VASP Forum

Official and Community Support for VASP
https://vasp.at/forum/

Confusing self-energy output formatting

https://vasp.at/forum/viewtopic.php?t=20541

Page 1 of 1

Confusing self-energy output formatting

Posted: Fri Jan 16, 2026 6:29 am
by vchaudhary

Hello!

In the self-energy output, VASP prints two consecutive rows for each selected temperature value without clearly distinguishing their physical meaning. As a result, the output appears to contain extra rows between temperature points (for example, between 0 K and 100 K), and this behaviour repeats for all temperature intervals. I am also a bit confuse about the KS-QP column. The meaning of the KS–QP column is not clear from the output alone. It seems to represent the difference between the KS and QP gaps. If that is the case, the values in KS-QP column should be zero in this particular case. Here is the exact output for a quick reference and entire std_out is also given after this.

Code: Select all

Electron self-energy accumulator N=  1
Direct gap
spin independent
     Temperature (K)         KS gap (eV)         QP gap (eV)     KS-QP gap (meV)
            0.000000            0.037923            0.037923            0.037923
            0.149919          111.996932          111.996932          111.996932
          100.000000            0.037923            0.037923            0.037923
            0.240074          202.151921          202.151921          202.151921
          200.000000            0.037923            0.037923            0.037923
            0.394070          356.147233          356.147233          356.147233
          300.000000            0.037923            0.037923            0.037923
            0.557297          519.374314          519.374314          519.374314
          400.000000            0.037923            0.037923            0.037923
            0.723166          685.243218          685.243218          685.243218
          500.000000            0.037923            0.037923            0.037923
            0.890126          852.203921          852.203921          852.203921

Code: Select all

 running   48 mpi-ranks, on   22 nodes
 distrk:  each k-point on   48 cores,    1 groups
 distr:  one band on    4 cores,   12 groups
 vasp.6.5.0 16Dec24 (build Feb 12 2025 14:58:28) complex                        
  
