Error during running Hartree-Fock example for h-BN

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

Moderators: Daniele Varsano, andrea.ferretti, andrea marini, myrta gruning

Error during running Hartree-Fock example for h-BN

Postby soumyadeepghosh35 » Thu Nov 07, 2019 10:05 am

Dear All,

I am a beginner of YAMBO code, try to run Hartree-Fock example for h-BN using command line option
yambo -x -F hf.in

which gives me back an empty input file (attached). I am using PWSCF version-6.4.1 and YAMBO-4.4.0. I am unable resolve the issue. Any help will be very much appreciated.
-------------------------------------- Input file --------------------------------------
#
#
# Y88b / e e e 888~~ ,88~-_
# Y88b / d8b d8b d8b 888 | d888
# Y88b/ /Y88b d888bdY88b 888 _/ 88888 |
# Y8Y / Y88b / Y88Y Y888b 888 88888 |
# Y /____Y88b / YY Y888b 888 | Y888 /
# / / Y88b / Y888b 888__/ `88_-~
#
#
# GPL Version 4.4.0 Revision 148. (Based on r.16920 h.961a8d
# MPI Build
# http://www.yambo-code.org
#

with many thanks and best regards
Soumyadeep
Soumyadeep Ghosh,
Senior Research Fellow,
HBNI-RRCAT, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35@gmail.com, soumyadeep@rrcat.gov.in
soumyadeepghosh35
 
Posts: 5
Joined: Tue Jun 04, 2019 11:54 am

Re: Error during running Hartree-Fock example for h-BN

Postby Daniele Varsano » Thu Nov 07, 2019 10:16 am

Dear Soumyadeep,

can you explain step-by-step what you did before?

1) Are you launching the command from the directory where the SAVE directory is present?
2) Did you run a setup run first (yambo -i) or just run yambo without any input file.
3) Are you using tutorial databases or you generate by yourself (in this case did the p2y run correctly?)

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
User avatar
Daniele Varsano
 
Posts: 2086
Joined: Tue Mar 17, 2009 2:23 pm

Re: Error during running Hartree-Fock example for h-BN

Postby soumyadeepghosh35 » Thu Nov 07, 2019 10:46 am

I follow the steps as mentioned in Yambo wiki page.

1) Are you launching the command from the directory where the SAVE directory is present?
---> Yes
2) Did you run a setup run first (yambo -i) or just run yambo without any input file.
---> I ran initialization, as documented in wiki page
3) Are you using tutorial databases or you generate by yourself (in this case did the p2y run correctly?)
---> Error occurs in both the cases.

I start from Optics at the independent particle level, it does not give me any error and well reproduced.

regards
Soumyadeep
soumyadeepghosh35
 
Posts: 5
Joined: Tue Jun 04, 2019 11:54 am

Re: Error during running Hartree-Fock example for h-BN

Postby Daniele Varsano » Thu Nov 07, 2019 10:49 am

Dear Soumyadeep,
can you post your r_setup file?

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
User avatar
Daniele Varsano
 
Posts: 2086
Joined: Tue Mar 17, 2009 2:23 pm

Re: Error during running Hartree-Fock example for h-BN

Postby soumyadeepghosh35 » Thu Nov 07, 2019 11:05 am

Respected Professor,
During attachment it is showing file format is not supported, may be due to I am using a proxy server ("http" is not supported by my institute's internet usage policy). I post it here. Is there any address where I can mail it?


ooooo oooo .. ooo ooo ooooooooo. .oooo.
`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 4.4.0 Revision 148. (Based on r.16920 h.961a8d9a
MPI Build
http://www.yambo-code.org

11/07/2019 at 15:27 YAMBO @ soumyadeep-HP

[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_setup_01
Precision is SINGLE

[RD./SAVE//ns.db1]------------------------------------------
Bands : 20
K-points : 81
G-vectors [RL space]: 8029
Components [wavefunctions]: 1016
Symmetries [spatial+T-rev]: 24
Spinor components : 1
Spin polarizations : 1
Temperature [ev]: 0.000000
Electrons : 16.00000
WF G-vectors : 1478
Max atoms/species : 2
No. of atom species : 2
Exact exchange fraction in XC : 0.000000
Exact exchange screening in XC : 0.000000
Magnetic symmetries : no
- S/N 003873 -------------------------- v.04.04.00 r.00148 -

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


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

Unit cell is HCP

... containing 2B2N atoms

... with scaling factors [a.u.]: 4.71600 4.08418 12.17671

Direct Lattice(DL) unit cell [iru / cc(a.u.)]
A1 = 1.000000 0.000000 0.000000 4.716000 0.000000 0.000000
A2 =-0.500000 1.000000 0.000000 -2.358000 4.084176 0.000000
A3 = 0.000000 0.000000 1.000000 0.000000 0.000000 12.17671

DL volume [au]: 234.5353

Reciprocal Lattice(RL) unit cell [iku / cc]
B1 = 1.000000 0.500000 0.000000 1.332312 0.769211 -0.000000
B2 = 0.000000 1.000000 0.000000 0.000000 1.538422 0.000000
B3 = 0.000000 0.000000 1.000000 0.000000 -0.000000 0.516000


[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] Time-reversal derived K-space symmetries: 13 24
[SYMs] Spatial inversion 13 is NOT a symmetry
[SYMs] Group table built correctly

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

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

[S217]:3187(0.4380E+5) [S216]:3175(0.4378E+5) [S215]:3163(0.4321E+5) [S214]:3139(0.4321E+5)
[S213]:3127(0.4313E+5) [S212]:3115(0.4313E+5) [S211]:3113(0.4290E+5) [S210]:3101(0.4273E+5)
[S209]:3077(0.4260E+5) [S208]:3071(0.4236E+5) [S207]:3047(0.4202E+5) [S206]:3035(0.4165E+5)
[S205]:3011(0.4165E+5) [S204]:2987(0.4148E+5) [S203]:2963(0.4148E+5) [S202]:2939(0.4143E+5)
[S201]:2927(0.4096E+5) [S200]:2903(0.4060E+5) [S199]:2891(0.4047E+5) [S198]:2879(0.4037E+5)
[S197]:2867(0.4029E+5) [S196]:2855(0.4001E+5) [S195]:2831(0.3966E+5) [S194]:2807(0.3966E+5)
[S193]:2795(0.3881E+5) [S192]:2771(0.3881E+5) [S191]:2759(0.3859E+5) [S190]:2735(0.3847E+5)
...
[S12]:71( 3550.) [S11]:65( 3328.) [S10]:63( 3313.) [S9]:51( 2382.)
[S8]:39( 2130.) [S7]:37( 1716.) [S6]:25( 1316.) [S5]:13( 1198.)
[S4]:11( 1183.) [S3]:5( 532.5123) [S2]:3( 133.1281) [S1]:1( 0.000000)

