<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt;color:#000000;"><div>Dear all,<br>I want to calculate IR spectrum with cp MD (cp.x) at the temperature of 100K(without elec-field).<br>And I just make a change the input file of example30 as follows. But in the ourput file<br>the temperature value: tempp changed every step. Can anyone tell me how can I <br>calculate IR with cp MD. Thanks in advance.<br><br>>&CONTROL<br>> calculation = 'cp',<br>> <span style="color: rgb(255, 0, 0);">restart_mode = 'from_scratch',</span><br> ><span style="color: rgb(255, 0, 0);"> nstep = 10000,</span><br>> iprint = 100,<br>> isave = 100,<br> > tstress = .FALSE.,<br> >tprnfor = .TRUE.,<br>> <span style="color: rgb(255, 0, 0);">tefield = .TRUE., </span><br>> prefix =
'mgo',<br>> dt=5.,<br>> pseudo_dir = '/ds13/zfliu/stsun/espresso-4.1/pseudo/',<br>> outdir='/ds13/zfliu/stsun/espresso-4.1/examples/example30/results/tmp'<br>>/<br>><br>>&SYSTEM<br>> ibrav = 1,<br>> celldm(1) = 15.912,<br>> celldm(2) = 0.0,<br>> celldm(3) = 0.0,<br>> celldm(4) = 0.0,<br> > celldm(5) = 0.0,<br> > celldm(6) = 0.0,<br>> nbnd=128,<br>> nelec=256,<br>> nat =64,<br>> ntyp =2,<br>> ecutwfc = 40,<br>> ecutrho = 250,<br>> nr1b= 30, nr2b = 30, nr3b = 30,<br>> nspin=1,<br>>/<br>><br>>&ELECTRONS<br>> emass = 250.d0,<br>> emass_cutoff = 3.d0,<br>> electron_dynamics='damp', ortho_max=30<br>> electron_damping=0.05<br>> startingwfc = 'random',<br>> ampre = 0.02,<br>> <span style="color: rgb(255, 0,
0);">efield = 0.0</span><br>> epol = 3<br>>/<br>><br>>&IONS<br>> ion_dynamics = 'verlet',<br>> ion_temperature = 'rescaling',<br>> <span style="color: rgb(255, 0, 0);"> tempw = 100,</span><br>>/<br>><br>>&CELL<br> > cell_dynamics = 'none',<br>>/<br>><br>>ATOMIC_SPECIES<br> >O 1.0 O.pz-rrkjus.UPF<br> >Mg 1.0 Mg.pz-n-vbc.UPF<br>>ATOMIC_POSITIONS (bohr)<br>>Mg 0.066300000 0.066300000 0.066300000<br>>...........<br></div></div><br>
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