Qeustion about KSS generation

[Sheleon]

Dear users
Recently, i am performing the GW calulations for GaSe, i used Abinit to generate the KSS database. The first question is , during the calculations, i found the two datasets of Abinit (the first is groud-state calculation and the second is KSS generation) have the different k points (the parameter nkpt) with the same input of automatic k-points generater. is this situiation reasonable? i am wondering the reason for this results owing to the parameter symmorphi i used. If i am right, can anybody tell me more details why used this parameters. (

Code: Select all

the interpretition from Abinit tutorial is :With symmorphi=1, symmetry operations with a non-symmorphic vector are allowed. With symmorphi=0, they are not allowed. In the latter case, if the symmetry operations are specified in the input file, the code will stop and print an error message if a non-symmorphic vector is encountered. By contrast, if the symmetry operations are to be determined automatically (if nsym=0), then the set of symmetries will not include the non-symmorphic operations.
Note : this feature exist because in a previous status of the GW calculations, non-symmorphic symmetry operations could not be exploited. Thus, the k points were restricted to the IBZ. In order to prepare GW calculations, and to perform GW calculations, symmorphi=0 was to be used, together with nsym=0.) Since this dosnt have much senese to me, can you give me some more specific reference that explain why use this parameter.

The second question is what is the use of parameter nbandkss. I found that there is no different with changing this parameter. when i used yambo to initialized the database, whatever this parameter is, the code will recognize the number of nband equal to the number of nband i used in abinit not the number of nbandkss.

Cheers!


Sheleon

[Sheleon]

Dear all,
One more question, in the output file of abinit i found the number of symmtries (parameter 'nsym')for the two dataset is different as well. And more strange is in the Si case, the nsym for the first dataset is 48 and 24 for second dataset, and then i run the yambo command to initialize, when i check the r_setup, i found yambo find all the sysmmetris like the first dataset (48). However, when i do the GaSe case, the nsym for first dataset is 24 and 12 for second dataset, then i run yambo to initialize and i found yambo find 12 sysmmertris like the second dataset. i am really confused with this results.
And replies will be very appreciate.

Cheers!


Sheleon

[claudio]

Dear Sheleon

let me try to give some answers to your questions:

>I found the two datasets of Abinit (the first is groud-state calculation and the second is KSS generation) have the different k points (the parameter nkpt)
> with the same input of automatic k-points generater. is this situiation reasonable?

yes this is reasonable because in the second dataset you set symmorphi=0 so you are reducing the number of symmetries and this mean that you will have more k-point
in the Irriducible Brillouen Zone.

>The second question is what is the use of parameter nbandkss. I found that there is no different with changing this parameter. when i used yambo
> to initialized the database, whatever this parameter is, the code will recognize the number of nband equal to the number of nband i used in abinit
> not the number of nbandkss.

the parameter nbandkss is telling you how many bands you want to save in the KSS file. This number should be less or equal to the number of bands you calculated nband otherwise abinit saves automatically nband in the kss

>One more question, in the output file of abinit i found the number of symmtries (parameter 'nsym')for the two dataset is different as well. And more strange
> is in the Si case, the nsym for the first dataset is 48 and 24 for second dataset, and then i run the yambo command to initialize, when i check the r_setup,
> I found yambo find all the sysmmetris like the first dataset (48). However, when i do the GaSe case, the nsym for first dataset is 24 and 12 for second
> dataset, then i run yambo to initialize and I found yambo find 12 sysmmertris like the second dataset. i am really confused with this results.

in principle Yambo should find the same number of symmetries that you find in the second dataset of abinit. Please put your input for silicon on the forum and we will have a look to it, while the GaSe case is correct.

cheers
Claudio

[Sheleon]

Dear Claudio
Thank you for your kind reply, it help me a lot.
For the last question, i post my input and output files of Si
This is the input file

Code: Select all

# Crystalline Si
# Generation of the KSS file

# Number of datasets: 2-step calculation
ndtset 2

# Definition of the unit cell: fcc
#acell 3*7.6079786             # Lattice constants (in atomic units)
acell 3*10.813             # Lattice constants (in atomic units)

rprim 0.0 0.5 0.5             # FCC primitive vectors
      0.5 0.0 0.5             # (to be scaled by acell)
      0.5 0.5 0.0
      
# Definition of the system
ntypat 1                      # Number of species
znucl  14                    # Z number of each species
natom  2                      # Number of atoms
typat  1 1                    # Type of each atom (index in znucl)
xred   0.00    0.00    0.00   # Reduced coordinates of atom 1
       0.25    0.25    0.25   # Reduced coordinates of atom 2

