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Simple example for computing IR/Raman espectra with ph.x from scf to final graph. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10648 c92efa57-630b-4861-b058-cf58834340f0
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julenl 2013-12-27 21:14:50 +00:00
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This example shows how to create Infrared and Raman spectra using pw.x, ph.x and dynmat.x
The example is divided on two parts, the first one is an example of a molecule (CO2) and the second one is a solid (ZnO-Wurtzite) which are computed in a similar way, but with some small differences. With metals the occupation is determined by smearing and as it is a solid there should be more k-points. For the phonon calculation, the "epsil" should be set to .false. for ZnO, otherwise the code will not be able to compute the dielectric constant and will crash. But it can be set to .true. in the case of CO2.
Each section consists of 4 steps:
1) Optimize the wavefunction by performing an Self Consistent Field (scf) calculation with pw.x
Input Outputs
co2.scf.in co2.scf.out (CO2.* in the temporal folder)
zno.scf.in zno.scf.out (ZNO.* in the temporal folder)
2) Calculate the vibrational frequencies (normal modes/phonons) with ph.x
Input Outputs
co2.ph.in (< CO2.* from the $tmp) co2.ph.out, dmat.co2
zno.ph.in (< ZNO.* from the $tmp) zno.ph.out, dmat.zno
3) Extract the phonon information from ph.x output using dynmat.x
Input Output
co2.dm.in (< dmat.co2) co2.dm.out
zno.dm.in (< dmat.zno) zno.dm.out
4) Parse the dynmat.x output section that contains the spectra data and plot it with gnuplot
Input Output
plot_command_co2.cmd Pop-Up gnuplot graph window
plot_command_zno.cmd Pop-Up gnuplot graph window
When runing in parallel (4 cores), it takes some 17 min to run on a i7-2,83GHz machine.
Julen Larrucea,
HMI-Group, University of Bremen, Germany.
www.larrucea.eu
Acknowledgements to Nicola Seriani and Tatjana Dabrowski for discussion and support.

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&input fildyn='dmat.co2', asr='zero-dim' /

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Program DYNMAT v.5.0.2 (svn rev. 9392) starts on 18Dec2013 at 16: 5:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Parallel version (MPI), running on 1 processors
Reading Dynamical Matrix from file dmat.co2
...Force constants read
...epsilon and Z* read
Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.484612E+00
Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.133996E+01
A direction for q was not specified:TO-LO splitting will be absent
Max |d(i,j)-d*(j,i)| = 0.000271
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1766%
Polarizability (A^3 units)
multiply by 0.971500 for Clausius-Mossotti correction
3.208297 1.105293 -0.000269
1.105293 3.208297 -0.000269
0.000036 0.000036 2.126501
IR activities are in (D/A)^2/amu units
# mode [cm-1] [THz] IR
1 -847.61 -25.4106 0.0282
2 -27.62 -0.8281 0.0000
3 0.09 0.0027 0.0000
4 19.49 0.5843 0.0000
5 80.13 2.4022 0.0000
6 589.58 17.6751 0.0441
7 621.85 18.6425 0.4203
8 1323.09 39.6652 0.0030
9 2354.31 70.5805 13.0965
DYNMAT : 0.01s CPU 0.29s WALL
This run was terminated on: 16: 5:14 18Dec2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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Normal modes for CO2
&inputph
tr2_ph=1.0d-14,
prefix='CO2',
amass(1)=12.010,
amass(2)=15.999,
outdir='/home/larrucea/tmp'
epsil=.true.,
trans=.true.,
asr=.true.
fildyn='dmat.co2'
/
0.0 0.0 0.0

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Program PHONON v.5.0.2 (svn rev. 9392) starts on 18Dec2013 at 16: 1:13
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Parallel version (MPI), running on 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
Ultrasoft (Vanderbilt) Pseudopotentials
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0)
EXX-fraction = 0.00
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 624 624 155 33118 33118 4141
Max 626 626 157 33119 33119 4142
Sum 4997 4997 1245 264947 264947 33131
Calculation of q = 0.0000000 0.0000000 0.0000000
bravais-lattice index = 1
lattice parameter (alat) = 14.0000 a.u.
