Add EFG parser

[mp-cms]

Environment

• Operating system:
  AlmaLinux release 8.5 (Arctic Sphynx)
• aiida-core version/branch+commit:
  2.5.1
• aiida-vasp version/branch+commit:
  3.1.0

Desired Feature

Could we get a parser for the electric field gradient output in OUTCAR? The corresponding INCAR flag is LEFG = .TRUE.

I attach a parser that I wrote, which puts the relevant results in the dictionary result, along with an abriged OUTCAR file.

Please excuse that I didn't commit this change myself. I tried to, but I lack the experience with git and python programming to do so. I wanted to follow similar approaches from the aiida-vasp repository but I couldn't figure out how the parsing is actually done.

Thank you very much for your help and for creating and maintaining this highly useful package!

Parser

"""
Parse electric field gradients from OUTCAR
"""
with open('OUTCAR', 'r', encoding='utf-8') as outcar:
    outcar = outcar.readlines()

# Obtain the start and end lines for each data block
for nr, line in enumerate(outcar):
    if 'Electric field gradients (V/A^2)' in line:
        efg_start = nr + 4
    if 'Electric field gradients after diagonalization (V/A^2)' in line:
        efg_end = nr - 3
        efg_diag_start = nr + 5
    if 'Eigenvectors' in line:
        efg_diag_end = nr - 3
        efg_eigenvectors_start = nr + 3
    if 'NMR quadrupolar parameters' in line:
        efg_eigenvectors_end = nr - 4
        break

# Parse the EFG
efg = []
for line in outcar[efg_start:efg_end]:
    efg.append([float(val) for val in line.split()[1:]])

# Parse the diagonalized EFG
efg_diag = []
for line in outcar[efg_diag_start:efg_diag_end]:
    efg_diag.append([float(val) for val in line.split()[1:]])

# Parse the eigenvectors
efg_eigenvectors = []
eigenvectors_block = []
for line in outcar[efg_eigenvectors_start:efg_eigenvectors_end]:
    if 'ion' in line:
        if len(eigenvectors_block) != 0:
            efg_eigenvectors.append(eigenvectors_block)
        eigenvectors_block = []
    elif len(line.split()) == 0:
        pass
    else:
        eigenvectors_block.append([float(val) for val in line.split()[1:]])
efg_eigenvectors.append(eigenvectors_block)

# Put results to a dictionary
result = {'efg': efg,
          'efg_diag': efg_diag,
          'efg_eigenvectors': efg_eigenvectors}

OUTCAR

 vasp.6.3.2 27Jun22 (build Oct  3 2023 20:38:22) gamma-only                      
 executed on             LinuxGNU date 2024.03.29  08:00:46
 running on  128 total cores
 distrk:  each k-point on  128 cores,    1 groups
 distr:  one band on NCORE=   8 cores,   16 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   ALGO = ALL
   EDIFF = 1e-08
   ENCUT = 950.0
   GGA_COMPAT = .FALSE.
   ISMEAR = 0
   ISPIN = 1
   LASPH = .TRUE.
   LEFG = .TRUE.
   LREAL = .FALSE.
   NCORE = 8
   NELM = 256
   PREC = Accurate
   SIGMA = 0.05

.
.
.


