Dear QuantumESPRESSO users, I am trying to generate wavefunction file for CASINO (QMC code) using espresso-5.1.2. The code compiled without any problem but the execution always gives the same error with the command "pw.x -pw2casino < in.pwscf". The following error is produced for H2 molecule:
Etot: -2.27192913 Ry from PWscf vs -1.10815861 Ry from pw2casino! %%%%%%%%%%%%%%%%% Error in routine pw2casino (1): Mismatch in computed energy %%%%%%%%%%%%%%%%% I include the input file, in.pwscf, for a H2 molecule. -----------------pwscf input---------------- &control calculation = 'scf', prefix = 'h2', pseudo_dir = './', restart_mode='from_scratch', outdir='out', wf_collect=.false. / &system assume_isolated = 'mt', ibrav = 0, nat = 2, ntyp = 1, ecutwfc = 100, nosym = .true., noinv =.true., input_dft = 'LDA', / &electrons mixing_beta = 0.7, diagonalization = 'david', conv_thr = 1.0d-9, / ATOMIC_SPECIES H 1 H.UPF ATOMIC_POSITIONS bohr H 9.44863062 9.44863062 9.44863062 H 10.85080741 9.44863062 9.44863062 K_POINTS gamma CELL_PARAMETERS bohr 20.29943803 0.00000000 0.00000000 0.00000000 18.89726125 0.00000000 0.00000000 0.00000000 18.89726125 --------------end of input-------------- I spent some days on this issue and have not yet find a solution. Any comment or suggestion is appreciated. Best, Samuel
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