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Plotting MoS2 GW energy band structure in Yambo

https://www.yambo-code.eu/forum/viewtopic.php?t=1262

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Plotting MoS2 GW energy band structure in Yambo

Posted: Mon Jan 09, 2017 9:06 am
by sitangshu
Dear Sir,

I am trying to plot the GW band structure of bulk MoS2, for which I already ran and obtained the ground state values. I used the fully relativistic norm-conserv pseudopotentials and obtained the converged ground state energy band structure with orbital weight-age.
Now, I did the real axis GW approximation analysis and obtained the file named "o-real_output1.qp". However, as this file does not open in my system I am not able to generate the energy band structure after this correction.
I have also tried by using ypp band interpolation method, but it is giving me a segmentation error (image attached).

It would be a great help to me for your response on how to plot the GW energy band-structure from this file (any code/script, etc.).

Regards,
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India

Re: Plotting MoS2 GW energy band structure in Yambo

Posted: Mon Jan 09, 2017 9:29 am
by Daniele Varsano
Dear Sitangshu,
in order to spot th problem,
can you pleas post your ypp.in files together with the report file of the GW calculation?

Best,

Daniele

Re: Plotting MoS2 GW energy band structure in Yambo

Posted: Mon Jan 09, 2017 10:55 am
by sitangshu
Dear Daniele,

I am trying to attach the yyp.in file and the GW report, but it seems that the forum is writing is "The extension in is not allowed."
I am pasting the ypp.in file script here:

#
# ** ** ** **** **** ****** *******
# //** ** **** /**/** **/** /*////** **/////**
# //**** **//** /**//** ** /** /* /** ** //**
# //** ** //** /** //*** /** /****** /** /**
# /** **********/** //* /** /*//// **/** /**
# /** /**//////**/** / /** /* /**//** **
# /** /** /**/** /** /******* //*******
# // // // // // /////// ///////
#
# GPL Version 4.1.1 Revision 112
# MPI Build
# http://www.yambo-code.org
#
electrons # [R] Electrons (and holes)
bnds # [R] Bands
cooIn= "rlu" # Points coordinates (in) cc/rlu/iku/alat
BANDS_steps=0 # Number of divisions
% INTERPGrid
-1 |-1 |-1 | # Interpolation BZ Grid
%
ShellFac= 10.00000 # The bigger it is a higher number of shells is used
%QPkrange # generalized Kpoint/Band indices
1| 19| 1|20|
%
%BKpts # K points of the bands circuit
0.00000 |0.00000 |0.00000 |
%

and the GW report file is:


/$$ /$$ /$$$$$$ /$$ /$$ /$$$$$$$ /$$$$$$
| $$ /$$//$$__ $$| $$$ /$$$| $$__ $$ /$$__ $$
\ $$ /$$/| $$ \ $$| $$$$ /$$$$| $$ \ $$| $$ \ $$
\ $$$$/ | $$$$$$$$| $$ $$/$$ $$| $$$$$$$ | $$ | $$
\ $$/ | $$__ $$| $$ $$$| $$| $$__ $$| $$ | $$
| $$ | $$ | $$| $$\ $ | $$| $$ \ $$| $$ | $$
| $$ | $$ | $$| $$ \/ | $$| $$$$$$$/| $$$$$$/
|__/ |__/ |__/|__/ |__/|_______/ \______/

GPL Version 4.1.1 Revision 112
MPI Build
http://www.yambo-code.org

01/08/2017 at 10:28 YAMBO @ ubuntu

[01] CPU structure, Files & I/O Directories
===========================================

* CPU : 1
* THREADS (max): 1
* THREADS TOT(max): 1
* I/O NODES : 1
* Fragmented WFs :yes

CORE databases in .
Additional I/O in .
Communications in .
Input file is yambo.in
Report file is ./r-real_output1_em1d_HF_and_locXC_gw0_01
Job string(main): real_output1

[RD./SAVE//ns.db1]------------------------------------------
Bands : 100
K-points : 19
G-vectors [RL space]: 15957
Components [wavefunctions]: 2008
Symmetries [spatial]: 12
Spinor components : 2
Spin polarizations : 1
Temperature [ev]: 0.000000
Electrons : 52.00000
WF G-vectors : 2744
Max atoms/species : 4
No. of atom species : 2
Magnetic symmetries : no
- S/N 001568 -------------------------- v.04.01.01 r.00112 -

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


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

Unit cell is HCP

... containing 2Mo4S atoms

... with scaling factors [a.u.]: 5.97229 5.17216 23.23418

Direct Lattice(DL) unit cell [iru / cc(a.u.)]
A1 = 1.000000 0.000000 0.000000 5.972291 0.000000 0.000000
A2 =-0.500000 1.000000 0.000000 -2.986145 5.172155 0.000000
A3 = 0.000000 0.000000 1.000000 0.000000 0.000000 23.23418

DL volume [au]: 717.6949

Reciprocal Lattice(RL) unit cell [iku / cc]
B1 = 1.000000 0.500000 0.000000 1.052056 0.607405 -0.000000
B2 = 0.000000 1.000000 0.000000 0.000000 1.214810 0.000000
B3 = 0.000000 0.000000 1.000000 0.000000 -0.000000 0.270429


[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]-0.500000 0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
[S4]-0.500000 -0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
[S5]-0.500000 -0.866025 0.000000 -0.866025 0.500000 0.000000 0.000000 0.000000 -1.000000
[S6]-0.500000 0.866025 0.000000 0.866025 0.500000 0.000000 0.000000 0.000000 -1.000000
[S7]-1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
[S8]-1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
[S9] 0.500000 -0.866025 0.000000 0.866025 0.500000 0.000000 0.000000 0.000000 -1.000000
[S10] 0.500000 0.866025 0.000000 -0.866025 0.500000 0.000000 0.000000 0.000000 -1.000000
[S11] 0.500000 0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
[S12] 0.500000 -0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000

[SYMs] K-space Time-reversal not included
[SYMs] Spatial inversion 7 is a symmetry
[SYMs] Group table built correctly