unit-cell volume = 2744.0000 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
kinetic-energy cut-off = 80.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 14.00000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 1.0000 0.0000 )
a(3) = ( 0.0000 0.0000 1.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.0000 0.0000 )
b(2) = ( 0.0000 1.0000 0.0000 )
b(3) = ( 0.0000 0.0000 1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 C 12.0100 tau( 1) = ( 0.40495 0.40495 0.47845 )
2 O 15.9990 tau( 2) = ( 0.51771 0.51771 0.47833 )
3 O 15.9990 tau( 3) = ( 0.29217 0.29217 0.47833 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
3 Sym.Ops. (with q -> -q+G )
G cutoff = 1588.7162 ( 33119 G-vectors) FFT grid: ( 80, 80, 80)
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
PseudoPot. # 1 for C read from file:
/home/larrucea/Software/MM/espresso-5.0.2/pseudo/C.pbe-hgh.UPF
MD5 check sum: ed0ff1be5acbec0ee5a67afb7c79c4ea
Pseudo is Norm-conserving, Zval = 4.0
Generated in analytical, separable form
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for O read from file:
/home/larrucea/Software/MM/espresso-5.0.2/pseudo/O.pbe-hgh.UPF
MD5 check sum: 0b0df8fcf23074762ddfb0dec18a8ef5
Pseudo is Norm-conserving, Zval = 6.0
Generated in analytical, separable form
Using radial grid of 1095 points, 1 beta functions with:
l(1) = 0
k=gamma and q=gamma tricks are used
Electric field:
Dielectric constant and polarizability
Born effective charges as d Force / d E
Atomic displacements:
There are 9 irreducible representations
Representation 1 1 modes - Calculated using asr
Representation 2 1 modes - Calculated using asr
Representation 3 1 modes - Calculated using asr
Representation 4 1 modes -A To be done
Representation 5 1 modes -A To be done
Representation 6 1 modes -A To be done
Representation 7 1 modes -A To be done
Representation 8 1 modes -A To be done
Representation 9 1 modes -A To be done
Alpha used in Ewald sum = 2.8000
PHONON : 1.78s CPU 2.96s WALL
Electric Fields Calculation
iter # 1 total cpu time : 14.8 secs av.it.: 6.7
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-07
iter # 2 total cpu time : 26.4 secs av.it.: 14.0
thresh= 0.147E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.722E-07
iter # 3 total cpu time : 36.2 secs av.it.: 12.3
thresh= 0.269E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.819E-09
iter # 4 total cpu time : 46.9 secs av.it.: 13.3
thresh= 0.286E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.730E-11
iter # 5 total cpu time : 57.1 secs av.it.: 14.7
thresh= 0.270E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.313E-11
iter # 6 total cpu time : 67.8 secs av.it.: 13.7
thresh= 0.177E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-13
iter # 7 total cpu time : 75.4 secs av.it.: 14.7
thresh= 0.113E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.895E-14
End of electric fields calculation
Dielectric constant in cartesian axis
( 1.099150965 0.034158567 0.000001124 )
( 0.034158567 1.099150965 0.000001124 )
( -0.000008310 -0.000008310 1.065718541 )
Polarizability (a.u.)^3 Polarizability (A^3)
20.96 7.46 0.00 3.1057 1.1053 -0.0003
7.46 20.96 0.00 1.1053 3.1057 -0.0003
0.00 0.00 14.04 0.0000 0.0000 2.0809
Effective charges (d Force / dE) in cartesian axis
atom 1 C
Ex ( 1.32753 0.92089 0.00002 )
Ey ( 0.92089 1.32753 0.00002 )
Ez ( 0.00057 0.00057 0.40520 )
atom 2 O
Ex ( -0.64205 -0.45726 0.00116 )
Ey ( -0.45726 -0.64205 0.00116 )
Ez ( -0.00461 -0.00461 -0.19310 )
atom 3 O
Ex ( -0.64400 -0.45828 -0.00137 )
Ey ( -0.45828 -0.64400 -0.00137 )
Ez ( 0.00502 0.00502 -0.19334 )
