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Qeustion about KSS generation
Posted: Fri Jul 13, 2012 8:42 am
by 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. (
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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
Re: Qeustion about KSS generation
Posted: Sat Jul 14, 2012 11:15 am
by 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
Re: Qeustion about KSS generation
Posted: Thu Jul 26, 2012 8:47 am
by 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
Re: Qeustion about KSS generation
Posted: Fri Jul 27, 2012 3:46 am
by 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
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# 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.
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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
Re: Qeustion about KSS generation
Posted: Sun Aug 05, 2012 10:28 pm
by 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
Re: Qeustion about KSS generation
Posted: Mon Aug 06, 2012 6:12 am
by 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