# Definition of the plane-wave basis set
ecut 15.0                     # Kinetic energy cut-off, in Hartree

# Definition of the SCF procedure
nstep 3000                    # Maximum number of SCF cycles

# Step 1: determine the ground state
iscf1    3                    # Algorithm: Anderson mixing of the potential
nband1  10                    # Number of bands
tolwfr1  1.0d-16              # Tolerance on wavefunctions to stop SCF cycles
kptopt1  1                    # Automatic generation of k-points
ngkpt1   6 6 6                # Number of grid points for k-point generation
nshiftk1 4
shiftk1  0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5
prtden1  1                    # Store electronic density in a file

# Step 2: obtain the Kohn-Sham band structure
enunit2    1
getden2    1                  # Read electronic density from step 1
iscf2     -2                  # Non self-consistent calculation
tolwfr2    1.0d-16            # Tolerance on wavefunctions
nband2    50                  # Number of bands for the system
nbandkss2 50                  # Number of bands to output to the KSS file
kssform2   3                  # Format of the KSS file
kptopt2    1                  # Automatic generation of k-points
ngkpt2     6 6 6              # Number of grid points for k-point generation
nshiftk2 4
shiftk2  0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5
symmorphi2 0                  # Disallow non-symmorphic operations (required)
istwfk2    28*1               # Wavefunction storage mode for each k-point

and last is the r_setup file which is generated by yambo using Si_o_DS2_KSS file.

Code: Select all

                                                                
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     `88.   .8" .88.    `88.       .88 `88"   `Y8b  dP"  `Yb    
      `88. .8" .8"88.    888b     d"88  88     888 88      88   
       `88.8" .8" `88.   8 Y88. .P  88  88oooo888" 88      88   
        `88" .88ooo888.  8  `888"   88  88    `88b 88      88   
         88 .8"     `88. 8    Y     88  88    .88P `8b    d8"   
        o88o88o      888o8          88 o88bood8P"   `Ybod8P"    
                                                                
                 GPL Version 3.2.5 Revision 1015                
                    http://www.yambo-code.org                   
 
 YAMBO@localhost.localdomain x 001 CPUs * 07/27/2012  10:32

 [01] Files & I/O Directories
 ============================

 CORE databases in .
 Additional I/O in .
 Communications in .
 Input file     is (none)
 Report file    is ./r_setup
  
 [RD./SAVE//ns.db1]------------------------------------------
  Bands                           :  50
  K-points                        : 28
  G-vectors             [RL space]: 1243
  Components       [wavefunctions]: 1243
 [b] Symmetries       [spatial+T-rev]:  48[/b]
  Spinor components               : 1
  Spin polarizations              : 1
  Temperature                 [ev]: 0.000000
  Electrons                       : 8.000000
  WF G-vectors                    : 1243
  Max atoms/species               : 2
  No. of atom species             : 1
 - S/N 008450 ---------------------------- v.03.02.05 r.*** -

 [02] CORE Variables Setup
 =========================


  [02.01] Unit cells
  ==================

  Unit cell is FCC

  ... containing 2Si atoms

  ... with scaling factors [a.u.]: 10.81300  10.81300  10.81300

  Direct Lattice(DL) unit cell [iru]
  A1 = 0.000000  0.500000  0.500000
  A2 = 0.500000  0.000000  0.500000
  A3 = 0.500000  0.500000  0.000000

  DL volume [au]: 316.0666

  Reciprocal Lattice(RL) unit cell [iku]
  B1 =-1.000000  1.000000  1.000000
  B2 = 1.000000 -1.000000  1.000000
  B3 = 1.000000  1.000000 -1.000000