 POSCAR found type information on POSCAR SbFe
 POSCAR found :  2 types and       6 ions
 Reading from existing POTCAR
 scaLAPACK will be used
 Reading from existing POTCAR
 LDA part: xc-table for (Slater+PW92), standard interpolation
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ... GRIDC
 FFT: planning ... GRID_SOFT
 FFT: planning ... GRID
 WAVECAR not read
 WARNING: random wavefunctions but no delay for mixing, default for NELMDL
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.203849037933E+03    0.20385E+03   -0.13776E+04 34560   0.131E+03
DAV:   2    -0.199891259543E+02   -0.22384E+03   -0.21989E+03 35040   0.279E+02
DAV:   3    -0.349965460618E+02   -0.15007E+02   -0.14810E+02 49488   0.766E+01
DAV:   4    -0.352918168719E+02   -0.29527E+00   -0.29499E+00 37212   0.121E+01
DAV:   5    -0.353027368580E+02   -0.10920E-01   -0.10918E-01 55644   0.231E+00    0.163E+01
DAV:   6    -0.478446305017E+02   -0.12542E+02   -0.13810E+02 52560   0.122E+02    0.376E+01
DAV:   7    -0.331149328215E+02    0.14730E+02   -0.58281E+01 50700   0.107E+02    0.671E+00
DAV:   8    -0.332518962447E+02   -0.13696E+00   -0.29994E+00 41496   0.994E+00    0.349E+00
DAV:   9    -0.331602271254E+02    0.91669E-01   -0.41704E-01 48612   0.735E+00    0.120E+00
DAV:  10    -0.331632950607E+02   -0.30679E-02   -0.30758E-02 52404   0.141E+00    0.749E-01
DAV:  11    -0.331678816937E+02   -0.45866E-02   -0.53758E-02 56424   0.193E+00    0.861E-01
DAV:  12    -0.331684576527E+02   -0.57596E-03   -0.14481E-03 49260   0.359E-01    0.886E-01
DAV:  13    -0.331642363307E+02    0.42213E-02   -0.57485E-03 53556   0.584E-01    0.784E-01
DAV:  14    -0.331606614809E+02    0.35748E-02   -0.10083E-02 54384   0.846E-01    0.755E-01
DAV:  15    -0.331529385271E+02    0.77230E-02   -0.32805E-02 55404   0.149E+00    0.790E-01
DAV:  16    -0.331505938833E+02    0.23446E-02   -0.12866E-02 54528   0.891E-01    0.689E-01
DAV:  17    -0.331517664804E+02   -0.11726E-02   -0.37381E-04 50652   0.194E-01    0.631E-01
DAV:  18    -0.331534082344E+02   -0.16418E-02   -0.37653E-04 51492   0.168E-01    0.547E-01
DAV:  19    -0.331518426154E+02    0.15656E-02   -0.14260E-02 57180   0.107E+00    0.414E-01
DAV:  20    -0.331518109525E+02    0.31663E-04   -0.16293E-03 52908   0.306E-01    0.370E-01
DAV:  21    -0.331515492598E+02    0.26169E-03   -0.47420E-03 56832   0.579E-01    0.280E-01
DAV:  22    -0.331515265093E+02    0.22751E-04   -0.11605E-03 54792   0.267E-01    0.235E-01
DAV:  23    -0.331510750534E+02    0.45146E-03   -0.15725E-02 56808   0.110E+00    0.879E-02
DAV:  24    -0.331513596756E+02   -0.28462E-03   -0.66157E-04 50076   0.207E-01    0.434E-02
DAV:  25    -0.331513993359E+02   -0.39660E-04   -0.37700E-05 56628   0.504E-02    0.316E-02
DAV:  26    -0.331514188329E+02   -0.19497E-04   -0.16354E-04 55956   0.115E-01    0.174E-02
DAV:  27    -0.331514246715E+02   -0.58386E-05   -0.23008E-05 56700   0.435E-02    0.171E-02
DAV:  28    -0.331514225910E+02    0.20805E-05   -0.23240E-05 57024   0.339E-02    0.139E-02
DAV:  29    -0.331514218331E+02    0.75790E-06   -0.21489E-05 55476   0.374E-02    0.844E-03
DAV:  30    -0.331514218184E+02    0.14655E-07   -0.95223E-06 54960   0.238E-02    0.560E-03
DAV:  31    -0.331514224386E+02   -0.62020E-06   -0.10929E-06 55056   0.855E-03    0.378E-03
DAV:  32    -0.331514226412E+02   -0.20262E-06   -0.85986E-07 55956   0.687E-03    0.319E-03
DAV:  33    -0.331514224595E+02    0.18170E-06   -0.16368E-06 57660   0.116E-02    0.253E-03
DAV:  34    -0.331514223969E+02    0.62577E-07   -0.10938E-06 55596   0.831E-03    0.150E-03
DAV:  35    -0.331514224389E+02   -0.41950E-07   -0.81769E-08 34080   0.211E-03    0.827E-04
DAV:  36    -0.331514224430E+02   -0.41018E-08   -0.35168E-08 18972   0.151E-03
   1 F= -.33151422E+02 E0= -.33151282E+02  d E =-.280463E-03  mag=     0.0000
 electron-phonon calculation
 elph_comm: each k-point on    4 cores,   12 groups
 elph_comm: one band on    4 cores,    1 groups
k-point batch [    30 /    360 ] workload [   175 /   2090] on node [     1 /     12]
k-point batch [    30 /    360 ] workload [   175 /   2090] on node [     2 /     12]
k-point batch [    30 /    360 ] workload [   175 /   2090] on node [     2 /     12]
k-point batch [    30 /    360 ] workload [   175 /   2090] on node [     2 /     12]
k-point batch [    30 /    360 ] workload [   175 /   2090] on node [     2 /     12]
 Start KPOINTS_OPT (optional k-point list driver)
k-point batch [    30 /    360 ] workload [   175 /   2090] on node [     1 /     12]
k-point batch [    30 /    360 ] workload [   175 /   2090] on node [     1 /     12]
k-point batch [    30 /    360 ] workload [   175 /   2090] on node [     1 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [    12 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [    12 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [    12 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [    12 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [    10 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     8 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     9 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [    10 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [    10 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     9 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     9 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     8 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [    10 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [    11 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     9 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     8 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [    11 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [    11 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     8 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [    11 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     3 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     3 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     3 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     3 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     6 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     6 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     6 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     4 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     4 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     4 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     4 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     6 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     5 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     5 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     5 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     5 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     7 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     7 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     7 /     12]
k-point batch [    30 /    360 ] workload [   174 /   2090] on node [     7 /     12]
 ========== interatomic force constants  ============
 treatment of LR: T
 encutlr:   50.0000000000000     
 ewald parameter:   9.85888171199676     
 number of g-vectors to evaluate LR part in the supercell:        1212
 number of g-vectors to evaluate LR part in the unit cell:         283
 ====================================================
 Computing LR part of the electron-phonon potential
 atom:            1 /           6  idir:           1
 atom:            1 /           6  idir:           2
 atom:            1 /           6  idir:           3
 atom:            2 /           6  idir:           1
 atom:            2 /           6  idir:           2
 atom:            2 /           6  idir:           3
 atom:            3 /           6  idir:           1
 atom:            3 /           6  idir:           2
 atom:            3 /           6  idir:           3
 atom:            4 /           6  idir:           1
 atom:            4 /           6  idir:           2
 atom:            4 /           6  idir:           3
 atom:            5 /           6  idir:           1
 atom:            5 /           6  idir:           2
 atom:            5 /           6  idir:           3
 atom:            6 /           6  idir:           1
 atom:            6 /           6  idir:           2
 atom:            6 /           6  idir:           3
 =========== electron-phonon potential  =============
 treatment of LR: T
 shmem: F
 spin-polarized (ispin=2, nrspinors=1, ncdij=2)
 encutlr:   50.0000000000000     
 ewald parameter:   9.85888171199676     
 use sft: heuristic
 fft_mesh_sc:           84          96          72
 fft_mesh_scp:          84          96          72
 number of g-vectors to evaluate LR part in the supercell:        1212
 number of g-vectors to evaluate LR part in the unit cell:         283
 ====================================================
 ============== electron-phonon wfs =================
 fft_mesh:             42          48          24
 spin-polarized (ispin=2, nrspinors=1, ncdij=2)
 nbands_k':          3178
 nbands_k:              2
 elph_nbands:        3178
 ====================================================
fbz qpoint [       1 -      100 /    2090]
fbz qpoint [     100 -      199 /    2090]
fbz qpoint [     200 -      299 /    2090]
fbz qpoint [     300 -      399 /    2090]
fbz qpoint [     400 -      499 /    2090]
fbz qpoint [     500 -      599 /    2090]
fbz qpoint [     600 -      699 /    2090]
fbz qpoint [     700 -      799 /    2090]
fbz qpoint [     800 -      899 /    2090]
fbz qpoint [     900 -      999 /    2090]
fbz qpoint [    1000 -     1099 /    2090]
fbz qpoint [    1100 -     1199 /    2090]
fbz qpoint [    1200 -     1299 /    2090]
fbz qpoint [    1300 -     1399 /    2090]
fbz qpoint [    1400 -     1499 /    2090]
fbz qpoint [    1500 -     1599 /    2090]
fbz qpoint [    1600 -     1699 /    2090]
fbz qpoint [    1700 -     1799 /    2090]
fbz qpoint [    1800 -     1899 /    2090]
fbz qpoint [    1900 -     1999 /    2090]
fbz qpoint [    2000 -     2090 /    2090]
fbz qpoint [       1 -      100 /    2090]
fbz qpoint [     100 -      199 /    2090]
fbz qpoint [     200 -      299 /    2090]
fbz qpoint [     300 -      399 /    2090]
fbz qpoint [     400 -      499 /    2090]
fbz qpoint [     500 -      599 /    2090]
fbz qpoint [     600 -      699 /    2090]
fbz qpoint [     700 -      799 /    2090]
fbz qpoint [     800 -      899 /    2090]
fbz qpoint [     900 -      999 /    2090]
fbz qpoint [    1000 -     1099 /    2090]
fbz qpoint [    1100 -     1199 /    2090]
fbz qpoint [    1200 -     1299 /    2090]
fbz qpoint [    1300 -     1399 /    2090]
fbz qpoint [    1400 -     1499 /    2090]
fbz qpoint [    1500 -     1599 /    2090]
fbz qpoint [    1600 -     1699 /    2090]
fbz qpoint [    1700 -     1799 /    2090]
fbz qpoint [    1800 -     1899 /    2090]
fbz qpoint [    1900 -     1999 /    2090]
fbz qpoint [    2000 -     2090 /    2090]

