[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.
(NO2_ph.in)

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
direction?

Thank you,
Rolly

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

-------------- next part --------------
&input
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 --------------
&INPUTPH
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 --------------
&INPUT
fildyn = '/home/MS70/rolly/NO2/NO2.dynG' ,
zasr = ' no' ,
flfrc = '/home/MS70/rolly/NO2/NO2.fc' ,
/
-------------- next part --------------
&CONTROL
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. ,
/

&SYSTEM
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,
/

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

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

ATOMIC_POSITIONS {alat}
N        0.493255363   0.615654793   0.599063180
O        0.493236532   0.538172908   0.620266351
O        0.493234243   0.653836323   0.528392718

K_POINTS
1
0.0 0.0 0.0	1.0

CELL_PARAMETERS {alat}
1.000000000000d0  0.000000000000d0  0.000000000000d0
0.000000000000d0  1.217717561896d0  0.000000000000d0
0.000000000000d0  0.000000000000d0  1.164297826858d0

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