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

Compatible Grid is 3D
B1 [rlu]= -0.02157 0.01080 0.00000
B2 = 0.01113 -0.98889 0.00000
B3 = 0.000000 0.000000 -0.100000
Grid dimensions : 47 2 10
K lattice UC volume [au]: 0.0022

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

[X]Fermi Level [ev]: 5.160881
[X]VBM / CBm [ev]: 0.000000 3.827933
[X]Electronic Temp. [ev K]: 0.00 0.00
[X]Bosonic Temp. [ev K]: 0.00 0.00
[X]Finite Temperature mode: no
[X]El. density [cm-3]: 0.460E+24
[X]States summary : Full Metallic Empty
0001-0008 0009-0020
[X]Indirect Gaps [ev]: 3.827933 7.491081
[X]Direct Gaps [ev]: 4.28110 11.77818
X BZ K-points : 450

Energy unit is electronVolt [eV]

*X* K [1] : 0.443660 -0.769473 0.000000 ( cc) * Comp.s 1005 * weight 0.0044
0.333000 -0.666670 0.000000 (rlu)
E -14.53497 -14.53463 -8.37542 -8.10412 -7.27105 -7.27090 -0.18608 -0.18199
E 4.62530 4.62846 10.03900 13.09682 13.10315 13.66008 16.64679 17.93340
E 17.93633 17.97821 19.91504 19.91573

*X* K [2] : 0.414083 -0.718174 0.000000 ( cc) * Comp.s 997 * weight 0.01333
0.310800 -0.622225 0.000000 (rlu)
E -14.60 -14.56 -8.362 -8.158 -7.120 -7.106 -.5076 -.8638E-2
E 4.50729 4.85822 10.18222 12.53277 13.42974 13.69294 16.75762 17.02646
E 17.67144 18.87031 20.03790 20.15886

*X* K [3] : 0.384505 -0.666876 0.000000 ( cc) * Comp.s 1003 * weight 0.01333
0.288600 -0.577781 0.000000 (rlu)
E -14.77599 -14.68459 -8.32481 -8.18185 -6.82714 -6.77144 -0.99486 0.00000
E 4.57240 5.21701 10.57283 11.71142 13.64610 13.65393 16.12235 17.07758
E 17.20658 19.29831 20.28318 20.84401

*X* K [4] : 0.354928 -0.615578 0.000000 ( cc) * Comp.s 1003 * weight 0.01333
0.266400 -0.533336 0.000000 (rlu)
E -15.05233 -14.91467 -8.13262 -8.03864 -6.41607 -6.35107 -1.59984 -0.19775
E 4.87289 5.68591 10.84393 11.15047 13.48756 13.78412 15.27221 16.73240
E 17.58564 19.54875 20.32213 20.63192

*X* K [5] : 0.325351 -0.564280 0.000000 ( cc) * Comp.s 1005 * weight 0.01333
0.244200 -0.488891 0.000000 (rlu)
E -15.40657 -15.22427 -7.78335 -7.74611 -5.94734 -5.87671 -2.27259 -0.55165
E 5.39498 6.25193 9.97895 11.86100 13.21459 13.81859 14.48384 16.28926
E 18.25892 19.76075 19.83612 21.08316

*X* K [6] : 0.295773 -0.512982 0.000000 ( cc) * Comp.s 1011 * weight 0.01333
0.222000 -0.444447 0.000000 (rlu)
E -15.80713 -15.58454 -7.33172 -7.29885 -5.45061 -5.37069 -2.94788 -1.00668
E 6.08528 6.87807 9.15079 12.65389 12.84744 13.70173 13.82460 15.89586
E 19.07171 19.46399 19.81623 21.49970

*X* K [7] : 0.266196 -0.461684 0.000000 ( cc) * Comp.s 1013 * weight 0.01333
0.199800 -0.400002 0.000000 (rlu)
E -16.21883 -15.96603 -6.74214 -6.73926 -4.93312 -4.85329 -3.60987 -1.49903
E 6.88660 7.53372 8.39647 12.44206 13.10715 13.46966 13.64006 15.53350
E 19.25940 19.46438 20.00741 21.41341

*X* K [8] : 0.236619 -0.410385 0.000000 ( cc) * Comp.s 1009 * weight 0.01333
0.177600 -0.355557 0.000000 (rlu)
E -16.62498 -16.34474 -6.08652 -6.06773 -4.38575 -4.29429 -4.22608 -1.98731
E 7.69723 7.78227 8.19682 12.06059 12.56250 13.46571 14.23325 15.16468
E 18.66984 19.31984 20.50074 21.04166

*X* K [9] : 0.207041 -0.359087 0.000000 ( cc) * Comp.s 1003 * weight 0.01333
0.155400 -0.311113 0.000000 (rlu)
E -17.00488 -16.70299 -5.37701 -5.32870 -4.78848 -3.83136 -3.73394 -2.44894
E 7.07295 8.72122 8.85275 11.72630 12.10820 13.26054 14.76872 14.86886
E 17.61173 19.36154 19.72674 22.14878

*X* K [10] : 0.177464 -0.307789 0.000000 ( cc) * Comp.s 989 * weight 0.01333
0.133200 -0.266668 0.000000 (rlu)
E -17.35002 -17.02510 -5.27726 -4.60022 -4.53147 -3.28703 -3.19208 -2.87331
E 6.52197 9.42673 9.67741 11.46549 11.75189 13.03181 14.31427 15.35965
E 16.46443 18.25997 20.51615 23.27427