  [02.02] Symmetries
  ==================

  DL (S)ymmetries [cc]
  [S1] 1.000000  0.000000  0.000000  0.000000  1.000000  0.000000  0.000000  0.000000  1.000000
  [S2]-1.000000  0.000000  0.000000  0.000000  1.000000  0.000000  0.000000  0.000000 -1.000000
  [S3] 1.000000  0.000000  0.000000  0.000000 -1.000000  0.000000  0.000000  0.000000 -1.000000
  [S4]-1.000000  0.000000  0.000000  0.000000 -1.000000  0.000000  0.000000  0.000000  1.000000
  [S5] 1.000000  0.000000  0.000000  0.000000  0.000000 -1.000000  0.000000 -1.000000  0.000000
  [S6]-1.000000  0.000000  0.000000  0.000000  0.000000 -1.000000  0.000000  1.000000  0.000000
  [S7] 1.000000  0.000000  0.000000  0.000000  0.000000  1.000000  0.000000  1.000000  0.000000
  [S8]-1.000000  0.000000  0.000000  0.000000  0.000000  1.000000  0.000000 -1.000000  0.000000
  [S9] 0.000000 -1.000000  0.000000  0.000000  0.000000 -1.000000  1.000000  0.000000  0.000000
  [S10] 0.000000  1.000000  0.000000  0.000000  0.000000 -1.000000 -1.000000  0.000000  0.000000
  [S11] 0.000000 -1.000000  0.000000  0.000000  0.000000  1.000000 -1.000000  0.000000  0.000000
  [S12] 0.000000  1.000000  0.000000  0.000000  0.000000  1.000000  1.000000  0.000000  0.000000
  [S13] 0.000000 -1.000000  0.000000 -1.000000  0.000000  0.000000  0.000000  0.000000  1.000000
  [S14] 0.000000  1.000000  0.000000 -1.000000  0.000000  0.000000  0.000000  0.000000 -1.000000
  [S15] 0.000000 -1.000000  0.000000  1.000000  0.000000  0.000000  0.000000  0.000000 -1.000000
  [S16] 0.000000  1.000000  0.000000  1.000000  0.000000  0.000000  0.000000  0.000000  1.000000
  [S17] 0.000000  0.000000  1.000000 -1.000000  0.000000  0.000000  0.000000 -1.000000  0.000000
  [S18] 0.000000  0.000000 -1.000000 -1.000000  0.000000  0.000000  0.000000  1.000000  0.000000
  [S19] 0.000000  0.000000  1.000000  1.000000  0.000000  0.000000  0.000000  1.000000  0.000000
  [S20] 0.000000  0.000000 -1.000000  1.000000  0.000000  0.000000  0.000000 -1.000000  0.000000
  [S21] 0.000000  0.000000  1.000000  0.000000  1.000000  0.000000  1.000000  0.000000  0.000000
  [S22] 0.000000  0.000000 -1.000000  0.000000  1.000000  0.000000 -1.000000  0.000000  0.000000
  [S23] 0.000000  0.000000  1.000000  0.000000 -1.000000  0.000000 -1.000000  0.000000  0.000000
  [S24] 0.000000  0.000000 -1.000000  0.000000 -1.000000  0.000000  1.000000  0.000000  0.000000

  [SYMs] Time-reversal derived K-space symmetries:  25   48
  [SYMs] Spatial inversion 25 is NOT a symmetry
  [SYMs] Group table built correctly

  [02.03] RL shells
  =================

  Shells, format: [S#] G_RL(mHa)

   [S39]:1243(0.1823E+5) [S38]:1211(0.1806E+5) [S37]:1139(0.1756E+5) [S36]:1067(0.1688E+5)
   [S35]:1037(0.1671E+5) [S34]:965(0.1621E+5) [S33]:941(0.1536E+5) [S32]:893(0.1486E+5)
   [S31]:869(0.1418E+5) [S30]:821(0.1401E+5) [S29]:749(0.1351E+5) [S28]:725(0.1283E+5)
   [S27]:701(0.1266E+5) [S26]:645(0.1216E+5) [S25]:609(0.1148E+5) [S24]:561(0.1131E+5)
   [S23]:537(0.1080E+5) [S22]:531( 9961.) [S21]:459( 9454.) [S20]:411( 8779.)
   [S19]:387( 8610.) [S18]:339( 8104.) [S17]:331( 7428.) [S16]:307( 7259.)
   [S15]:283( 6753.) [S14]:259( 6078.) [S13]:229( 5909.) [S12]:181( 5402.)
   ...
   [S12]:181( 5402.) [S11]:169( 4558.) [S10]:137( 4052.) [S9]:113( 3377.)
   [S8]:89( 3208.) [S7]:65( 2701.) [S6]:59( 2026.) [S5]:51( 1857.)
   [S4]:27( 1351.) [S3]:15( 675.3009) [S2]:9( 506.4757) [S1]:1( 0.000000)

  [02.04] K-grid lattice
  ======================

  Compatible Grid is 3D
  B1 [rlu]=  0.00000   0.08333   0.08333
  B2      =  0.08333   0.00000   0.08333
  B3      = -0.08333  -0.08333   0.00000
  Grid dimensions               : 12  12  12
  K lattice UC volume       [au]:0.9083E-3

  [02.05] Energies [ev] & Occupations
  ===================================

  Fermi Level        [ev]: 4.158531
  Electronic Temp. [ev K]: 0.00      0.00    
  Bosonic    Temp. [ev K]: 0.00      0.00    
  States summary         : Full        Metallic    Empty
                           0001-0004               0005-0050
  Indirect Gaps      [ev]: 1.005312  3.106786
  Direct Gaps        [ev]: 1.906893  5.657417
  X BZ K-points :  864

  Energy unit is electronVolt [eV]

  *X* K [1] : -0.08333   0.08333 -0.250000 (iku) * Comp.s 1243 * weight   0.02778
  E -10.56959  -1.88361  -0.54899  -0.44593   2.24365   2.60687   3.50830   3.96711
  E   6.57649   7.81255   8.24038  10.48798  11.54570  12.27221  16.01247  18.12770
  E  18.17360  20.02287  20.77290  21.07118  23.30103  23.69066  24.46119  28.29362
  E  28.63659  29.24479  29.85037  29.97618  30.55609  31.78428  32.23722  33.63438
  E  33.78625  35.52326  35.97022  37.12343  37.51117  38.14260  38.14464  38.91695
   
