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

Mon, 20 Jan 2025 20:02:47 -0800 

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

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
&nbsp;0.00000009 Ry

&nbsp; &nbsp; &nbsp;smearing contrib. (-TS)&nbsp; &nbsp;=&nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; NaN Ry

&nbsp; &nbsp; &nbsp;internal energy E=F+TS&nbsp; &nbsp; =&nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; NaN Ry




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

&nbsp; &nbsp; &nbsp;one-electron contribution =&nbsp; &nbsp;-6062.37597601 Ry

&nbsp; &nbsp; &nbsp;hartree contribution&nbsp; &nbsp; &nbsp; =&nbsp; &nbsp; 
3049.22511268 Ry

&nbsp; &nbsp; &nbsp;xc contribution&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;=&nbsp; &nbsp; -319.63165490 Ry

&nbsp; &nbsp; &nbsp;ewald contribution&nbsp; &nbsp; &nbsp; &nbsp; =&nbsp; 
&nbsp; 1948.81396986 Ry



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




&amp;CONTROL

&nbsp; title='MBT',&nbsp;

&nbsp;calculation='scf', disk_io='low', prefix='pwscf',

&nbsp; pseudo_dir='./', outdir='./tmp', verbosity='high',

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

/

&amp;SYSTEM

&nbsp; ibrav= 0, nat= 7, ntyp= 3,&nbsp;

&nbsp; occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-5,

&nbsp; ecutwfc = 100,&nbsp;

&nbsp; ecutrho = 400,

&nbsp; noinv=.true.,

&nbsp; noncolin = .true.,lspinorb=.true.,

&nbsp; starting_magnetization(1)= 5, angle1(1)=90, angle2(1)=0,

&nbsp; nelec_cond = 0.1,

/

&amp;ELECTRONS

&nbsp; &nbsp; electron_maxstep = 500

&nbsp; &nbsp; conv_thr = 1.0d-7

&nbsp; &nbsp; mixing_mode = 'plain'

&nbsp; &nbsp; mixing_beta = 0.2d0

&nbsp; &nbsp; diagonalization = 'david'

        /

&amp;IONS

/

&amp;CELL

/

ATOMIC_SPECIES

&nbsp; Mn 54.93805 Mn.upf

&nbsp; Bi 208.98038 Bi.upf

&nbsp; Te 127.6 Te.upf

CELL_PARAMETERS (angstrom)

&nbsp; &nbsp;4.342016857&nbsp; -0.000000027&nbsp; &nbsp;0.000000000

&nbsp; -2.171008452&nbsp; &nbsp;3.760296924&nbsp; &nbsp;0.000000000

&nbsp; &nbsp;0.000000000&nbsp; &nbsp;0.000000000&nbsp; 25.881700516




ATOMIC_POSITIONS (crystal)

Te&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -0.0000000206&nbsp; &nbsp; 
&nbsp; &nbsp;-0.0000000094&nbsp; &nbsp; &nbsp; &nbsp;-0.0003424020

Bi&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.6666666461&nbsp; 
&nbsp; &nbsp; &nbsp; 0.3333333266&nbsp; &nbsp; &nbsp; &nbsp; 0.0671805469

Te&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.3333333209&nbsp; 
&nbsp; &nbsp; &nbsp; 0.6666666534&nbsp; &nbsp; &nbsp; &nbsp; 0.1511471397

Mn&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -0.0000000184&nbsp; &nbsp; 
&nbsp; &nbsp;-0.0000000072&nbsp; &nbsp; &nbsp; &nbsp; 0.2102196856

Te&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.6666666520&nbsp; 
&nbsp; &nbsp; &nbsp; 0.3333333371&nbsp; &nbsp; &nbsp; &nbsp; 0.2692922457

Bi&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.3333333274&nbsp; 
&nbsp; &nbsp; &nbsp; 0.6666666652&nbsp; &nbsp; &nbsp; &nbsp; 0.3532599049

Te&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -0.0000000044&nbsp; &nbsp; 
&nbsp; &nbsp; 0.0000000042&nbsp; &nbsp; &nbsp; &nbsp; 0.4207828792

K_POINTS {automatic}

&nbsp; 8 8 1 0 0 0

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

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

Best regards,
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians 
worldwide who are victims of terrorism, military aggression, and indiscriminate 
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