*X* K [11] : 0.147887 -0.256491 0.000000 ( cc) * Comp.s 993 * weight 0.01333
0.111000 -0.222223 0.000000 (rlu)
E -17.65494 -17.31376 -5.70554 -3.83944 -3.78684 -3.24863 -2.78299 -2.71882
E 6.03249 9.92634 10.60258 11.28503 11.49130 12.75381 13.77390 15.27663
E 15.74874 17.20875 21.62936 23.55854

*X* K [12] : 0.118309 -0.205193 0.000000 ( cc) * Comp.s 989 * weight 0.01333
0.08880 -0.177779 0.000000 (rlu)
E -17.90958 -17.55413 -6.05916 -3.56457 -3.09426 -3.03419 -2.31207 -2.26582
E 5.61514 10.27644 11.19831 11.34258 11.44890 12.46949 13.18831 14.18203
E 16.09915 16.31730 22.97818 23.49720

*X* K [13] : 0.08873 -0.153894 0.000000 ( cc) * Comp.s 1005 * weight 0.01333
0.06660 -0.133334 0.000000 (rlu)
E -18.11254 -17.74810 -6.36588 -3.84210 -2.42046 -2.41826 -1.92325 -1.88969
E 5.27199 10.46961 11.16639 11.28678 12.14151 12.14633 12.56001 13.24297
E 15.59455 16.42353 23.30838 24.47775

*X* K [14] : 0.05915 -0.102596 0.000000 ( cc) * Comp.s 1005 * weight 0.01333
0.04440 -0.08889 0.000000 (rlu)
E -18.25820 -17.88635 -6.57446 -4.02138 -1.89456 -1.86067 -1.60506 -1.60112
E 5.00937 10.60472 11.21869 11.31668 11.78312 12.00834 12.56721 12.70095
E 15.06044 16.70696 23.07604 24.90555

*X* K [15] : 0.02958 -0.05130 0.000000 ( cc) * Comp.s 1009 * weight 0.01333
0.02220 -0.04444 0.000000 (rlu)
E -18.34652 -17.97155 -6.69750 -4.13118 -1.52742 -1.52550 -1.42725 -1.42502
E 4.84011 10.67280 11.27401 11.40621 11.45750 11.63559 12.15712 13.05466
E 14.71755 16.89825 22.89074 24.67785

*X* K [16] : 0.000000 0.000000 0.000000 ( cc) * Comp.s 997 * weight 0.0022
0.000000 0.000000 0.000000 (rlu)
E -18.37408 -17.99793 -6.73546 -4.16314 -1.34977 -1.34976 -1.34648 -1.34647
E 4.78235 10.71411 11.31163 11.31164 11.50492 11.50493 12.00351 13.18128
E 14.59892 16.97593 22.82083 24.59724

*X* K [17] : 0.04441 -0.02564 0.000000 ( cc) * Comp.s 1011 * weight 0.01333
0.03333 -0.03333 0.000000 (rlu)
E -18.35415 -17.97885 -6.70790 -4.14061 -1.49800 -1.48788 -1.44127 -1.40899
E 4.82522 10.67796 11.27684 11.41039 11.44045 11.59843 12.11965 13.08323
E 14.68732 16.91512 22.87358 24.65788

*X* K [18] : 0.08882 -0.05128 0.000000 ( cc) * Comp.s 1009 * weight 0.01333
0.06667 -0.06667 0.000000 (rlu)
E -18.28795 -17.91506 -6.61562 -4.05826 -1.78067 -1.75557 -1.57081 -1.54567
E 4.95372 10.62781 11.18057 11.36601 11.70916 11.89726 12.41676 12.81552
E 14.94676 16.76862 23.01803 24.83220

*X* K [19] : 0.133231 -0.07692 0.000000 ( cc) * Comp.s 1007 * weight 0.01333
0.100000 -0.100000 0.000000 (rlu)
E -18.17874 -17.80916 -6.44441 -3.92395 -2.21099 -2.19793 -1.79361 -1.76291
E 5.15428 10.55544 11.01625 11.32828 12.17815 12.37745 12.38513 12.82918
E 15.34512 16.54636 23.21254 25.08830

*X* K [20] : 0.177642 -0.102561 0.000000 ( cc) * Comp.s 1006 * weight 0.01333
0.133333 -0.133333 0.000000 (rlu)
E -18.02627 -17.66659 -6.23861 -3.72708 -2.79140 -2.76699 -2.02894 -2.01720
E 5.41411 10.38021 10.83639 11.28048 11.81800 12.84015 13.00926 13.30923
E 15.84801 16.28145 23.38905 24.13935

*X* K [21] : 0.222052 -0.128202 0.000000 ( cc) * Comp.s 996 * weight 0.01333
0.166667 -0.166667 0.000000 (rlu)
E -17.83177 -17.48205 -5.96523 -3.47545 -3.44763 -3.37079 -2.31069 -2.30964
E 5.72519 10.11900 10.65429 11.16208 11.24829 13.62216 13.78502 13.85643
E 16.00689 16.43500 23.08717 23.45803

*X* K [22] : 0.266463 -0.153842 0.000000 ( cc) * Comp.s 990 * weight 0.01333
0.200000 -0.200000 0.000000 (rlu)
E -17.59914 -17.26066 -5.63487 -4.17596 -4.06196 -3.18659 -2.61627 -2.58306
E 6.07868 9.76101 10.40320 10.46686 11.20686 14.41749 14.50879 14.70845
E 15.75535 17.06160 22.16844 23.31436

*X* K [23] : 0.310873 -0.179483 0.000000 ( cc) * Comp.s 982 * weight 0.01333
0.233333 -0.233333 0.000000 (rlu)
E -17.32985 -17.00758 -5.25633 -4.92080 -4.80439 -2.90730 -2.86297 -2.83713
E 6.47084 9.20037 9.67765 10.29274 11.18198 14.95047 15.51294 15.54511
E 15.68697 17.72899 21.39060 22.90542