  *X* K [2] :-0.250000  0.250000 -0.416667 (iku) * Comp.s 1243 * weight   0.02778
  E -9.773769 -4.458994 -1.070801 -1.017953  1.811832  3.203298  3.979766  5.634781
  E   7.71775   8.32995   8.60252  11.72527  13.20569  14.16151  15.46376  15.57130
  E  16.79621  19.88105  20.90854  21.42662  23.17422  23.46556  24.26369  26.51193
  E  27.29709  27.86309  28.55854  29.30894  29.40512  30.50092  31.66773  33.11966
  E  34.20998  34.64537  35.06044  35.06409  36.75055  37.62959  37.88582  38.75590
   
  *X* K [3] : -0.08333   0.08333 -0.416667 (iku) * Comp.s 1243 * weight   0.02778
  E -10.15167  -3.05919  -1.24033  -1.18413   1.77943   3.27727   4.51153   4.58202
  E   6.57411   8.41835   9.46775  11.24829  12.18233  13.22399  16.15310  16.25604
  E  18.08015  18.85153  18.87410  21.45019  23.42591  24.33206  25.09748  26.82874
  E  27.81833  28.41355  29.29101  30.18478  30.79428  31.65276  31.86942  33.14067
  E  33.83653  34.26001  34.94035  36.44629  36.75984  37.59110  38.26707  39.05599
   
  *X* K [4] : -0.08333  0.250000 -0.416667 (iku) * Comp.s 1243 * weight   0.05556
  E -9.956677 -3.742283 -1.767016 -0.756384  2.429422  3.019632  4.300108  4.735225
  E   6.86039   8.58457   9.44657  11.15275  12.76176  14.41442  14.65844  16.47146
  E  17.82099  19.14938  19.91365  20.75813  22.77337  24.34601  25.26946  26.48773
  E  27.15476  28.29322  29.02429  30.15717  30.38694  31.06624  31.80266  32.75285
  E  33.53083  34.50795  35.66655  35.86006  36.15283  37.08833  37.83054  38.72766
   
  *X* K [5] : 0.583333 -0.583333  0.416667 (iku) * Comp.s 1243 * weight   0.02778
  E -8.848657 -6.160868 -1.509896 -1.086082  1.525645  3.330360  3.728632  7.392567
  E   8.57063  10.09971  10.29494  10.68823  10.70818  12.43891  16.83812  18.40211
  E  18.80708  19.64517  20.17991  20.49192  22.88844  23.50787  23.90319  24.82737
  E  25.28984  26.44049  27.73744  27.92305  29.34235  29.78667  30.38642  30.42499
  E  33.17706  34.04782  35.11378  36.71135  37.17505  39.05052  39.44281  39.93975
   
  *X* K [6] :-0.250000  0.250000 -0.583333 (iku) * Comp.s 1243 * weight   0.02778
  E -9.211024 -5.219913 -2.072822 -1.460666  1.953058  3.723850  4.718704  4.892149
  E   9.21937   9.39201   9.79037  11.65370  11.83266  14.15637  15.92663  16.31446
  E  17.35135  19.16038  20.03219  21.37376  22.06996  23.04578  24.47391  25.45797
  E  26.57005  27.10445  27.48455  28.19750  29.67767  31.09981  31.76923  32.16374
  E  32.92537  33.98843  35.16745  35.87500  36.84496  38.67836  39.25440  40.03580
   
  *X* K [7] :-0.250000  0.416667 -0.583333 (iku) * Comp.s 1243 * weight   0.05556
  E -8.943689 -5.777050 -2.187967 -1.232989  2.161199  3.254680  4.349703  6.321568
  E   8.50102   8.97613  10.37059  11.22370  12.05828  14.18514  15.42639  17.17067
  E  18.47523  19.59824  20.10532  20.92055  22.10517  23.08628  24.40550  25.03509
  E  25.35855  26.53966  27.54168  28.29838  29.24147  30.51594  31.16044  31.39307
  E  32.94572  34.49553  34.95295  35.99078  37.36903  38.65541  39.11980  39.89699
   
  *X* K [8] : -0.08333   0.08333 -0.583333 (iku) * Comp.s 1243 * weight   0.02778
  E -9.535473 -4.275406 -1.912819 -1.717658  1.340720  2.755084  5.460475  5.761995
  E   7.84307   9.29829  10.74286  12.42037  12.66190  13.76312  14.83235  15.24998
  E  16.93251  17.41345  19.88579  22.67618  23.01582  24.12886  24.13029  25.36185
  E  26.12346  26.54839  27.10658  30.41966  31.35060  32.51984  32.72490  33.38402
  E  33.39243  33.48508  35.38054  36.14016  36.86240  37.30034  37.54388  39.61562
   
