Hello,
I have completed a calculation using the SternheimerGW code in the
example section for Silicon. I am having trouble interpreting the output
of the code. Would someone help me figure out what is output? I'm mostly
concerned with the output for the self energy, the spectral function,
and the dielectric function. Example output is as follows:
Number of symmops in Small G_q: 1
ngmpol 59 and ngmunique 59
iq 8 igstart 1 igstop 59
eps_{GG}(q,w) = 2.93243 0.00000
eps_{GG}(q,w) = 2.92786 0.00000
eps_{GG}(q,w) = 2.89352 -0.00000
eps_{GG}(q,w) = 2.79858 -0.00000
eps_{GG}(q,w) = 2.63878 0.00000...
...
evaluate self energy for k = ( 0.2500 1.2500 -0.2500 )
k + q = ( 0.0000 1.0000 0.0000 ) G: 35.99s G*W: 29.90s
k + q = ( 0.2500 0.7500 0.2500 ) G: 43.11s G*W: 30.39s
k + q = ( -0.2500 0.7500 -0.2500 ) G: 48.03s G*W: 29.08s
k + q = ( -0.2500 1.2500 0.2500 ) G: 49.66s G*W: 30.88s
k + q = ( 0.2500 1.2500 -0.2500 ) G: 45.45s G*W: 34.92s
k + q = ( -0.5000 1.5000 -0.5000 ) G: 41.37s G*W: 18.22s
k0( 6 ) = ( 0.000 1.000 0.000 )
k0( 2 ) = ( 0.000 1.000 0.000 )
original eigenvalues outside the frequency range of the self-energy
-1.72 10.00 90.00
original eigenvalues outside the frequency range of the self-energy
-1.72 10.00 90.00
original eigenvalues outside the frequency range of the self-energy
3.20 10.00 90.00
original eigenvalues outside the frequency range of the self-energy
3.20 10.00 90.00
original eigenvalues outside the frequency range of the self-energy
6.75 10.00 90.00
original eigenvalues outside the frequency range of the self-energy
6.75 10.00 90.00
Manifolds
4 2 2 2 2
REsigma
0.0000000 2.0327431 2.0327431 1.3832337 1.3832337
-3.4820837 -3.4820837 -3.4574128 -3.4574128
10.0000000 1.6348338 1.6348338 0.9677549 0.9677549
-2.8526646 -2.8526646 -3.0809097 -3.0809097
20.0000000 1.0015702 1.0015702 0.4118496 0.4118496
-1.9924402 -1.9924402 -2.3993706 -2.3993706
30.0000000 0.5473988 0.5473988 0.0930884 0.0930884
-1.4139134 -1.4139134 -1.8118417 -1.8118417
40.0000000 0.2810321 0.2810321 -0.0551046 -0.0551046
-1.0497631 -1.0497631 -1.3834818 -1.3834818
50.0000000 0.1325336 0.1325336 -0.1172735 -0.1172735
-0.8106380 -0.8106380 -1.0800723 -1.0800723
60.0000000 0.0503081 0.0503081 -0.1389351 -0.1389351
-0.6453895 -0.6453895 -0.8624835 -0.8624835
70.0000000 0.0047721 0.0047721 -0.1418239 -0.1418239
-0.5261569 -0.5261569 -0.7027486 -0.7027486
80.0000000 -0.0200409 -0.0200409 -0.1359888 -0.1359888
-0.4368210 -0.4368210 -0.5822195 -0.5822195
90.0000000 -0.0332403 -0.0332403 -0.1267528 -0.1267528
-0.3683112 -0.3683112 -0.4895930 -0.4895930
100.0000000 -0.0397507 -0.0397507 -0.1164913 -0.1164913
-0.3146031 -0.3146031 -0.4170189 -0.4170189
IMsigma
0.00000000 -0.00003528 -0.00003528 0.00004413
0.00004413 -0.00001793 -0.00001793 0.00008062 0.00008062
10.00000000 -1.99340315 -1.99340315 -2.13180948
-2.13180948 -2.00066239 -2.00066239 -1.46615277 -1.46615277
20.00000000 -2.76195686 -2.76195686 -2.83247300
-2.83247300 -2.59118533 -2.59118533 -2.09916937 -2.09916937
30.00000000 -2.84590986 -2.84590986 -2.83635364
-2.83635364 -2.55748367 -2.55748367 -2.22243856 -2.22243856
40.00000000 -2.68600800 -2.68600800 -2.63389247
-2.63389247 -2.35806563 -2.35806563 -2.14070282 -2.14070282
