### gw calculation on 0D sysmem

Posted:

**Sun Sep 23, 2018 11:31 am**Dear YAMBO developers,

I am doing the GW calculation on a 0D system with 120 electrons by using"yambo -g n -p p -r", but I got the follow error in the log file:

<---> P0128: [01] CPU structure, Files & I/O Directories

<---> P0128: CPU-Threads:128(CPU)-1(threads)-4(threads@X)-4(threads@DIP)-4(threads@SE)

<---> P0128: [02] CORE Variables Setup

<---> P0128: [02.01] Unit cells

<03s> P0128: [02.02] Symmetries

<03s> P0128: [02.03] RL shells

<03s> P0128: [02.04] K-grid lattice

<03s> P0128: [02.05] Energies [ev] & Occupations

<03s> P0128: [03] Transferred momenta grid

<03s> P0128: [04] Coloumb potential Random Integration (RIM)

<03s> P0128: [04.01] RIM initialization

<03s> P0128: Random points | | [000%] --(E) --(X)

<06s> P0128: Random points |########################################| [100%] 03s(E) 03s(X)

<06s> P0128: [04.02] RIM integrals

<06s> P0128: [WARNING] Empty workload for CPU 128

<06s> P0128: Momenta loop | | [***%] --(E) --(X)

<23s> P0128: [05] Coloumb potential CutOff :box

<23s> P0128: Box | | [000%] --(E) --(X)

<28s> P0128: Box |################## | [045%] 05s(E) 11s(X)

<33s> P0128: Box |#################################### | [090%] 10s(E) 11s(X)

<34s> P0128: Box |########################################| [100%] 11s(E) 11s(X)

<35s> P0128: [06] Dynamic Dielectric Matrix (PPA)

<35s> P0128: Response_G_space parallel ENVIRONMENT is incomplete. Switching to defaults

<35s> P0128: [PARALLEL Response_G_space for K(bz) on 1 CPU] Loaded/Total (Percentual):1/1(100%)

<35s> P0128: [PARALLEL Response_G_space for Q(ibz) on 1 CPU] Loaded/Total (Percentual):1/1(100%)

<35s> P0128: [PARALLEL Response_G_space for K-q(ibz) on 1 CPU] Loaded/Total (Percentual):1/1(100%)

<35s> P0128: [LA] SERIAL linear algebra

<35s> P0128: [PARALLEL Response_G_space for CON bands on 4 CPU] Loaded/Total (Percentual):113/452(25%)

<35s> P0128: [PARALLEL Response_G_space for VAL bands on 4 CPU] Loaded/Total (Percentual):15/60(25%)

P0128: [ERROR] STOP signal received while in :[06] Dynamic Dielectric Matrix (PPA)

P0128: [ERROR]Allocation of X_mat failed

#################

The R file stopped as:

......

Timing [Min/Max/Average]: 20s/20s/20s

[05] Coloumb potential CutOff :box

==================================

Cut directions :XYZ

Box sides [au]: 45.50000 45.50000 45.50000

Symmetry test passed :yes

[WR./04gw//ndb.cutoff]--------------------------------------

Brillouin Zone Q/K grids (IBZ/BZ): 1 1 1 1

CutOff Geometry :box xyz

Coulomb cutoff potential :box xyz 45.50045.50045.500

Box sides length [au]: 45.50000 45.50000 45.50000

Sphere/Cylinder radius [au]: 0.000000

Cylinder length [au]: 0.000000

RL components : 150699

RL components used in the sum : 150699

RIM corrections included :yes

RIM RL components : 123

RIM random points : 3000000

- S/N 001555 -------------------------- v.04.03.00 r.00129 -

Timing [Min/Max/Average]: 11s/11s/11s

[06] Dynamic Dielectric Matrix (PPA)

====================================

[ERROR] STOP signal received while in :[06] Dynamic Dielectric Matrix (PPA)

#################

The input file for GW calculation is as follows:

gw0 # [R GW] GoWo Quasiparticle energy levels

ppa # [R Xp] Plasmon Pole Approximation

rim_cut # [R RIM CUT] Coulomb potential

HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc

em1d # [R Xd] Dynamical Inverse Dielectric Matrix

NLogCPUs=0 # [PARALLEL] Live-timing CPU`s (0 for all)

X_Threads= 4 # [OPENMP/X] Number of threads for response functions

DIP_Threads= 4 # [OPENMP/X] Number of threads for dipoles

SE_Threads= 4 # [OPENMP/GW] Number of threads for self-energ

RandQpts= 3000000 # [RIM] Number of random q-points in the BZ

RandGvec= 123 RL # [RIM] Coulomb interaction RS components

CUTGeo= "box xyz" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY..

% CUTBox

45.50000 | 45.50000 | 45.50000 | # [CUT] [au] Box sides

%

CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius

CUTCylLen= 0.000000 # [CUT] [au] Cylinder length

EXXRLvcs= 150991 RL # [XX] Exchange RL components

Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc

% BndsRnXp

1 | 512 | # [Xp] Polarization function bands

%

NGsBlkXp= 6 Ry # [Xp] Response block size

% LongDrXp

1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field

%

PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy

% GbndRnge

1 | 512 | # [GW] G[W] bands range

%

GDamping= 0.10000 eV # [GW] G[W] damping

dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors

DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")

%QPkrange # [GW] QP generalized Kpoint/Band indices

1| 1| 55| 66|

%

(END)

#########

Could you help me to parse it and fix it?

