Yambo Community Forum

Posted: **Sat Feb 27, 2016 6:43 pm**

Hi
Dear Developers
I have done DFT calculations with "nbnd=200" and runed GW level, but At the end of the GW calculation yambo not created a text file o.qp.
I run the same input with yambo-4.0.1and the same system(8 cpus) without any error!!
Please help to me.
Best regards

Posted: **Sat Feb 27, 2016 7:17 pm**

Dear Davood,
can you please also post the report file?
Any from the input and log file I can see that:
1. The parallel structure it is not recognized: Try to remove the commas as:
SE_ROLEs= "q qp b"
or substitute them with a dot:
SE_ROLEs= "q.qp.b"

2. You are using a Cutoff geometry, but this is not activated as the rim_cut runlevel is missing:
you need to add it in the input file or activate it with "-r" when building the input.

These two issues most probably are not related with your problem, anyway. Please post the report file.

Best,
Daniele

Posted: **Sat Feb 27, 2016 8:02 pm**

Dear Daniele,
Thank you for your response.
1-I created input file of GW(./yambo -V all -i -c -r -g n -p p -b -F GW.in). but?

./yambo: invalid option -- r
This is yambo 4.0.2 rev.90
Usage: yambo -h -H -J <opt> -V -F <opt> -I <opt> -O <opt> -C <opt> -N -D -S -M -i -o <opt> -k <opt> -y <opt> -c -x -d -b -p <opt> -g <opt> -l -a
2-file of r_em1d_ppa_HF_and_locXC_gw0 :

------------------------------------------------------------------
::: ::: ::: :::: :::: ::::::::: ::::::::
:+: :+: :+: :+: +:+:+: :+:+:+ :+: :+: :+: :+:
+:+ +:+ +:+ +:+ +:+ +:+:+ +:+ +:+ +:+ +:+ +:+
+#++: +#++:++#++: +#+ +:+ +#+ +#++:++#+ +#+ +:+
+#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+
#+# #+# #+# #+# #+# #+# #+# #+# #+#
### ### ### ### ### ######### ########

GPL Version 4.0.2 Revision 90
MPI Build
http://www.yambo-code.org

02/27/2016 at 20:44 YAMBO @ pc

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

* CPU-Threads :8(CPU)-1(threads)-1(threads@X)-1(threads@DIP)-1(threads@SE)-1(threads@RT)-1(threads@K)
* CPU-Threads :X_all_q(environment)-2 2 2 1(CPUs)-q,k,c,v(ROLEs)
* CPU-Threads :SE(environment)-1 8 1(CPUs)-q,qp,b(ROLEs)
* MPI CPU : 1
* THREADS (max): 1
* THREADS TOT(max): 8
* I/O NODES : 1
* Fragmented WFs :yes

CORE databases in .
Additional I/O in .
Communications in .
Input file is GW1.in
Report file is ./r_em1d_ppa_HF_and_locXC_gw0
Log files in ./LOG

[RD./SAVE//ns.db1]------------------------------------------
Bands : 200
K-points : 91
G-vectors [RL space]: 267051
Components [wavefunctions]: 11834
Symmetries [spatial+T-rev]: 4
Spinor components : 1
Spin polarizations : 1
Temperature [ev]: 0.000000
Electrons : 18.00000
WF G-vectors : 14603
Max atoms/species : 2
No. of atom species : 3
Magnetic symmetries : no
- S/N 000523 --------------------------- v.04.00.02 r.0090 -

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

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

Unit cell is HCP

... containing 2Al2N2H atoms

... with scaling factors [a.u.]: 5.75928 4.98768 34.01507

Direct Lattice(DL) unit cell [iru / cc(a.u.)]
A1 = 1.000000 0.000000 0.000000 5.759278 0.000000 0.000000
A2 =-0.500000 1.000000 0.000000 -2.879639 4.987681 0.000000
A3 = 0.000000 0.000000 1.000000 0.000000 0.000000 34.01507

DL volume [au]: 977.0978

Reciprocal Lattice(RL) unit cell [iku / cc]
B1 = 1.000000 0.500000 0.000000 1.090968 0.629870 -0.000000
B2 = 0.000000 1.000000 0.000000 0.000000 1.259741 0.000000
B3 = 0.000000 0.000000 1.000000 0.000000 -0.000000 0.184718