*X* K [24] : 0.355283 -0.205123 0.000000 ( cc) * Comp.s 992 * weight 0.01333
0.266667 -0.266667 0.000000 (rlu)
E -17.03290 -16.72750 -5.69090 -5.58205 -4.82486 -3.23954 -3.15856 -2.47476
E 6.88912 8.40309 9.03497 10.12965 11.16294 15.38070 15.38294 16.54686
E 16.71916 18.36581 20.74690 22.32822

*X* K [25] : 0.399694 -0.230763 0.000000 ( cc) * Comp.s 998 * weight 0.01333
0.300000 -0.300000 0.000000 (rlu)
E -16.71108 -16.42476 -6.42246 -6.34372 -4.34919 -3.51221 -3.42994 -2.08472
E 7.33004 7.51286 8.39590 9.98283 11.17161 15.26173 15.66269 17.61334
E 17.78528 19.00442 20.23983 21.77859

*X* K [26] : 0.444104 -0.256404 0.000000 ( cc) * Comp.s 1004 * weight 0.01333
0.333333 -0.333333 0.000000 (rlu)
E -16.37447 -16.11117 -7.15104 -7.04490 -3.82715 -3.76080 -3.68833 -1.67497
E 6.61789 7.76821 7.78489 9.85701 11.21922 15.17651 15.67141 18.67944
E 18.86095 19.62107 19.85659 21.41470

*X* K [27] : 0.488515 -0.282044 0.000000 ( cc) * Comp.s 1008 * weight 0.01333
0.366667 -0.366667 0.000000 (rlu)
E -16.03319 -15.79954 -7.79924 -7.69295 -3.96647 -3.89481 -3.28895 -1.27739
E 5.75636 7.14257 8.22661 9.75334 11.31982 15.10932 15.42702 19.56834
E 19.70066 19.87996 20.19651 21.32022

*X* K [28] : 0.532925 -0.307684 0.000000 ( cc) * Comp.s 1004 * weight 0.01333
0.400000 -0.400000 0.000000 (rlu)
E -15.70948 -15.51189 -8.34729 -8.21864 -4.13771 -4.05268 -2.74483 -0.91220
E 4.99221 6.54524 8.62448 9.67449 11.50630 14.95713 15.05986 19.37073
E 20.62993 20.74127 20.81973 21.45437

*X* K [29] : 0.577335 -0.333325 0.000000 ( cc) * Comp.s 1014 * weight 0.01333
0.433333 -0.433333 0.000000 (rlu)
E -15.43600 -15.27780 -8.79604 -8.68395 -4.26001 -4.17184 -2.24648 -0.65531
E 4.37478 6.04484 8.92271 9.61374 11.78662 14.35862 15.01906 19.23725
E 21.07523 21.27945 21.37620 21.57807

*X* K [30] : 0.621746 -0.358965 0.000000 ( cc) * Comp.s 1010 * weight 0.01333
0.466667 -0.466667 0.000000 (rlu)
E -15.23753 -15.12345 -9.05216 -8.97101 -4.33299 -4.20589 -1.87755 -0.50664
E 3.96738 5.70184 9.11273 9.57830 12.15685 13.79574 14.99516 19.14467
E 21.17461 21.32307 21.86419 21.91474

*X* K [31] : 0.666156 -0.384605 0.000000 ( cc) * Comp.s 1016 * weight 0.0067
0.500000 -0.500000 0.000000 (rlu)
E -15.16741 -15.07796 -9.15934 -9.07992 -4.35850 -4.25393 -1.73594 -0.46192
E 3.82793 5.58933 9.17333 9.57138 12.38640 13.48830 14.97963 19.11702
E 21.13907 21.41231 21.93709 22.00723

*X* K [32] : 0.651323 -0.410263 0.000000 ( cc) * Comp.s 1008 * weight 0.01333
0.488867 -0.511111 0.000000 (rlu)
E -15.16151 -15.07038 -9.15323 -9.07264 -4.38148 -4.27587 -1.68993 -0.44545
E 3.83565 5.59021 9.21452 9.61706 12.39345 13.50243 14.90422 19.14062
E 21.19765 21.39608 21.70118 22.25635

*X* K [33] : 0.636490 -0.435921 0.000000 ( cc) * Comp.s 1010 * weight 0.01333
0.477733 -0.522223 0.000000 (rlu)
E -15.14479 -15.05652 -9.12675 -9.04568 -4.47312 -4.37814 -1.68197 -0.43303
E 3.85276 5.55355 9.33359 9.74796 12.42024 13.53961 14.65886 19.09738
E 21.34876 21.35505 21.40812 22.24088

*X* K [34] : 0.621657 -0.461579 0.000000 ( cc) * Comp.s 1014 * weight 0.01333
0.466600 -0.533334 0.000000 (rlu)
E -15.12139 -15.03324 -9.11241 -9.01947 -4.61823 -4.52245 -1.63981 -0.41056
E 3.88166 5.53736 9.52536 9.96221 12.44436 13.60930 14.29635 19.03957
E 21.07954 21.25281 21.57300 21.84973

*X* K [35] : 0.606824 -0.487237 0.000000 ( cc) * Comp.s 1014 * weight 0.01333
0.455467 -0.544445 0.000000 (rlu)
E -15.08798 -15.00118 -9.07527 -8.97991 -4.80961 -4.71234 -1.58017 -0.37476
E 3.92131 5.51545 9.78140 10.25566 12.49050 13.71364 13.85287 18.93678
E 20.74616 21.13988 21.46499 21.81047

*X* K [36] : 0.591991 -0.512894 0.000000 ( cc) * Comp.s 1008 * weight 0.01333
0.444333 -0.555557 0.000000 (rlu)
E -15.04419 -14.95974 -9.01908 -8.92717 -5.03078 -4.93211 -1.50284 -0.32259
E 3.97072 5.48727 10.09048 10.61556 12.55566 13.36303 13.85559 18.77186
E 20.40486 21.01955 21.15725 21.87752

