<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><pre><pre style="margin-top: 0px; margin-bottom: 0px;"><p style="font-family: Arial, sans-serif; margin: 0px; padding: 0px; box-sizing: border-box; font-size: medium; letter-spacing: 1px; white-space-collapse: collapse;">Dear Quantum ESPRESSO Community,</p><p style="font-family: Arial, sans-serif; margin: 0px; padding: 0px; box-sizing: border-box; font-size: medium; letter-spacing: 1px; white-space-collapse: collapse;">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).</p><p style="font-family: Arial, sans-serif; margin: 0px; padding: 0px; box-sizing: border-box; font-size: medium; letter-spacing: 1px; white-space-collapse: collapse;">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).</p><p style="font-family: Arial, sans-serif; margin: 0px; padding: 0px; box-sizing: border-box; font-size: medium; letter-spacing: 1px; white-space-collapse: collapse;">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.</p><p style="font-family: Arial, sans-serif; margin: 0px; padding: 0px; box-sizing: border-box; font-size: medium; letter-spacing: 1px; white-space-collapse: collapse;">For your reference and to aid in troubleshooting, I have attached my input (.in) and output (.out) files.</p><p style="font-family: Arial, sans-serif; margin: 0px; padding: 0px; box-sizing: border-box; font-size: medium; letter-spacing: 1px; white-space-collapse: collapse;"><br></p><p style="font-family: Arial, sans-serif; margin: 0px; padding: 0px; box-sizing: border-box; font-size: medium; letter-spacing: 1px; white-space-collapse: collapse;">--------------------------------------------------------</p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">!    total energy              =              NaN Ry</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">     estimated scf accuracy    <       0.00000009 Ry</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">     smearing contrib. (-TS)   =              NaN Ry</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">     internal energy E=F+TS    =              NaN Ry</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;"><br></span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">     The total energy is F=E-TS. E is the sum of the following terms:</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">     one-electron contribution =   -6062.37597601 Ry</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">     hartree contribution      =    3049.22511268 Ry</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">     xc contribution           =    -319.63165490 Ry</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">     ewald contribution        =    1948.81396986 Ry</span></font></p><div style="font-family: courier, "courier new", monospace;"><br></div><p style="font-family: Arial, sans-serif; margin: 0px; padding: 0px; box-sizing: border-box; font-size: medium; letter-spacing: 1px; white-space-collapse: collapse;">------------------------------------------------------</p><p style="font-family: Arial, sans-serif; margin: 0px; padding: 0px; box-sizing: border-box; font-size: medium; letter-spacing: 1px; white-space-collapse: collapse;"><br></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">&CONTROL</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  title='MBT', </span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;"> calculation='scf', disk_io='low', prefix='pwscf',</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  pseudo_dir='./', outdir='./tmp', verbosity='high',</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  tprnfor=.true., tstress=.true., forc_conv_thr=1d-5, nstep=150,twochem=.true.</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">/</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">&SYSTEM</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  ibrav= 0, nat= 7, ntyp= 3, </span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-5,</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  ecutwfc = 100, </span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  ecutrho = 400,</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  noinv=.true.,</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  noncolin = .true.,lspinorb=.true.,</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  starting_magnetization(1)= 5, angle1(1)=90, angle2(1)=0,</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  nelec_cond = 0.1,</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">/</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">&ELECTRONS</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">    electron_maxstep = 500</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">    conv_thr = 1.0d-7</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">    mixing_mode = 'plain'</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">    mixing_beta = 0.2d0</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">    diagonalization = 'david'</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space: normal;"><span style="white-space:pre"> </span>/</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">&IONS</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">/</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">&CELL</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">/</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">ATOMIC_SPECIES</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  Mn 54.93805 Mn.upf</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  Bi 208.98038 Bi.upf</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  Te 127.6 Te.upf</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">CELL_PARAMETERS (angstrom)</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">   4.342016857  -0.000000027   0.000000000</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  -2.171008452   3.760296924   0.000000000</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">   0.000000000   0.000000000  25.881700516</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;"><br></span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">ATOMIC_POSITIONS (crystal)</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">Te              -0.0000000206       -0.0000000094       -0.0003424020</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">Bi               0.6666666461        0.3333333266        0.0671805469</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">Te               0.3333333209        0.6666666534        0.1511471397</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">Mn              -0.0000000184       -0.0000000072        0.2102196856</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">Te               0.6666666520        0.3333333371        0.2692922457</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">Bi               0.3333333274        0.6666666652        0.3532599049</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">Te              -0.0000000044        0.0000000042        0.4207828792</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">K_POINTS {automatic}</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">  8 8 1 0 0 0</span></font></p><p style="margin: 0px; padding: 0px; box-sizing: border-box;"><font face="Arial, sans-serif" size="3"><span style="letter-spacing: 1px; white-space-collapse: collapse;">---------------------------------------------------------------------------------</span></font></p><p style="font-family: Arial, sans-serif; margin: 0px; padding: 0px; box-sizing: border-box; font-size: medium; letter-spacing: 1px; white-space-collapse: collapse;"> I would greatly appreciate your assistance in resolving this issue.Thank you for your time and expertise.</p><p style="font-family: Arial, sans-serif; margin: 0px; padding: 0px; box-sizing: border-box; font-size: medium; letter-spacing: 1px; white-space-collapse: collapse;">Best regards,</p><p style="font-family: Arial, sans-serif; margin: 0px; padding: 0px; box-sizing: border-box; font-size: medium; letter-spacing: 1px; white-space-collapse: collapse;"></p></pre></pre>