[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

[SYMs] Time-reversal derived K-space symmetries: 3 4
[SYMs] Spatial inversion 3 is NOT a symmetry
[SYMs] Group table built correctly

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

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

[S11712]:267051(0.3199E+6) [S11711]:267003(0.3199E+6) [S11710]:266979(0.3199E+6) [S11709]:266931(0.
[S11708]:266907(0.3199E+6) [S11707]:266883(0.3199E+6) [S11706]:266859(0.3199E+6) [S11705]:266835(0.
[S11704]:266811(0.3198E+6) [S11703]:266799(0.3198E+6) [S11702]:266751(0.3198E+6) [S11701]:266739(0.
[S11700]:266715(0.3198E+6) [S11699]:266667(0.3198E+6) [S11698]:266643(0.3198E+6) [S11697]:266619(0.
[S11696]:266595(0.3197E+6) [S11695]:266547(0.3197E+6) [S11694]:266523(0.3197E+6) [S11693]:266499(0.
[S11692]:266487(0.3196E+6) [S11691]:266463(0.3196E+6) [S11690]:266451(0.3195E+6) [S11689]:266403(0.
[S11688]:266379(0.3195E+6) [S11687]:266355(0.3195E+6) [S11686]:266307(0.3195E+6) [S11685]:266283(0.
...
[S12]:57( 947.0163) [S11]:45( 861.7148) [S10]:33( 835.9556) [S9]:31( 810.5339)
[S8]:19( 793.4735) [S7]:13( 614.1714) [S6]:11( 426.5079) [S5]:9( 272.9651)
[S4]:7( 153.5428) [S3]:5( 68.24127) [S2]:3( 17.06032) [S1]:1( 0.000000)

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

Compatible Grid is 2D
B1 [rlu]= 0.00000 -0.05556 0.00000
B2 =0.5556E-1 -.1863E-8 0.000
Grid dimensions : 18 18
K lattice UC volume [au]:0.7835E-3

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

Fermi Level [ev]: -1.041509
VBM / CBm [ev]: 0.000000 1.370955
Electronic Temp. [ev K]: 0.00 0.00
Bosonic Temp. [ev K]: 0.00 0.00
El. density [cm-3]: 0.124E+24
States summary : Full Metallic Empty
0001-0009 0010-0200
Indirect Gaps [ev]: 1.370955 2.556206
Direct Gaps [ev]: 2.498464 4.594151
X BZ K-points : 324

Energy unit is electronVolt [eV]

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

[RD./SAVE//ndb.kindx]---------------------------------------
Fragmentation :no
Polarization last K : 91
QP states : 1 91
X grid is uniform :yes
X grid impose -q :no
BS scattering :no
COLL scattering :no
- S/N 000523 --------------------------- v.04.00.02 r.0090 -

