102 -0.059783
Add sigma poles:
using eta broadenning = 0.5000E-01 (eV)
using cluster threshold = 0.1250E-01 (eV)
found 162 poles clustered in 22 subsets
set 1) spread = 0.3265E+00 -> 0.3265E+00 ; base = 0.3265E+00
set 2) spread = 0.1564E+01 -> 0.1564E+01 ; base = 0.1564E+01
set 3) spread = 0.6256E+00 -> 0.6256E+00 ; base = 0.6256E+00
set 4) spread = 0.8160E+00 -> 0.8160E+00 ; base = 0.8160E+00
set 5) spread = 0.4031E-01 -> 0.4031E-01 ; base = 0.4031E-01
set 6) spread = 0.1074E+01 -> 0.1074E+01 ; base = 0.1074E+01
set 7) spread = 0.1306E+01 -> 0.1306E+01 ; base = 0.1306E+01
set 8) spread = 0.2709E+00 -> 0.2709E+00 ; base = 0.2709E+00
set 9) spread = 0.1697E+01 -> 0.1702E+01 ; base = 0.1700E+01
set 10) spread = 0.1360E+00 -> 0.1360E+00 ; base = 0.1360E+00
set 11) spread = 0.7605E+00 -> 0.7605E+00 ; base = 0.7605E+00
set 12) spread = 0.2187E+01 -> 0.2192E+01 ; base = 0.2189E+01
set 13) spread = 0.1250E+01 -> 0.1250E+01 ; base = 0.1250E+01
set 14) spread = 0.2286E+00 -> 0.2336E+00 ; base = 0.2322E+00
set 15) spread = 0.2676E+01 -> 0.2676E+01 ; base = 0.2676E+01
set 16) spread = 0.7181E+00 -> 0.7232E+00 ; base = 0.7217E+00
set 17) spread = 0.1208E+01 -> 0.1213E+01 ; base = 0.1211E+01
set 18) spread = 0.3166E+01 -> 0.3166E+01 ; base = 0.3166E+01
set 19) spread = 0.9543E-01 -> 0.9543E-01 ; base = 0.9543E-01
set 20) spread = 0.3655E+01 -> 0.3655E+01 ; base = 0.3655E+01
set 21) spread = 0.5850E+00 -> 0.5850E+00 ; base = 0.5850E+00
set 22) spread = 0.4145E+01 -> 0.4145E+01 ; base = 0.4145E+01
- Getting XiO done in 22 * 0.6587s. - Getting W done in 22 * 0.0304s. - Getting Sigma done in 22 * 0.0225s.
sigma with pole corrections
state 1 energy (eV): -11.863629 -11.374096 -10.884564 -10.395031 -9.905498 -9.415965
state 1 sigma (eV): 1.395003 1.239784 1.100964 0.975029 0.859554 0.752336
state 2 energy (eV): -11.863629 -11.374096 -10.884564 -10.395031 -9.905498 -9.415965
state 2 sigma (eV): 0.867656 0.793172 0.721495 0.652338 0.585435 0.520569
state 3 energy (eV): -11.863629 -11.374096 -10.884564 -10.395031 -9.905498 -9.415965
state 3 sigma (eV): 0.867647 0.793163 0.721486 0.652330 0.585427 0.520561
state 4 energy (eV): -8.926433 -8.436900 -7.947367 -7.457834 -6.968302 -6.478769
state 4 sigma (eV): -0.277956 -0.352579 -0.425311 -0.496436 -0.566250 -0.634997
state 5 energy (eV): -8.926433 -8.436900 -7.947367 -7.457834 -6.968302 -6.478769
state 5 sigma (eV): -0.277975 -0.352597 -0.425329 -0.496453 -0.566265 -0.635010
state 6 energy (eV): -2.072974 -1.583442 -1.093909 -0.604376 -0.114843 0.374689
state 6 sigma (eV): -1.764763 -1.822206 -1.880362 -1.939392 -1.999494 -2.060859
state 7 energy (eV): -2.072974 -1.583442 -1.093909 -0.604376 -0.114843 0.374689
state 7 sigma (eV): -1.764812 -1.822254 -1.880410 -1.939441 -1.999542 -2.060907
state 8 energy (eV): -1.583442 -1.093909 -0.604376 -0.114843 0.374689 0.864222