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 79.7 secs av.it.: 9.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-06
iter # 2 total cpu time : 83.1 secs av.it.: 15.0
thresh= 0.451E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.141E-06
iter # 3 total cpu time : 86.6 secs av.it.: 14.0
thresh= 0.376E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.454E-07
iter # 4 total cpu time : 90.1 secs av.it.: 14.0
thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.214E-08
iter # 5 total cpu time : 93.7 secs av.it.: 15.0
thresh= 0.463E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-09
iter # 6 total cpu time : 97.2 secs av.it.: 14.0
thresh= 0.114E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.330E-11
iter # 7 total cpu time : 100.9 secs av.it.: 15.0
thresh= 0.182E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.761E-13
iter # 8 total cpu time : 104.9 secs av.it.: 15.0
thresh= 0.276E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 108.6 secs av.it.: 9.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-06
iter # 2 total cpu time : 111.9 secs av.it.: 15.0
thresh= 0.451E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.141E-06
iter # 3 total cpu time : 115.5 secs av.it.: 14.0
thresh= 0.376E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.454E-07
iter # 4 total cpu time : 119.1 secs av.it.: 14.0
thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.214E-08
iter # 5 total cpu time : 122.9 secs av.it.: 15.0
thresh= 0.463E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-09
iter # 6 total cpu time : 127.3 secs av.it.: 14.0
thresh= 0.114E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.330E-11
iter # 7 total cpu time : 130.7 secs av.it.: 15.0
thresh= 0.182E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.761E-13
iter # 8 total cpu time : 133.8 secs av.it.: 15.0
thresh= 0.276E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 137.1 secs av.it.: 8.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-06
iter # 2 total cpu time : 140.1 secs av.it.: 14.0
thresh= 0.373E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.681E-08
iter # 3 total cpu time : 143.0 secs av.it.: 14.0
thresh= 0.825E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.912E-10
iter # 4 total cpu time : 146.3 secs av.it.: 14.0
thresh= 0.955E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-10
iter # 5 total cpu time : 149.7 secs av.it.: 15.0
thresh= 0.324E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.233E-10
iter # 6 total cpu time : 153.0 secs av.it.: 13.0
thresh= 0.483E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-12
iter # 7 total cpu time : 156.6 secs av.it.: 15.0
thresh= 0.331E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.626E-13
iter # 8 total cpu time : 159.4 secs av.it.: 14.0
thresh= 0.250E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 7 mode # 7
Self-consistent Calculation
iter # 1 total cpu time : 162.7 secs av.it.: 9.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E-06
iter # 2 total cpu time : 166.2 secs av.it.: 15.0
thresh= 0.451E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-06
iter # 3 total cpu time : 169.6 secs av.it.: 15.0
thresh= 0.376E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-07
iter # 4 total cpu time : 173.3 secs av.it.: 13.0
thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.213E-08
iter # 5 total cpu time : 176.9 secs av.it.: 14.0
thresh= 0.461E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-09
iter # 6 total cpu time : 180.6 secs av.it.: 14.0
thresh= 0.114E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.322E-11