IBZ Q-points : 91
BZ Q-points : 324

Q [00001] : 0.00 0.00 0.00 (iku) * weight 0.0031
Q [00002] : 0.00000 0.05556 0.00000 (iku) * weight 0.0062
Q [00003] : 0.000000 0.111111 0.000000 (iku) * weight 0.0062
Q [00004] : 0.000000 0.166667 0.000000 (iku) * weight 0.0062
Q [00005] : 0.000000 0.222222 0.000000 (iku) * weight 0.0062
Q [00006] : 0.000000 0.277778 0.000000 (iku) * weight 0.0062
Q [00007] : 0.000000 0.333333 0.000000 (iku) * weight 0.0062
Q [00008] : 0.000000 0.388889 0.000000 (iku) * weight 0.0062
Q [00009] : 0.000000 0.444444 0.000000 (iku) * weight 0.0062
Q [00010] : 0.000000 -0.500000 0.000000 (iku) * weight 0.0031
Q [00011] : 0.05556 0.08333 0.00000 (iku) * weight 0.01235
Q [00012] : 0.05556 0.13889 0.00000 (iku) * weight 0.01235
Q [00013] : 0.05556 0.19444 0.00000 (iku) * weight 0.01235
Q [00014] : 0.05556 0.25000 0.00000 (iku) * weight 0.01235
Q [00015] : 0.05556 0.30556 0.00000 (iku) * weight 0.01235
Q [00016] : 0.05556 0.36111 0.00000 (iku) * weight 0.01235
Q [00017] : 0.05556 0.41667 0.00000 (iku) * weight 0.01235
Q [00018] : 0.05556 0.47222 0.00000 (iku) * weight 0.01235
Q [00019] : 0.111111 0.166667 0.000000 (iku) * weight 0.01235
Q [00020] : 0.111111 0.222222 0.000000 (iku) * weight 0.01235
Q [00021] : 0.111111 0.277778 0.000000 (iku) * weight 0.01235
Q [00022] : 0.111111 0.333333 0.000000 (iku) * weight 0.01235
Q [00023] : 0.111111 0.388889 0.000000 (iku) * weight 0.01235
Q [00024] : 0.111111 0.444444 0.000000 (iku) * weight 0.01235
Q [00025] : 0.111111 0.500000 0.000000 (iku) * weight 0.0062
Q [00026] : 0.166667 0.250000 0.000000 (iku) * weight 0.01235
Q [00027] : 0.166667 0.305556 0.000000 (iku) * weight 0.01235
Q [00028] : 0.166667 0.361111 0.000000 (iku) * weight 0.01235
Q [00029] : 0.166667 0.416667 0.000000 (iku) * weight 0.01235
Q [00030] : 0.166667 0.472222 0.000000 (iku) * weight 0.01235
Q [00031] : 0.222222 0.333333 0.000000 (iku) * weight 0.01235
Q [00032] : 0.222222 0.388889 0.000000 (iku) * weight 0.01235
Q [00033] : 0.222222 0.444444 0.000000 (iku) * weight 0.01235
Q [00034] : 0.222222 0.500000 0.000000 (iku) * weight 0.0062
Q [00035] : 0.277778 0.416667 0.000000 (iku) * weight 0.01235
Q [00036] : 0.277778 0.472222 0.000000 (iku) * weight 0.01235
Q [00037] : 0.333333 0.500000 0.000000 (iku) * weight 0.0062
Q [00038] : -0.05556 0.02778 0.00000 (iku) * weight 0.01235
Q [00039] : -0.11111 0.05556 0.00000 (iku) * weight 0.01235
Q [00040] : -0.16667 0.08333 0.00000 (iku) * weight 0.01235
Q [00041] :-0.222222 0.111111 0.000000 (iku) * weight 0.01235
Q [00042] :-0.277778 0.138889 0.000000 (iku) * weight 0.01235
Q [00043] :-0.333333 0.166667 0.000000 (iku) * weight 0.01235
Q [00044] :-0.388889 0.194444 0.000000 (iku) * weight 0.01235
Q [00045] :-0.444444 0.222222 0.000000 (iku) * weight 0.01235
Q [00046] : 0.500000 -0.250000 0.000000 (iku) * weight 0.0062
Q [00047] : 0.111111 0.000000 0.000000 (iku) * weight 0.0062
Q [00048] :-0.111111 0.111111 0.000000 (iku) * weight 0.01235
Q [00049] : 0.16667 0.02778 0.00000 (iku) * weight 0.01235
Q [00050] :-0.166667 0.138889 0.000000 (iku) * weight 0.01235
Q [00051] : 0.22222 0.05556 0.00000 (iku) * weight 0.01235
Q [00052] :-0.222222 0.166667 0.000000 (iku) * weight 0.01235
Q [00053] : 0.27778 0.08333 0.00000 (iku) * weight 0.01235
Q [00054] :-0.277778 0.194444 0.000000 (iku) * weight 0.01235
Q [00055] : 0.333333 0.111111 0.000000 (iku) * weight 0.01235
Q [00056] :-0.333333 0.222222 0.000000 (iku) * weight 0.01235
Q [00057] : 0.388889 0.138889 0.000000 (iku) * weight 0.01235
Q [00058] :-0.388889 0.250000 0.000000 (iku) * weight 0.01235
Q [00059] : 0.444444 0.166667 0.000000 (iku) * weight 0.01235
Q [00060] :-0.444444 0.277778 0.000000 (iku) * weight 0.01235
Q [00061] : 0.500000 0.194444 0.000000 (iku) * weight 0.01235
Q [00062] : 0.222222 0.000000 0.000000 (iku) * weight 0.0062
Q [00063] :-0.166667 0.194444 0.000000 (iku) * weight 0.01235
Q [00064] : 0.27778 0.02778 0.00000 (iku) * weight 0.01235
Q [00065] :-0.222222 0.222222 0.000000 (iku) * weight 0.01235
Q [00066] : 0.33333 0.05556 0.00000 (iku) * weight 0.01235
Q [00067] :-0.277778 0.250000 0.000000 (iku) * weight 0.01235
Q [00068] : 0.38889 0.08333 0.00000 (iku) * weight 0.01235
Q [00069] :-0.333333 0.277778 0.000000 (iku) * weight 0.01235
Q [00070] : 0.444444 0.111111 0.000000 (iku) * weight 0.01235
Q [00071] :-0.388889 0.305556 0.000000 (iku) * weight 0.01235
Q [00072] : 0.500000 0.138889 0.000000 (iku) * weight 0.01235
Q [00073] :-0.444444 0.333333 0.000000 (iku) * weight 0.01235
Q [00074] : 0.333333 0.000000 0.000000 (iku) * weight 0.0062
Q [00075] :-0.222222 0.277778 0.000000 (iku) * weight 0.01235
Q [00076] : 0.38889 0.02778 0.00000 (iku) * weight 0.01235
Q [00077] :-0.277778 0.305556 0.000000 (iku) * weight 0.01235
Q [00078] : 0.44444 0.05556 0.00000 (iku) * weight 0.01235
Q [00079] :-0.333333 0.333333 0.000000 (iku) * weight 0.01235
Q [00080] : 0.50000 0.08333 0.00000 (iku) * weight 0.01235
Q [00081] :-0.388889 0.361111 0.000000 (iku) * weight 0.01235
Q [00082] : 0.555555 0.111111 0.000000 (iku) * weight 0.01235
Q [00083] : 0.444444 0.000000 0.000000 (iku) * weight 0.0062
Q [00084] :-0.277778 0.361111 0.000000 (iku) * weight 0.01235
Q [00085] : 0.50000 0.02778 0.00000 (iku) * weight 0.01235
Q [00086] :-0.333333 0.388889 0.000000 (iku) * weight 0.01235
Q [00087] : 0.55556 0.05556 0.00000 (iku) * weight 0.01235
Q [00088] :-0.388889 0.416667 0.000000 (iku) * weight 0.01235
Q [00089] : 0.555555 0.000000 0.000000 (iku) * weight 0.0062
Q [00090] :-0.333333 0.444444 0.000000 (iku) * weight 0.01235
Q [00091] : 0.61111 0.02778 0.00000 (iku) * weight 0.01235

