[Thermo_pw-forum] nonstoichiometric compounds

[Gunnar Palsson]

Dear Andrea

I attempted to calculate the elastic constants as a function of temperature with thermo_pw, which works completely fine with the ‘standard’ algorithm. 
I wanted to compare the results using the ‘energy’ algorithm and I receive the error below. I managed to reproduce the error using your example 13, but changing mur_elastic_constants -> elastic_constants_t.

snippet of the output:
  ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
     Computing the thermodynamic properties from elastic constants
     Writing on file therm_files/output_therm.dat_debye.g1
  ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


********************************************************************************
     Computing geometry     2
     Computing the elastic constant for celldm
         10.05000     0.00000     0.00000     0.00000     0.00000     0.00000
     Unit cell volume   253.76878
     Cartesian axes
     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Si  tau(   2) = (   0.2500000   0.2500000   0.2500000  )
********************************************************************************

mpprun info:   Job terminated with error

forrtl: severe (151): allocatable array is already allocated
Image              PC                Routine            Line        Source
thermo_pw.x        0000000000F9FF7B  Unknown               Unknown  Unknown
thermo_pw.x        0000000000461DB0  set_elastic_cons_         318  set_elastic_cons_work.f90
thermo_pw.x        0000000000421EA7  initialize_thermo         304  initialize_thermo_work.f90
thermo_pw.x        0000000000407DC2  MAIN__                    345  thermo_pw.f90
thermo_pw.x        000000000040741E  Unknown               Unknown  Unknown
libc.so.6          00002AF8F257ED1D  Unknown               Unknown  Unknown
thermo_pw.x        0000000000407329  Unknown               Unknown  Unknown



cat > thermo_control << EOF
 &INPUT_THERMO
  what='elastic_constants_t',
  frozen_ions=.FALSE.,
  elastic_algorithm='energy',
 /
EOF

cat > v.in << EOF
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='v',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  2, 
    celldm(1) =10.20, 
    nat= 2, 
    ntyp= 1,
    ecutwfc=24.0,
 /
 &electrons
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Si  28.086  Si.pz-vbc.UPF
ATOMIC_POSITIONS (alat)
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS AUTOMATIC
12 12 12 1 1 1 
EOF

Any idea what could be causing this?

Best regards,
Gunnar