Dear QE users,<br><br>I am new QE user. As a benchmark test, I want to simulate the hcp-to-bcc pressure-induced transition in Mg at 700K, 72GPa using VC-MD method. But I found the error occurs when I applied high pressure (72GP). <br>
<br>error info is:<br>########################################################## <br><br> new lattice vectors (alat unit) :<br> NaN NaN NaN<br> NaN NaN NaN<br> NaN NaN NaN<br>
new unit-cell volume = NaN (a.u.)^3<br> new positions in cryst coord<br>Mg NaN NaN NaN<br>Mg NaN NaN NaN<br> new positions in cart coord (alat unit)<br>
Mg NaN NaN NaN<br>Mg NaN NaN NaN<br><br> Ekin = NaN Ry T = NaN K Etot = NaN<br> new unit-cell volume = NaN a.u.^3 ( NaN Ang^3 )<br>
<br>CELL_PARAMETERS (alat= 6.07000000)<br> NaN NaN NaN<br> NaN NaN NaN<br> NaN NaN NaN<br><br>ATOMIC_POSITIONS (crystal)<br>Mg NaN NaN NaN<br>
Mg NaN NaN NaN<br><br><br><br> Writing output data file pwscf.save<br><br> first order wave-functions extrapolation<br> Message from extrapolate_wfcs:<br> the matrix <psi(t-dt)|psi(t)> has 6 small (< 0.1) eigenvalues<br>
Check: negative starting charge= NaN<br> first order charge density extrapolation<br> NEW k-points:<br> k( 1) = ( NaN NaN NaN), wk = 2.0000000<br> Check: negative starting charge= NaN<br>
<br> total cpu time spent up to now is 2.30 secs<br><br> per-process dynamical memory: 3.5 Mb<br><br> Self-consistent Calculation<br><br> iteration # 1 ecut= 25.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br>
<br>########################################################## <br><br>This is my parameters for the calculations:<br><br><br> &CONTROL<br> calculation = "vc-md" ,<br> restart_mode = 'from_scratch' ,<br>
outdir='/home/wangvei/tmp/' ,<br> pseudo_dir = "/home/wangvei/works/quantum-espresso/pseudo",<br> disk_io = 'default' ,<br> verbosity = 'default' ,<br> tstress = .true. ,<br>
tprnfor = .true. ,<br> nstep = 300 ,<br> etot_conv_thr = 1.0E-5 ,<br> forc_conv_thr = 1.0D-4 ,<br> iprint = 1 ,<br> max_seconds = 6000 ,<br> dt = 20 ,<br> /<br> &SYSTEM<br> ibrav = 4 ,<br> celldm(1)=6.07<br>
celldm(3)=1.6235<br> nat = 2 ,<br> ntyp = 1 ,<br> ecutwfc = 25.0 ,<br> ecutrho = 100.0 ,<br>! nbnd = 9 ,<br> occupations = 'smearing' ,<br> smearing = "gaussian",<br> degauss = 0.02D0,<br>
nosym=.true.<br> /<br> &ELECTRONS<br> electron_maxstep = 70 ,<br> conv_thr = 1.0d-7 ,<br> diagonalization = 'david' ,<br> /<br> &IONS<br> tempw=700.0D0,<br> ion_temperature='rescale-T'<br>
delta_t=1.0<br> pot_extrapolation='second-order'<br> wfc_extrapolation='second-order'<br> /<br> &CELL<br> cell_dynamics = 'pr' ,<br> press = 72000000.0D0, ! 72GPa<br>! wmass = 0.02<br>
cell_factor=10,<br> /<br>ATOMIC_SPECIES<br>Mg 24.0 Mg.pz-n-vbc.UPF<br>ATOMIC_POSITIONS crystal<br>Mg 0.33333 0.66667 0.25000<br>Mg 0.66667 0.33333 0.75000<br>K_POINTS automatic<br> 1 1 1 1 1 1<br><br>
Sincerely yours<br>WANG<br><br>