Q [00001] : 0.00 0.00 0.00 (cc ) * weight 0.0031
Q [00002] : 0.00000 0.06999 0.00000 (cc ) * weight 0.0062
Q [00003] : 0.000000 0.139971 0.000000 (cc ) * weight 0.0062
Q [00004] : 0.000000 0.209957 0.000000 (cc ) * weight 0.0062
Q [00005] : 0.000000 0.279942 0.000000 (cc ) * weight 0.0062
Q [00006] : 0.000000 0.349928 0.000000 (cc ) * weight 0.0062
Q [00007] : 0.000000 0.419914 0.000000 (cc ) * weight 0.0062
Q [00008] : 0.000000 0.489899 0.000000 (cc ) * weight 0.0062
Q [00009] : 0.000000 0.559885 0.000000 (cc ) * weight 0.0062
Q [00010] : 0.000000 -0.629870 0.000000 (cc ) * weight 0.0031
Q [00011] : 0.06061 0.10498 0.00000 (cc ) * weight 0.01235
Q [00012] : 0.06061 0.17496 0.00000 (cc ) * weight 0.01235
Q [00013] : 0.06061 0.24495 0.00000 (cc ) * weight 0.01235
Q [00014] : 0.06061 0.31494 0.00000 (cc ) * weight 0.01235
Q [00015] : 0.06061 0.38492 0.00000 (cc ) * weight 0.01235
Q [00016] : 0.06061 0.45491 0.00000 (cc ) * weight 0.01235
Q [00017] : 0.06061 0.52489 0.00000 (cc ) * weight 0.01235
Q [00018] : 0.06061 0.59488 0.00000 (cc ) * weight 0.01235
Q [00019] : 0.121219 0.209957 0.000000 (cc ) * weight 0.01235
Q [00020] : 0.121219 0.279942 0.000000 (cc ) * weight 0.01235
Q [00021] : 0.121219 0.349928 0.000000 (cc ) * weight 0.01235
Q [00022] : 0.121219 0.419914 0.000000 (cc ) * weight 0.01235
Q [00023] : 0.121219 0.489899 0.000000 (cc ) * weight 0.01235
Q [00024] : 0.121219 0.559885 0.000000 (cc ) * weight 0.01235
Q [00025] : 0.121219 0.629870 0.000000 (cc ) * weight 0.0062
Q [00026] : 0.181828 0.314935 0.000000 (cc ) * weight 0.01235
Q [00027] : 0.181828 0.384921 0.000000 (cc ) * weight 0.01235
Q [00028] : 0.181828 0.454906 0.000000 (cc ) * weight 0.01235
Q [00029] : 0.181828 0.524892 0.000000 (cc ) * weight 0.01235
Q [00030] : 0.181828 0.594878 0.000000 (cc ) * weight 0.01235
Q [00031] : 0.242437 0.419914 0.000000 (cc ) * weight 0.01235
Q [00032] : 0.242437 0.489899 0.000000 (cc ) * weight 0.01235
Q [00033] : 0.242437 0.559885 0.000000 (cc ) * weight 0.01235
Q [00034] : 0.242437 0.629870 0.000000 (cc ) * weight 0.0062
Q [00035] : 0.303047 0.524892 0.000000 (cc ) * weight 0.01235
Q [00036] : 0.303047 0.594878 0.000000 (cc ) * weight 0.01235
Q [00037] : 0.363656 0.629870 0.000000 (cc ) * weight 0.0062
Q [00038] : -0.06061 0.03499 0.00000 (cc ) * weight 0.01235
Q [00039] : -0.12122 0.06999 0.00000 (cc ) * weight 0.01235
Q [00040] : -0.18183 0.10498 0.00000 (cc ) * weight 0.01235
Q [00041] :-0.242437 0.139971 0.000000 (cc ) * weight 0.01235
Q [00042] :-0.303047 0.174964 0.000000 (cc ) * weight 0.01235
Q [00043] :-0.363656 0.209957 0.000000 (cc ) * weight 0.01235
Q [00044] :-0.424265 0.244950 0.000000 (cc ) * weight 0.01235
Q [00045] :-0.484874 0.279942 0.000000 (cc ) * weight 0.01235
Q [00046] : 0.545484 -0.314935 0.000000 (cc ) * weight 0.0062