Electron self-energy accumulator N=  1
Direct gap
spin independent
     Temperature (K)         KS gap (eV)         QP gap (eV)     KS-QP gap (meV)
            0.000000            0.037923            0.037923            0.037923
            0.149919          111.996932          111.996932          111.996932
          100.000000            0.037923            0.037923            0.037923
            0.240074          202.151921          202.151921          202.151921
          200.000000            0.037923            0.037923            0.037923
            0.394070          356.147233          356.147233          356.147233
          300.000000            0.037923            0.037923            0.037923
            0.557297          519.374314          519.374314          519.374314
          400.000000            0.037923            0.037923            0.037923
            0.723166          685.243218          685.243218          685.243218
          500.000000            0.037923            0.037923            0.037923
            0.890126          852.203921          852.203921          852.203921
spin component   1
     Temperature (K)         KS gap (eV)         QP gap (eV)     KS-QP gap (meV)
            0.000000            0.037923            0.037923            0.037923
            0.040309            2.386345            2.386345            2.386345
          100.000000            0.037923            0.037923            0.037923
            0.042271            4.347998            4.347998            4.347998
          200.000000            0.037923            0.037923            0.037923
            0.045336            7.413612            7.413612            7.413612
          300.000000            0.037923            0.037923            0.037923
            0.048530           10.607314           10.607314           10.607314
          400.000000            0.037923            0.037923            0.037923
            0.051729           13.806716           13.806716           13.806716
          500.000000            0.037923            0.037923            0.037923
            0.054928           17.005365           17.005365           17.005365
spin component   2
     Temperature (K)         KS gap (eV)         QP gap (eV)     KS-QP gap (meV)
            0.000000            0.037923            0.037923            0.037923
            0.032984           -4.938654           -4.938654           -4.938654
          100.000000            0.037923            0.037923            0.037923
            0.030038           -7.884191           -7.884191           -7.884191
          200.000000            0.037923            0.037923            0.037923
            0.023895          -14.027518          -14.027518          -14.027518
          300.000000            0.037923            0.037923            0.037923
            0.016961          -20.961315          -20.961315          -20.961315
          400.000000            0.037923            0.037923            0.037923
            0.009737          -28.185870          -28.185870          -28.185870
          500.000000            0.037923            0.037923            0.037923
            0.002372          -35.550780          -35.550780          -35.550780