  *X* K [9] : -0.08333  0.250000 -0.583333 (iku) * Comp.s 1243 * weight   0.05556
  E -9.360925 -4.699705 -2.369407 -1.535403  2.127309  3.444916  4.312873  5.570025
  E   8.10554   9.94891  10.09454  11.83484  12.87110  13.77808  14.72088  16.57889
  E  17.17051  18.59437  19.49364  22.00702  22.28506  22.96728  24.19939  25.33129
  E  26.28529  27.76108  28.22564  29.22983  29.76398  30.62814  32.12926  32.61182
  E  33.64366  34.70787  35.09683  36.54980  36.94396  37.60622  38.36667  38.51176
   
  *X* K [10] : -0.08333  0.416667 -0.583333 (iku) * Comp.s 1243 * weight   0.05556
  E -9.026896 -5.282906 -2.928971 -1.313058  2.691316  3.500099  4.872176  5.439288
  E   7.53456   8.82409  11.18947  11.82389  13.17317  14.10457  15.67008  16.26533
  E  17.23354  19.23391  19.99581  21.23458  22.24223  23.22194  23.56013  24.46196
  E  25.54198  27.05391  27.70457  28.82726  29.77997  30.44488  31.32504  32.98302
  E  33.37460  34.63246  35.44788  36.23264  36.65164  37.22128  37.80110  39.73766
   
  *X* K [11] : 0.416667 -0.416667  0.250000 (iku) * Comp.s 1243 * weight   0.02778
  E -9.422859 -5.193593 -1.541731 -0.759728  1.648612  3.557552  3.590512  6.732230
  E   7.45530   8.50743   9.52564  11.49465  13.01400  13.91457  14.84042  16.22843
  E  17.70020  20.75923  21.17045  21.45768  21.83994  23.36095  24.07360  25.92816
  E  26.51448  26.83490  28.10572  28.70296  29.71095  30.42111  31.02312  31.58212
  E  33.78450  34.51421  35.84145  36.43990  36.79199  36.87473  37.26949  39.38861
   
  *X* K [12] : 0.583333 -0.583333  0.250000 (iku) * Comp.s 1243 * weight   0.02778
  E -8.640681 -6.126747 -2.551375 -1.266481  1.999604  3.758075  4.320748  7.298632
  E   7.82157   8.47925  10.32589  12.29751  12.63233  13.15426  16.20165  18.09251
  E  18.55156  18.71264  19.61276  20.18972  22.94187  23.50637  24.09096  24.58189
  E  24.83292  25.72317  26.77202  28.34394  29.30813  30.60854  31.09703  31.76141
  E  32.80688  33.56927  35.26434  36.02695  38.06760  38.61494  39.81867  40.02324
   
  *X* K [13] : 0.750000 -0.750000  0.250000 (iku) * Comp.s 1243 * weight   0.02778
  E -8.518024 -5.920873 -2.955776 -1.786409  1.622548  4.235821  5.077650  5.625185
  E   9.18757  10.01251  11.01239  11.46003  11.95316  15.33385  16.47482  16.60615
  E  17.71182  17.87991  18.20987  20.82089  21.56841  22.97731  23.08285  25.04185
  E  26.25051  26.79177  26.94159  27.83850  29.15882  31.13741  31.45138  32.76648
  E  33.03741  34.04169  35.33928  36.18939  37.84838  38.87516  40.32818  40.34722
   
  *X* K [14] : 0.750000 -0.583333  0.250000 (iku) * Comp.s 1243 * weight   0.05556
  E -8.427180 -6.159781 -2.940747 -1.720299  2.292656  3.714630  5.400836  5.908752
  E   7.63867   9.95376  10.74845  11.31406  13.03161  14.95772  16.27701  17.05317
  E  17.77263  18.18115  19.62505  20.01196  22.29523  22.94277  23.44321  24.50232
  E  25.31521  26.67858  27.22959  28.21103  28.84451  29.75596  31.10595  31.92111
  E  33.14417  34.28325  36.01141  36.71352  37.82967  39.49293  39.55495  40.28337
   
  *X* K [15] : -0.08333   0.08333 -0.750000 (iku) * Comp.s 1243 * weight   0.02778
  E -8.735822 -5.497416 -2.374021 -2.091055  1.076502  1.994765  6.775530  6.990779
  E   9.32401  10.40822  11.09081  11.70526  13.05671  14.12582  14.74854  15.91783
  E  16.06519  16.92966  20.50079  21.01931  22.10555  22.34066  22.82653  24.66622
  E  25.93897  26.13166  27.56362  29.80320  31.37884  31.65824  32.08168  32.71468
  E  34.39432  34.98806  35.53989  36.19241  37.24919  37.68959  37.73162  39.43794
   
  *X* K [16] : -0.08333  0.250000 -0.750000 (iku) * Comp.s 1243 * weight   0.05556
  E -8.597700 -5.680534 -2.825985 -2.130433  1.812210  2.972045  5.248044  6.884687
  E   9.31923   9.63761  11.38869  11.77470  13.20786  13.72614  15.63035  15.88385
  E  17.71984  17.99620  19.31235  20.29510  21.52914  21.93449  23.44647  25.56240
  E  25.65155  26.19787  28.64720  28.97371  29.17897  30.18794  31.30231  33.38403
  E  34.20026  34.52441  36.36787  36.71151  36.98794  37.81695  38.62326  39.55607
   