Q [00047] : 0.121219 0.000000 0.000000 (cc ) * weight 0.0062
Q [00048] :-0.121219 0.139971 0.000000 (cc ) * weight 0.01235
Q [00049] : 0.18183 0.03499 0.00000 (cc ) * weight 0.01235
Q [00050] :-0.181828 0.174964 0.000000 (cc ) * weight 0.01235
Q [00051] : 0.24244 0.06999 0.00000 (cc ) * weight 0.01235
Q [00052] :-0.242437 0.209957 0.000000 (cc ) * weight 0.01235
Q [00053] : 0.30305 0.10498 0.00000 (cc ) * weight 0.01235
Q [00054] :-0.303047 0.244950 0.000000 (cc ) * weight 0.01235
Q [00055] : 0.363656 0.139971 0.000000 (cc ) * weight 0.01235
Q [00056] :-0.363656 0.279942 0.000000 (cc ) * weight 0.01235
Q [00057] : 0.424265 0.174964 0.000000 (cc ) * weight 0.01235
Q [00058] :-0.424265 0.314935 0.000000 (cc ) * weight 0.01235
Q [00059] : 0.484874 0.209957 0.000000 (cc ) * weight 0.01235
Q [00060] :-0.484874 0.349928 0.000000 (cc ) * weight 0.01235
Q [00061] : 0.545484 0.244950 0.000000 (cc ) * weight 0.01235
Q [00062] : 0.242437 0.000000 0.000000 (cc ) * weight 0.0062
Q [00063] :-0.181828 0.244950 0.000000 (cc ) * weight 0.01235
Q [00064] : 0.30305 0.03499 0.00000 (cc ) * weight 0.01235
Q [00065] :-0.242437 0.279942 0.000000 (cc ) * weight 0.01235
Q [00066] : 0.36366 0.06999 0.00000 (cc ) * weight 0.01235
Q [00067] :-0.303047 0.314935 0.000000 (cc ) * weight 0.01235
Q [00068] : 0.42427 0.10498 0.00000 (cc ) * weight 0.01235
Q [00069] :-0.363656 0.349928 0.000000 (cc ) * weight 0.01235
Q [00070] : 0.484874 0.139971 0.000000 (cc ) * weight 0.01235
Q [00071] :-0.424265 0.384921 0.000000 (cc ) * weight 0.01235
Q [00072] : 0.545484 0.174964 0.000000 (cc ) * weight 0.01235
Q [00073] :-0.484874 0.419914 0.000000 (cc ) * weight 0.01235
Q [00074] : 0.363656 0.000000 0.000000 (cc ) * weight 0.0062
Q [00075] :-0.242437 0.349928 0.000000 (cc ) * weight 0.01235
Q [00076] : 0.42427 0.03499 0.00000 (cc ) * weight 0.01235
Q [00077] :-0.303047 0.384921 0.000000 (cc ) * weight 0.01235
Q [00078] : 0.48487 0.06999 0.00000 (cc ) * weight 0.01235
Q [00079] :-0.363656 0.419914 0.000000 (cc ) * weight 0.01235
Q [00080] : 0.54548 0.10498 0.00000 (cc ) * weight 0.01235
Q [00081] :-0.424265 0.454906 0.000000 (cc ) * weight 0.01235
Q [00082] : 0.606093 0.139971 0.000000 (cc ) * weight 0.01235
Q [00083] : 0.484874 0.000000 0.000000 (cc ) * weight 0.0062
Q [00084] :-0.303047 0.454906 0.000000 (cc ) * weight 0.01235
Q [00085] : 0.54548 0.03499 0.00000 (cc ) * weight 0.01235
Q [00086] :-0.363656 0.489899 0.000000 (cc ) * weight 0.01235
Q [00087] : 0.60609 0.06999 0.00000 (cc ) * weight 0.01235
Q [00088] :-0.424265 0.524892 0.000000 (cc ) * weight 0.01235
Q [00089] : 0.606093 0.000000 0.000000 (cc ) * weight 0.0062
Q [00090] :-0.363656 0.559885 0.000000 (cc ) * weight 0.01235
Q [00091] : 0.66670 0.03499 0.00000 (cc ) * weight 0.01235