Fundamental gap
spin independent
     Temperature (K)         KS gap (eV)         QP gap (eV)     KS-QP gap (meV)
            0.000000           -0.143290           -0.264614         -121.324030
          100.000000           -0.143290           -0.351647         -208.356622
          200.000000           -0.143290           -0.508450         -365.160217
          300.000000           -0.143290           -0.676934         -533.643854
          400.000000           -0.143290           -0.848687         -705.396695
          500.000000           -0.143290           -1.021770         -878.480091
spin component   1
     Temperature (K)         KS gap (eV)         QP gap (eV)     KS-QP gap (meV)
            0.000000           -0.143290           -0.264614         -121.324030
          100.000000           -0.143290           -0.351647         -208.356622
          200.000000           -0.143290           -0.508450         -365.160217
          300.000000           -0.143290           -0.676934         -533.643854
          400.000000           -0.143290           -0.848687         -705.396695
          500.000000           -0.143290           -1.021770         -878.480091
spin component   2
     Temperature (K)         KS gap (eV)         QP gap (eV)     KS-QP gap (meV)
            0.000000           -0.143290           -0.264614         -121.324030
          100.000000           -0.143290           -0.351647         -208.356622
          200.000000           -0.143290           -0.508450         -365.160217
          300.000000           -0.143290           -0.676934         -533.643854
          400.000000           -0.143290           -0.848687         -705.396695
          500.000000           -0.143290           -1.021770         -878.480091

Re: Confusing self-energy output formatting

Posted: Fri Jan 16, 2026 2:03 pm
by henrique_miranda

Hello and welcome to the VASP forum. Thank you for your report!
I have never seem such output before, something looks clearly broken.
Could you share the INCAR, KPOINTS, POSCAR, POTCAR and KPOINTS_ELPH files?