iter # 7 total cpu time : 184.0 secs av.it.: 15.0
thresh= 0.179E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.754E-13
iter # 8 total cpu time : 186.9 secs av.it.: 15.0
thresh= 0.275E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 8 mode # 8
Self-consistent Calculation
iter # 1 total cpu time : 190.1 secs av.it.: 9.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E-06
iter # 2 total cpu time : 193.4 secs av.it.: 15.0
thresh= 0.451E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-06
iter # 3 total cpu time : 196.8 secs av.it.: 15.0
thresh= 0.376E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-07
iter # 4 total cpu time : 200.2 secs av.it.: 13.0
thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.213E-08
iter # 5 total cpu time : 203.5 secs av.it.: 14.0
thresh= 0.461E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-09
iter # 6 total cpu time : 206.9 secs av.it.: 14.0
thresh= 0.114E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.322E-11
iter # 7 total cpu time : 210.6 secs av.it.: 15.0
thresh= 0.179E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.754E-13
iter # 8 total cpu time : 213.2 secs av.it.: 15.0
thresh= 0.275E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 9 mode # 9
Self-consistent Calculation
iter # 1 total cpu time : 216.3 secs av.it.: 8.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-06
iter # 2 total cpu time : 219.7 secs av.it.: 14.0
thresh= 0.373E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.681E-08
iter # 3 total cpu time : 222.9 secs av.it.: 14.0
thresh= 0.825E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.906E-10
iter # 4 total cpu time : 226.1 secs av.it.: 14.0
thresh= 0.952E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-10
iter # 5 total cpu time : 229.3 secs av.it.: 15.0
thresh= 0.329E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.241E-10
iter # 6 total cpu time : 232.5 secs av.it.: 13.0
thresh= 0.491E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-12
iter # 7 total cpu time : 235.9 secs av.it.: 15.0
thresh= 0.319E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.611E-13
iter # 8 total cpu time : 238.4 secs av.it.: 14.0
thresh= 0.247E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Dielectric constant in cartesian axis
( 1.099150965 0.034158567 0.000001124 )
( 0.034158567 1.099150965 0.000001124 )
( -0.000008310 -0.000008310 1.065718541 )
Polarizability (a.u.)^3 Polarizability (A^3)
20.96 7.46 0.00 3.1057 1.1053 -0.0003
7.46 20.96 0.00 1.1053 3.1057 -0.0003
0.00 0.00 14.04 0.0000 0.0000 2.0809
Effective charges (d Force / dE) in cartesian axis
atom 1 C
Ex ( 1.32753 0.92089 0.00002 )
Ey ( 0.92089 1.32753 0.00002 )
Ez ( 0.00057 0.00057 0.40520 )
atom 2 O
Ex ( -0.64205 -0.45726 0.00116 )
Ey ( -0.45726 -0.64205 0.00116 )
Ez ( -0.00461 -0.00461 -0.19310 )
atom 3 O
Ex ( -0.64400 -0.45828 -0.00137 )
Ey ( -0.45828 -0.64400 -0.00137 )
Ez ( 0.00502 0.00502 -0.19334 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = -4.960792 [THz] = -165.474219 [cm-1]
omega( 2) = -2.942471 [THz] = -98.150284 [cm-1]
omega( 3) = -1.691658 [THz] = -56.427634 [cm-1]
omega( 4) = -0.708715 [THz] = -23.640177 [cm-1]
omega( 5) = -0.060463 [THz] = -2.016821 [cm-1]
omega( 6) = 18.444246 [THz] = 615.233832 [cm-1]
omega( 7) = 18.681006 [THz] = 623.131275 [cm-1]
omega( 8) = 39.307516 [THz] = 1311.157615 [cm-1]
omega( 9) = 70.453312 [THz] = 2350.069540 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
omega( 1 - 1) = -165.5 [cm-1] --> ?
omega( 2 - 2) = -98.2 [cm-1] --> ?
omega( 3 - 3) = -56.4 [cm-1] --> ?
omega( 4 - 4) = -23.6 [cm-1] --> ?
omega( 5 - 5) = -2.0 [cm-1] --> ?