  *X* K [17] : -0.08333  0.416667 -0.750000 (iku) * Comp.s 1243 * weight   0.05556
  E -8.350514 -5.995952 -3.252129 -2.123472  3.106786  3.583339  4.440578  6.787549
  E   7.51581   9.16277  11.92928  12.42906  13.73456  14.11072  15.50628  16.93263
  E  17.36305  18.71786  18.98156  20.41784  21.09405  21.83134  23.57065  25.05978
  E  26.09923  26.51343  27.34397  28.25102  28.71243  29.28749  30.80938  33.03594
  E  33.99747  35.55065  36.18082  36.84518  37.79795  38.46114  38.93234  39.86808
   
  *X* K [18] : -0.08333  0.583333 -0.750000 (iku) * Comp.s 1243 * weight   0.05556
  E -8.059630 -6.328283 -3.510973 -1.959546  2.150604  4.762520  5.607853  6.058768
  E   6.88040   8.69983  12.42192  12.67775  14.52187  14.72818  15.72273  15.82167
  E  17.27382  17.88616  19.53839  20.37659  20.96702  22.55644  24.04578  24.19553
  E  24.73793  26.12684  27.24304  27.50490  29.48623  30.15220  31.06421  32.96352
  E  34.08955  34.94090  35.56202  36.00689  38.45834  38.79631  39.30767  40.03725
   
  *X* K [19] : 0.250000 -0.250000   0.08333 (iku) * Comp.s 1243 * weight   0.02778
  E -10.36371  -2.78105  -1.08315  -0.19984   2.10970   3.09783   3.33121   4.78381
  E   6.58536   7.63879   8.71400  10.42164  12.12341  13.60097  16.15024  16.65549
  E  18.49932  18.52331  20.65541  21.23698  23.39567  23.67718  25.46058  27.06427
  E  28.21994  28.94888  29.92690  30.49339  30.77974  31.29889  32.29728  33.00050
  E  33.24944  34.58647  35.77240  36.01912  36.83961  37.94007  38.08336  38.32260
   
  *X* K [20] : 0.416667 -0.416667   0.08333 (iku) * Comp.s 1243 * weight   0.02778
  E -9.575168 -4.532030 -2.407962 -0.699783  2.365790  3.857561  3.931103  5.428813
  E   6.46552   9.37929   9.96176  11.38688  12.74634  14.24470  15.56816  16.01204
  E  17.66631  19.55650  19.80594  20.93465  23.02416  23.67436  24.23791  25.67752
  E  26.43030  27.55985  27.83649  29.35014  30.82455  31.08118  31.57328  33.57559
  E  33.69263  34.54023  34.87577  35.01060  35.59628  36.61404  38.20731  38.67117
   
  *X* K [21] : 0.583333 -0.583333   0.08333 (iku) * Comp.s 1243 * weight   0.02778
  E -8.569682 -5.847413 -3.348372 -1.373246  1.993711  4.922468  5.038787  6.362100
  E   7.22184   7.24824  11.74998  13.07625  13.94361  14.64716  14.66819  16.78503
  E  16.96060  18.28837  20.32513  21.24197  22.28100  22.84402  23.58915  24.59094
  E  24.97017  25.50257  26.43764  27.59636  30.81512  31.08867  32.28494  32.28690
  E  33.03759  34.31669  34.52628  35.84947  37.51611  37.59233  38.98384  40.44427
   
  *X* K [22] : 0.750000 -0.750000   0.08333 (iku) * Comp.s 1243 * weight   0.02778
  E -7.823126 -6.568439 -3.468773 -1.956836  1.398701  4.002779  6.437228  6.579417
  E   7.90833   8.66686  12.42312  13.23920  13.55345  15.04871  15.20110  15.85321
  E  17.42976  18.10451  19.00165  20.59278  20.88539  21.10581  22.53879  24.60386
  E  25.84600  26.42718  26.68261  28.33957  30.90258  31.16956  31.21784  31.91314
  E  33.49035  34.78975  35.44818  36.03872  37.76902  38.22896  39.83209  40.09393
   
  *X* K [23] : 0.916667 -0.916667   0.08333 (iku) * Comp.s 1243 * weight   0.02778
  E -7.774898 -6.678134 -2.606170 -2.281944  1.005312  1.512662  8.085430  8.149659
  E   9.82134  10.36242  10.97906  11.75535  12.47408  13.24367  15.83454  17.16069
  E  17.51039  17.86046  18.87643  19.74793  19.77837  20.70736  22.24871  23.41913
  E  26.45078  27.11930  28.92711  30.28659  30.94714  31.28809  32.11717  32.49753
  E  33.87369  34.73694  35.12215  35.88247  36.67051  37.64360  38.41315  38.66446
   