state 8 sigma (eV): -0.479273 -0.490836 -0.502950 -0.515680 -0.529098 -0.543300
state 9 energy (eV): -1.093909 -0.604376 -0.114843 0.374689 0.864222 1.353755
state 9 sigma (eV): -0.320809 -0.329020 -0.337672 -0.346825 -0.356543 -0.366910
state 10 energy (eV): -1.093909 -0.604376 -0.114843 0.374689 0.864222 1.353755
state 10 sigma (eV): -0.320807 -0.329018 -0.337670 -0.346823 -0.356541 -0.366908
<it 1>
<it 1> =========================================
<it 1> GW Results
<it 1> =========================================
<it 1>
<it 1> GW time = 48.9416
<it 1>
<it 1> Quasi particle energies:
<it 1> ----------------------------------------------------
<it 1> | LINEAR | SCF |
<it 1> -----------------------------------------------------------------------------------------------
<it 1> | state | eKS(eV) eXX(eV) eQP_old | z sigma_c(eV) eQP(eV) | sigma_c(eV) eQP(eV) |
<it 1> -----------------------------------------------------------------------------------------------
<it 1> | HOMO-4 | -10.4901 -17.5014 -10.5581 | 0.80 1.0157 -12.0787 | 1.6157 -11.8636 | !!! WARNING !!! SCF eQP < emin grid
<it 1> | HOMO-3 | -9.6981 -20.7147 -10.6136 | 0.88 0.6829 -12.8729 | 2.0107 -11.8636 | !!! WARNING !!! SCF eQP < emin grid
<it 1> | HOMO-2 | -9.6981 -20.7147 -10.6136 | 0.88 0.6829 -12.8729 | 2.0107 -11.8636 | !!! WARNING !!! SCF eQP < emin grid
<it 1> | HOMO-1 | -7.3029 -15.9485 -7.7186 | 0.87 -0.4587 -9.5140 | 0.3899 -8.9264 | !!! WARNING !!! SCF eQP < emin grid
<it 1> | HOMO | -7.3029 -15.9483 -7.7188 | 0.87 -0.4587 -9.5142 | 0.3900 -8.9264 | !!! WARNING !!! SCF eQP < emin grid
<it 1> -----------------------------------------------------------------------------------------------
<it 1> | Egap_KS = 6.9992 | Egap_QP = 10.4135 | Egap_QP = 9.3011 |
<it 1> -----------------------------------------------------------------------------------------------
<it 1> | LUMO | -0.3037 -7.5441 -0.8380 | 0.89 -1.9111 0.8993 | -2.6453 0.3747 | !!! WARNING !!! SCF eQP > emax grid
<it 1> | LUMO+1 | -0.3037 -7.5440 -0.8380 | 0.89 -1.9111 0.8993 | -2.6453 0.3747 | !!! WARNING !!! SCF eQP > emax grid
<it 1> | LUMO+2 | -0.0494 -0.7929 -0.2103 | 0.97 -0.5131 0.5199 | -0.5332 0.5192 |
<it 1> | LUMO+3 | 0.3712 -0.4658 0.1038 | 0.98 -0.3417 0.6373 | -0.3520 0.6369 |
<it 1> | LUMO+4 | 0.3712 -0.4658 0.1038 | 0.98 -0.3417 0.6373 | -0.3520 0.6370 |
<it 1> -----------------------------------------------------------------------------------------------
<it 1>
Dumping eigen energies for 393 states in file ecGW.dat
Dumping eigen energies for 21 states in file evGW.dat
=========================================
GW Driver iteration
=========================================
Imaginary axis: number of gauss points = 20
Exponent of analytic tail 0.053133
- Getting XiO done in 20 * 0.6686s. - Getting W done in 20 * 0.0327s. - Getting Sigma done in 20 * 0.7850s.