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

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

[S899]:15957(0.5991E+5) [S898]:15945(0.5980E+5) [S897]:15933(0.5977E+5) [S896]:15927(0.5977E+5)
[S895]:15915(0.5976E+5) [S894]:15891(0.5974E+5) [S893]:15879(0.5974E+5) [S892]:15855(0.5969E+5)
[S891]:15831(0.5965E+5) [S890]:15807(0.5964E+5) [S889]:15783(0.5961E+5) [S888]:15759(0.5953E+5)
[S887]:15735(0.5947E+5) [S886]:15723(0.5944E+5) [S885]:15711(0.5943E+5) [S884]:15687(0.5924E+5)
[S883]:15675(0.5921E+5) [S882]:15651(0.5920E+5) [S881]:15639(0.5913E+5) [S880]:15615(0.5907E+5)
[S879]:15603(0.5904E+5) [S878]:15579(0.5901E+5) [S877]:15543(0.5900E+5) [S876]:15531(0.5891E+5)
[S875]:15519(0.5888E+5) [S874]:15495(0.5881E+5) [S873]:15471(0.5880E+5) [S872]:15447(0.5862E+5)
...
[S12]:67( 1323.) [S11]:55( 1316.) [S10]:53( 1067.) [S9]:41( 914.1448)
[S8]:39( 884.1447) [S7]:27( 774.4473) [S6]:15( 737.8815) [S5]:9( 585.0526)
[S4]:7( 329.0921) [S3]:5( 146.2632) [S2]:3( 36.56579) [S1]:1( 0.000000)

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

Compatible Grid is 3D
B1 [rlu]= 0.000000 0.000000 0.200000
B2 = 0.000000 0.200000 0.000000
B3 = 0.200000 0.000000 0.000000
Grid dimensions : 5 5 5
K lattice UC volume [au]: 0.0028

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

Fermi Level [ev]: 11.02849
VBM / CBm [ev]: 0.000000 0.916904
Electronic Temp. [ev K]: 0.00 0.00
Bosonic Temp. [ev K]: 0.00 0.00
El. density [cm-3]: 0.489E+24
States summary : Full Metallic Empty
0001-0052 0053-0100
Indirect Gaps [ev]: 0.916904 2.324767
Direct Gaps [ev]: 2.145321 3.044470
X BZ K-points : 125

Energy unit is electronVolt [eV]

*X* K [1] : 0.000000 0.000000 0.000000 ( cc) * Comp.s 1997 * weight 0.0080
0.000000 0.000000 0.000000 (rlu)
E -61.44503 -61.44503 -61.44483 -61.44483 -37.16816 -37.16816 -37.16797 -37.16797
E -34.74354 -34.74354 -34.74348 -34.74348 -34.57399 -34.57399 -34.57384 -34.57384
E -14.91450 -14.91450 -14.60348 -14.60348 -13.76716 -13.76716 -13.27344 -13.27344
E -6.824259 -6.824259 -5.712409 -5.712409 -3.563514 -3.563514 -3.131356 -3.131356
E -3.115909 -3.115909 -3.060430 -3.060430 -3.046422 -3.046422 -2.058325 -2.058325
E -2.001941 -2.001941 -1.970477 -1.970477 -1.916826 -1.916826 -1.166638 -1.166638
E -1.137619 -1.137619 0.000000 0.000000 2.145321 2.145321 2.185065 2.185065
E 2.209135 2.209135 2.264780 2.264780 2.284500 2.284500 2.301579 2.301579
E 2.470580 2.470580 2.471795 2.471795 5.450278 5.450278 5.727752 5.727752
E 7.925042 7.925042 8.310870 8.310870 8.714498 8.714498 9.961047 9.961047
E 9.96371 9.96371 10.24945 10.24945 10.27920 10.27920 10.38461 10.38461
E 10.46337 10.46337 10.85570 10.85570 10.93384 10.93384 11.17406 11.17406
E 11.64518 11.64518 12.20969 12.20969

*X* K [2] : 0.000000 0.000000 0.05409 ( cc) * Comp.s 1967 * weight 0.01600
0.000000 0.000000 0.200000 (rlu)
E -61.44479 -61.44479 -61.44453 -61.44453 -37.16794 -37.16794 -37.16768 -37.16768
E -34.74342 -34.74342 -34.74323 -34.74323 -34.57380 -34.57380 -34.57371 -34.57371
E -14.89240 -14.89240 -14.64611 -14.64611 -13.70810 -13.70810 -13.31390 -13.31390
E -6.743605 -6.743605 -5.866966 -5.866966 -3.356908 -3.356908 -3.129305 -3.129305
E -3.117213 -3.117213 -3.056696 -3.056696 -3.048018 -3.048018 -2.053941 -2.053941
E -2.004913 -2.004913 -1.964105 -1.964105 -1.920037 -1.920037 -1.684669 -1.684669
E -0.71034 -0.71034 -0.03873 -0.03873 2.14646 2.14646 2.17451 2.17451
E 2.211669 2.211669 2.249396 2.249396 2.310346 2.310346 2.329343 2.329343
E 2.456700 2.456700 2.459539 2.459539 5.482313 5.482313 5.706362 5.706362
E 7.964760 7.964760 8.273592 8.273592 8.809550 8.809550 9.782613 9.782613
E 10.14481 10.14481 10.24678 10.24678 10.38276 10.38276 10.42795 10.42795
E 10.50504 10.50504 10.80397 10.80397 10.88352 10.88352 10.93641 10.93641
E 11.89651 11.89651 12.27078 12.27078

*X* K [3] : 0.000000 0.000000 0.108171 ( cc) * Comp.s 1972 * weight 0.01600
0.000000 0.000000 0.400000 (rlu)
E -61.44474 -61.44474 -61.44470 -61.44470 -37.16789 -37.16789 -37.16784 -37.16784
E -34.74343 -34.74343 -34.74336 -34.74336 -34.57373 -34.57373 -34.57372 -34.57372
E -14.82965 -14.82965 -14.73849 -14.73849 -13.57179 -13.57179 -13.42400 -13.42400
E -6.517490 -6.517490 -6.195226 -6.195226 -3.125631 -3.125631 -3.121045 -3.121045
E -3.062274 -3.062274 -3.052860 -3.052860 -2.864110 -2.864110 -2.285105 -2.285105
E -2.030075 -2.030075 -2.017401 -2.017401 -1.950532 -1.950532 -1.933384 -1.933384
E -0.381399 -0.381399 -0.162257 -0.162257 2.150728 2.150728 2.158812 2.158812
E 2.218941 2.218941 2.231100 2.231100 2.362494 2.362494 2.376507 2.376507
E 2.416869 2.416869 2.424286 2.424286 5.558879 5.558879 5.643952 5.643952
E 8.055600 8.055600 8.172797 8.172797 9.066049 9.066049 9.425056 9.425056
E 10.15045 10.15045 10.22224 10.22224 10.49353 10.49353 10.53620 10.53620
E 10.61171 10.61171 10.65314 10.65314 10.68460 10.68460 10.75520 10.75520
E 12.25461 12.25461 12.43429 12.43429