  *X* K [24] : 0.916667 -0.750000   0.08333 (iku) * Comp.s 1243 * weight   0.05556
  E -7.709682 -6.676829 -3.079474 -2.428878  1.644098  2.643453  6.463721  7.625443
  E   8.65144  10.07385  11.21253  12.73982  13.45247  14.73693  15.00326  16.60302
  E  17.06405  18.49528  19.17543  19.38109  20.86190  21.25766  21.76661  23.41565
  E  26.34523  27.61382  28.15842  28.77085  29.47453  30.65985  31.60370  33.16964
  E  34.00521  35.22217  35.48360  36.26030  36.87584  37.84791  38.78956  39.67151
   
  *X* K [25] : 0.916667 -0.583333   0.08333 (iku) * Comp.s 1243 * weight   0.05556
  E -7.636407 -6.683853 -3.357841 -2.689241  2.968176  4.173358  4.641423  5.937722
  E   8.43243  10.14757  11.18060  12.93801  14.19304  15.35817  15.94664  16.62756
  E  17.04119  17.67926  18.51733  19.32016  20.61756  22.18754  23.25734  25.19766
  E  25.27238  25.94568  27.12433  27.88725  28.75262  29.42404  31.99342  33.31473
  E  34.47823  35.46347  35.89742  37.21886  37.71654  38.58399  38.87698  39.83991
   
  *X* K [26] :  0.08333  -0.08333  -0.08333 (iku) * Comp.s 1243 * weight    0.0093
  E -10.78037  -0.81849   0.00000   0.00000   1.90689   2.73498   2.73498   2.98143
  E   7.45022   7.50568   7.50568  10.37475  11.20380  11.20380  14.72082  19.92792
  E  20.18545  20.18545  21.83231  21.83231  22.87880  22.87880  23.32733  27.37219
  E  28.17521  28.17521  30.09809  31.24317  31.24456  31.24456  34.22445  34.22445
  E  36.12939  36.12939  36.32182  37.29250  37.29250  38.26130  39.41331  39.88756
   
  *X* K [27] : 0.250000 -0.250000 -0.250000 (iku) * Comp.s 1243 * weight    0.0093
  E -10.16453  -3.61092  -0.54213  -0.54213   1.43123   3.42509   3.42509   5.63021
  E   7.20848   7.20848   8.35177  10.74850  13.69945  13.69945  16.00693  16.50196
  E  16.50196  18.25102  21.99843  21.99843  23.45763  23.45763  24.99521  25.82446
  E  27.93938  29.14653  29.14653  30.31239  30.31239  31.25196  31.25196  33.17984
  E  34.45939  35.03891  35.03891  35.78103  36.38238  37.37471  37.37471  37.78555
   
  *X* K [28] : 0.416667 -0.416667 -0.416667 (iku) * Comp.s 1243 * weight    0.0093
  E -9.152053 -5.813537 -0.895354 -0.895354  1.012238  3.461081  3.461081  7.382380
  E   8.88065   8.93312   8.93312  11.78881  11.96814  11.96814  15.58091  18.14736
  E  18.14736  20.14802  21.43921  21.43921  22.10178  23.93237  23.93237  25.21971
  E  25.21971  26.24563  28.75541  29.20828  29.20828  29.81428  30.18963  30.18963
  E  32.38714  34.07510  37.31327  37.31327  37.46446  38.36231  38.36231  38.44577