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

[04.01] External QP corrections (X)
===================================

[05] Dynamic Dielectric Matrix (PPA)
====================================

[RD./SAVE//ns.kb_pp_pwscf]----------------------------------
Fragmentation :yes
- S/N 000523 --------------------------- v.04.00.02 r.0090 -
[WF] Performing Wave-Functions I/O from ./SAVE

[WF loader] Normalization (few states) min/max :0.121E-09 1.00

[WR./SAVE//ndb.dip_iR_and_P]--------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 91 324 91 324
RL vectors (WF): 6017
Fragmentation :yes
Electronic Temperature [K]: 0.000000
Bosonic Temperature [K]: 0.000000
X band range : 1 200
X band range limits : 9 10
X e/h energy range [ev]:-1.000000 -1.000000
RL vectors in the sum : 6017
[r,Vnl] included :yes
Using shifted grids :no
Using covariant dipoles:no
Using G-space approach :yes
Using R-space approach :no
Direct v evaluation :no
Field momentum norm :0.1000E-4
Wavefunctions :Slater exchange(X)+Perdew & Zunger(C)
- S/N 000523 --------------------------- v.04.00.02 r.0090 -
[X-CG] R(p) Tot o/o(of R) : 33614 139968 100
[WR./SAVE//ndb.pp]------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 91 324 91 324
RL vectors (WF): 6017
Coulomb cutoff potential :none
Fragmentation :yes
Electronic Temperature [K]: 0.000000
Bosonic Temperature [K]: 0.000000
PPA diel. fun. energies :Slater exchange(X)+Perdew & Zunger(C)
wavefunctions :Slater exchange(X)+Perdew & Zunger(C)
Global Gauge :length
X matrix size : 1
X band range : 1 200
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :c
X xc-Kernel :none
X Drude frequency : 0.00 0.00
X poles [o/o]: 100.0000
Rl vectors in the sum : 6017
[r,Vnl] included :yes
Field direction :0.1000E-4 0.000 0.000
BZ energy Double Grid :no
BZ energy DbGd points :0
PPA Im energy [ev]: 1.000000
- S/N 000523 --------------------------- v.04.00.02 r.0090 -
[WF] Performing Wave-Functions I/O from ./SAVE