sigma without pole corrections
state 1 energy (eV): -13.113629 -12.629740 -12.145850 -11.661960 -11.178071 -10.694181
state 1 sigma (eV): -3.673778 -3.730381 -3.788718 -2.164980 -2.226015 -2.287928
state 2 energy (eV): -13.113629 -12.629740 -12.145850 -11.661960 -11.178071 -10.694181
state 2 sigma (eV): -0.718853 -0.778963 -0.838358 0.542009 0.484624 0.428644
state 3 energy (eV): -13.113629 -12.629740 -12.145850 -11.661960 -11.178071 -10.694181
state 3 sigma (eV): -0.718857 -0.778967 -0.838362 0.542001 0.484616 0.428636
state 4 energy (eV): -10.210291 -9.726402 -9.242512 -8.758622 -8.274733 -7.790843
state 4 sigma (eV): -2.430907 -2.488151 -2.545851 -0.439971 -0.497545 -0.554265
state 5 energy (eV): -10.210291 -9.726402 -9.242512 -8.758622 -8.274733 -7.790843
state 5 sigma (eV): -2.430849 -2.488091 -2.545791 -0.439983 -0.497556 -0.554275
state 6 energy (eV): -1.016388 -0.532498 -0.048608 0.435281 0.919171 1.403061
state 6 sigma (eV): -1.824186 -1.872606 -1.921720 -0.609527 -0.652787 -0.697273
state 7 energy (eV): -1.016388 -0.532498 -0.048608 0.435281 0.919171 1.403061
state 7 sigma (eV): -1.824230 -1.872650 -1.921764 -0.609581 -0.652842 -0.697328
state 8 energy (eV): -0.532498 -0.048608 0.435281 0.919171 1.403061 1.886950
state 8 sigma (eV): -0.468300 -0.478276 -0.482243 -0.234783 -0.195605 -0.135053
state 9 energy (eV): -0.532498 -0.048608 0.435281 0.919171 1.403061 1.886950
state 9 sigma (eV): -0.304290 -0.310946 -0.314250 -0.165323 -0.064277 -0.062999
state 10 energy (eV): -0.532498 -0.048608 0.435281 0.919171 1.403061 1.886950
state 10 sigma (eV): -0.304288 -0.310945 -0.314249 -0.165323 -0.064276 -0.062998
Add sigma poles:
using eta broadenning = 0.5000E-01 (eV)
using cluster threshold = 0.1250E-01 (eV)
found 169 poles clustered in 22 subsets
set 1) spread = 0.3161E+00 -> 0.3161E+00 ; base = 0.3161E+00
set 2) spread = 0.4000E+00 -> 0.4000E+00 ; base = 0.4000E+00
set 3) spread = 0.6256E+00 -> 0.6256E+00 ; base = 0.6256E+00
set 4) spread = 0.8000E+00 -> 0.8000E+00 ; base = 0.8000E+00
set 5) spread = 0.1028E+01 -> 0.1028E+01 ; base = 0.1028E+01
set 6) spread = 0.1417E+00 -> 0.1417E+00 ; base = 0.1417E+00
set 7) spread = 0.1368E+01 -> 0.1368E+01 ; base = 0.1368E+01
set 8) spread = 0.1512E+01 -> 0.1512E+01 ; base = 0.1512E+01
set 9) spread = 0.8839E+00 -> 0.8839E+00 ; base = 0.8839E+00
set 10) spread = 0.1768E+01 -> 0.1768E+01 ; base = 0.1768E+01
set 11) spread = 0.1284E+01 -> 0.1284E+01 ; base = 0.1284E+01
set 12) spread = 0.2252E+01 -> 0.2252E+01 ; base = 0.2252E+01
set 13) spread = 0.6059E-01 -> 0.6059E-01 ; base = 0.6059E-01
set 14) spread = 0.5445E+00 -> 0.5445E+00 ; base = 0.5445E+00
set 15) spread = 0.2736E+01 -> 0.2736E+01 ; base = 0.2736E+01
set 16) spread = 0.2822E+00 -> 0.2822E+00 ; base = 0.2822E+00
set 17) spread = 0.7661E+00 -> 0.7661E+00 ; base = 0.7661E+00
set 18) spread = 0.3219E+01 -> 0.3219E+01 ; base = 0.3219E+01
set 19) spread = 0.1250E+01 -> 0.1250E+01 ; base = 0.1250E+01
set 20) spread = 0.3703E+01 -> 0.3703E+01 ; base = 0.3703E+01
set 21) spread = 0.4032E-01 -> 0.4032E-01 ; base = 0.4032E-01
set 22) spread = 0.4187E+01 -> 0.4187E+01 ; base = 0.4187E+01
- Getting XiO done in 22 * 0.6573s. - Getting W done in 22 * 0.0305s. - Getting Sigma done in 22 * 0.0223s.