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.13983      8.77114      1.48489        -0.000307     -0.000358      0.000133
     -0.63421      4.65974      1.20642        -0.000252      0.000399      0.000206
      6.95521      0.19526      1.55121         0.000312     -0.000109     -0.000176
      4.32273      4.62097      1.39332         0.000039      0.000182      0.000105
      1.58916      2.94268      6.18119        -0.000240     -0.000014      0.000248
     -1.08056      7.34756      6.35122         0.000168      0.000188     -0.000229
      6.48456      2.95681      6.22631         0.000442      0.000030     -0.000137
      4.07509      7.33344      6.37133         0.000099     -0.000153      0.000054
     -0.45830      4.47702      5.93806         0.000262     -0.000207      0.000147
     -3.30301      8.72102      6.34178         0.000072     -0.000062      0.000106
      4.29395      4.30057      6.29334         0.000065      0.000087      0.000213
      1.89663      8.78548      6.48860        -0.000152      0.000294      0.000037
     -0.73082      1.72136      6.21931        -0.000205      0.000509      0.000939
     -3.41406      6.15146      6.42043        -0.000170     -0.000078      0.000121
      4.29596      1.64909      6.31462        -0.000363     -0.000123      0.000063
      1.73761      6.21071      6.24714        -0.000452     -0.000214      0.000032
      3.29046      2.88204      3.36970         0.000272     -0.000165     -0.000187
      0.76060      7.09868      3.51704         0.000017      0.000067     -0.000284
      8.20913      2.69393      3.85036        -0.000140      0.000080     -0.000062
      5.92146      7.16762      3.47317         0.000268      0.000262     -0.000059
      4.05313      1.55183      1.40330         0.000292     -0.000356      0.000223
      1.57559      6.01615      1.36447         0.000066     -0.000044     -0.000058
      9.25798      1.08988      2.20484         0.000162      0.000185     -0.000243
      6.60913      5.85788      1.40040        -0.000254      0.000107      0.000018
      1.63540      2.36423      1.19792        -0.000334      0.000075      0.000022
     -0.73243      7.21471      1.42606         0.000040      0.000004      0.000187
      6.89122      2.75966      1.63518         0.000243     -0.000198      0.000633
      4.40906      7.27702      1.35006         0.000078     -0.000023      0.000106
      3.43325      0.14758      3.50479        -0.000085      0.000009     -0.000282
      0.83245      4.56536      3.35292        -0.000087      0.000254     -0.000122
      7.92979      0.05293      3.90887         0.000345     -0.000122     -0.000281
      5.74275      4.58706      3.52253         0.000246     -0.000297      0.000024
     -1.60691      3.36930      7.78525         0.000027     -0.000150     -0.000591
     -4.09244      7.55669      8.52438         0.000062      0.000096     -0.000186
      3.53944      2.91124      8.37411         0.000236      0.000036     -0.000136
      1.05496      7.33410      8.41821         0.000168      0.000119     -0.000038
      1.23823      1.36561      3.62594        -0.000035     -0.000073      0.000295
     -1.49834      5.84396      3.41296         0.000153      0.000349     -0.000170
      5.89901      1.55540      3.56980         0.000577      0.000351     -0.000419
      3.60403      6.05732      3.43837        -0.000405     -0.000113     -0.000022
      0.72566      4.36117      8.22025         0.000265      0.000198     -0.000056
     -1.83937      8.77559      8.42199        -0.000321     -0.000287     -0.000438
      5.75864      4.30964      8.37188        -0.000044      0.000267     -0.000158
      3.37643      8.57182      8.53684         0.000116     -0.000227     -0.000316
      0.79120      1.82045      8.24527        -0.000083      0.000189      0.000165
     -1.81806      6.15960      8.44470        -0.000110      0.000194      0.000109
      5.90731      1.75100      8.39407         0.000139     -0.000187     -0.000104
      3.28242      5.99953      8.37593        -0.000170      0.000065     -0.000055
      8.79748      2.08372      0.01493        -0.000270     -0.000305     -0.000152
      7.69220      4.24973      0.01155         0.000394      0.000286      0.000121
      5.14110      0.06080      0.06258        -0.000055      0.000195     -0.000158
      2.43584      4.35797      0.05339        -0.000013     -0.000068     -0.000124
     10.10862      0.01967      4.84465         0.000311      0.000149     -0.000259
     -2.56612      4.52651      4.93721        -0.000167     -0.000145      0.000276
      0.11173      8.74711      4.96838        -0.000102     -0.000281      0.000454
      2.49987      4.52691      4.80726        -0.000200     -0.000078     -0.000131
      2.61526      1.44390      2.52814         0.000562      0.000265      0.000085
      0.03236      5.82432      2.38181        -0.000064     -0.000503      0.000024
      7.52205      1.47058      2.77434        -0.000236     -0.000037      0.000189
      5.12044      5.89324      2.42633         0.000101     -0.000136     -0.000194
      0.02686      3.14419      7.05752        -0.000150     -0.000385     -0.000285
     -2.57437      7.43517      7.41299        -0.000173      0.000009      0.000368
      5.03901      2.98458      7.33213        -0.000619     -0.000350     -0.000083
      2.56336      7.34822      7.38775         0.000108     -0.000062      0.000033
     -2.42555      7.25000      2.48094        -0.000313      0.000104      0.000024
      5.08148      2.99413      2.48785        -0.000114     -0.000201      0.000183
      2.42723      7.36726      2.56708         0.000356     -0.000026      0.000155
      2.57898      1.53350      7.17953        -0.000015      0.000179      0.000081
     -0.02506      5.98837      7.34611        -0.000119      0.000096     -0.000051
      7.60752      1.69685      7.17495        -0.000016     -0.000006      0.000040
      5.02317      5.84385      7.35584        -0.000072      0.000012     -0.000063
      0.02526      0.45280      0.22087        -0.000156      0.000253      0.000089
 -----------------------------------------------------------------------------------
    total drift:                               -0.000855      0.001117      0.011096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.58851593 eV