omega( 6 - 6) = 615.2 [cm-1] --> A'' I+R
omega( 7 - 7) = 623.1 [cm-1] --> A' I+R
omega( 8 - 8) = 1311.2 [cm-1] --> A' I+R
omega( 9 - 9) = 2350.1 [cm-1] --> A' I+R
PHONON : 2m10.76s CPU 4m 0.67s WALL
INITIALIZATION:
phq_setup : 0.16s CPU 0.24s WALL ( 1 calls)
phq_init : 0.86s CPU 0.97s WALL ( 1 calls)
phq_init : 0.86s CPU 0.97s WALL ( 1 calls)
init_vloc : 0.04s CPU 0.04s WALL ( 1 calls)
init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 42.44s CPU 73.31s WALL ( 1 calls)
dielec : 0.02s CPU 0.02s WALL ( 1 calls)
zstar_eu : 1.00s CPU 1.05s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.08s CPU 0.17s WALL ( 1 calls)
phqscf : 85.50s CPU 162.34s WALL ( 1 calls)
dynmatrix : 0.01s CPU 0.21s WALL ( 1 calls)
phqscf : 85.50s CPU 162.34s WALL ( 1 calls)
solve_linter : 84.67s CPU 158.01s WALL ( 6 calls)
drhodv : 0.74s CPU 0.76s WALL ( 6 calls)
dynmat0 : 0.08s CPU 0.17s WALL ( 1 calls)
dynmat_us : 0.04s CPU 0.05s WALL ( 1 calls)
d2ionq : 0.03s CPU 0.03s WALL ( 1 calls)
dynmat_us : 0.04s CPU 0.05s WALL ( 1 calls)
phqscf : 85.50s CPU 162.34s WALL ( 1 calls)
solve_linter : 84.67s CPU 158.01s WALL ( 6 calls)
solve_linter : 84.67s CPU 158.01s WALL ( 6 calls)
dvqpsi_us : 1.49s CPU 1.59s WALL ( 15 calls)
ortho : 0.26s CPU 0.26s WALL ( 72 calls)
cgsolve : 93.97s CPU 100.96s WALL ( 72 calls)
incdrhoscf : 8.63s CPU 9.47s WALL ( 69 calls)
vpsifft : 3.61s CPU 3.95s WALL ( 42 calls)
dv_of_drho : 11.50s CPU 13.07s WALL ( 69 calls)
mix_pot : 2.08s CPU 60.29s WALL ( 55 calls)
dvqpsi_us : 1.49s CPU 1.59s WALL ( 15 calls)
dvqpsi_us_on : 0.01s CPU 0.02s WALL ( 15 calls)
cgsolve : 93.97s CPU 100.96s WALL ( 72 calls)
ch_psi : 87.94s CPU 94.53s WALL ( 1273 calls)
ch_psi : 87.94s CPU 94.53s WALL ( 1273 calls)
h_psiq : 80.78s CPU 86.89s WALL ( 1273 calls)
last : 5.88s CPU 6.41s WALL ( 1273 calls)
h_psiq : 80.78s CPU 86.89s WALL ( 1273 calls)
firstfft : 37.14s CPU 40.16s WALL ( 8292 calls)
secondfft : 35.73s CPU 38.23s WALL ( 8292 calls)
add_vuspsi : 1.02s CPU 1.10s WALL ( 1273 calls)
incdrhoscf : 8.63s CPU 9.47s WALL ( 69 calls)
General routines
calbec : 2.85s CPU 3.07s WALL ( 2583 calls)
fft : 7.58s CPU 8.32s WALL ( 773 calls)
ffts : 0.62s CPU 0.64s WALL ( 69 calls)
fftw : 80.22s CPU 86.28s WALL ( 18888 calls)
davcio : 0.27s CPU 1.72s WALL ( 660 calls)
write_rec : 1.69s CPU 40.79s WALL ( 61 calls)
PHONON : 2m10.77s CPU 4m 0.67s WALL
This run was terminated on: 16: 5:14 18Dec2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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&CONTROL
calculation = "scf",
prefix = "CO2",
pseudo_dir = "/home/larrucea/Software/MM/espresso-5.0.2/pseudo",
outdir = "/home/larrucea/tmp",
/
&SYSTEM
ibrav = 1,
celldm(1) =14.0,
nat = 3,
ntyp = 2,
ecutwfc = 80.D0, !better 120
/
&ELECTRONS
conv_thr = 1.D-8,
mixing_beta = 0.7,
/
&IONS
/
ATOMIC_SPECIES
C 12.010 C.pbe-hgh.UPF
O 15.999 O.pbe-hgh.UPF
ATOMIC_POSITIONS (angstrom)
C 3.000042068 3.000042068 3.544613556
O 3.835408973 3.835408973 3.543705292
O 2.164548959 2.164548959 3.543681153
K_POINTS (automatic)
1 1 1 0 0 0

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Program PWSCF v.5.0.2 (svn rev. 9392) starts on 18Dec2013 at 16: 1: 2
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Parallel version (MPI), running on 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 624 624 155 33118 33118 4141
Max 626 626 157 33119 33119 4142
Sum 4997 4997 1245 264947 264947 33131
bravais-lattice index = 1
lattice parameter (alat) = 14.0000 a.u.