sigma with pole corrections
state 1 energy (eV): -13.113629 -12.629740 -12.145850 -11.661960 -11.178071 -10.694181
state 1 sigma (eV): 1.089561 0.989796 0.896280 0.808103 0.724514 0.644910
state 2 energy (eV): -13.113629 -12.629740 -12.145850 -11.661960 -11.178071 -10.694181
state 2 sigma (eV): 0.788545 0.725874 0.665066 0.605968 0.548428 0.492325
state 3 energy (eV): -13.113629 -12.629740 -12.145850 -11.661960 -11.178071 -10.694181
state 3 sigma (eV): 0.788537 0.725866 0.665058 0.605961 0.548421 0.492317
state 4 energy (eV): -10.210291 -9.726402 -9.242512 -8.758622 -8.274733 -7.790843
state 4 sigma (eV): -0.260736 -0.321724 -0.381418 -0.439971 -0.497545 -0.554265
state 5 energy (eV): -10.210291 -9.726402 -9.242512 -8.758622 -8.274733 -7.790843
state 5 sigma (eV): -0.260751 -0.321737 -0.381431 -0.439983 -0.497556 -0.554275
state 6 energy (eV): -1.016388 -0.532498 -0.048608 0.435281 0.919171 1.403061
state 6 sigma (eV): -1.824186 -1.872606 -1.921720 -1.971618 -2.022416 -2.074219
state 7 energy (eV): -1.016388 -0.532498 -0.048608 0.435281 0.919171 1.403061
state 7 sigma (eV): -1.824230 -1.872650 -1.921764 -1.971662 -2.022460 -2.074263
state 8 energy (eV): -0.532498 -0.048608 0.435281 0.919171 1.403061 1.886950
state 8 sigma (eV): -0.468300 -0.478276 -0.488655 -0.499472 -0.510775 -0.522610
state 9 energy (eV): -0.532498 -0.048608 0.435281 0.919171 1.403061 1.886950
state 9 sigma (eV): -0.304290 -0.310946 -0.317883 -0.325126 -0.332707 -0.340663
state 10 energy (eV): -0.532498 -0.048608 0.435281 0.919171 1.403061 1.886950
state 10 sigma (eV): -0.304288 -0.310945 -0.317882 -0.325125 -0.332706 -0.340661
<it 2>
<it 2> =========================================
<it 2> GW Results
<it 2> =========================================
<it 2>
<it 2> GW time = 48.7596
<it 2>
<it 2> Quasi particle energies:
<it 2> ----------------------------------------------------
<it 2> | LINEAR | SCF |
<it 2> -----------------------------------------------------------------------------------------------
<it 2> | state | eKS(eV) eXX(eV) eQP_old | z sigma_c(eV) eQP(eV) | sigma_c(eV) eQP(eV) |
<it 2> -----------------------------------------------------------------------------------------------
<it 2> | HOMO-4 | -10.4901 -17.5014 -11.8636 | 0.85 0.8443 -12.5167 | 0.9666 -12.5127 |
<it 2> | HOMO-3 | -9.6981 -20.7147 -11.8636 | 0.89 0.6304 -13.0940 | 0.7853 -13.0890 |
<it 2> | HOMO-2 | -9.6981 -20.7147 -11.8636 | 0.89 0.6304 -13.0940 | 0.7853 -13.0890 |
<it 2> | HOMO-1 | -7.3029 -15.9485 -8.9264 | 0.89 -0.4198 -9.6489 | -0.3315 -9.6478 |
<it 2> | HOMO | -7.3029 -15.9483 -8.9264 | 0.89 -0.4198 -9.6491 | -0.3315 -9.6480 |
<it 2> -----------------------------------------------------------------------------------------------
<it 2> | Egap_KS = 6.9992 | Egap_QP = 10.6398 | Egap_QP = 10.6380 |
<it 2> -----------------------------------------------------------------------------------------------
<it 2> | LUMO | -0.3037 -7.5441 0.3747 | 0.91 -1.9653 0.9907 | -2.0299 0.9900 |
<it 2> | LUMO+1 | -0.3037 -7.5440 0.3747 | 0.91 -1.9654 0.9907 | -2.0300 0.9900 |
<it 2> | LUMO+2 | -0.0494 -0.7929 0.5192 | 0.98 -0.4905 0.5609 | -0.4914 0.5609 |
<it 2> | LUMO+3 | 0.3712 -0.4658 0.6369 | 0.99 -0.3209 0.6676 | -0.3213 0.6676 |
<it 2> | LUMO+4 | 0.3712 -0.4658 0.6370 | 0.99 -0.3209 0.6676 | -0.3213 0.6676 |
<it 2> -----------------------------------------------------------------------------------------------
<it 2>
Dumping eigen energies for 393 states in file ecGW.dat
Dumping eigen energies for 21 states in file evGW.dat
=========================================
GW Driver iteration
=========================================
Imaginary axis: number of gauss points = 20
Exponent of analytic tail 0.053081
- Getting XiO done in 20 * 0.6706s. - Getting W done in 20 * 0.0334s. - Getting Sigma done in 20 * 0.7941s.
