[Thermo_pw-forum] Result of debye temperature, entropy, free energy and heat capacity returned NaN

[agbaoye at physics.unaab.edu.ng]

Good day to everyone

I did some scf_eleastic_constant and mur_lc_elastic_constants calculations
on thermo_pw but the result of entropy, free energy heat capacity and
energy result data returned NaN also making the debye temperature return a
NaN value. I have tried to figure it out but i am not sure of the cause of
this anomaly and the possible solutions.
I will be glad if this anomaly can be resolved, please find the input file
below

cat > thermo_control << EOF
 &INPUT_THERMO
  what='mur_lc_elastic_constants',
  frozen_ions=.FALSE.
 /
EOF
cat > $NAME.in << EOF
&control
      calculation = 'scf'
      restart_mode='from_scratch'
      prefix='AuB2',
pseudo_dir = './',
     outdir='./'
/
&system
     ibrav=4,
     celldm(1)=5.71,
     celldm(3)=1.53,
     nat=3,
      ntyp=2,
      ecutwfc =45.0,
      ecutrho=450.0,
      occupations= 'smearing',
     degauss= 0.03,
      smearing= 'cold',
 /
  &electrons
      diagonalization = 'david'
      mixing_beta = 0.7
/

 ATOMIC_SPECIES
   Au 197.0  Au.pbe-spn-kjpaw.UPF
   B  10.81  B.pbe-n-kjpaw.UPF
ATOMIC_POSITIONS
 Au    0    0       0
 B     0    0.57735 0.571
 B     0.5  0.28868 0.571

K_POINTS {automatic}
20 20 10 0 0 0
EOF

Thank you

Agbaoye Ridwan Olamide
Federal University of Agriculture, Abeokuta