*X* K [37] : 0.577158 -0.538552 0.000000 ( cc) * Comp.s 1004 * weight 0.01333
0.433200 -0.566668 0.000000 (rlu)
E -14.99491 -14.91124 -8.96151 -8.86353 -5.28151 -5.19223 -1.39701 -0.27233
E 4.02738 5.46685 10.43628 11.02762 12.62525 12.85383 14.03909 18.54338
E 20.05317 20.88165 20.95608 21.64330

*X* K [38] : 0.562325 -0.564210 0.000000 ( cc) * Comp.s 996 * weight 0.01333
0.422067 -0.577779 0.000000 (rlu)
E -14.93805 -14.85761 -8.88768 -8.78182 -5.52135 -5.47340 -1.28695 -0.20384
E 4.09074 5.41693 10.80052 11.47960 12.34647 12.71293 14.26991 18.25311
E 19.71253 20.73063 20.86060 21.38259

*X* K [39] : 0.547492 -0.589868 0.000000 ( cc) * Comp.s 996 * weight 0.01333
0.410933 -0.588891 0.000000 (rlu)
E -14.87777 -14.80150 -8.81202 -8.69995 -5.81742 -5.76735 -1.16692 -0.14905
E 4.15660 5.35289 11.17185 11.86020 11.95181 12.80159 14.55266 17.93864
E 19.34475 20.57450 20.84688 21.05279

*X* K [40] : 0.532659 -0.615526 0.000000 ( cc) * Comp.s 996 * weight 0.01333
0.399800 -0.600002 0.000000 (rlu)
E -14.81454 -14.74351 -8.72887 -8.60900 -6.11475 -6.06459 -1.03473 -0.09729
E 4.22364 5.27589 11.40918 11.53292 12.42204 12.89748 14.89532 17.62861
E 18.98341 20.41015 20.69466 20.89469

*X* K [41] : 0.517825 -0.641183 0.000000 ( cc) * Comp.s 990 * weight 0.01333
0.388667 -0.611113 0.000000 (rlu)
E -14.74966 -14.68571 -8.63497 -8.49408 -6.39849 -6.34519 -0.89053 -0.05278
E 4.28995 5.18597 11.00653 11.87601 12.85545 13.01238 15.30218 17.34427
E 18.66235 20.19764 20.38345 20.98891

*X* K [42] : 0.502992 -0.666841 0.000000 ( cc) * Comp.s 1000 * weight 0.01333
0.377533 -0.622225 0.000000 (rlu)
E -14.69201 -14.63557 -8.57186 -8.39548 -6.68697 -6.61423 -0.75046 -0.02678
E 4.35248 5.07294 10.66385 12.17518 13.05920 13.23599 15.76502 17.09739
E 18.37381 19.80132 20.19586 20.66382

*X* K [43] : 0.488159 -0.692499 0.000000 ( cc) * Comp.s 1001 * weight 0.01333
0.366400 -0.633336 0.000000 (rlu)
E -14.63374 -14.59186 -8.48753 -8.29650 -6.93392 -6.84153 -0.60808 -0.01569
E 4.41437 4.95263 10.39049 12.46229 13.14921 13.49139 16.29245 16.90043
E 18.15290 19.34992 20.08515 20.36800

*X* K [44] : 0.473326 -0.718157 0.000000 ( cc) * Comp.s 1003 * weight 0.01333
0.355267 -0.644447 0.000000 (rlu)
E -14.58608 -14.55620 -8.41613 -8.20362 -7.11862 -7.06418 -0.45773 -0.03538
E 4.47718 4.83805 10.19357 12.70309 13.20973 13.63770 16.75925 16.83561
E 18.03256 18.89031 19.99155 20.13761

*X* K [45] : 0.458493 -0.743815 0.000000 ( cc) * Comp.s 999 * weight 0.01333
0.344133 -0.655559 0.000000 (rlu)
E -14.55009 -14.53522 -8.36781 -8.12943 -7.22865 -7.20520 -0.30932 -0.08878
E 4.54624 4.72608 10.07656 12.92396 13.21583 13.68168 16.67448 17.40654
E 17.98757 18.42447 19.93464 19.98731

*X* K [46] : 0.443660 -0.769473 0.000000 ( cc) * Comp.s 1005 * weight 0.0044
0.333000 -0.666670 0.000000 (rlu)
E -14.53497 -14.53463 -8.37542 -8.10412 -7.27105 -7.27090 -0.18608 -0.18199
E 4.62530 4.62846 10.03900 13.09682 13.10315 13.66008 16.64679 17.93340
E 17.93633 17.97821 19.91504 19.91573

*X* K [47] : 0.443660 -0.769473 0.05160 ( cc) * Comp.s 1005 * weight 0.0089
0.333000 -0.666670 0.100000 (rlu)
E -14.53482 -14.53451 -8.37021 -8.10936 -7.27197 -7.27183 -0.17319 -0.16928
E 4.59368 4.59672 10.09675 13.17421 13.18033 13.48605 16.75234 17.92734
E 17.93041 17.96776 19.83143 19.83155

*X* K [48] : 0.443660 -0.769473 0.103200 ( cc) * Comp.s 999 * weight 0.0089
0.333000 -0.666670 0.200000 (rlu)
E -14.53365 -14.53338 -8.35050 -8.12451 -7.27308 -7.27296 -0.11677 -0.11333
E 4.52067 4.52339 10.26840 13.05319 13.39165 13.39710 16.99220 17.90884
E 17.91260 17.93624 19.60529 19.60646

*X* K [49] : 0.443660 -0.769473 0.154800 ( cc) * Comp.s 996 * weight 0.0089
0.333000 -0.666670 0.300000 (rlu)
E -14.53175 -14.53156 -8.29745 -8.15850 -7.26783 -7.26777 -0.08463 -0.08206
E 4.41854 4.42061 10.54957 12.50938 13.68489 13.68917 17.26094 17.86152
E 17.87008 17.87779 19.31732 19.31948

*X* K [50] : 0.443660 -0.769473 0.206400 ( cc) * Comp.s 996 * weight 0.0089
0.333000 -0.666670 0.400000 (rlu)
E -14.53381 -14.53370 -8.26026 -8.19270 -7.27401 -7.27397 -0.04107 -0.03973
E 4.33479 4.33585 10.93077 11.93589 13.93105 13.93347 17.48599 17.77171
E 17.82295 17.82462 19.07920 19.08091

