Dear QE users,
I got some problems using PAW pesudo with Carl-Parrinalo Molecular Dynamics
(cp.x) in Quantum Espresso. The program keeps saying "PAW not implemented". The
errors and input files are attached below.
This problem only occurs in cp.x, the same pseudo files just work fine with
pw.x. I tried to change the pseudo into NORMCONS and cp.x works fines.
Is this my mistakes or cp.x does not support PAW yet?
I appreciate any help and recommendations
Best Regards
Error
%%%%%%%%%%%%%%%%%%%%%%%
task # 1
from readpp : error # 1
PAW not implemented
%%%%%%%%%%%%%%%%%%%%%%%
In put file for cp.x
&CONTROL
calculation='cp',
restart_mode = 'from_scratch',
iprint=100,
isave=100,
nstep =60000,
dt = 3.0,
ndr=90,
ndw=91,
outdir='/tmp/',
prefix='2L',
pseudo_dir='/home/qe_pseudopotential'
/
&SYSTEM
ibrav = 0,
nat = 2,
ntyp = 2,
ecutwfc=40.0,
ecutrho=160.0,
/
&ELECTRONS
electron_dynamics='damp',
electron_damping=0.2,
ampre=0.01,
emass=400, emass_cutoff=3.,
orthogonalization = 'ortho',
ortho_max = 200,
/
&IONS
ion_dynamics='none',
/
ATOMIC_SPECIES
O 16 O.pbe-n-kjpaw_psl.1.0.0.UPF
B 20 B.pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS angstrom
16.8320007324 0.0000000000 0.0000000000
0.0000000000 9.7100000381 0.0000000000
0.0000000000 0.0000000000 13.9499998093
ATOMIC_POSITIONS angstrom
O 1.338030642 4.081015272 3.206973616
B 2.797063873 4.851018143 10.24503000
In put file for pw.x
&CONTROL
calculation = 'relax',
restart_mode = 'from_scratch',
nstep = 500,
etot_conv_thr = 1.d-5,
forc_conv_thr = 1.d-4,
outdir='/tmp/',
prefix='2L',
pseudo_dir='/home/qe_pseudopotential'
/
&SYSTEM
ibrav = 0,
nat = 2,
ntyp = 2,
ecutwfc=40.0,
ecutrho=160.0,
occupations = "smearing",
smearing = 'mp',
degauss = 0.02,
/
&ELECTRONS
electron_maxstep = 500,
conv_thr = 1.d-6
mixing_beta = 0.3D0,
mixing_ndim = 8
mixing_mode='local-TF'
/
&IONS
ion_dynamics='bfgs',
/
ATOMIC_SPECIES
O 16 O.pbe-n-kjpaw_psl.1.0.0.UPF
B 20 B.pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS angstrom
16.8320007324 0.0000000000 0.0000000000
0.0000000000 9.7100000381 0.0000000000
0.0000000000 0.0000000000 13.9499998093
ATOMIC_POSITIONS angstrom
O 1.338030642 4.081015272 3.206973616
B 2.797063873 4.851018143 10.24503000
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