*X* K [4] : 0.000000 0.242962 0.000000 ( cc) * Comp.s 1963 * weight 0.04800
0.000000 0.200000 0.000000 (rlu)
E -61.43037 -61.43037 -61.43006 -61.43006 -37.20575 -37.20575 -37.20545 -37.20545
E -34.76807 -34.76807 -34.76789 -34.76789 -34.65420 -34.65420 -34.65397 -34.65397
E -14.33628 -14.33628 -14.04168 -14.04168 -13.47724 -13.47724 -13.06420 -13.06420
E -6.227961 -6.227961 -5.201772 -5.201772 -4.333018 -4.333018 -4.184060 -4.184060
E -4.046863 -4.046863 -3.473300 -3.473300 -2.770763 -2.770763 -2.696382 -2.696382
E -2.546189 -2.546189 -2.492088 -2.492088 -2.091455 -2.091455 -1.312346 -1.312346
E -1.246556 -1.246556 -1.022811 -1.022811 1.311660 1.311660 1.771947 1.771947
E 1.930281 1.930281 2.018047 2.018047 2.075901 2.075901 2.434553 2.434553
E 2.852871 2.852871 3.047526 3.047526 7.134741 7.134741 7.594768 7.594768
E 8.915028 8.915028 8.974690 8.974690 9.178889 9.178889 9.249655 9.249655
E 9.53272 9.53272 9.71645 9.71645 10.10644 10.10644 10.15457 10.15457
E 10.43317 10.43317 10.68308 10.68308 11.27705 11.27705 11.47869 11.47869
E 11.99619 11.99619 12.14272 12.14272

*X* K [5] : 0.000000 0.242962 0.05409 ( cc) * Comp.s 1984 * weight 0.04800
0.000000 0.200000 0.200000 (rlu)
E -61.43053 -61.43053 -61.43024 -61.43024 -37.20591 -37.20591 -37.20565 -37.20565
E -34.76823 -34.76823 -34.76809 -34.76809 -34.65425 -34.65425 -34.65403 -34.65403
E -14.31651 -14.31651 -14.08517 -14.08517 -13.42301 -13.42301 -13.09595 -13.09595
E -6.162827 -6.162827 -5.375871 -5.375871 -4.236815 -4.236815 -4.165855 -4.165855
E -4.000184 -4.000184 -3.500214 -3.500214 -2.765400 -2.765400 -2.705738 -2.705738
E -2.538736 -2.538736 -2.495769 -2.495769 -2.062354 -2.062354 -1.512322 -1.512322
E -1.124917 -1.124917 -1.022517 -1.022517 1.370617 1.370617 1.789094 1.789094
E 1.846313 1.846313 1.984473 1.984473 2.149837 2.149837 2.409635 2.409635
E 2.875792 2.875792 3.031993 3.031993 7.171412 7.171412 7.546482 7.546482
E 8.799460 8.799460 8.918030 8.918030 9.268417 9.268417 9.356623 9.356623
E 9.53303 9.53303 9.74201 9.74201 10.08775 10.08775 10.13878 10.13878
E 10.40689 10.40689 10.61533 10.61533 11.16915 11.16915 11.50039 11.50039
E 12.02962 12.02962 12.16393 12.16393

*X* K [6] : 0.000000 0.242962 0.108171 ( cc) * Comp.s 1984 * weight 0.04800
0.000000 0.200000 0.400000 (rlu)
E -61.43041 -61.43041 -61.43037 -61.43037 -37.20581 -37.20581 -37.20575 -37.20575
E -34.76820 -34.76820 -34.76812 -34.76812 -34.65417 -34.65417 -34.65412 -34.65412
E -14.25933 -14.25933 -14.17448 -14.17448 -13.30486 -13.30486 -13.18338 -13.18338
E -5.973112 -5.973112 -5.690262 -5.690262 -4.182711 -4.182711 -4.157288 -4.157288
E -3.791439 -3.791439 -3.598218 -3.598218 -2.749099 -2.749099 -2.727144 -2.727144
E -2.522914 -2.522914 -2.506887 -2.506887 -1.958322 -1.958322 -1.762376 -1.762376
E -1.051260 -1.051260 -1.025917 -1.025917 1.516938 1.516938 1.687657 1.687657
E 1.846391 1.846391 1.918687 1.918687 2.254252 2.254252 2.346031 2.346031
E 2.930753 2.930753 2.989213 2.989213 7.279294 7.279294 7.420939 7.420939
E 8.741428 8.741428 8.784003 8.784003 9.401072 9.401072 9.430797 9.430797
E 9.66940 9.66940 9.78451 9.78451 10.06758 10.06758 10.13144 10.13144
E 10.43952 10.43952 10.51265 10.51265 11.14788 11.14788 11.32692 11.32692
E 12.23315 12.23315 12.24823 12.24823

*X* K [7] : 0.000000 0.485924 0.000000 ( cc) * Comp.s 2005 * weight 0.04800
0.000000 0.400000 0.000000 (rlu)
E -61.40723 -61.40723 -61.40707 -61.40707 -37.27325 -37.27325 -37.27307 -37.27307
E -34.87733 -34.87733 -34.87719 -34.87719 -34.70232 -34.70232 -34.70219 -34.70219
E -13.14880 -13.14880 -12.96282 -12.96282 -12.88564 -12.88564 -12.69220 -12.69220
E -6.367824 -6.367824 -6.020698 -6.020698 -5.451690 -5.451690 -5.135946 -5.135946
E -4.969506 -4.969506 -4.241395 -4.241395 -3.622176 -3.622176 -3.530523 -3.530523
E -2.727375 -2.727375 -2.310904 -2.310904 -1.732380 -1.732380 -1.646997 -1.646997
E -1.522321 -1.522321 -1.341668 -1.341668 1.603521 1.603521 1.690896 1.690896
E 1.763246 1.763246 2.244442 2.244442 2.708609 2.708609 3.385741 3.385741
E 3.664597 3.664597 3.807903 3.807903 5.934199 5.934199 6.683016 6.683016
E 7.178123 7.178123 7.557077 7.557077 7.606822 7.606822 8.823829 8.823829
E 9.07863 9.07863 9.55378 9.55378 9.91070 9.91070 10.07987 10.07987
E 10.10426 10.10426 10.19321 10.19321 10.80608 10.80608 11.10621 11.10621
E 11.99572 11.99572 12.18950 12.18950