*X* K [51] : 0.443660 -0.769473 0.258000 ( cc) * Comp.s 1002 * weight 0.0044
0.333000 -0.666670 0.500000 (rlu)
E -14.53468 -14.53464 -8.22911 -8.22909 -7.27713 -7.27712 -0.05011 -0.05005
E 4.30237 4.30239 11.39926 11.39926 14.02262 14.02264 17.64776 17.64778
E 17.79169 17.79169 18.98659 18.98661

*X* K [52] : 0.414083 -0.718174 0.258000 ( cc) * Comp.s 1008 * weight 0.01333
0.310800 -0.622225 0.500000 (rlu)
E -14.58346 -14.58341 -8.28042 -8.28040 -7.13525 -7.13524 -0.14692 -0.14686
E 4.37296 4.37297 11.47845 11.47845 13.91570 13.91571 16.95875 16.95875
E 18.11380 18.11380 19.29139 19.29140

*X* K [53] : 0.384505 -0.666876 0.258000 ( cc) * Comp.s 990 * weight 0.01333
0.288600 -0.577781 0.500000 (rlu)
E -14.72807 -14.72802 -8.24022 -8.24020 -6.79221 -6.79220 -0.41036 -0.41031
E 4.62775 4.62776 11.66850 11.66851 13.73065 13.73066 16.21526 16.21526
E 18.00515 18.00516 19.98144 19.98145

*X* K [54] : 0.354928 -0.615578 0.258000 ( cc) * Comp.s 992 * weight 0.01333
0.266400 -0.533336 0.500000 (rlu)
E -14.97973 -14.97969 -8.08612 -8.08610 -6.37504 -6.37502 -0.86151 -0.86147
E 5.05126 5.05127 11.82307 11.82307 13.52487 13.52489 15.55356 15.55356
E 17.77579 17.77580 20.58032 20.58033

*X* K [55] : 0.325351 -0.564280 0.258000 ( cc) * Comp.s 1004 * weight 0.01333
0.244200 -0.488891 0.500000 (rlu)
E -15.31519 -15.31515 -7.78102 -7.78100 -5.92509 -5.92507 -1.42385 -1.42381
E 5.61375 5.61375 11.75765 11.75766 13.36670 13.36671 15.09787 15.09787
E 17.59214 17.59215 20.98694 20.98695

*X* K [56] : 0.295773 -0.512982 0.258000 ( cc) * Comp.s 1006 * weight 0.01333
0.222000 -0.444447 0.500000 (rlu)
E -15.69504 -15.69501 -7.31326 -7.31323 -5.42463 -5.42460 -2.02926 -2.02923
E 6.27271 6.27271 11.47655 11.47656 13.14189 13.14190 14.96891 14.96892
E 17.57989 17.57989 21.08362 21.08364

*X* K [57] : 0.266196 -0.461684 0.258000 ( cc) * Comp.s 1004 * weight 0.01333
0.199800 -0.400002 0.500000 (rlu)
E -16.09251 -16.09247 -6.74567 -6.74565 -4.89062 -4.89060 -2.62060 -2.62057
E 6.97642 6.97644 11.12111 11.12113 12.77301 12.77302 14.99896 14.99896
E 17.87105 17.87105 20.68730 20.68732

*X* K [58] : 0.236619 -0.410385 0.258000 ( cc) * Comp.s 1002 * weight 0.01333
0.177600 -0.355557 0.500000 (rlu)
E -16.48540 -16.48536 -6.08570 -6.08567 -4.34459 -4.34457 -3.18636 -3.18634
E 7.62942 7.62944 10.82083 10.82085 12.36586 12.36587 14.93293 14.93293
E 18.49225 18.49225 19.92569 19.92570

*X* K [59] : 0.207041 -0.359087 0.258000 ( cc) * Comp.s 1006 * weight 0.01333
0.155400 -0.311113 0.500000 (rlu)
E -16.85756 -16.85752 -5.37873 -5.37870 -3.85612 -3.85611 -3.66316 -3.66315
E 8.11503 8.11505 10.70900 10.70901 11.99910 11.99911 14.70937 14.70937
E 18.69925 18.69926 19.66989 19.66990

*X* K [60] : 0.177464 -0.307789 0.258000 ( cc) * Comp.s 1006 * weight 0.01333
0.133200 -0.266668 0.500000 (rlu)
E -17.19617 -17.19613 -4.67506 -4.67504 -4.14403 -4.14401 -3.26034 -3.26031
E 8.30539 8.30541 10.89506 10.89507 11.71582 11.71582 14.34844 14.34844
E 17.78341 17.78342 20.72554 20.72554

*X* K [61] : 0.147887 -0.256491 0.258000 ( cc) * Comp.s 1006 * weight 0.01333
0.111000 -0.222223 0.500000 (rlu)
E -17.49174 -17.49171 -4.68592 -4.68590 -3.78262 -3.78259 -2.75322 -2.75319
E 8.24495 8.24497 11.23489 11.23489 11.60976 11.60976 13.86042 13.86042
E 16.90017 16.90018 21.97589 21.97589

*X* K [62] : 0.118309 -0.205193 0.258000 ( cc) * Comp.s 998 * weight 0.01333
0.08880 -0.177779 0.500000 (rlu)
E -17.73960 -17.73957 -4.99822 -4.99820 -3.05820 -3.05816 -2.28299 -2.28296
E 8.06972 8.06973 11.29935 11.29935 11.93643 11.93643 13.27797 13.27798
E 16.22775 16.22776 23.26148 23.26148

*X* K [63] : 0.08873 -0.153894 0.258000 ( cc) * Comp.s 1002 * weight 0.01333
0.06660 -0.133334 0.500000 (rlu)
E -17.93680 -17.93677 -5.26535 -5.26533 -2.39835 -2.39831 -1.90515 -1.90512
E 7.86309 7.86310 11.28889 11.28890 12.20287 12.20287 12.74176 12.74176
E 15.78268 15.78269 24.36922 24.36922