50.00000000 -2.46541861 -2.46541861 -2.39559633
-2.39559633 -2.13718474 -2.13718474 -1.99442503 -1.99442503
60.00000000 -2.24672939 -2.24672939 -2.17146626
-2.17146626 -1.93375304 -1.93375304 -1.83762688 -1.83762688
70.00000000 -2.04822146 -2.04822146 -1.97313776
-1.97313776 -1.75547634 -1.75547634 -1.68916096 -1.68916096
80.00000000 -1.87063802 -1.87063802 -1.79826475
-1.79826475 -1.59910733 -1.59910733 -1.55254618 -1.55254618
90.00000000 -1.71565892 -1.71565892 -1.64697372
-1.64697372 -1.46420483 -1.46420483 -1.43102145 -1.43102145
100.00000000 -1.58061887 -1.58061887 -1.51592530
-1.51592530 -1.34756023 -1.34756023 -1.32364769 -1.32364769
ASpec
0.00000000 0.00004941 0.00004941 0.00000515
0.00000515 0.00003180 0.00003180 0.00000007 0.00000007
10.00000000 0.00263146 0.00263146 0.00834278
0.00834278 0.07540453 0.07540453 0.00477045 0.00477045
20.00000000 0.00128279 0.00128279 0.00236488
0.00236488 0.00619116 0.00619116 0.14459699 0.14459699
30.00000000 0.00067632 0.00067632 0.00101850
0.00101850 0.00187682 0.00187682 0.00831975 0.00831975
40.00000000 0.00038985 0.00038985 0.00052734
0.00052734 0.00081238 0.00081238 0.00196027 0.00196027
50.00000000 0.00024192 0.00024192 0.00030617
0.00030617 0.00042258 0.00042258 0.00079335 0.00079335
60.00000000 0.00015921 0.00015921 0.00019258
0.00019258 0.00024683 0.00024683 0.00040414 0.00040414
70.00000000 0.00010980 0.00010980 0.00012854
0.00012854 0.00015622 0.00015622 0.00023464 0.00023464
80.00000000 0.00007853 0.00007853 0.00008969
0.00008969 0.00010475 0.00010475 0.00014823 0.00014823
90.00000000 0.00005794 0.00005794 0.00006491
0.00006491 0.00007349 0.00007349 0.00009955 0.00009955
100.00000000 0.00004387 0.00004387 0.00004839
0.00004839 0.00005345 0.00005345 0.00007003 0.00007003
Manifolds
4 2 2 2 2
LDA eigenval (eV) -1.72 -1.72 3.20 3.20 6.75 6.75
16.09 16.09
GWKpoint cart : 0.0000 1.0000 0.0000
GWKpoint cryst: 0.0000 0.5000 0.5000
GW qp energy (eV) -2.19 -2.19 2.77 2.77 7.08 7.08
16.69 16.69
Vxc expt val (eV) -10.80 -10.80 -10.57 -10.57 -9.11 -9.11
-10.55 -10.55
Sigma_ex val (eV) -16.12 -16.12 -13.50 -13.50 -5.11 -5.11
-3.77 -3.77
QP renorm 0.70 0.70 0.75 0.75 0.79 0.79
0.73 0.73
REsigma
-50.0000000 -4.6045275 -4.6045275 -3.7261987 -3.7261987
-2.4596977 -2.4596977 -2.0974135 -2.0974135
-49.9000000 -4.6169086 -4.6169086 -3.7344718 -3.7344718
-2.4638571 -2.4638571 -2.1001987 -2.1001987
-49.8000000 -4.6293607 -4.6293607 -3.7427863 -3.7427863
-2.4680340 -2.4680340 -2.1029937 -2.1029937...
...
IMsigma
-50.00000000 -0.58271982 -0.58271982 -0.57285666
-0.57285666 -0.36745611 -0.36745611 -0.35751012 -0.35751012
-49.90000000 -0.58681045 -0.58681045 -0.57574390
-0.57574390 -0.36918489 -0.36918489 -0.35879027 -0.35879027
-49.80000000 -0.59093646 -0.59093646 -0.57865139
-0.57865139 -0.37092637 -0.37092637 -0.36007921
-0.36007921...
...
ASpec
-50.00000000 0.00012602 0.00012602 0.00008416
0.00008416 0.00003443 0.00003443 0.00002272 0.00002272
-49.90000000 0.00012765 0.00012765 0.00008498
0.00008498 0.00003471 0.00003471 0.00002287 0.00002287
-49.80000000 0.00012930 0.00012930 0.00008581
0.00008581 0.00003500 0.00003500 0.00002302
0.00002302...
...
Thank you!
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