It supports ultrasoft, but not paw. Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact
On 25 Jul 2018, at 15:03, Nam Tran <[email protected]<mailto:[email protected]>> 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 _______________________________________________ users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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