I am using Yambo with QE 6.3 (GPL Version 4.2.1 Revision 110. (Based on r.14778 h.7b4dc3 MPI Build) and I encounter a strange problem when using Bash
's heredocs (cat >yambo.in <<EOF...) which I use for parameter optimization. When using Yambo interactively everything works but for convergence tests this is rather cumbersome..
I am only doing simple yambo -o c optics on graphene and I cat >yambo.in <<EOF the input file with simple $variable replacement. When I do this, yambo only runs through the initialization step but then stops just after [04] optics
Code: Select all
[04] Optics
===========
[RD./SAVE//ndb.dip_iR_and_P]--------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 545 1089 545 1089
RL vectors (WF): 3567
Fragmentation :yes
Electronic Temperature [K]: 0.0000000
Bosonic Temperature [K]: 0.0000000
X band range : 1 60
X band range limits : 8 9
X e/h energy range [ev]:-1.0000000 -1.0000000
RL vectors in the sum : 3567
[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 :0.10000E-4
Wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
- S/N 002163 -------------------------- v.04.02.01 r.00110 -
Code: Select all
<01s> P0010: Reading dip_iR_and_P_fragment_10
<01s> P0010: Reading dip_iR_and_P_fragment_11
<01s> P0010: Reading dip_iR_and_P_fragment_12
<01s> P0010: Reading dip_iR_and_P_fragment_13
<01s> P0010: Reading dip_iR_and_P_fragment_14
<01s> P0010: Reading dip_iR_and_P_fragment_15
Code: Select all
[ERROR] STOP signal received while in :[04] Optics
[ERROR] File ; Variable DIP_iR_k_0274_spin_0001; NetCDF: Not a valid ID
Thanks in advance for your help!
Chris
Code: Select all
for smear in $(seq 0.001 0.05 0.5); do
cat >yambo.in <<EOF
# GPL Version 4.2.1 Revision 110. (Based on r.14778 h.7b4dc3
# MPI Build
# http://www.yambo-code.org
#
optics # [R OPT] Optics
chi # [R CHI] Dyson equation for Chi.
Chimod= "IP" # [X] IP/Hartree/ALDA/LRC/BSfxc
NGsBlkXd= 1 Ry # [Xd] Response block size
% QpntsRXd
1 | 1 | # [Xd] Transferred momenta
%
% BndsRnXd
1 | 60 | # [Xd] Polarization function bands
%
% EnRngeXd
0.00000 | 5.00000 | eV # [Xd] Energy range
%
% DmRngeXd
$smear | $smear | eV # [Xd] Damping range
%
ETStpsXd= 1000 # [Xd] Total Energy steps
% LongDrXd
0.000000 | 0.000000 | 1.000000 | # [Xd] [cc] Electric Field
%
EOF
mpirun -machinefile $PBS_NODEFILE -np $NCORE /usr/local/qe-6.3/yambo-devel/bin/yambo -J smear-$smear
done