*X* K [8] : 0.000000 0.485924 0.05409 ( cc) * Comp.s 2002 * weight 0.04800
0.000000 0.400000 0.200000 (rlu)
E -61.40718 -61.40718 -61.40708 -61.40708 -37.27318 -37.27318 -37.27306 -37.27306
E -34.87727 -34.87727 -34.87716 -34.87716 -34.70227 -34.70227 -34.70222 -34.70222
E -13.13829 -13.13829 -13.00341 -13.00341 -12.84429 -12.84429 -12.70335 -12.70335
E -6.340120 -6.340120 -6.060733 -6.060733 -5.439632 -5.439632 -5.237470 -5.237470
E -4.819696 -4.819696 -4.284484 -4.284484 -3.613962 -3.613962 -3.539875 -3.539875
E -2.701070 -2.701070 -2.374243 -2.374243 -1.713785 -1.713785 -1.612540 -1.612540
E -1.528158 -1.528158 -1.358505 -1.358505 1.613310 1.613310 1.688091 1.688091
E 1.793401 1.793401 2.172503 2.172503 2.810743 2.810743 3.427443 3.427443
E 3.558608 3.558608 3.767314 3.767314 6.007713 6.007713 6.705014 6.705014
E 7.042481 7.042481 7.520983 7.520983 7.908240 7.908240 8.661524 8.661524
E 8.96541 8.96541 9.54099 9.54099 9.93334 9.93334 10.05500 10.05500
E 10.10394 10.10394 10.16329 10.16329 10.90259 10.90259 11.38436 11.38436
E 11.96773 11.96773 12.04140 12.04140

*X* K [9] : 0.000000 0.485924 0.108171 ( cc) * Comp.s 2008 * weight 0.04800
0.000000 0.400000 0.400000 (rlu)
E -61.40721 -61.40721 -61.40714 -61.40714 -37.27320 -37.27320 -37.27312 -37.27312
E -34.87724 -34.87724 -34.87719 -34.87719 -34.70235 -34.70235 -34.70229 -34.70229
E -13.10785 -13.10785 -13.06073 -13.06073 -12.78508 -12.78508 -12.73563 -12.73563
E -6.263532 -6.263532 -6.157603 -6.157603 -5.403571 -5.403571 -5.339250 -5.339250
E -4.600817 -4.600817 -4.410237 -4.410237 -3.592679 -3.592679 -3.564521 -3.564521
E -2.623717 -2.623717 -2.503937 -2.503937 -1.667161 -1.667161 -1.614688 -1.614688
E -1.481797 -1.481797 -1.407860 -1.407860 1.636606 1.636606 1.666085 1.666085
E 1.893000 1.893000 2.033114 2.033114 3.036228 3.036228 3.309415 3.309415
E 3.533586 3.533586 3.662539 3.662539 6.188603 6.188603 6.454086 6.454086
E 7.289736 7.289736 7.569988 7.569988 8.038302 8.038302 8.267713 8.267713
E 9.07455 9.07455 9.37238 9.37238 9.96253 9.96253 10.00512 10.00512
E 10.09198 10.09198 10.12427 10.12427 11.16432 11.16432 11.54931 11.54931
E 11.87725 11.87725 12.09756 12.09756

*X* K [10] : 0.210411 0.364443 0.000000 ( cc) * Comp.s 1977 * weight 0.04800
0.200000 0.300000 0.000000 (rlu)
E -61.41149 -61.41149 -61.41136 -61.41136 -37.26429 -37.26429 -37.25173 -37.25173
E -34.83715 -34.83715 -34.82562 -34.82562 -34.72497 -34.72497 -34.71885 -34.71885
E -13.42741 -13.42741 -13.19548 -13.19548 -13.01550 -13.01550 -12.75019 -12.75019
E -5.894957 -5.894957 -5.478893 -5.478893 -4.948754 -4.948754 -4.745295 -4.745295
E -4.470788 -4.470788 -4.369089 -4.369089 -4.174542 -4.174542 -3.607356 -3.607356
E -2.855748 -2.855748 -2.773146 -2.773146 -1.963350 -1.963350 -1.840649 -1.840649
E -1.402073 -1.402073 -1.303733 -1.303733 0.916904 0.916904 1.827635 1.827635
E 1.954013 1.954013 1.962673 1.962673 2.180875 2.180875 2.688093 2.688093
E 3.456086 3.456086 4.141049 4.141049 7.479362 7.479362 7.796274 7.796274
E 8.308398 8.308398 8.891145 8.891145 9.123839 9.123839 9.491863 9.491863
E 9.70369 9.70369 9.87187 9.87187 9.95325 9.95325 10.00854 10.00854
E 10.07803 10.07803 10.21394 10.21394 10.94017 10.94017 11.07193 11.07193
E 11.46327 11.46327 11.60956 11.60956

*X* K [11] : 0.210411 0.364443 0.05409 ( cc) * Comp.s 1982 * weight 0.09600
0.200000 0.300000 0.200000 (rlu)
E -61.41151 -61.41151 -61.41143 -61.41143 -37.26434 -37.26434 -37.25177 -37.25177
E -34.83718 -34.83718 -34.82566 -34.82566 -34.72501 -34.72501 -34.71888 -34.71888
E -13.41375 -13.41375 -13.23836 -13.23836 -12.96929 -12.96929 -12.76738 -12.76738
E -5.861499 -5.861499 -5.526275 -5.526275 -4.934129 -4.934129 -4.768344 -4.768344
E -4.479475 -4.479475 -4.437482 -4.437482 -4.037171 -4.037171 -3.615759 -3.615759
E -2.863070 -2.863070 -2.784179 -2.784179 -1.968720 -1.968720 -1.864491 -1.864491
E -1.400104 -1.400104 -1.303304 -1.303304 0.986263 0.986263 1.658732 1.658732
E 1.958027 1.958027 2.040804 2.040804 2.235622 2.235622 2.651731 2.651731
E 3.522676 3.522676 4.073961 4.073961 7.499081 7.499081 7.747928 7.747928
E 8.380031 8.380031 9.022033 9.022033 9.084768 9.084768 9.429790 9.429790
E 9.75782 9.75782 9.85332 9.85332 9.92927 9.92927 10.00622 10.00622
E 10.10427 10.10427 10.19234 10.19234 10.68736 10.68736 10.92598 10.92598
E 11.56100 11.56100 11.70317 11.70317