sigma without pole corrections
state 1 energy (eV): -13.851403 -13.363784 -12.876165 -12.388547 -11.900928 -11.413310
state 1 sigma (eV): -3.592023 -3.644645 -3.643980 -2.116232 -2.172788 -2.230038
state 2 energy (eV): -14.339021 -13.851403 -13.363784 -12.876165 -12.388547 -11.900928
state 2 sigma (eV): -0.708188 -0.764137 -0.819506 0.496648 0.470387 0.417954
state 3 energy (eV): -14.339021 -13.851403 -13.363784 -12.876165 -12.388547 -11.900928
state 3 sigma (eV): -0.708192 -0.764141 -0.819511 0.496640 0.470379 0.417946
state 4 energy (eV): -10.925691 -10.438073 -9.950454 -9.462835 -8.975217 -8.487598
state 4 sigma (eV): -2.377536 -2.430518 -2.483923 -0.431330 -0.484587 -0.537083
state 5 energy (eV): -10.925691 -10.438073 -9.950454 -9.462835 -8.975217 -8.487598
state 5 sigma (eV): -2.377482 -2.430462 -2.483867 -0.431345 -0.484601 -0.537096
state 6 energy (eV): -0.198083 0.289536 0.777154 1.264773 1.752392 2.240010
state 6 sigma (eV): -1.883113 -1.929035 -1.969075 -0.691483 -0.733489 -0.750987
state 7 energy (eV): -0.198083 0.289536 0.777154 1.264773 1.752392 2.240010
state 7 sigma (eV): -1.883156 -1.929078 -1.969118 -0.691536 -0.733543 -0.751039
state 8 energy (eV): -0.685701 -0.198083 0.289536 0.777154 1.264773 1.752392
state 8 sigma (eV): -0.452959 -0.462002 -0.471374 -0.235988 -0.239629 -0.201624
state 9 energy (eV): -0.685701 -0.198083 0.289536 0.777154 1.264773 1.752392
state 9 sigma (eV): -0.293603 -0.299601 -0.305827 -0.163858 -0.166904 -0.070744
state 10 energy (eV): -0.685701 -0.198083 0.289536 0.777154 1.264773 1.752392
state 10 sigma (eV): -0.293601 -0.299600 -0.305825 -0.163858 -0.166905 -0.070743
Add sigma poles:
using eta broadenning = 0.5000E-01 (eV)
using cluster threshold = 0.1250E-01 (eV)
found 170 poles clustered in 29 subsets
set 1) spread = 0.3025E+00 -> 0.3026E+00 ; base = 0.3026E+00
set 2) spread = 0.4604E+00 -> 0.4604E+00 ; base = 0.4604E+00
set 3) spread = 0.5972E+00 -> 0.5972E+00 ; base = 0.5972E+00
set 4) spread = 0.7038E+00 -> 0.7038E+00 ; base = 0.7038E+00
set 5) spread = 0.9480E+00 -> 0.9480E+00 ; base = 0.9480E+00
set 6) spread = 0.1085E+01 -> 0.1085E+01 ; base = 0.1085E+01
set 7) spread = 0.1191E+01 -> 0.1191E+01 ; base = 0.1191E+01
set 8) spread = 0.1339E+01 -> 0.1339E+01 ; base = 0.1339E+01
set 9) spread = 0.1602E+00 -> 0.1602E+00 ; base = 0.1602E+00
set 10) spread = 0.1679E+01 -> 0.1679E+01 ; base = 0.1679E+01
set 11) spread = 0.1826E+01 -> 0.1826E+01 ; base = 0.1826E+01
set 12) spread = 0.1572E+01 -> 0.1572E+01 ; base = 0.1572E+01
set 13) spread = 0.3627E+00 -> 0.3634E+00 ; base = 0.3632E+00
set 14) spread = 0.2253E+01 -> 0.2253E+01 ; base = 0.2253E+01
set 15) spread = 0.8511E+00 -> 0.8511E+00 ; base = 0.8511E+00
set 16) spread = 0.2352E+00 -> 0.2352E+00 ; base = 0.2352E+00
set 17) spread = 0.2741E+01 -> 0.2741E+01 ; base = 0.2741E+01
set 18) spread = 0.7901E+00 -> 0.7903E+00 ; base = 0.7902E+00