  energy  without entropy=     -459.58851593  energy(sigma->0) =     -459.58851593



--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.4715: real time      0.4776

 Electric field gradients (V/A^2)
---------------------------------------------------------------------
 ion       V_xx      V_yy      V_zz      V_xy      V_xz      V_yz
---------------------------------------------------------------------
   1      -1.466     6.100    -4.634    10.111    37.427    26.214
   2      -2.332    -7.205     9.537    26.569    31.700    49.733
   3     -18.696     9.269     9.427    15.731    34.231    40.082
   4      -9.778    18.000    -8.222    26.465    45.182    35.362
   5      37.627   -22.707   -14.921   -10.233   -45.676   -13.617
   6      31.743   -28.085    -3.658    -3.342   -48.244   -12.343
   7      23.210   -20.609    -2.601    -3.953   -54.272   -18.403
   8      27.583   -24.651    -2.932    -2.571   -51.060   -17.436
   9     -15.098    23.439    -8.340   -20.546    35.613   -30.540
  10     -12.530    14.608    -2.077   -21.233    43.186   -35.474
  11     -16.475    19.548    -3.073   -22.009    42.558   -35.561
  12     -14.156    32.254   -18.098   -20.675    40.818   -32.706
  13     -12.959    31.187   -18.228    33.128     3.988    43.662
  14      -7.272    10.589    -3.317    28.257     7.005    54.163
  15     -11.349    19.432    -8.083    20.866    10.060    53.763
  16      -9.353     5.105     4.248    19.133    15.075    50.091
  17     -18.369    29.163   -10.793    24.807    10.531    49.562
  18     -13.320     8.068     5.252    21.042     7.981    52.620
  19     -30.521    29.132     1.389    18.409    21.250    54.436
  20      -6.831     9.771    -2.941    19.232    14.105    51.531
  21      25.694   -23.657    -2.037     7.246   -54.387    13.816
  22      25.707   -18.646    -7.061     6.956   -45.612    18.236
  23      45.733   -40.660    -5.072   -31.118   -40.392    21.984
  24      32.235   -26.623    -5.612    -2.579   -51.456    20.858
  25     -11.843     2.473     9.370    14.484    51.536   -31.781
  26      -8.906    18.588    -9.683   -23.439     4.151   -54.881
  27      -8.128    12.312    -4.184   -26.894    16.225   -59.302
  28     -21.851    31.422    -9.571   -14.622     8.033   -58.654
  29     -19.732    23.510    -3.778   -24.319    46.435   -35.397
  30      -1.558     2.650    -1.092   -34.638    38.745   -39.529
  31     -11.952    19.033    -7.081   -17.867    28.488   -31.874
  32     -16.512    14.788     1.724   -16.906    40.232   -35.642
  33      53.303   -28.259   -25.043   -11.687   -38.520    25.200
  34      18.030   -15.509    -2.522   -13.804   -54.667    31.280
  35      30.879   -29.211    -1.668     2.390   -50.563    17.768
  36      34.195   -27.081    -7.114     3.231   -46.773    21.597
  37      17.704   -31.310    13.606    18.363   -65.200    -9.626
  38      29.817   -27.067    -2.749    -4.325   -52.363   -15.104
  39      34.117   -21.049   -13.068    -8.805   -41.244   -17.268
  40      29.836   -25.174    -4.662    -7.790   -50.517   -13.904
  41     -19.233    12.130     7.104    17.670    44.175    35.584
  42      -9.519    14.358    -4.839    20.634    38.078    35.723
  43     -14.239    18.033    -3.795    21.118    41.980    33.588
  44      -1.620    -6.723     8.343    38.099    45.879    34.978
  45     -12.694     6.687     6.007   -19.305     7.766   -55.776
  46      -7.480    16.935    -9.455   -28.734     9.047   -53.017
  47      -4.388     6.590    -2.202   -23.743    13.654   -51.993
  48     -11.834    18.418    -6.584   -23.525     6.346   -55.526
  49      11.022    27.076   -38.098   -24.957     6.113     5.337
  50       1.731     8.347   -10.078     3.787    -6.621     0.533
  51      10.362    -1.221    -9.141     3.127     6.282     0.780
  52       6.428    -1.030    -5.398     4.940    -1.512   -12.025
  53      -3.041     2.733     0.309    -7.082    14.690    -0.113
  54       0.405    -1.936     1.531    -3.229     8.386    -5.491
  55      11.314     1.673   -12.987    -3.189     0.747     4.058
  56       4.822     9.270   -14.092    -2.166   -11.520     2.981
  57      -5.577     6.526    -0.949    -1.221    10.724     3.225
  58       2.881    -2.317    -0.564     2.380    -7.309    -0.363
  59       1.535    -4.172     2.636     0.110    -5.880    -6.203
  60      -3.177     2.217     0.960    -2.655     3.939    -4.096
  61      -8.800     0.914     7.886    -0.866     4.878    -7.156
  62       4.231    -5.698     1.467     2.462    -6.889     1.767
  63      -1.302     0.497     0.805    -0.507     1.642    -1.076
  64      -2.332     0.480     1.852     2.664     0.992     3.246
  65      -0.153    -0.090     0.242     0.204     0.023     0.380
  66      -0.323     0.039     0.284     0.067     0.095    -0.003
  67       0.318    -0.225    -0.093     0.343    -0.311    -0.054
  68      -0.202    -0.045     0.247    -0.041    -0.124    -0.096
  69       0.094    -0.010    -0.083     0.414    -0.177     0.142
  70      -0.028    -0.753     0.781    -0.424     0.141    -0.337
  71      -0.270     0.046     0.224     0.235     0.256     0.583
  72     114.133   -62.808   -51.325   272.361   -64.959    98.166
---------------------------------------------------------------------