unit-cell volume = 2744.0000 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 16.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 14.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for C read from file:
/home/larrucea/Software/MM/espresso-5.0.2/pseudo/C.pbe-hgh.UPF
MD5 check sum: 0e67d267521f6aebc6a2c9accb749a71
Pseudo is Norm-conserving, Zval = 4.0
Generated in analytical, separable form
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for O read from file:
/home/larrucea/Software/MM/espresso-5.0.2/pseudo/O.pbe-hgh.UPF
MD5 check sum: 631417d4da25374a53828d646ac41374
Pseudo is Norm-conserving, Zval = 6.0
Generated in analytical, separable form
Using radial grid of 1095 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
C 4.00 12.01000 C( 1.00)
O 6.00 15.99900 O( 1.00)
2 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.4049470 0.4049470 0.4784535 )
2 O tau( 2) = ( 0.5177052 0.5177052 0.4783309 )
3 O tau( 3) = ( 0.2921718 0.2921718 0.4783276 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 264947 G-vectors FFT dimensions: ( 80, 80, 80)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.51 Mb ( 4142, 8)
NL pseudopotentials 0.19 Mb ( 4142, 3)
Each V/rho on FFT grid 0.98 Mb ( 64000)
Each G-vector array 0.25 Mb ( 33119)
G-vector shells 0.01 Mb ( 1309)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.02 Mb ( 4142, 32)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 3, 8)
Arrays for rho mixing 7.81 Mb ( 64000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.014798
starting charge 15.99996, renormalised to 16.00000
negative rho (up, down): 0.148E-01 0.000E+00
Starting wfc are 12 randomized atomic wfcs
total cpu time spent up to now is 1.2 secs
per-process dynamical memory: 23.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 0.391E-02 0.000E+00
total cpu time spent up to now is 2.1 secs
total energy = -74.76849090 Ry
Harris-Foulkes estimate = -74.91461662 Ry
estimated scf accuracy < 0.24326836 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-03, avg # of iterations = 3.0
negative rho (up, down): 0.236E-02 0.000E+00
total cpu time spent up to now is 3.0 secs
total energy = -74.80467213 Ry
Harris-Foulkes estimate = -74.94974173 Ry
estimated scf accuracy < 0.32231025 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-03, avg # of iterations = 3.0
negative rho (up, down): 0.277E-03 0.000E+00
total cpu time spent up to now is 3.8 secs
total energy = -74.86657742 Ry
Harris-Foulkes estimate = -74.86758083 Ry
estimated scf accuracy < 0.00376883 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.36E-05, avg # of iterations = 2.0
negative rho (up, down): 0.196E-04 0.000E+00
total cpu time spent up to now is 4.6 secs
total energy = -74.86714638 Ry
Harris-Foulkes estimate = -74.86724830 Ry
estimated scf accuracy < 0.00030159 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.88E-06, avg # of iterations = 3.0
negative rho (up, down): 0.346E-06 0.000E+00
total cpu time spent up to now is 5.6 secs
total energy = -74.86721758 Ry