set 19) spread = 0.1278E+01 -> 0.1278E+01 ; base = 0.1278E+01
set 20) spread = 0.3228E+01 -> 0.3228E+01 ; base = 0.3228E+01
set 21) spread = 0.1765E+01 -> 0.1765E+01 ; base = 0.1765E+01
set 22) spread = 0.1096E+00 -> 0.1096E+00 ; base = 0.1096E+00
set 23) spread = 0.2748E+00 -> 0.2748E+00 ; base = 0.2748E+00
set 24) spread = 0.3716E+01 -> 0.3716E+01 ; base = 0.3716E+01
set 25) spread = 0.7624E+00 -> 0.7624E+00 ; base = 0.7624E+00
set 26) spread = 0.1250E+01 -> 0.1250E+01 ; base = 0.1250E+01
set 27) spread = 0.4203E+01 -> 0.4204E+01 ; base = 0.4204E+01
set 28) spread = 0.2162E+00 -> 0.2162E+00 ; base = 0.2162E+00
set 29) spread = 0.4691E+01 -> 0.4691E+01 ; base = 0.4691E+01
- Getting XiO done in 24 * 0.6579s. - Getting W done in 24 * 0.0296s. - Getting Sigma done in 24 * 0.0187s.
- Getting XiO done in 5 * 0.6581s. - Getting W done in 5 * 0.1346s. - Getting Sigma done in 5 * 0.0222s.
sigma with pole corrections
state 1 energy (eV): -13.851403 -13.363784 -12.876165 -12.388547 -11.900928 -11.413310
state 1 sigma (eV): 0.976366 0.890972 0.809947 0.732749 0.658905 0.588033
state 2 energy (eV): -14.339021 -13.851403 -13.363784 -12.876165 -12.388547 -11.900928
state 2 sigma (eV): 0.756178 0.697976 0.641359 0.586207 0.532401 0.479841
state 3 energy (eV): -14.339021 -13.851403 -13.363784 -12.876165 -12.388547 -11.900928
state 3 sigma (eV): 0.756170 0.697968 0.641351 0.586200 0.532393 0.479833
state 4 energy (eV): -10.925691 -10.438073 -9.950454 -9.462835 -8.975217 -8.487598
state 4 sigma (eV): -0.265889 -0.322106 -0.377213 -0.431330 -0.484587 -0.537083
state 5 energy (eV): -10.925691 -10.438073 -9.950454 -9.462835 -8.975217 -8.487598
state 5 sigma (eV): -0.265906 -0.322122 -0.377229 -0.431345 -0.484601 -0.537096
state 6 energy (eV): -0.198083 0.289536 0.777154 1.264773 1.752392 2.240010
state 6 sigma (eV): -1.883113 -1.929035 -1.975694 -2.023167 -2.071555 -2.120949
state 7 energy (eV): -0.198083 0.289536 0.777154 1.264773 1.752392 2.240010
state 7 sigma (eV): -1.883156 -1.929078 -1.975737 -2.023210 -2.071598 -2.120992
state 8 energy (eV): -0.685701 -0.198083 0.289536 0.777154 1.264773 1.752392
state 8 sigma (eV): -0.452959 -0.462002 -0.471374 -0.481100 -0.491217 -0.501756
state 9 energy (eV): -0.685701 -0.198083 0.289536 0.777154 1.264773 1.752392
state 9 sigma (eV): -0.293603 -0.299601 -0.305827 -0.312298 -0.319039 -0.326072
state 10 energy (eV): -0.685701 -0.198083 0.289536 0.777154 1.264773 1.752392
state 10 sigma (eV): -0.293601 -0.299600 -0.305825 -0.312297 -0.319038 -0.326071
<it 3>
<it 3> =========================================
<it 3> GW Results
<it 3> =========================================
<it 3>
<it 3> GW time = 54.3977
<it 3>
<it 3> Quasi particle energies:
<it 3> ----------------------------------------------------
<it 3> | LINEAR | SCF |