 Electric field gradients after diagonalization (V/A^2)
 (convention: |V_zz| > |V_xx| > |V_yy|)
----------------------------------------------------------------------
 ion       V_xx      V_yy      V_zz     asymmetry (V_yy - V_xx)/ V_zz 
----------------------------------------------------------------------
   1     -43.918    -5.863    49.780       0.764
   2     -49.267   -24.741    74.009       0.331
   3     -44.430   -20.298    64.728       0.373
   4     -54.864   -17.047    71.911       0.526
   5     -51.340   -12.756    64.096       0.602
   6     -45.663   -19.970    65.634       0.391
   7     -54.137   -12.765    66.902       0.618
   8     -50.503   -15.899    66.402       0.521
   9     -48.032   -12.264    60.296       0.593
  10     -52.023   -15.604    67.627       0.539
  11     -53.617   -14.853    68.469       0.566
  12     -58.199    -8.410    66.609       0.747
  13     -49.917   -18.486    68.403       0.460
  14     -55.243   -12.133    67.376       0.640
  15     -50.501   -17.178    67.678       0.492
  16     -45.667   -17.218    62.885       0.452
  17     -45.535   -24.980    70.515       0.292
  18     -48.546   -16.259    64.805       0.498
  19     -44.800   -33.631    78.431       0.142
  20     -48.635   -14.741    63.376       0.535
  21     -52.493   -15.547    68.040       0.543
  22     -50.465    -7.639    58.104       0.737
  23     -53.173   -26.779    79.952       0.330
  24     -51.866   -18.356    70.222       0.477
  25      56.667    11.471   -68.138       0.663
  26     -55.115   -11.935    67.050       0.644
  27     -56.535   -18.889    75.424       0.499
  28     -51.341   -24.529    75.869       0.353
  29     -59.151   -13.489    72.640       0.629
  30     -41.285   -34.043    75.328       0.096
  31     -39.983   -15.014    54.997       0.454
  32     -50.360   -13.806    64.165       0.570
  33     -55.646   -17.636    73.282       0.519
  34     -55.197   -18.861    74.058       0.491
  35     -50.523   -17.962    68.486       0.475
  36     -53.141   -12.459    65.599       0.620
  37     -51.569   -32.745    84.315       0.223
  38     -50.613   -18.076    68.689       0.474
  39     -49.955    -8.099    58.054       0.721
  40     -50.652   -15.349    66.002       0.535
  41     -53.191   -14.535    67.725       0.571
  42     -47.489   -16.512    64.001       0.484
  43     -52.107   -13.585    65.692       0.586
  44     -45.173   -34.930    80.103       0.128
  45     -51.286   -15.493    66.780       0.536
  46     -53.746   -15.174    68.920       0.560
  47     -50.895   -13.853    64.748       0.572
  48     -53.534   -15.526    69.060       0.550
  49     -40.089    -5.183    45.271       0.771
  50      10.371     2.870   -13.242       0.566
  51     -10.991    -1.951    12.943       0.698
  52      12.704     2.922   -15.626       0.626
  53      15.375     2.166   -17.541       0.753
  54      -7.948    -4.189    12.138       0.310
  55      12.283     1.846   -14.128       0.739
  56      13.081     6.568   -19.649       0.331
  57       9.095     5.560   -14.655       0.241
  58      -6.698    -2.357     9.055       0.479
  59      -8.819    -0.891     9.710       0.816
  60      -5.562    -2.129     7.691       0.446
  61     -10.247    -3.076    13.323       0.538
  62      -7.984    -1.933     9.916       0.610
  63      -2.201    -0.231     2.431       0.810
  64      -4.101    -1.198     5.299       0.548
  65      -0.434    -0.084     0.518       0.675
  66       0.298     0.051    -0.349       0.709
  67      -0.424    -0.192     0.616       0.376
  68      -0.255    -0.045     0.300       0.702
  69       0.462     0.035    -0.497       0.859
  70       0.912     0.073    -0.984       0.852
  71      -0.456    -0.378     0.834       0.093
  72     312.111     1.360  -313.471       0.991
----------------------------------------------------------------------


