Hello all,
I'm trying to perform vc-relax calculations using damped MD method. QE version 6.7. Here is the part of my input file:
&CONTROL
calculation = 'vc-relax'
etot_conv_thr = 1.0000000000d-06
forc_conv_thr = 1.0000000000d-04
outdir = './tmp/'
tprnfor = .true.
tstress = .true.
verbosity = 'low'
nstep = 300
dt = 50.0d0 ! 2fs timestep
/
&SYSTEM
ibrav = 0
nat = 84
nspin = 2
ntyp = 6
ecutwfc = 50.00
ecutrho = 400.00
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.015
starting_magnetization(1) = -1.0
starting_magnetization(2) = 1.0
/
&ELECTRONS
conv_thr = 1.0d-10
scf_must_converge = .false.
electron_maxstep = 50
mixing_beta = 0.2
startingpot = 'file'
/
&ions
ion_dynamics = 'damp'
ion_temperature = 'reduce-T'
tempw = 1000.00d0 !initial temperature
delta_t = 30.0d0
nraise = 10
pot_extrapolation = 'second_order'
wfc_extrapolation = 'second_order'
/
&cell
cell_dynamics = 'damp-w'
press_conv_thr = 0.05
cell_dofree = 'all'
press = 10.0
/
K_POINTS automatic
2 1 3 0 0 0
....
So, the goal is to start with T=1000 K and go down by 10 K. When I look at my output file, I see that temperature is 0 and does not change at all:
Ekin = 0.00000000 Ry T = 0.0 K Etot = -2876.41170851
Ekin = 0.00000244 Ry T = 0.0 K Etot = -2876.41170845
Ekin = 0.00000654 Ry T = 0.0 K Etot = -2876.41170862
Ekin = 0.00001080 Ry T = 0.0 K Etot = -2876.41170872
Ekin = 0.00001342 Ry T = 0.0 K Etot = -2876.41170901
Ekin = 0.00000711 Ry T = 0.0 K Etot = -2876.41171702
Ekin = 0.00000840 Ry T = 0.0 K Etot = -2876.41171760
Ekin = 0.00000870 Ry T = 0.0 K Etot = -2876.41171916
Ekin = 0.00001002 Ry T = 0.0 K Etot = -2876.41171991
Ekin = 0.00001177 Ry T = 0.0 K Etot = -2876.41172036
Ekin = 0.00001377 Ry T = 0.0 K Etot = -2876.41172073
Ekin = 0.00001586 Ry T = 0.0 K Etot = -2876.41172118
Ekin = 0.00001820 Ry T = 0.0 K Etot = -2876.41172153
Ekin = 0.00002099 Ry T = 0.0 K Etot = -2876.41172161
Ekin = 0.00002386 Ry T = 0.0 K Etot = -2876.41172176
Ekin = 0.00002671 Ry T = 0.0 K Etot = -2876.41172211
Ekin = 0.00002980 Ry T = 0.0 K Etot = -2876.41172240
Ekin = 0.00003324 Ry T = 0.0 K Etot = -2876.41172252
Ekin = 0.00003683 Ry T = 0.0 K Etot = -2876.41172268
Ekin = 0.00004054 Ry T = 0.0 K Etot = -2876.41172293
Ekin = 0.00004397 Ry T = 0.0 K Etot = -2876.41172366
Ekin = 0.00004755 Ry T = 0.0 K Etot = -2876.41172445
Ekin = 0.00005169 Ry T = 0.0 K Etot = -2876.41172487
Ekin = 0.00005627 Ry T = 0.0 K Etot = -2876.41172507
Ekin = 0.00006112 Ry T = 0.0 K Etot = -2876.41172519
Ekin = 0.00006620 Ry T = 0.0 K Etot = -2876.41172529
Ekin = 0.00007149 Ry T = 0.0 K Etot = -2876.41172538
Ekin = 0.00007702 Ry T = 0.0 K Etot = -2876.41172545
Ekin = 0.00008276 Ry T = 0.0 K Etot = -2876.41172550
Ekin = 0.00008872 Ry T = 0.0 K Etot = -2876.41172555
Ekin = 0.00009486 Ry T = 0.0 K Etot = -2876.41172562
I'm confused. It seems that my temperature settings are ignored. I played with "dt" timestep (increased up to 100), and output shows again initial temperature 0 and after 4 MD steps it jumped to "*****" value and calculations have diverged.
What am I doing wrong? Why the initial temperature was not inforced?
Thanks,
Sergey
ISF
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