 [03] Transferred momenta grid
 =============================


 IBZ Q-points :  44
 BZ  Q-points :  864

 Q [00001] : 0.00      0.00      0.00     (iku) * weight    0.0012
 Q [00002] :0.1667    0.1282E-7 0.5000    (iku) * weight   0.02778
 Q [00003] : 0.166667 -0.166667  0.000000 (iku) * weight   0.01389
 Q [00004] : 0.166667 -0.333333  0.166667 (iku) * weight   0.02778
 Q [00005] : 0.000000 -0.333333  0.333333 (iku) * weight   0.01389
 Q [00006] : 0.166667 -0.166667  0.500000 (iku) * weight   0.02778
 Q [00007] :-.6411E-8 -.1667    0.6411E-8 (iku) * weight    0.0069
 Q [00008] : 0.000000  0.000000  0.500000 (iku) * weight    0.0069
 Q [00009] : 0.166667 -0.333333  0.333333 (iku) * weight   0.02778
 Q [00010] :-.6411E-8 0.1667    0.3333    (iku) * weight   0.02778
 Q [00011] : 0.166667  0.166667  0.166667 (iku) * weight    0.0093
 Q [00012] : 0.333333  0.166667  0.666667 (iku) * weight   0.05556
 Q [00013] :0.3333    -.5000    -.6411E-8 (iku) * weight   0.02778
 Q [00014] :-0.166667 -0.500000  0.500000 (iku) * weight   0.02778
 Q [00015] : 0.333333  0.333333  0.500000 (iku) * weight   0.02778
 Q [00016] : 0.333333 -0.333333  0.666667 (iku) * weight   0.02778
 Q [00017] :-0.166667  0.166667  0.666667 (iku) * weight   0.02778
 Q [00018] : 0.333333 -0.500000  0.500000 (iku) * weight   0.02778
 Q [00019] :-0.166667  0.333333  0.500000 (iku) * weight   0.05556
 Q [00020] :0.1667    0.1282E-7 0.6667    (iku) * weight   0.02778
 Q [00021] : 0.000000  0.000000  0.666667 (iku) * weight    0.0069
 Q [00022] :0.1282E-7 -.3333    0.6667    (iku) * weight   0.02778
 Q [00023] : 0.000000  0.333333  0.000000 (iku) * weight    0.0069
 Q [00024] : 0.000000 -0.500000  0.500000 (iku) * weight   0.01389
 Q [00025] : 0.333333  0.333333  0.333333 (iku) * weight    0.0093
 Q [00026] :-0.500000 -0.666667 -0.166667 (iku) * weight   0.05556
 Q [00027] : 0.666667 -0.666667 -0.166667 (iku) * weight   0.02778
 Q [00028] : 0.666667 -0.500000 -0.333333 (iku) * weight   0.02778
 Q [00029] : 0.333333  0.166667  0.833333 (iku) * weight   0.05556
 Q [00030] :-0.166667  0.166667  0.833333 (iku) * weight   0.02778
 Q [00031] :-0.166667 -0.500000  0.833333 (iku) * weight   0.02778
 Q [00032] :0.5000    -.6667    -.1923E-7 (iku) * weight   0.02778
 Q [00033] : 0.500000  0.500000  0.500000 (iku) * weight    0.0046
 Q [00034] :0.1667    -.1282E-7 0.8333    (iku) * weight   0.02778
 Q [00035] : 0.000000  0.000000  0.833333 (iku) * weight    0.0069
 Q [00036] : 0.000000 -0.333333  0.833333 (iku) * weight   0.02778
 Q [00037] : 0.000000 -0.500000  0.833333 (iku) * weight   0.02778
 Q [00038] : 0.000000 -0.666667  0.666667 (iku) * weight   0.01389
 Q [00039] :-.6667    -.8333    -.5129E-7 (iku) * weight   0.02778
 Q [00040] :-0.166667  0.166667  1.000000 (iku) * weight   0.01389
 Q [00041] :0.1667    0.3847E-7  1.000    (iku) * weight   0.01389
 Q [00042] : 0.000000  0.000000  1.000000 (iku) * weight    0.0035
 Q [00043] :0.2564E-7 -.3333     1.000    (iku) * weight   0.01389
 Q [00044] :0.2564E-7 -.5000     1.000    (iku) * weight    0.0069

 :: Indices: polarization function
 :: Indices: Self-Energy

 [WR./SAVE//ndb.kindx]---------------------------------------
  Polarization last K   : 28
  QP states             :  1  28
  X grid is uniform     :yes
  BS scattering         :no
 - S/N 008450 ---------------------------- v.03.02.05 r.*** -

 [04] Game Over & Game summary
 =============================

 YAMBO@localhost.localdomain x 001 CPUs * 07/27/2012  10:32 [start]
                                          07/27/2012  10:32 [end]
 .-ACKNOWLEDGMENT
 |
 | The users of YAMBO have little formal obligations with respect to
 | the YAMBO group (those specified in the GNU General Public
 | License, http://www.gnu.org/copyleft/gpl.txt). However, it is
 | common practice in the scientific literature, to acknowledge the
 | efforts of people that have made the research possible. In this
 | spirit, please find below the reference we kindly ask you to use
 | in order to acknowledge YAMBO:
 |
 | Yambo: An ab initio tool for excited state calculations
 | A. Marini, C. Hogan, M. Gr"uning, D. Varsano
 | Computer Physics Communications  180, 1392 (2009).
 |
  
 .-Input file : (none)

Cheers

Sheleon

[Davide Sangalli]

Dear Sheleon,
when creating a KSS_files abinit removes the non symmorphic operations and for some reason also the t_rev symmetry from the list (not clear to me why)

In the case of Si you have 24 spatial syms+Trev = 48 syms
Trev is removed from the list in the second run. However this is still used to generate the kpt grid. If you check the number of kpts is the same in the two runs (scf and KSS generation).
a2y reads the 24 syms and also restores the Trev. Thus you get 48.

In the case of GaSe, I guess, its a non symmorphic symm that is removed, between the scf and the KSS generation, while the spatial inversion is a sym.
a2y reads the remaining 12 syms and the Trev is not used because the spatial inversion exists. Thus you get 12.

Regards,
Davide

[Sheleon]

Dear Davide
Thank you for your kind reply, it make me a better understanding for the calculations.
All promblems sovled, Thank all of you again.

Cheers!

Sheleon