 Eigenvectors
----------------------------------------------------------------------

 ion   1
 xx      -0.599    -0.274     0.753
 yy       0.564    -0.812     0.153
 zz       0.569     0.516     0.640


 ion   2
 xx      -0.006    -0.762     0.648
 yy      -0.879     0.313     0.359
 zz      -0.476    -0.567    -0.672


 ion   3
 xx      -0.699    -0.285     0.656
 yy       0.596    -0.740     0.312
 zz       0.397     0.609     0.687


 ion   4
 xx      -0.669    -0.113     0.734
 yy       0.529    -0.767     0.364
 zz       0.522     0.632     0.573


 ion   5
 xx       0.439     0.509     0.741
 yy       0.235    -0.860     0.452
 zz      -0.867     0.024     0.497


 ion   6
 xx       0.453     0.568     0.687
 yy      -0.360     0.821    -0.443
 zz      -0.816    -0.047     0.576


 ion   7
 xx       0.527     0.456     0.717
 yy      -0.356     0.885    -0.301
 zz      -0.772    -0.097     0.628


 ion   8
 xx       0.478     0.523     0.705
 yy      -0.383     0.847    -0.369
 zz      -0.790    -0.094     0.606


 ion   9
 xx      -0.701     0.100     0.706
 yy      -0.553    -0.702    -0.449
 zz       0.451    -0.705     0.548


 ion  10
 xx      -0.689     0.157     0.707
 yy      -0.529    -0.776    -0.344
 zz       0.495    -0.611     0.618


 ion  11
 xx      -0.717     0.118     0.687
 yy      -0.516    -0.753    -0.409
 zz       0.469    -0.648     0.601


 ion  12
 xx      -0.642     0.127     0.757
 yy       0.626     0.657     0.421
 zz       0.443    -0.743     0.501


 ion  13
 xx       0.422    -0.557     0.715
 yy      -0.833     0.073     0.549
 zz      -0.358    -0.827    -0.433


 ion  14
 xx       0.303    -0.680     0.668
 yy      -0.893     0.043     0.448
 zz      -0.333    -0.732    -0.594