*X* K [12] : 0.210411 0.364443 0.108171 ( cc) * Comp.s 1988 * weight 0.09600
0.200000 0.300000 0.400000 (rlu)
E -61.41154 -61.41154 -61.41150 -61.41150 -37.26440 -37.26440 -37.25183 -37.25183
E -34.83723 -34.83723 -34.82570 -34.82570 -34.72505 -34.72505 -34.71892 -34.71892
E -13.37496 -13.37496 -13.30907 -13.30907 -12.88871 -12.88871 -12.81625 -12.81625
E -5.769480 -5.769480 -5.641006 -5.641006 -4.891065 -4.891065 -4.824711 -4.824711
E -4.494932 -4.494932 -4.486877 -4.486877 -3.828412 -3.828412 -3.675410 -3.675410
E -2.875031 -2.875031 -2.803887 -2.803887 -1.963044 -1.963044 -1.914877 -1.914877
E -1.396907 -1.396907 -1.302589 -1.302589 1.164481 1.164481 1.416300 1.416300
E 1.985746 1.985746 2.024860 2.024860 2.394156 2.394156 2.548440 2.548440
E 3.693998 3.693998 3.902378 3.902378 7.557089 7.557089 7.652036 7.652036
E 8.580979 8.580979 8.864133 8.864133 9.306066 9.306066 9.464912 9.464912
E 9.739431 9.739431 9.785377 9.785377 9.935455 9.935455 9.998126 9.998126
E 10.15656 10.15656 10.17487 10.17487 10.42951 10.42951 10.59756 10.59756
E 11.58875 11.58875 11.72040 11.72040

*X* K [13] : 0.210411 0.607405 0.000000 ( cc) * Comp.s 1990 * weight 0.04800
0.200000 0.500000 0.000000 (rlu)
E -61.39983 -61.39983 -61.39978 -61.39978 -37.30151 -37.30151 -37.28085 -37.28085
E -34.89899 -34.89899 -34.86723 -34.86723 -34.75060 -34.75060 -34.74753 -34.74753
E -12.69703 -12.69703 -12.62522 -12.62522 -12.59967 -12.59967 -12.54891 -12.54891
E -6.033113 -6.033113 -5.874989 -5.874989 -5.778713 -5.778713 -5.767896 -5.767896
E -4.797235 -4.797235 -4.262449 -4.262449 -4.055905 -4.055905 -3.622570 -3.622570
E -3.512907 -3.512907 -3.168197 -3.168197 -2.830920 -2.830920 -2.347262 -2.347262
E -0.956921 -0.956921 -0.725649 -0.725649 1.455215 1.455215 1.569868 1.569868
E 2.205387 2.205387 2.470650 2.470650 2.635452 2.635452 3.099331 3.099331
E 3.603676 3.603676 4.309974 4.309974 6.137245 6.137245 6.452592 6.452592
E 7.580271 7.580271 8.771875 8.771875 9.255849 9.255849 9.387630 9.387630
E 9.52404 9.52404 9.74380 9.74380 9.80387 9.80387 10.05814 10.05814
E 10.09927 10.09927 10.50377 10.50377 10.58652 10.58652 10.71953 10.71953
E 10.78857 10.78857 12.12427 12.12427

*X* K [14] : 0.210411 0.607405 0.05409 ( cc) * Comp.s 1987 * weight 0.09600
0.200000 0.500000 0.200000 (rlu)
E -61.39981 -61.39981 -61.39974 -61.39974 -37.30148 -37.30148 -37.28083 -37.28083
E -34.89898 -34.89898 -34.86723 -34.86723 -34.75056 -34.75056 -34.74749 -34.74749
E -12.69452 -12.69452 -12.63561 -12.63561 -12.58909 -12.58909 -12.55160 -12.55160
E -6.013687 -6.013687 -5.880449 -5.880449 -5.786009 -5.786009 -5.775720 -5.775720
E -4.777596 -4.777596 -4.398952 -4.398952 -3.927665 -3.927665 -3.629396 -3.629396
E -3.470778 -3.470778 -3.173826 -3.173826 -2.818886 -2.818886 -2.411319 -2.411319
E -0.939399 -0.939399 -0.740821 -0.740821 1.467661 1.467661 1.562841 1.562841
E 2.262910 2.262910 2.470745 2.470745 2.640809 2.640809 3.018727 3.018727
E 3.657106 3.657106 4.224872 4.224872 6.219815 6.219815 6.507411 6.507411
E 7.685349 7.685349 8.589900 8.589900 9.081643 9.081643 9.354699 9.354699
E 9.54946 9.54946 9.74944 9.74944 9.77282 9.77282 10.02128 10.02128
E 10.05380 10.05380 10.21521 10.21521 10.70497 10.70497 10.70946 10.70946
E 11.53506 11.53506 11.90113 11.90113