I would like to mention that unfortunately the current vasp release has a bug in the computation of the electron-phonon matrix elements for the ISPIN=2 case as reported in the known issues:
https://www.vasp.at/wiki/Known_issues#KnownIssue54
The fix will be available in the upcoming release.

Re: Confusing self-energy output formatting

Posted: Mon Jan 19, 2026 4:13 pm
by vchaudhary

Thank you for your response and for the warm welcome.

The requested files are attached.

INCAR

Code: Select all

EDIFF = 1e-08
ENCUT = 500
ISMEAR = 0
ISPIN = 2
NCORE = 4
#LCHARG = .FALSE.
LREAL = .FALSE.
LWAVE = .FALSE.
MAGMOM = 0.0 0.0 0.0 0.0 1.28 -1.28
PREC = accurate
SIGMA = 0.01

#run electron-phonon calculation
ELPH_RUN = .TRUE.
ELPH_DRIVER = EL
 
# use exact diagonalization and compute all the bands
ELPH_NBANDS = -2
KPOINTS_OPT_MODE = 2
 
# compute gap renormalization
ELPH_SELFEN_DELTA = 0.01
ELPH_SELFEN_FAN = .TRUE.
ELPH_SELFEN_DW = .TRUE.
ELPH_SELFEN_GAPS = .TRUE.

KPOINTS and KPOINTS_ELPH are same.

Code: Select all

# Generated by velph
0
Gamma
           11            10            19
  0.0000000000000000   0.0000000000000000   0.0000000000000000

POSCAR

Code: Select all

generated by phonopy
   1.0
     5.8108469374869793    0.0000000000000000    0.0000000000000000
     0.0000000000000000    6.5576494463340520    0.0000000000000000
     0.0000000000000000    0.0000000000000000    3.2524848131533179
Sb Fe
   4    2
Direct
  0.8058789361163120  0.3561373922654520  0.0000000000000000
  0.6941210638836880  0.8561373922654520  0.5000000000000000
  0.1941210638836880  0.6438626077345480  0.0000000000000000
  0.3058789361163120  0.1438626077345480  0.5000000000000000
  0.0000000000000000  0.0000000000000000  0.0000000000000000
  0.5000000000000000  0.5000000000000000  0.5000000000000000

POTCAR

Code: Select all

   TITEL  = PAW_PBE Sb 06Sep2000
   TITEL  = PAW_PBE Fe 06Sep2000

I was running calculations with ISPIN = 2. Thank you for pointing out that there is a known issue in spin-polarized calculations. I will wait for the upcoming release.

Re: Confusing self-energy output formatting

Posted: Wed Jan 21, 2026 1:24 pm
by henrique_miranda

Thank you for your detailed report and bringing this very important issue to our attention.
I could reproduce the problem and the fix will be included in the upcoming release.
The issue is how self%direct_gap is set and accessed in elph_accumulator_selfen_gaps_compute and elph_accumulator_selfen_gaps_write in elphon_accumulator.F.
In the case of ISPIN=2 we distinguish the spin independent and spin component 1 and 2 gaps so self%direct_gap has dimension 3 while in the spin unpolarized case it has dimension 1.

I am attaching a patch with the changes and should apply cleanly to the release of vasp.6.5.1.

Re: Confusing self-energy output formatting

Posted: Wed Jan 21, 2026 1:47 pm
by henrique_miranda

I added this issue to our list of known issues:
https://vasp.at/wiki/Known_issues#KnownIssue65

All times are UTC
Page 1 of 1

Powered by phpBB® Forum Software © phpBB Limited