[QE-users] PAW Pesudo Problems with Molecular Dynamics (cp.x)

[Marzari Nicola]

It supports ultrasoft, but not paw.

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On 25 Jul 2018, at 15:03, Nam Tran <vnt981 at uowmail.edu.au<mailto:vnt981 at uowmail.edu.au>> wrote:


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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