[QE-users] SternheimerGW Output

grayj6 grayj6 at rpi.edu
Mon Feb 24 22:50:03 CET 2020


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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