Harris-Foulkes estimate = -74.86721775 Ry
estimated scf accuracy < 0.00000223 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.39E-08, avg # of iterations = 4.0
negative rho (up, down): 0.537E-07 0.000E+00
total cpu time spent up to now is 6.6 secs
total energy = -74.86721830 Ry
Harris-Foulkes estimate = -74.86721976 Ry
estimated scf accuracy < 0.00000384 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.39E-08, avg # of iterations = 3.0
total cpu time spent up to now is 7.4 secs
total energy = -74.86721901 Ry
Harris-Foulkes estimate = -74.86721905 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 33131 PWs) bands (ev):
-28.4040 -27.4294 -13.1821 -11.9400 -11.7966 -11.7929 -8.2373 -8.2344
! total energy = -74.86721904 Ry
Harris-Foulkes estimate = -74.86721904 Ry
estimated scf accuracy < 5.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -137.19544407 Ry
hartree contribution = 70.85175214 Ry
xc contribution = -17.17569023 Ry
ewald contribution = 8.65216311 Ry
convergence has been achieved in 8 iterations
Writing output data file CO2.save
init_run : 0.71s CPU 0.89s WALL ( 1 calls)
electrons : 3.95s CPU 6.69s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.15s CPU 0.15s WALL ( 1 calls)
potinit : 0.26s CPU 0.26s WALL ( 1 calls)
Called by electrons:
c_bands : 1.87s CPU 2.29s WALL ( 8 calls)
sum_band : 0.54s CPU 0.67s WALL ( 8 calls)
v_of_rho : 1.11s CPU 1.34s WALL ( 9 calls)
mix_rho : 0.24s CPU 0.32s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 17 calls)
cegterg : 1.86s CPU 2.28s WALL ( 8 calls)
Called by *egterg:
h_psi : 1.67s CPU 2.04s WALL ( 31 calls)
g_psi : 0.01s CPU 0.01s WALL ( 22 calls)
cdiaghg : 0.06s CPU 0.07s WALL ( 30 calls)
Called by h_psi:
add_vuspsi : 0.02s CPU 0.02s WALL ( 31 calls)
General routines
calbec : 0.03s CPU 0.04s WALL ( 31 calls)
fft : 0.82s CPU 0.96s WALL ( 98 calls)
fftw : 1.66s CPU 2.03s WALL ( 474 calls)
davcio : 0.00s CPU 0.01s WALL ( 8 calls)
Parallel routines
fft_scatter : 1.58s CPU 1.85s WALL ( 572 calls)
PWSCF : 4.95s CPU 9.38s WALL
This run was terminated on: 16: 1:12 18Dec2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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Dynamical matrix file
2 3 1 14.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 'C ' 10946.4453480086
2 'O ' 14582.1964298742
1 1 0.4049469925 0.4049469925 0.4784534906
2 2 0.5177051833 0.5177051833 0.4783308927
3 2 0.2921717667 0.2921717667 0.4783276344
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 0.000000000 )
1 1
1.98005021 0.00000000 1.70344777 0.00000000 0.00006111 0.00000000
1.70344777 0.00000000 1.98005021 0.00000000 0.00006111 0.00000000
0.00010355 0.00000000 0.00010355 0.00000000 0.26050474 0.00000000
1 2
-0.93623623 0.00000000 -0.84733817 0.00000000 0.00974008 0.00000000
-0.84733817 0.00000000 -0.93623623 0.00000000 0.00974008 0.00000000
0.00971145 0.00000000 0.00971145 0.00000000 -0.12329382 0.00000000
1 3
-0.92995295 0.00000000 -0.84712604 0.00000000 0.00822866 0.00000000