*X* K [64] : 0.05915 -0.102596 0.258000 ( cc) * Comp.s 1010 * weight 0.01333
0.04440 -0.08889 0.500000 (rlu)
E -18.08019 -18.08016 -5.45910 -5.45908 -1.87540 -1.87536 -1.62964 -1.62960
E 7.68135 7.68135 11.32309 11.32309 11.90118 11.90119 12.70778 12.70778
E 15.53838 15.53839 24.80105 24.80105

*X* K [65] : 0.02958 -0.05130 0.258000 ( cc) * Comp.s 1002 * weight 0.01333
0.02220 -0.04444 0.500000 (rlu)
E -18.16473 -18.16470 -5.56508 -5.56506 -1.49166 -1.49162 -1.44072 -1.44069
E 7.56296 7.56296 11.38449 11.38450 11.53650 11.53651 12.81289 12.81290
E 15.44816 15.44818 24.72913 24.72913

*X* K [66] : 0.000000 0.000000 0.258000 ( cc) * Comp.s 1008 * weight 0.0022
0.000000 0.000000 0.500000 (rlu)
E -18.19461 -18.19458 -5.60644 -5.60642 -1.38560 -1.38559 -1.38557 -1.38556
E 7.51738 7.51738 11.40097 11.40098 11.40098 11.40099 12.82085 12.82086
E 15.42908 15.42909 24.66909 24.66909

*X* K [67] : 0.04441 -0.02564 0.258000 ( cc) * Comp.s 1002 * weight 0.01333
0.03333 -0.03333 0.500000 (rlu)
E -18.17181 -18.17178 -5.57290 -5.57288 -1.46427 -1.46423 -1.42883 -1.42879
E 7.55236 7.55236 11.39206 11.39207 11.50511 11.50511 12.81650 12.81651
E 15.44273 15.44274 24.71561 24.71562

*X* K [68] : 0.08882 -0.05128 0.258000 ( cc) * Comp.s 1010 * weight 0.01333
0.06667 -0.06667 0.500000 (rlu)
E -18.10858 -18.10855 -5.49740 -5.49738 -1.77227 -1.77223 -1.54949 -1.54945
E 7.64056 7.64056 11.32344 11.32345 11.81019 11.81019 12.72838 12.72839
E 15.50075 15.50076 24.80051 24.80051

*X* K [69] : 0.133231 -0.07692 0.258000 ( cc) * Comp.s 1004 * weight 0.01333
0.100000 -0.100000 0.500000 (rlu)
E -18.00126 -18.00123 -5.35671 -5.35669 -2.17850 -2.17846 -1.74875 -1.74871
E 7.78081 7.78081 11.23963 11.23963 12.28529 12.28529 12.59086 12.59087
E 15.65598 15.65599 24.67414 24.67414

*X* K [70] : 0.177642 -0.102561 0.258000 ( cc) * Comp.s 1008 * weight 0.01333
0.133333 -0.133333 0.500000 (rlu)
E -17.85358 -17.85355 -5.15682 -5.15680 -2.74916 -2.74913 -2.03003 -2.02999
E 7.93892 7.93892 11.11524 11.11524 12.34911 12.34911 12.92282 12.92282
E 15.91592 15.91593 24.03667 24.03667

*X* K [71] : 0.222052 -0.128202 0.258000 ( cc) * Comp.s 1004 * weight 0.01333
0.166667 -0.166667 0.500000 (rlu)
E -17.66409 -17.66406 -4.90652 -4.90650 -3.39618 -3.39614 -2.30800 -2.30796
E 8.09422 8.09423 10.93090 10.93091 12.05654 12.05654 13.71142 13.71143
E 16.28754 16.28756 23.15565 23.15565

*X* K [72] : 0.266463 -0.153842 0.258000 ( cc) * Comp.s 1010 * weight 0.01333
0.200000 -0.200000 0.500000 (rlu)
E -17.43840 -17.43837 -4.64734 -4.64733 -4.08060 -4.08058 -2.62217 -2.62213
E 8.19412 8.19413 10.63708 10.63708 11.82547 11.82548 14.59247 14.59247
E 16.71579 16.71581 22.26249 22.26249

*X* K [73] : 0.310873 -0.179483 0.258000 ( cc) * Comp.s 994 * weight 0.01333
0.233333 -0.233333 0.500000 (rlu)
E -17.17501 -17.17498 -4.93148 -4.93146 -4.14498 -4.14496 -2.89179 -2.89176
E 8.20556 8.20558 10.26079 10.26079 11.74673 11.74674 15.58461 15.58461
E 17.18716 17.18718 21.45279 21.45279

*X* K [74] : 0.355283 -0.205123 0.258000 ( cc) * Comp.s 992 * weight 0.01333
0.266667 -0.266667 0.500000 (rlu)
E -16.88533 -16.88529 -5.65443 -5.65441 -3.76206 -3.76204 -3.18509 -3.18506
E 7.99180 7.99182 9.92722 9.92723 11.79158 11.79159 16.61882 16.61882
E 17.62245 17.62246 20.76467 20.76468

*X* K [75] : 0.399694 -0.230763 0.258000 ( cc) * Comp.s 996 * weight 0.01333
0.300000 -0.300000 0.500000 (rlu)
E -16.57130 -16.57127 -6.40026 -6.40024 -3.45619 -3.45616 -3.32156 -3.32153
E 7.52680 7.52682 9.73512 9.73513 11.94276 11.94277 17.68120 17.68121
E 17.91109 17.91110 20.26598 20.26598

*X* K [76] : 0.444104 -0.256404 0.258000 ( cc) * Comp.s 998 * weight 0.01333
0.333333 -0.333333 0.500000 (rlu)
E -16.24479 -16.24476 -7.10987 -7.10984 -3.69585 -3.69582 -2.84206 -2.84203
E 6.89499 6.89501 9.65437 9.65437 12.18622 12.18622 17.94006 17.94007
E 18.74209 18.74210 20.05209 20.05209