[FFT-X] Mesh size: 15 15 80

[X-CG] R(p) Tot o/o(of R) : 53010 139968 100
[X-CG] R(p) Tot o/o(of R) : 53167 139968 100
[X-CG] R(p) Tot o/o(of R) : 53137 139968 100
[X-CG] R(p) Tot o/o(of R) : 53075 139968 100
[X-CG] R(p) Tot o/o(of R) : 53143 139968 100
[X-CG] R(p) Tot o/o(of R) : 53085 139968 100
[X-CG] R(p) Tot o/o(of R) : 52984 139968 100
[X-CG] R(p) Tot o/o(of R) : 53048 139968 100
[X-CG] R(p) Tot o/o(of R) : 33646 139968 100
[X-CG] R(p) Tot o/o(of R) : 76819 139968 100
[X-CG] R(p) Tot o/o(of R) : 77191 139968 100
[X-CG] R(p) Tot o/o(of R) : 77042 139968 100
[X-CG] R(p) Tot o/o(of R) : 76916 139968 100
[X-CG] R(p) Tot o/o(of R) : 77005 139968 100
[X-CG] R(p) Tot o/o(of R) : 77240 139968 100
[X-CG] R(p) Tot o/o(of R) : 76951 139968 100
[X-CG] R(p) Tot o/o(of R) : 76916 139968 100
[X-CG] R(p) Tot o/o(of R) : 77089 139968 100
[X-CG] R(p) Tot o/o(of R) : 77051 139968 100
[X-CG] R(p) Tot o/o(of R) : 77154 139968 100
[X-CG] R(p) Tot o/o(of R) : 76988 139968 100
[X-CG] R(p) Tot o/o(of R) : 77077 139968 100
[X-CG] R(p) Tot o/o(of R) : 76882 139968 100
[X-CG] R(p) Tot o/o(of R) : 51942 139968 100
[X-CG] R(p) Tot o/o(of R) : 76652 139968 100
[X-CG] R(p) Tot o/o(of R) : 77022 139968 100
[X-CG] R(p) Tot o/o(of R) : 77107 139968 100
[X-CG] R(p) Tot o/o(of R) : 77106 139968 100
[X-CG] R(p) Tot o/o(of R) : 76962 139968 100
[X-CG] R(p) Tot o/o(of R) : 76871 139968 100
[X-CG] R(p) Tot o/o(of R) : 76893 139968 100
[X-CG] R(p) Tot o/o(of R) : 76866 139968 100
[X-CG] R(p) Tot o/o(of R) : 51850 139968 100
[X-CG] R(p) Tot o/o(of R) : 77036 139968 100
[X-CG] R(p) Tot o/o(of R) : 76983 139968 100
[X-CG] R(p) Tot o/o(of R) : 51577 139968 100
[X-CG] R(p) Tot o/o(of R) : 77075 139968 100
[X-CG] R(p) Tot o/o(of R) : 77066 139968 100
[X-CG] R(p) Tot o/o(of R) : 77030 139968 100
[X-CG] R(p) Tot o/o(of R) : 76948 139968 100
[X-CG] R(p) Tot o/o(of R) : 77094 139968 100
[X-CG] R(p) Tot o/o(of R) : 76671 139968 100
[X-CG] R(p) Tot o/o(of R) : 76863 139968 100
[X-CG] R(p) Tot o/o(of R) : 76472 139968 100
[X-CG] R(p) Tot o/o(of R) : 50294 139968 100

CpuTiming [Min/Max/Average]: 01h-34m-51s/01h-34m-51s/01h-34m-51s

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

[EXS] Plane waves : 6017

QP @ K 001 - 091 : b 001 - 200

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

[FFT-HF/Rho] Mesh size: 15 15 90
---------------------------------------------

Posted: **Sat Feb 27, 2016 8:47 pm**

Dear Davood,

yambo -V all -i -c -r -g n -p p -b -F GW.in

This is quite messy. I suggest you:
1. Do the input first as a standalone run.
2. For a GW calculation "-b" it is not needed. Next why "-c"?
With all this many option I think yambo got confused.
Next please upload the report, as it is very difficult to read inside the post.
Anyway it looks that the calculation did not finished. Moreover it is quite weird that report and standard output indicates a different parallelization strategy.
Moreover the input reports that it has been generated with "GPL Version 4.0.1 Revision 88 ", while the report indicates "GPL Version 4.0.2 Revision 90 ".
It is quite hard in this condition to understand what went wrong. I suggest you to start from scratch a clean calculation, deleting the ndb* databases and regenerating the input with the current version of the code. If the problem persist post in the forum again the problem with input/output/reports etc. and we will look at it.
Best,
Daniele

Posted: **Fri Mar 04, 2016 6:31 am**

Dear Daniele,
it is running without any error!
Thanks for the help.
In my BSE calculation, I found in the log file:

[WARNING] n_eh_CPU > 1 in a system with symmetries. This is not efficient, in particular if you have many kpts.
[WARNING] It is suggested to first distribute on "k" and "t". Maximum value for both is: 91
[WARNING]Exchange FFT size is too big. RL vectors reduced to ...