Best,

Liujiang

I am doing the GW calculation on a 0D system with 120 electrons by using"yambo -g n -p p -r", but I got the follow error in the log file:

<---> P0128: [01] CPU structure, Files & I/O Directories

<---> P0128: CPU-Threads:128(CPU)-1(threads)-4(threads@X)-4(threads@DIP)-4(threads@SE)

<---> P0128: [02] CORE Variables Setup

<---> P0128: [02.01] Unit cells

<03s> P0128: [02.02] Symmetries

<03s> P0128: [02.03] RL shells

<03s> P0128: [02.04] K-grid lattice

<03s> P0128: [02.05] Energies [ev] & Occupations

<03s> P0128: [03] Transferred momenta grid

<03s> P0128: [04] Coloumb potential Random Integration (RIM)

<03s> P0128: [04.01] RIM initialization

<03s> P0128: Random points | | [000%] --(E) --(X)

<06s> P0128: Random points |########################################| [100%] 03s(E) 03s(X)

<06s> P0128: [04.02] RIM integrals

<06s> P0128: [WARNING] Empty workload for CPU 128

<06s> P0128: Momenta loop | | [***%] --(E) --(X)

<23s> P0128: [05] Coloumb potential CutOff :box

<23s> P0128: Box | | [000%] --(E) --(X)

<28s> P0128: Box |################## | [045%] 05s(E) 11s(X)

<33s> P0128: Box |#################################### | [090%] 10s(E) 11s(X)

<34s> P0128: Box |########################################| [100%] 11s(E) 11s(X)

<35s> P0128: [06] Dynamic Dielectric Matrix (PPA)

<35s> P0128: Response_G_space parallel ENVIRONMENT is incomplete. Switching to defaults

<35s> P0128: [PARALLEL Response_G_space for K(bz) on 1 CPU] Loaded/Total (Percentual):1/1(100%)

<35s> P0128: [PARALLEL Response_G_space for Q(ibz) on 1 CPU] Loaded/Total (Percentual):1/1(100%)

<35s> P0128: [PARALLEL Response_G_space for K-q(ibz) on 1 CPU] Loaded/Total (Percentual):1/1(100%)

<35s> P0128: [LA] SERIAL linear algebra

<35s> P0128: [PARALLEL Response_G_space for CON bands on 4 CPU] Loaded/Total (Percentual):113/452(25%)

<35s> P0128: [PARALLEL Response_G_space for VAL bands on 4 CPU] Loaded/Total (Percentual):15/60(25%)

P0128: [ERROR] STOP signal received while in :[06] Dynamic Dielectric Matrix (PPA)

P0128: [ERROR]Allocation of X_mat failed

#################

The R file stopped as:

......

Timing [Min/Max/Average]: 20s/20s/20s

[05] Coloumb potential CutOff :box

==================================

Cut directions :XYZ

Box sides [au]: 45.50000 45.50000 45.50000

Symmetry test passed :yes

[WR./04gw//ndb.cutoff]--------------------------------------

Brillouin Zone Q/K grids (IBZ/BZ): 1 1 1 1

CutOff Geometry :box xyz

Coulomb cutoff potential :box xyz 45.50045.50045.500

Box sides length [au]: 45.50000 45.50000 45.50000

Sphere/Cylinder radius [au]: 0.000000

Cylinder length [au]: 0.000000

RL components : 150699

RL components used in the sum : 150699

RIM corrections included :yes

RIM RL components : 123

RIM random points : 3000000

- S/N 001555 -------------------------- v.04.03.00 r.00129 -

Timing [Min/Max/Average]: 11s/11s/11s

[06] Dynamic Dielectric Matrix (PPA)

====================================

[ERROR] STOP signal received while in :[06] Dynamic Dielectric Matrix (PPA)

#################

The input file for GW calculation is as follows:

gw0 # [R GW] GoWo Quasiparticle energy levels

ppa # [R Xp] Plasmon Pole Approximation

rim_cut # [R RIM CUT] Coulomb potential

HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc

em1d # [R Xd] Dynamical Inverse Dielectric Matrix

NLogCPUs=0 # [PARALLEL] Live-timing CPU`s (0 for all)

X_Threads= 4 # [OPENMP/X] Number of threads for response functions

DIP_Threads= 4 # [OPENMP/X] Number of threads for dipoles

SE_Threads= 4 # [OPENMP/GW] Number of threads for self-energ

RandQpts= 3000000 # [RIM] Number of random q-points in the BZ

RandGvec= 123 RL # [RIM] Coulomb interaction RS components

CUTGeo= "box xyz" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY..

% CUTBox

45.50000 | 45.50000 | 45.50000 | # [CUT] [au] Box sides

%

CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius

CUTCylLen= 0.000000 # [CUT] [au] Cylinder length

EXXRLvcs= 150991 RL # [XX] Exchange RL components

Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc

% BndsRnXp

1 | 512 | # [Xp] Polarization function bands

%

NGsBlkXp= 6 Ry # [Xp] Response block size

% LongDrXp

1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field

%

PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy

% GbndRnge

1 | 512 | # [GW] G[W] bands range

%

GDamping= 0.10000 eV # [GW] G[W] damping

dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors

DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")

%QPkrange # [GW] QP generalized Kpoint/Band indices

1| 1| 55| 66|

%

(END)

#########

Could you help me to parse it and fix it?

Best,

Liujiang