Error in calculation with ultrasoft PseudoPotential

[young]

Dear developers

I used ultrasoft pseudopotential to do DFT calculation in QE, then to preformed GW calculation. Yambo always gave the ERROR "
<01s> [06] Dynamic Dielectric Matrix (PPA)
<05s> [LA] SERIAL linear algebra
<05s> [DIP] Checking dipoles header

[ERROR] STOP signal received while in :[06] Dynamic Dielectric Matrix (PPA)
[ERROR] [Atoms] incomplete mapping found
"
However, when I use Norm-Conservinng pseudopotential, it can run successfully. Could you help me ? Thanks very much!

Here are my input files
###############################
ppa # [R Xp] Plasmon Pole Approximation
gw0 # [R GW] GoWo Quasiparticle energy levels
rim_cut # [R RIM CUT] Coulomb potential
em1d # [R Xd] Dynamical Inverse Dielectric Matrix

HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
ElecTemp= 0.01 eV # Electronic Temperature
BoseTemp=-1.000000 eV # Bosonic Temperature
OccTresh=0.5000E-1 # Occupation treshold (metallic bands)

RandQpts= 1000000 # [RIM] Number of random q-points in the BZ
RandGvec= 100 RL # [RIM] Coulomb interaction RS components
CUTGeo= "box XY" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws X/Y/Z/XY..
% CUTBox
52.9100 | 18.8900 | 0.00000 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
EXXRLvcs=10 Ry # [XX] Exchange RL components
#UseNLCC # [XC] If present, add NLCC contributions to the charge density
Chimod= "hartree" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
XfnQPdb= "none" # [EXTQP Xd] Database
XfnQP_N= 1 # [EXTQP Xd] Interpolation neighbours
% XfnQP_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP Xd] E parameters (c/v) eV|adim|adim
%
XTermKind= "BG" # [X] X terminator ("none","BG" Bruneval-Gonze)
XTermEn= 40.00000 eV # [X] X terminator energy (only for kind="BG")
XfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP Xd] Z factor (c/v)
XfnQP_Wv_E= 0.000000 eV # [EXTQP Xd] W Energy reference (valence)
% XfnQP_Wv
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters (valence) eV| 1|eV^-1
%
XfnQP_Wv_dos= 0.000000 eV # [EXTQP Xd] W dos pre-factor (valence)
XfnQP_Wc_E= 0.000000 eV # [EXTQP Xd] W Energy reference (conduction)
% XfnQP_Wc
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters (conduction) eV| 1 |eV^-1
%
XfnQP_Wc_dos= 0.000000 eV # [EXTQP Xd] W dos pre-factor (conduction)
% BndsRnXp
1 | 120 | # [Xp] Polarization function bands
%
NGsBlkXp=1 Ry # [Xp] Response block size
% LongDrXp
0.000000 | 0.000000 | 1.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
GfnQPdb= "none" # [EXTQP G] Database
GfnQP_N= 1 # [EXTQP G] Interpolation neighbours
% GfnQP_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP G] E parameters (c/v) eV|adim|adim
%
GfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP G] Z factor (c/v)
GfnQP_Wv_E= 0.000000 eV # [EXTQP G] W Energy reference (valence)
% GfnQP_Wv
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters (valence) eV| 1|eV^-1
%
GfnQP_Wv_dos= 0.000000 eV # [EXTQP G] W dos pre-factor (valence)
GfnQP_Wc_E= 0.000000 eV # [EXTQP G] W Energy reference (conduction)
% GfnQP_Wc
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters (conduction) eV| 1 |eV^-1
%
GfnQP_Wc_dos= 0.000000 eV # [EXTQP G] W dos pre-factor (conduction)
% GbndRnge
1 | 120 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors
GTermKind= "BG" # [GW] GW terminator ("none","BG" Bruneval-Gonze)
GTermEn= 40.81708 eV # [GW] GW terminator energy (only for kind="BG")
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
#NewtDchk # [GW] Test dSc/dw convergence
#ExtendOut # [GW] Print all variables in the output file
#OnMassShell # [F GW] On mass shell approximation
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 2| 82| 90 |
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 2| 0.0|-1.0|
%
###########################################################

And report files:
#############################################################
Timing [Min/Max/Average]: 01s/01s/01s

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

[RD./SAVE//ndb.kindx]---------------------------------------
Fragmentation :no
Polarization last K : 2
QP states : 1 2
X grid is uniform :yes
BS scattering :no
COLL scattering :no
- S/N 003120 -------------------------- v.04.03.03 r.00139 -

IBZ Q-points : 2
BZ Q-points : 3

Q [00001] : 0.00 0.00 0.00 (iku) * weight 0.333333
Q [00002] : 0.000000 0.000000 0.333333 (iku) * weight 0.666667

Q [00001] : 0.00 0.00 0.00 (cc ) * weight 0.333333
Q [00002] : 0.000000 0.000000 0.116984 (cc ) * weight 0.666667

[04] Coloumb potential Random Integration (RIM)
===============================================

[RD./GW//ndb.RIM]-------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 2 3 2 3
Coulombian RL components : 103
Coulombian diagonal components :yes
RIM random points : 1000000
RIM RL volume [a.u.]: 0.01387
Real RL volume [a.u.]: 0.01386
Eps^-1 reference component :0
Eps^-1 components : 0.00 0.00 0.00
RIM anysotropy factor : 0.000000
- S/N 003120 -------------------------- v.04.03.03 r.00139 -

Summary of Coulomb integrals for non-metallic bands |Q|[au] RIM/Bare:

Q [1]:0.1000E-40.8808 * Q [2]: 0.116984 0.719455

[05] Coloumb potential CutOff :box
==================================

Cut directions :XY
Box sides [au]: 52.91000 18.89000
Symmetry test passed :yes

[RD./GW//ndb.cutoff]----------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 2 3 2 3
CutOff Geometry :box xy
Coulomb cutoff potential :box xy 52.91018.890
Box sides length [au]: 52.91000 18.89000 0.00000
Sphere/Cylinder radius [au]: 0.000000
Cylinder length [au]: 0.000000
RL components : 80735
RL components used in the sum : 1729983
RIM corrections included :yes
RIM RL components : 103
RIM random points : 1000000
- S/N 003120 -------------------------- v.04.03.03 r.00139 -

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

- S/N 003120 -------------------------- v.04.03.03 r.00139 -

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

[ERROR] [Atoms] incomplete mapping found
####################################################


Best
Ke Yang
PHD student
Rensselaer polytechnic institute， Troy, NY, US
Hunan university, changsha, Hunan, China

[Daniele Varsano]

Dear Ke Yang,
ulatrasoft psuedopotential are discouraged with yambo. Even if implemented I recommend you to use Hamman pseudopotentials (Optimized Norm-Conservinng Vanderbilt PSeudopotentials) are not that hard and are perfectly suitable for Yambo.

Best,
Daniele