 ion  15
 xx       0.139    -0.629     0.765
 yy      -0.951     0.131     0.280
 zz      -0.276    -0.766    -0.580


 ion  16
 xx       0.090    -0.716     0.692
 yy      -0.944     0.160     0.289
 zz      -0.318    -0.679    -0.662


 ion  17
 xx       0.241    -0.591     0.770
 yy      -0.927     0.093     0.362
 zz      -0.286    -0.801    -0.525


 ion  18
 xx       0.275    -0.707     0.651
 yy      -0.926    -0.013     0.377
 zz      -0.258    -0.707    -0.659


 ion  19
 xx      -0.573    -0.389     0.722
 yy       0.782    -0.523     0.339
 zz       0.246     0.758     0.604


 ion  20
 xx       0.060    -0.671     0.739
 yy      -0.945     0.200     0.258
 zz      -0.321    -0.714    -0.623


 ion  21
 xx       0.533    -0.471     0.703
 yy       0.312     0.882     0.354
 zz      -0.787     0.031     0.617


 ion  22
 xx       0.475    -0.513     0.715
 yy       0.347     0.856     0.384
 zz      -0.809     0.066     0.584


 ion  23
 xx      -0.184    -0.943     0.277
 yy       0.528     0.143     0.837
 zz       0.829    -0.300    -0.472


 ion  24
 xx       0.423    -0.551     0.719
 yy       0.427     0.821     0.378
 zz      -0.799     0.147     0.583


 ion  25
 xx       0.525    -0.322     0.788
 yy      -0.525    -0.851     0.002
 zz       0.670    -0.415    -0.616


 ion  26
 xx       0.253     0.628     0.736
 yy       0.929     0.055    -0.366
 zz      -0.271     0.776    -0.570


 ion  27
 xx       0.133     0.676     0.725
 yy       0.928     0.172    -0.330
 zz      -0.348     0.716    -0.605


 ion  28
 xx       0.070     0.585     0.808
 yy       0.983     0.095    -0.154
 zz      -0.167     0.805    -0.569


 ion  29
 xx      -0.743     0.066     0.666
 yy      -0.477    -0.751    -0.457
 zz       0.469    -0.657     0.590


 ion  30
 xx      -0.491     0.336     0.804
 yy      -0.668    -0.737    -0.099
 zz       0.559    -0.586     0.587


 ion  31
 xx      -0.625     0.216     0.750
 yy      -0.653    -0.671    -0.351
 zz       0.428    -0.709     0.560


 ion  32
 xx      -0.712     0.186     0.677
 yy      -0.538    -0.763    -0.357
 zz       0.451    -0.619     0.644


 ion  33
 xx      -0.204     0.614    -0.762
 yy       0.401     0.763     0.508
 zz      -0.893     0.203     0.402


 ion  34
 xx       0.487    -0.430     0.760
 yy       0.523     0.841     0.141
 zz      -0.700     0.329     0.634


 ion  35
 xx       0.433    -0.605     0.668
 yy       0.421     0.791     0.444
 zz      -0.797     0.089     0.597


 ion  36
 xx       0.390    -0.616     0.685
 yy       0.414     0.781     0.467
 zz      -0.823     0.102     0.559


 ion  37
 xx       0.693    -0.321     0.646
 yy      -0.109    -0.932    -0.347
 zz       0.713     0.170    -0.680


 ion  38
 xx       0.481     0.534     0.695
 yy      -0.360     0.843    -0.399
 zz      -0.799    -0.058     0.598


 ion  39
 xx       0.412     0.557     0.721
 yy       0.291    -0.831     0.475
 zz      -0.864    -0.014     0.504


 ion  40
 xx       0.487     0.528     0.695
 yy      -0.322     0.849    -0.419
 zz      -0.812    -0.020     0.584


 ion  41
 xx      -0.756    -0.143     0.639
 yy       0.466    -0.804     0.371
 zz       0.460     0.578     0.674


 ion  42
 xx      -0.628    -0.221     0.746
 yy       0.606    -0.741     0.290
 zz       0.488     0.634     0.599


 ion  43
 xx      -0.706    -0.122     0.698
 yy       0.518    -0.761     0.391
 zz       0.484     0.637     0.600


 ion  44
 xx      -0.806     0.420     0.417
 yy      -0.050    -0.750     0.659
 zz      -0.589    -0.511    -0.626