*X* K [15] : 0.210411 0.607405 0.108171 ( cc) * Comp.s 1990 * weight 0.09600
0.200000 0.500000 0.400000 (rlu)
E -61.39982 -61.39982 -61.39978 -61.39978 -37.30151 -37.30151 -37.28086 -37.28086
E -34.89900 -34.89900 -34.86726 -34.86726 -34.75058 -34.75058 -34.74751 -34.74751
E -12.68948 -12.68948 -12.64829 -12.64829 -12.57405 -12.57405 -12.55908 -12.55908
E -5.965779 -5.965779 -5.906966 -5.906966 -5.799187 -5.799187 -5.787187 -5.787187
E -4.708195 -4.708195 -4.576483 -4.576483 -3.775051 -3.775051 -3.673846 -3.673846
E -3.359858 -3.359858 -3.232280 -3.232280 -2.733817 -2.733817 -2.568069 -2.568069
E -0.905091 -0.905091 -0.771263 -0.771263 1.495339 1.495339 1.542691 1.542691
E 2.376697 2.376697 2.476579 2.476579 2.677429 2.677429 2.832652 2.832652
E 3.807695 3.807695 4.027626 4.027626 6.404925 6.404925 6.544500 6.544500
E 7.959952 7.959952 8.291767 8.291767 8.902929 8.902929 9.107881 9.107881
E 9.447867 9.447867 9.601238 9.601238 9.890444 9.890444 9.941516 9.941516
E 10.06225 10.06225 10.08441 10.08441 10.90554 10.90554 10.97280 10.97280
E 11.99605 11.99605 12.28075 12.28075

*X* K [16] : 0.000000 0.242962 -0.05409 ( cc) * Comp.s 1984 * weight 0.04800
0.000000 0.200000 -0.200000 (rlu)
E -61.43053 -61.43053 -61.43024 -61.43024 -37.20591 -37.20591 -37.20565 -37.20565
E -34.76823 -34.76823 -34.76809 -34.76809 -34.65425 -34.65425 -34.65403 -34.65403
E -14.31651 -14.31651 -14.08517 -14.08517 -13.42301 -13.42301 -13.09595 -13.09595
E -6.162825 -6.162825 -5.375881 -5.375881 -4.236717 -4.236717 -4.165869 -4.165869
E -4.000289 -4.000289 -3.500186 -3.500186 -2.765401 -2.765401 -2.705736 -2.705736
E -2.538738 -2.538738 -2.495768 -2.495768 -2.062344 -2.062344 -1.512325 -1.512325
E -1.124934 -1.124934 -1.022509 -1.022509 1.370637 1.370637 1.789093 1.789093
E 1.846283 1.846283 1.984475 1.984475 2.149852 2.149852 2.409633 2.409633
E 2.875790 2.875790 3.031995 3.031995 7.171393 7.171393 7.546499 7.546499
E 8.799303 8.799303 8.918129 8.918129 9.268653 9.268653 9.357269 9.357269
E 9.53204 9.53204 9.74220 9.74220 10.08119 10.08119 10.14542 10.14542
E 10.40815 10.40815 10.61415 10.61415 11.16848 11.16848 11.50093 11.50093
E 12.02946 12.02946 12.16393 12.16393

*X* K [17] : 0.000000 0.242962 -0.108171 ( cc) * Comp.s 1984 * weight 0.04800
0.000000 0.200000 -0.400000 (rlu)
E -61.43041 -61.43041 -61.43037 -61.43037 -37.20581 -37.20581 -37.20575 -37.20575
E -34.76820 -34.76820 -34.76812 -34.76812 -34.65417 -34.65417 -34.65412 -34.65412
E -14.25933 -14.25933 -14.17449 -14.17449 -13.30486 -13.30486 -13.18338 -13.18338
E -5.973108 -5.973108 -5.690270 -5.690270 -4.182675 -4.182675 -4.157288 -4.157288
E -3.791528 -3.791528 -3.598163 -3.598163 -2.749102 -2.749102 -2.727142 -2.727142
E -2.522917 -2.522917 -2.506884 -2.506884 -1.958307 -1.958307 -1.762388 -1.762388
E -1.051277 -1.051277 -1.025903 -1.025903 1.516968 1.516968 1.687623 1.687623
E 1.846389 1.846389 1.918689 1.918689 2.254264 2.254264 2.346025 2.346025
E 2.930749 2.930749 2.989217 2.989217 7.279261 7.279261 7.420972 7.420972
E 8.741332 8.741332 8.784074 8.784074 9.401101 9.401101 9.431458 9.431458
E 9.66752 9.66752 9.78570 9.78570 10.06560 10.06560 10.13369 10.13369
E 10.44074 10.44074 10.51124 10.51124 11.14729 11.14729 11.32750 11.32750
E 12.23309 12.23309 12.24802 12.24802

*X* K [18] : 0.000000 0.485924 -0.05409 ( cc) * Comp.s 2002 * weight 0.04800
0.000000 0.400000 -0.200000 (rlu)
E -61.40718 -61.40718 -61.40707 -61.40707 -37.27318 -37.27318 -37.27306 -37.27306
E -34.87727 -34.87727 -34.87716 -34.87716 -34.70227 -34.70227 -34.70222 -34.70222
E -13.13828 -13.13828 -13.00342 -13.00342 -12.84428 -12.84428 -12.70335 -12.70335
E -6.340107 -6.340107 -6.060761 -6.060761 -5.439542 -5.439542 -5.237592 -5.237592
E -4.819624 -4.819624 -4.284511 -4.284511 -3.613962 -3.613962 -3.539875 -3.539875
E -2.701060 -2.701060 -2.374253 -2.374253 -1.713785 -1.713785 -1.612536 -1.612536
E -1.528158 -1.528158 -1.358507 -1.358507 1.613310 1.613310 1.688090 1.688090
E 1.793402 1.793402 2.172503 2.172503 2.810737 2.810737 3.427443 3.427443
E 3.558619 3.558619 3.767314 3.767314 6.007742 6.007742 6.704952 6.704952
E 7.042381 7.042381 7.521003 7.521003 7.908521 7.908521 8.661354 8.661354
E 8.96536 8.96536 9.54052 9.54052 9.93331 9.93331 10.05959 10.05959
E 10.10137 10.10137 10.16180 10.16180 10.90260 10.90260 11.38435 11.38435
E 11.96772 11.96772 12.04141 12.04141

