[Pw_forum] pw2casino failed

[Samuel Chang]

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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