<it 3> -----------------------------------------------------------------------------------------------
<it 3> | state | eKS(eV) eXX(eV) eQP_old | z sigma_c(eV) eQP(eV) | sigma_c(eV) eQP(eV) |
<it 3> -----------------------------------------------------------------------------------------------
<it 3> | HOMO-4 | -10.4901 -17.5014 -12.5127 | 0.86 0.7521 -12.6983 | 0.7813 -12.6980 |
<it 3> | HOMO-3 | -9.6981 -20.7147 -13.0890 | 0.90 0.6101 -13.2464 | 0.6279 -13.2464 |
<it 3> | HOMO-2 | -9.6981 -20.7147 -13.0890 | 0.90 0.6101 -13.2464 | 0.6279 -13.2464 |
<it 3> | HOMO-1 | -7.3029 -15.9485 -9.6478 | 0.90 -0.4109 -9.7193 | -0.4030 -9.7193 |
<it 3> | HOMO | -7.3029 -15.9483 -9.6480 | 0.90 -0.4109 -9.7195 | -0.4030 -9.7195 |
<it 3> -----------------------------------------------------------------------------------------------
<it 3> | Egap_KS = 6.9992 | Egap_QP = 10.7401 | Egap_QP = 10.7401 |
<it 3> -----------------------------------------------------------------------------------------------
<it 3> | LUMO | -0.3037 -7.5441 0.9900 | 0.91 -1.9963 1.0207 | -1.9993 1.0207 |
<it 3> | LUMO+1 | -0.3037 -7.5440 0.9900 | 0.91 -1.9964 1.0206 | -1.9993 1.0206 |
<it 3> | LUMO+2 | -0.0494 -0.7929 0.5609 | 0.98 -0.4767 0.5753 | -0.4770 0.5753 |
<it 3> | LUMO+3 | 0.3712 -0.4658 0.6676 | 0.99 -0.3108 0.6779 | -0.3110 0.6779 |
<it 3> | LUMO+4 | 0.3712 -0.4658 0.6676 | 0.99 -0.3108 0.6779 | -0.3110 0.6779 |
<it 3> -----------------------------------------------------------------------------------------------
<it 3>
Dumping eigen energies for 393 states in file ecGW.dat
Dumping eigen energies for 21 states in file evGW.dat
======================================
WFN_distributed_set timers
drivers:
- prepare states (s): 0.893850999999955
- get state (s): 0.933845999999932
details:
- mpi bcast (s): 0.357954999999890
======================================
======================================
Xi0 timers
drivers:
- get_xi0_rw (s): 47.8357290000001
- get_xi0_cw (s): 41.9506180000000
details:
- projection (s): 89.4283940000000
- <psi|b|phi> (s): 38.9420609999998
- <phi|b|psi> (s): 38.5121550000003
- gemm (s): 11.5222579999999
======================================
======================================
W timers
drivers:
- get_W (s): 6.73397799999998
details:
- total scalapack (s): 6.69798299999999
- total comm (s): 3.599499999999978E-002
- gesv (s): 1.44578100000000
- gemm (s): 1.77073100000001
======================================
======================================
Sigma timers
drivers:
- get_sigma_w (s): 46.8748689999998
- get_sigma_ij (s): 2.29065200000001
- get_sigma_ij_form_state (s): 1.39878999999999
details:
- sigma_local_weighted_projection (s): 45.9250119999999
- sigma_Ml (s): 8.83765799999986
- sigma_Mr (s): 8.57568899999998
- sigma_gemm (s): 28.3386920000002
======================================
program returned normally
total time: 172.732740000000