*X* K [77] : 0.488515 -0.282044 0.258000 ( cc) * Comp.s 1002 * weight 0.01333
0.366667 -0.366667 0.500000 (rlu)
E -15.91865 -15.91861 -7.74662 -7.74660 -3.90801 -3.90798 -2.35487 -2.35484
E 6.19176 6.19177 9.62351 9.62351 12.47848 12.47848 17.72675 17.72676
E 19.75562 19.75563 20.06866 20.06866

*X* K [78] : 0.532925 -0.307684 0.258000 ( cc) * Comp.s 1010 * weight 0.01333
0.400000 -0.400000 0.500000 (rlu)
E -15.61387 -15.61383 -8.31604 -8.31602 -4.08127 -4.08125 -1.88837 -1.88833
E 5.51261 5.51261 9.60511 9.60511 12.79564 12.79564 17.37611 17.37612
E 20.18040 20.18042 20.66504 20.66505

*X* K [79] : 0.577335 -0.333325 0.258000 ( cc) * Comp.s 1002 * weight 0.01333
0.433333 -0.433333 0.500000 (rlu)
E -15.35563 -15.35559 -8.73518 -8.73517 -4.20296 -4.20293 -1.45543 -1.45539
E 4.94145 4.94145 9.59752 9.59752 13.11185 13.11185 17.03546 17.03547
E 20.30816 20.30817 21.36692 21.36694

*X* K [80] : 0.621746 -0.358965 0.258000 ( cc) * Comp.s 994 * weight 0.01333
0.466667 -0.466667 0.500000 (rlu)
E -15.17889 -15.17885 -9.02014 -9.02012 -4.26048 -4.26045 -1.12973 -1.12969
E 4.53835 4.53835 9.59206 9.59206 13.36058 13.36058 16.78022 16.78023
E 20.36849 20.36850 21.77046 21.77047

*X* K [81] : 0.666156 -0.384605 0.258000 ( cc) * Comp.s 992 * weight 0.0067
0.500000 -0.500000 0.500000 (rlu)
E -15.11632 -15.11628 -9.11445 -9.11444 -4.28427 -4.28425 -1.01447 -1.01443
E 4.39145 4.39145 9.59095 9.59095 13.45753 13.45753 16.68429 16.68430
E 20.38800 20.38801 21.88372 21.88373

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

[RD./SAVE//ndb.kindx]---------------------------------------
Fragmentation :no
Polarization last K : 81
QP states : 1 81
X grid is uniform :no
BS scattering :no
COLL scattering :no
- S/N 003873 -------------------------- v.04.04.00 r.00148 -

IBZ Q-points : 1
BZ Q-points : 1

Q [00001] : 0.00 0.00 0.00 (iku) * weight 1.000000

Q [00001] : 0.00 0.00 0.00 (cc ) * weight 1.000000

[04] Timing Overview
====================

Routines: global (Only MASTER cpu here)
io_WF : 0.00s CPU
io_GROT : 0.00s CPU ( 2 calls, 0.000 millisec avg)
io_QINDX : 0.00s CPU ( 2 calls, 0.000 millisec avg)
io_COL_CUT : 0.00s CPU
io_Double_Grid : 0.00s CPU
io_HF : 0.00s CPU
io_DIPOLES : 0.00s CPU
io_KB_pwscf : 0.00s CPU
io_KB_abinit : 0.00s CPU
io_X : 0.00s CPU ( 4 calls, 0.000 millisec avg)
io_BS : 0.00s CPU

[05] Game Over & Game summary
=============================

11/07/2019 at 15:27 YAMBO @ soumyadeep-HP [start]
11/07/2019 at 15:27 [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 : yambo.in
| setup # [R INI] Initialization
| BoseTemp= 0.000000 eV # Bosonic Temperature
soumyadeepghosh35
 
Posts: 5
Joined: Tue Jun 04, 2019 11:54 am

Re: Error during running Hartree-Fock example for h-BN

Postby Daniele Varsano » Thu Nov 07, 2019 11:10 am

The problem is related to this:
Code: Select all
X grid is uniform :no

You should check your QE ground state file: be sure you used the force_symmorphic keyword set to .true.
The problem can also arise in hexagonal cells (as yours) when using shifted k point grid (this problem has been solved but I'm not sure the
bugfix has already entered in the actual release).

In order to attach files, you need to rename them with an allowed suffix (e.g. .txt) and post it.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
User avatar
Daniele Varsano
 
Posts: 2086
Joined: Tue Mar 17, 2009 2:23 pm

Re: Error during running Hartree-Fock example for h-BN

Postby soumyadeepghosh35 » Thu Nov 07, 2019 11:53 am

In DFT calculations using PWSCF I use force_symmorphic=.true. (scf,nscf,bands)

I am using the latest version 4.4.0 of YAMBO, so bug may not be fixed. If it is not, how should I learn about the code, no one in my institute use YAMBO?

regards
Soumyadeep
Soumyadeep Ghosh,
Senior Research Fellow,
HBNI-RRCAT, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35@gmail.com, soumyadeep@rrcat.gov.in
soumyadeepghosh35
 
Posts: 5
Joined: Tue Jun 04, 2019 11:54 am

Re: Error during running Hartree-Fock example for h-BN

Postby Daniele Varsano » Thu Nov 07, 2019 12:01 pm

Dear Soumyadeep,
there is not any bug.
You can use the tutorial databases:
http://www.yambo-code.org/wiki/index.ph ... ials#Files

or produce them by yourself by using a gamma centered grid in QE nscf file e.g.:
Code: Select all
K_POINTS {automatic}
Nkx  Nky Nkz  0 0 0


Note that you need to run p2y frmo an nscf run and not from a band run.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
User avatar
Daniele Varsano
 
Posts: 2086
Joined: Tue Mar 17, 2009 2:23 pm

Re: Error during running Hartree-Fock example for h-BN

Postby soumyadeepghosh35 » Thu Nov 07, 2019 1:13 pm

Thank you very much for your suggestion, problem solved. My mistake was running p2y from band run not nscf.
Soumyadeep Ghosh,
Senior Research Fellow,
HBNI-RRCAT, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35@gmail.com, soumyadeep@rrcat.gov.in
soumyadeepghosh35
 
Posts: 5
Joined: Tue Jun 04, 2019 11:54 am


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