 ion  45
 xx       0.223     0.713     0.664
 yy       0.946     0.006    -0.325
 zz      -0.236     0.701    -0.673


 ion  46
 xx       0.260     0.645     0.719
 yy       0.900     0.108    -0.422
 zz      -0.350     0.757    -0.552


 ion  47
 xx       0.150     0.697     0.702
 yy       0.920     0.162    -0.357
 zz      -0.362     0.699    -0.617


 ion  48
 xx       0.252     0.642     0.725
 yy       0.930     0.047    -0.365
 zz      -0.269     0.766    -0.585


 ion  49
 xx      -0.188    -0.147     0.971
 yy       0.787     0.569     0.238
 zz      -0.588     0.809     0.009


 ion  50
 xx       0.482     0.866    -0.133
 yy      -0.768     0.491     0.413
 zz       0.423    -0.096     0.901


 ion  51
 xx       0.284    -0.014    -0.959
 yy       0.209    -0.975     0.076
 zz       0.936     0.222     0.274


 ion  52
 xx      -0.613    -0.634     0.472
 yy       0.785    -0.416     0.459
 zz      -0.094     0.652     0.752


 ion  53
 xx       0.662    -0.377     0.648
 yy       0.064     0.890     0.452
 zz      -0.747    -0.258     0.613


 ion  54
 xx      -0.596     0.343     0.726
 yy      -0.530    -0.847    -0.036
 zz       0.603    -0.406     0.687


 ion  55
 xx       0.955    -0.295    -0.019
 yy       0.289     0.920     0.266
 zz      -0.061    -0.260     0.964


 ion  56
 xx      -0.666     0.656     0.354
 yy       0.616     0.752    -0.235
 zz       0.421    -0.062     0.905


 ion  57
 xx       0.428     0.621     0.657
 yy      -0.483     0.771    -0.414
 zz      -0.764    -0.140     0.630


 ion  58
 xx       0.625    -0.279     0.729
 yy      -0.035    -0.943    -0.332
 zz       0.780     0.182    -0.599


 ion  59
 xx       0.317     0.756     0.572
 yy       0.772    -0.556     0.308
 zz      -0.551    -0.344     0.760


 ion  60
 xx       0.864     0.030    -0.503
 yy       0.316     0.746     0.587
 zz       0.393    -0.665     0.635


 ion  61
 xx       0.946    -0.120    -0.302
 yy       0.252     0.858     0.448
 zz       0.205    -0.500     0.842


 ion  62
 xx      -0.413     0.792    -0.449
 yy      -0.471    -0.608    -0.639
 zz      -0.779    -0.052     0.624


 ion  63
 xx      -0.873     0.030     0.487
 yy       0.278     0.852     0.444
 zz       0.402    -0.523     0.752


 ion  64
 xx      -0.783     0.591    -0.192
 yy       0.536     0.485    -0.691
 zz       0.315     0.644     0.697


 ion  65
 xx       0.515    -0.755     0.407
 yy       0.833     0.330    -0.444
 zz       0.201     0.567     0.799


 ion  66
 xx      -0.153    -0.028    -0.988
 yy       0.164     0.985    -0.053
 zz      -0.975     0.170     0.146


 ion  67
 xx      -0.510     0.785    -0.352
 yy       0.182     0.498     0.847
 zz      -0.840    -0.368     0.397


 ion  68
 xx       0.908     0.308     0.284
 yy       0.359    -0.921    -0.151
 zz      -0.215    -0.239     0.947


 ion  69
 xx      -0.762    -0.643     0.080
 yy      -0.255     0.411     0.875
 zz       0.596    -0.646     0.477


 ion  70
 xx       0.255    -0.254     0.933
 yy      -0.888     0.321     0.330
 zz       0.384     0.912     0.143


 ion  71
 xx       0.135    -0.777     0.615
 yy      -0.944     0.087     0.318
 zz       0.300     0.623     0.722


 ion  72
 xx      -0.807    -0.590    -0.015
 yy      -0.253     0.322     0.912
 zz       0.534    -0.740     0.409


