[QE-users] NaN Energy Issue in Quantum ESPRESSO 7.3.1 with 'twochem = .true.' for SOC Calculations

[1548737453]

Dear Quantum ESPRESSO Community,

I am writing to report a persistent issue in Quantum ESPRESSO version 7.3.1 involving the 'twochem = .true.' function when calculating a system with spin-orbit coupling (SOC).

The calculation proceeds without issues when nspin=2. However, upon switching to an SOC calculation, I encounter an error where the total energy is reported as 'NaN Ry' (Not a Number in Rydberg units).

I understand that the SOC-related NaN energy issue was reportedly addressed in version 7.2. Nevertheless, I am still experiencing this problem in version 7.3.1.

For your reference and to aid in troubleshooting, I have attached my input (.in) and output (.out) files.




--------------------------------------------------------

!    total energy              =              NaN Ry

     estimated scf accuracy    <       0.00000009 Ry

     smearing contrib. (-TS)   =              NaN Ry

     internal energy E=F+TS    =              NaN Ry




     The total energy is F=E-TS. E is the sum of the following terms:

     one-electron contribution =   -6062.37597601 Ry

     hartree contribution      =    3049.22511268 Ry

     xc contribution           =    -319.63165490 Ry

     ewald contribution        =    1948.81396986 Ry



------------------------------------------------------




&CONTROL

  title='MBT', 

 calculation='scf', disk_io='low', prefix='pwscf',

  pseudo_dir='./', outdir='./tmp', verbosity='high',

  tprnfor=.true., tstress=.true., forc_conv_thr=1d-5, nstep=150,twochem=.true.

/

&SYSTEM

  ibrav= 0, nat= 7, ntyp= 3, 

  occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-5,

  ecutwfc = 100, 

  ecutrho = 400,

  noinv=.true.,

  noncolin = .true.,lspinorb=.true.,

  starting_magnetization(1)= 5, angle1(1)=90, angle2(1)=0,

  nelec_cond = 0.1,

/

&ELECTRONS

    electron_maxstep = 500

    conv_thr = 1.0d-7

    mixing_mode = 'plain'

    mixing_beta = 0.2d0

    diagonalization = 'david'

	/

&IONS

/

&CELL

/

ATOMIC_SPECIES

  Mn 54.93805 Mn.upf

  Bi 208.98038 Bi.upf

  Te 127.6 Te.upf

CELL_PARAMETERS (angstrom)

   4.342016857  -0.000000027   0.000000000

  -2.171008452   3.760296924   0.000000000

   0.000000000   0.000000000  25.881700516




ATOMIC_POSITIONS (crystal)

Te              -0.0000000206       -0.0000000094       -0.0003424020

Bi               0.6666666461        0.3333333266        0.0671805469

Te               0.3333333209        0.6666666534        0.1511471397

Mn              -0.0000000184       -0.0000000072        0.2102196856

Te               0.6666666520        0.3333333371        0.2692922457

Bi               0.3333333274        0.6666666652        0.3532599049

Te              -0.0000000044        0.0000000042        0.4207828792

K_POINTS {automatic}

  8 8 1 0 0 0

---------------------------------------------------------------------------------

 I would greatly appreciate your assistance in resolving this issue.Thank you for your time and expertise.

Best regards,
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