*X* K [19] : 0.000000 0.485924 -0.108171 ( cc) * Comp.s 2008 * weight 0.04800
0.000000 0.400000 -0.400000 (rlu)
E -61.40721 -61.40721 -61.40714 -61.40714 -37.27320 -37.27320 -37.27312 -37.27312
E -34.87724 -34.87724 -34.87719 -34.87719 -34.70235 -34.70235 -34.70229 -34.70229
E -13.10784 -13.10784 -13.06073 -13.06073 -12.78507 -12.78507 -12.73563 -12.73563
E -6.263505 -6.263505 -6.157637 -6.157637 -5.403430 -5.403430 -5.339398 -5.339398
E -4.600755 -4.600755 -4.410285 -4.410285 -3.592680 -3.592680 -3.564521 -3.564521
E -2.623701 -2.623701 -2.503951 -2.503951 -1.667161 -1.667161 -1.614686 -1.614686
E -1.481795 -1.481795 -1.407863 -1.407863 1.636607 1.636607 1.666084 1.666084
E 1.893002 1.893002 2.033112 2.033112 3.036216 3.036216 3.309430 3.309430
E 3.533586 3.533586 3.662539 3.662539 6.188671 6.188671 6.453989 6.453989
E 7.289639 7.289639 7.570088 7.570088 8.038476 8.038476 8.267601 8.267601
E 9.07483 9.07483 9.37161 9.37161 9.95969 9.95969 10.01155 10.01155
E 10.09141 10.09141 10.12170 10.12170 11.16433 11.16433 11.54931 11.54931
E 11.87724 11.87724 12.09758 12.09758

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

[RD./SAVE//ndb.kindx]---------------------------------------
Fragmentation :no
Polarization last K : 19
QP states : 1 19
X grid is uniform :yes
BS scattering :no
COLL scattering :no
- S/N 001568 -------------------------- v.04.01.01 r.00112 -

IBZ Q-points : 19
BZ Q-points : 125

Q [00001] : 0.00 0.00 0.00 (iku) * weight 0.0080
Q [00002] : 0.000000 0.000000 0.200000 (iku) * weight 0.01600
Q [00003] : 0.000000 0.000000 0.400000 (iku) * weight 0.01600
Q [00004] : 0.000000 0.200000 0.000000 (iku) * weight 0.04800
Q [00005] : 0.000000 0.200000 0.200000 (iku) * weight 0.04800
Q [00006] : 0.000000 0.200000 0.400000 (iku) * weight 0.04800
Q [00007] : 0.000000 0.400000 0.000000 (iku) * weight 0.04800
Q [00008] : 0.000000 0.400000 0.200000 (iku) * weight 0.04800
Q [00009] : 0.000000 0.400000 0.400000 (iku) * weight 0.04800
Q [00010] : 0.200000 0.300000 0.000000 (iku) * weight 0.04800
Q [00011] : 0.200000 0.300000 0.200000 (iku) * weight 0.09600
Q [00012] : 0.200000 0.300000 0.400000 (iku) * weight 0.09600
Q [00013] : 0.200000 0.500000 0.000000 (iku) * weight 0.04800
Q [00014] : 0.200000 0.500000 0.200000 (iku) * weight 0.09600
Q [00015] : 0.200000 0.500000 0.400000 (iku) * weight 0.09600
Q [00016] : 0.000000 0.200000 -0.200000 (iku) * weight 0.04800
Q [00017] : 0.000000 0.200000 -0.400000 (iku) * weight 0.04800
Q [00018] : 0.000000 0.400000 -0.200000 (iku) * weight 0.04800
Q [00019] : 0.000000 0.400000 -0.400000 (iku) * weight 0.04800

Q [00001] : 0.00 0.00 0.00 (cc ) * weight 0.0080
Q [00002] : 0.000000 0.000000 0.054086 (cc ) * weight 0.01600
Q [00003] : 0.000000 0.000000 0.108171 (cc ) * weight 0.01600
Q [00004] : 0.000000 0.242962 0.000000 (cc ) * weight 0.04800
Q [00005] : 0.000000 0.242962 0.054086 (cc ) * weight 0.04800
Q [00006] : 0.000000 0.242962 0.108171 (cc ) * weight 0.04800
Q [00007] : 0.000000 0.485924 0.000000 (cc ) * weight 0.04800
Q [00008] : 0.000000 0.485924 0.054086 (cc ) * weight 0.04800
Q [00009] : 0.000000 0.485924 0.108171 (cc ) * weight 0.04800
Q [00010] : 0.210411 0.364443 0.000000 (cc ) * weight 0.04800
Q [00011] : 0.210411 0.364443 0.054086 (cc ) * weight 0.09600
Q [00012] : 0.210411 0.364443 0.108171 (cc ) * weight 0.09600
Q [00013] : 0.210411 0.607405 0.000000 (cc ) * weight 0.04800
Q [00014] : 0.210411 0.607405 0.054086 (cc ) * weight 0.09600
Q [00015] : 0.210411 0.607405 0.108171 (cc ) * weight 0.09600
Q [00016] : 0.000000 0.242962 -0.054086 (cc ) * weight 0.04800
Q [00017] : 0.000000 0.242962 -0.108171 (cc ) * weight 0.04800
Q [00018] : 0.000000 0.485924 -0.054086 (cc ) * weight 0.04800
Q [00019] : 0.000000 0.485924 -0.108171 (cc ) * weight 0.04800

[04] External corrections
=========================


[05] Dynamical Dielectric Matrix
================================

[RD./real_output1//ndb.em1d]--------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 19 125 19 125
RL vectors (WF): 2751
Coulomb cutoff potential :none
Fragmentation :yes
Electronic Temperature [K]: 0.000000
Bosonic Temperature [K]: 0.000000
Dyn. dielectric f. energies :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Global Gauge :length
X matrix size : 1
X band range : 1 100
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :T
X xc-Kernel :none
X Drude frequency : 0.00 0.00
X poles [o/o]: 100.0000
RL vectors in the sum : 2751
[r,Vnl] included :yes
Field direction :0.1000E-4 0.000 0.000
BZ energy Double Grid :no
BZ energy DbGd points :0
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[RD./real_output1//ndb.em1d_fragment_1]---------------------
:: Current Q-pt index : 1
:: X energy range [ev]: 0.00000 76.60016
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[RD./real_output1//ndb.em1d_fragment_2]---------------------
:: Current Q-pt index : 2
:: X energy range [ev]: 0.00000 76.60021
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[RD./real_output1//ndb.em1d_fragment_3]---------------------
:: Current Q-pt index : 3
:: X energy range [ev]: 0.00000 76.60045
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[RD./real_output1//ndb.em1d_fragment_4]---------------------
:: Current Q-pt index : 4
:: X energy range [ev]: 0.00000 76.58583
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[WF] Performing Wave-Functions I/O from ./SAVE