----------------------------------------------------------------------

           NMR quadrupolar parameters
 
 Cq : quadrupolar parameter    Cq=e*Q*V_zz/h
 eta: asymmetry parameters     (V_yy - V_xx)/ V_zz
 Q  : nuclear electric quadrupole moment in mb (millibarn)
----------------------------------------------------------------------
 ion       Cq(MHz)       eta       Q (mb) 
----------------------------------------------------------------------
   1       0.120       0.764       1.000
   2       0.179       0.331       1.000
   3       0.157       0.373       1.000
   4       0.174       0.526       1.000
   5       0.155       0.602       1.000
   6       0.159       0.391       1.000
   7       0.162       0.618       1.000
   8       0.161       0.521       1.000
   9       0.146       0.593       1.000
  10       0.164       0.539       1.000
  11       0.166       0.566       1.000
  12       0.161       0.747       1.000
  13       0.165       0.460       1.000
  14       0.163       0.640       1.000
  15       0.164       0.492       1.000
  16       0.152       0.452       1.000
  17       0.171       0.292       1.000
  18       0.157       0.498       1.000
  19       0.190       0.142       1.000
  20       0.153       0.535       1.000
  21       0.165       0.543       1.000
  22       0.140       0.737       1.000
  23       0.193       0.330       1.000
  24       0.170       0.477       1.000
  25      -0.165       0.663       1.000
  26       0.162       0.644       1.000
  27       0.182       0.499       1.000
  28       0.183       0.353       1.000
  29       0.176       0.629       1.000
  30       0.182       0.096       1.000
  31       0.133       0.454       1.000
  32       0.155       0.570       1.000
  33       0.177       0.519       1.000
  34       0.179       0.491       1.000
  35       0.166       0.475       1.000
  36       0.159       0.620       1.000
  37       0.204       0.223       1.000
  38       0.166       0.474       1.000
  39       0.140       0.721       1.000
  40       0.160       0.535       1.000
  41       0.164       0.571       1.000
  42       0.155       0.484       1.000
  43       0.159       0.586       1.000
  44       0.194       0.128       1.000
  45       0.161       0.536       1.000
  46       0.167       0.560       1.000
  47       0.157       0.572       1.000
  48       0.167       0.550       1.000
  49       0.109       0.771       1.000
  50      -0.032       0.566       1.000
  51       0.031       0.698       1.000
  52      -0.038       0.626       1.000
  53      -0.042       0.753       1.000
  54       0.029       0.310       1.000
  55      -0.034       0.739       1.000
  56      -0.048       0.331       1.000
  57      -0.035       0.241       1.000
  58       0.022       0.479       1.000
  59       0.023       0.816       1.000
  60       0.019       0.446       1.000
  61       0.032       0.538       1.000
  62       0.024       0.610       1.000
  63       0.006       0.810       1.000
  64       0.013       0.548       1.000
  65       0.001       0.675       1.000
  66      -0.001       0.709       1.000
  67       0.001       0.376       1.000
  68       0.001       0.702       1.000
  69      -0.001       0.859       1.000
  70      -0.002       0.852       1.000
  71       0.002       0.093       1.000
  72      -0.758       0.991       1.000
----------------------------------------------------------------------



--------------------------------------------------------------------------------------------------------


 writing wavefunctions
     LOOP+:  cpu time     90.8241: real time     92.5243
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    61007. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       8871. kBytes
   fftplans  :       5895. kBytes
   grid      :      12780. kBytes
   one-center:        221. kBytes
   wavefun   :       3240. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      109.322
                            User time (sec):      103.601
                          System time (sec):        5.721
                         Elapsed time (sec):      113.662
  
                   Maximum memory used (kb):      376516.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        57064
                          Major page faults:            1
                 Voluntary context switches:         8510

[JPchico]

Hi @mp-cms sorry for the late reply

The parsing is actually done by another package called parsevasp this is called by aiida-vasp and then the results are passed to the results nodes. That is why it can be sometimes difficult to see where and how the parsing happens.

For what I understand there are two arrays of size Natoms*4 (diagonalized and bare) plus 3x3 matrices per atom.
By just quickly looking at the parsing it looks okay, just probably one would try to have everything inside the first loop (just for efficiency) and then store this as an ArrayData.

The one would need to pass to the settings that one wants to actually parse this quantity so that it is appended to the outputs.

I've not worked with this quantity before, but I can try to see about adding it to the parsevasp.