Re: [QE-users] vc-relax and temperature

Hi Sergey, The ion_temperature flag only works with molecular dynamics, not with vc-relax which is used to find the optimum cell at 0 K. If you want temperature control and variable cell, you should use calculation = ‘vc-md’ Zeeshan -- Zeeshan Ahmad Postdoctoral Researcher Pritzker School of

[QE-users] vc-relax and temperature

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 =   1.00d-06  forc_conv_thr =   1.00d-04  outdir = './tmp/'  tprnfor = .true.  tstress = .true.  verbos