[Pw_forum] Calculation of Gibbs free energy for NO2 gas

Rolly Ng rollyng at gmail.com
Sat Sep 3 20:17:00 CEST 2016

Dear QE experts,

I am trying to calculate the Gibbs free energy of a NO2 gas molecule via 
the following steps,

1) pw.x to "relax" a NO2 gas molecule in a cube box

2) pw.x to calculate the "scf" energy with the relaxed NO2 gas geometry, 
using only 1 K-point at 0 0 0. (NO2_scf.in)

3) ph.x to calculate the phonon dispersion using the same K-point. 

4) q2r.x to calculate the interatomic force constants. (NO2_q2r.in)

5) matdyn.x to produce the phonon dos for F_QHA.x (NO2_matdyn.in)

6) F_QHA.x to calculate the Gibbs free energy

However, 2 problems are spotted in the phonon dos produced in step 5, i) 
there are negative frequencies in the first column and ii) the dos 
column is all zero? (NO2_matdyn.dos as attached)

Could any one please take a look at my input files and point the correct 

Thank you,

PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538

-------------- next part --------------
	     asr = 'no' ,
   	amass(1) = 14.006700d0 ,
   	amass(2) = 15.999400d0 ,
	   flfrc = '/home/MS70/rolly/NO2/NO2.fc' ,
	     dos = .true. ,
	     nk1 = 1 ,
	     nk2 = 1 ,
	     nk3 = 1 ,
	   flfrq = '/home/MS70/rolly/NO2/NO2_matdyn.freq' ,
	   fldos = '/home/MS70/rolly/NO2/NO2_matdyn.dos' ,
	   flvec = '/home/MS70/rolly/NO2/NO2_matdyn.modes' ,
-------------- next part --------------
   	  outdir = '/home/MS70/rolly/NO2' ,
   	  prefix = 'NO2_scf' ,
   	amass(1) = 14.006700d0 ,
   	amass(2) = 15.999400d0 ,
	  tr2_ph = 1.0d-14 ,
   	  fildyn = '/home/MS70/rolly/NO2/NO2.dynG' ,
   	   trans = .true. ,
	   ldisp = .true. ,
	     nq1 = 1 ,
	     nq2 = 1 ,
	     nq3 = 1 ,
 0.0 0.0 0.0
-------------- next part --------------
   	  fildyn = '/home/MS70/rolly/NO2/NO2.dynG' ,
	    zasr = ' no' ,
	  flfrc = '/home/MS70/rolly/NO2/NO2.fc' ,
-------------- next part --------------
                 calculation = 'scf' ,
                      outdir = '/home/MS70/rolly/NO2' ,
                  pseudo_dir = '/home/MS70/SSSP_acc_PBE' ,
                      prefix = 'NO2_scf' ,
                   verbosity = 'low' ,
               etot_conv_thr = 1.0D-5 ,
               forc_conv_thr = 1.0D-4 ,
                       nstep = 100 ,
                     tstress = .false. ,
                     tprnfor = .false. ,

  	               ibrav = 0,
  		   celldm(1) = 28.3458918684d0,
  			 nat = 3,
  			ntyp = 2,
  		     ecutwfc = 70.0d0,
  		     ecutrho = 560.0d0,
  	 	   input_dft = 'PBE',
  		 occupations = 'smearing',
  		    smearing = 'gaussian',
  		     degauss = 0.002000d0,

	    electron_maxstep = 1000 ,
  	     diagonalization = 'david',
  		    conv_thr = 1d-10,
  		 mixing_mode = 'local-TF',
  		 mixing_beta = 0.300d0,

  N 14.006700d0 N.pbe.theos.UPF
  O 15.999400d0 O.pbe-n-kjpaw_psl.0.1.UPF

N        0.493255363   0.615654793   0.599063180
O        0.493236532   0.538172908   0.620266351
O        0.493234243   0.653836323   0.528392718

  0.0 0.0 0.0	1.0

  1.000000000000d0  0.000000000000d0  0.000000000000d0
  0.000000000000d0  1.217717561896d0  0.000000000000d0
  0.000000000000d0  0.000000000000d0  1.164297826858d0

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