Best Regards

Posted: **Fri Mar 04, 2016 11:28 am**

Dear davood,
concerning the three warning.

[WARNING] n_eh_CPU > 1 in a system with symmetries. This is not efficient, in particular if you have many kpts.
[WARNING] It is suggested to first distribute on "k" and "t". Maximum value for both is: 91

These are suggestions for the parallelization strategy. We have to improve them.
Please remember that the BSE parallelization is presently still under testing.

Short explanation.
The relevant variables are

Code: Select all

BS_CPU= "n.m.l"                   # [PARALLEL] CPUs for each role
BS_ROLEs= "k.eh.t"                 # [PARALLEL] CPUs roles (k,eh,t)

where "n", "m", "l" are 3 integers and the product n*m*l should match the total number of MPI cores you are willing to use.
My suggestions for a good scaling (i.e. a good balance in between the CPUs) are:
n= nkpt (or one of its factors)
m=1 (this is the warning)
l= (nkpt+1)/2 (or one of its factors)

Since you have 91 kpts some suggested strategies are

Code: Select all

7cores --> BS_CPU= "7.1.1"                   # [PARALLEL] CPUs for each role
13cores --> BS_CPU= "13.1.1"                   # [PARALLEL] CPUs for each role
14cores -->  BS_CPU= "7.1.2"                   # [PARALLEL] CPUs for each role
21cores --> BS_CPU= "7.1.3"                   # [PARALLEL] CPUs for each role
26cores --> BS_CPU= "13.1.2"                   # [PARALLEL] CPUs for each role
28cores --> BS_CPU= "7.1.4"                   # [PARALLEL] CPUs for each role
39cores --> BS_CPU= "13.1.3"                   # [PARALLEL] CPUs for each role
42cores --> BS_CPU= "7.1.6"                   # [PARALLEL] CPUs for each role
...

I guess you got a feeling.

[WARNING]Exchange FFT size is too big. RL vectors reduced to ...

This is an internal yambo check.
BSENGexx= 10000 RL
(the cut-off on the exchange term in the BSE kernel) was too big and was reduced to 953. Since you are using a main cut-off of 4000 RL (I would suggest to put a cut-off in energy units, i.e. Ry), then BSENGexx cannot be bigger then 4000 RL. Then yambo reduced it even more for internal reasons, usually more than needed (quick explanation). Thus if you try to set something like 2000 RL (or the equivalent in Ry), it could be kept.

Best,
D.

P.S:: Please fill your signature in your account options. It is a rule of the forum.

Posted: **Fri Mar 04, 2016 12:06 pm**

Dear Davood,
not related to our question, bu tinspecting your input you are using a coulomb cutoff box shaped with 12 bohr side. This means that your system does not interact beyond 6 bohr (L/2). I do not what system you are dealing with, but it seems to me a very low value.

Best,
Daniele

Posted: **Fri Mar 04, 2016 8:40 pm**

Dear Daniele,
Thank you for your quick response.
The vacuum is 12 Angstrom.
What is the best value of coulomb cutoff box for your system?
Best

Posted: **Mon Mar 07, 2016 9:50 am**

Dear Davood,
as a general rule, set the cutoff box side just a little bit shorter of your simulation box size.

Best,
Daniele

Posted: **Mon Apr 11, 2016 7:36 am**

Hi
Dear Daniele,

I am trying to do a G0W0 calculation with yambo 4.0.2 Revision 90, I am trying to converge the X matrix size.

NGsBlkXp [RL] = 50 80 150 200 250 320 350

How should one choose the grid of NGsBlkXp values to check for convergence?
In Figurs, the valence bandwidth found with GW is smaller the with the LDA. Is behaviour reasonable or not?
I attached the input and output files.
Can you please help me?
Best

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