[FFT-X] Mesh size: 12 12 45

[WF loader] Normalization (few states) min/max : 0.000000 1.000003

[X-CG] R(p) Tot o/o(of R) : 28021 312000 100
[WR./real_output1//ndb.em1d_fragment_5]---------------------
:: Current Q-pt index : 5
:: X energy range [ev]: 0.00000 76.58595
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[X-CG] R(p) Tot o/o(of R) : 27956 312000 100
[WR./real_output1//ndb.em1d_fragment_6]---------------------
:: Current Q-pt index : 6
:: X energy range [ev]: 0.00000 76.58595
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[X-CG] R(p) Tot o/o(of R) : 22351 312000 100
[WR./real_output1//ndb.em1d_fragment_7]---------------------
:: Current Q-pt index : 7
:: X energy range [ev]: 0.00000 76.56263
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[X-CG] R(p) Tot o/o(of R) : 28046 312000 100
[WR./real_output1//ndb.em1d_fragment_8]---------------------
:: Current Q-pt index : 8
:: X energy range [ev]: 0.00000 76.56263
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[X-CG] R(p) Tot o/o(of R) : 28064 312000 100
[WR./real_output1//ndb.em1d_fragment_9]---------------------
:: Current Q-pt index : 9
:: X energy range [ev]: 0.00000 76.56265
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[X-CG] R(p) Tot o/o(of R) : 22067 312000 100
[WR./real_output1//ndb.em1d_fragment_10]--------------------
:: Current Q-pt index : 10
:: X energy range [ev]: 0.00000 76.56696
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[X-CG] R(p) Tot o/o(of R) : 29698 312000 100
[WR./real_output1//ndb.em1d_fragment_11]--------------------
:: Current Q-pt index : 11
:: X energy range [ev]: 0.00000 76.56696
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[X-CG] R(p) Tot o/o(of R) : 29828 312000 100
[WR./real_output1//ndb.em1d_fragment_12]--------------------
:: Current Q-pt index : 12
:: X energy range [ev]: 0.00000 76.56693
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[X-CG] R(p) Tot o/o(of R) : 22106 312000 100
[WR./real_output1//ndb.em1d_fragment_13]--------------------
:: Current Q-pt index : 13
:: X energy range [ev]: 0.00000 76.55524
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[X-CG] R(p) Tot o/o(of R) : 29724 312000 100
[WR./real_output1//ndb.em1d_fragment_14]--------------------
:: Current Q-pt index : 14
:: X energy range [ev]: 0.00000 76.55524
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[X-CG] R(p) Tot o/o(of R) : 29796 312000 100
[WR./real_output1//ndb.em1d_fragment_15]--------------------
:: Current Q-pt index : 15
:: X energy range [ev]: 0.00000 76.55526
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[X-CG] R(p) Tot o/o(of R) : 28006 312000 100
[WR./real_output1//ndb.em1d_fragment_16]--------------------
:: Current Q-pt index : 16
:: X energy range [ev]: 0.00000 76.58595
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[X-CG] R(p) Tot o/o(of R) : 28039 312000 100
[WR./real_output1//ndb.em1d_fragment_17]--------------------
:: Current Q-pt index : 17
:: X energy range [ev]: 0.00000 76.58595
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[X-CG] R(p) Tot o/o(of R) : 28063 312000 100
[WR./real_output1//ndb.em1d_fragment_18]--------------------
:: Current Q-pt index : 18
:: X energy range [ev]: 0.00000 76.56263
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -
[X-CG] R(p) Tot o/o(of R) : 28061 312000 100
[WR./real_output1//ndb.em1d_fragment_19]--------------------
:: Current Q-pt index : 19
:: X energy range [ev]: 0.00000 76.56265
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 001568 -------------------------- v.04.01.01 r.00112 -

CpuTiming [Min/Max/Average]: 25m-15s/25m-15s/25m-15s

[06] Bare local and non-local Exchange-Correlation
==================================================

[EXS] Plane waves : 5197

QP @ K 001 - 019 : b 001 - 100

[WF] Performing Wave-Functions I/O from ./SAVE

[FFT-HF/Rho] Mesh size: 18 18 64

[xc] Functional Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
[xc] LIBXC used to calculate xc functional

XC HF and DFT [eV] @ K [1] (iku): 0.00 0.00 0.00
<1|HF|1> = -42.30758 0.7780E-8 <1|DFT|1> = -24.21767 -.4211E-8
<2|HF|2> = -42.30756 -.2796E-7 <2|DFT|2> = -24.21767 -.1819E-7
<3|HF|3> = -42.30732 -.650E-09 <3|DFT|3> = -24.21742 -.1688E-7
<4|HF|4> = -42.30731 -.9378E-8 <4|DFT|4> = -24.21742 -.1197E-7
<5|HF|5> = -35.07673 -.2655E-7 <5|DFT|5> = -22.89530 0.2161E-8
<6|HF|6> = -35.07676 0.2122E-7 <6|DFT|6> = -22.89530 0.4030E-8
.
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With regards,
Sitangshu

Re: Plotting MoS2 GW energy band structure in Yambo

Posted: Mon Jan 09, 2017 3:03 pm
by Daniele Varsano
Dear Sitangshu,

the report file as a post is quite uncomfortable to scroll. Please upload it as attachement:
in order to upload it just rename the file as .txt or zip the content.
Best,

Daniele

Re: Plotting MoS2 GW energy band structure in Yambo

Posted: Mon Jan 09, 2017 4:49 pm
by sitangshu
Dear Daniele,

I have attached the ypp.in and the GW report files.
Please check...

With regards,
Sitangshu

Re: Plotting MoS2 GW energy band structure in Yambo

Posted: Tue Jan 10, 2017 10:11 am
by Daniele Varsano
Dear Sitangshu

From what I can seem you have not defined a path for your band structure:

Code: Select all

%BKpts # K points of the bands circuit
0.00000 |0.00000 |0.00000 |
%
Can you try to define at least two or more points of a segment e.g. something like?

%BKpts # K points of the bands circuit
0.00000 |0.00000 |0.00000 |
0.00000 |0.00000 |0.50000 |
0.00000 |0.50000 |0.50000 |
%[/code]

Next please note that your input is aimed to calculate Kohn-Sham band structure: if you want to consider the GW corrections you need to add the variable:
GfnQPdb= "E < ./real_output1/ndb.QP"

or the path of the QP database actually is.

Best,

Daniele
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