-0.84712604 0.00000000 -0.92995295 0.00000000 0.00822866 0.00000000
0.00826141 0.00000000 0.00826141 0.00000000 -0.12245610 0.00000000
2 1
-0.99007723 0.00000000 -0.85286894 0.00000000 0.00050618 0.00000000
-0.85286894 0.00000000 -0.99007723 0.00000000 0.00050618 0.00000000
-0.00006619 0.00000000 -0.00006619 0.00000000 -0.13012129 0.00000000
2 2
0.98185056 0.00000000 0.95238575 0.00000000 -0.00978496 0.00000000
0.95238575 0.00000000 0.98185056 0.00000000 -0.00978496 0.00000000
-0.00973398 0.00000000 -0.00973398 0.00000000 0.05607400 0.00000000
2 3
-0.04561744 0.00000000 -0.10504762 0.00000000 -0.00003420 0.00000000
-0.10504762 0.00000000 -0.04561744 0.00000000 -0.00003420 0.00000000
-0.00000989 0.00000000 -0.00000989 0.00000000 0.06721891 0.00000000
3 1
-0.98997298 0.00000000 -0.85057883 0.00000000 -0.00056729 0.00000000
-0.85057883 0.00000000 -0.98997298 0.00000000 -0.00056729 0.00000000
-0.00003737 0.00000000 -0.00003737 0.00000000 -0.13038345 0.00000000
3 2
-0.04561433 0.00000000 -0.10504759 0.00000000 0.00004488 0.00000000
-0.10504759 0.00000000 -0.04561433 0.00000000 0.00004488 0.00000000
0.00002252 0.00000000 0.00002252 0.00000000 0.06721982 0.00000000
3 3
0.97557039 0.00000000 0.95217365 0.00000000 -0.00819446 0.00000000
0.95217365 0.00000000 0.97557039 0.00000000 -0.00819446 0.00000000
-0.00825151 0.00000000 -0.00825151 0.00000000 0.05523719 0.00000000
Dielectric Tensor:
1.099150964996 0.034158567333 -0.000008309826
0.034158567333 1.099150964996 -0.000008309826
0.000001124274 0.000001124274 1.065718541010
Effective Charges E-U: Z_{alpha}{s,beta}
atom # 1
1.327529989056 0.920885780510 0.000018119937
0.920885780510 1.327529989056 0.000018119937
0.000570943205 0.000570943205 0.405203630231
atom # 2
-0.642048541646 -0.457256279648 0.001159341429
-0.457256279648 -0.642048541646 0.001159341429
-0.004605264011 -0.004605264011 -0.193095815541
atom # 3
-0.643998140802 -0.458281815465 -0.001374014012
-0.458281815465 -0.643998140802 -0.001374014012
0.005020181855 0.005020181855 -0.193343112582
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = -4.960792 [THz] = -165.474219 [cm-1]
( -0.020949 0.000000 0.020670 0.000000 -0.000009 0.000000 )
( 0.466287 0.000000 -0.466567 0.000000 0.000026 0.000000 )
( -0.531202 0.000000 0.530895 0.000000 -0.000081 0.000000 )
omega( 2) = -2.942471 [THz] = -98.150284 [cm-1]
( 0.017204 0.000000 0.017305 0.000000 -0.011653 0.000000 )
( 0.020622 0.000000 0.020829 0.000000 0.694387 0.000000 )
( 0.014644 0.000000 0.014705 0.000000 -0.718197 0.000000 )
omega( 3) = -1.691658 [THz] = -56.427634 [cm-1]
( 0.348394 0.000000 -0.348031 0.000000 0.000012 0.000000 )
( 0.467622 0.000000 -0.467252 0.000000 0.000122 0.000000 )
( 0.400503 0.000000 -0.400123 0.000000 -0.000063 0.000000 )
omega( 4) = -0.708715 [THz] = -23.640177 [cm-1]
( 0.376986 0.000000 0.377358 0.000000 0.180881 0.000000 )
( 0.383844 0.000000 0.383926 0.000000 0.192525 0.000000 )
( 0.384081 0.000000 0.384744 0.000000 0.235408 0.000000 )
omega( 5) = -0.060463 [THz] = -2.016821 [cm-1]
( 0.143529 0.000000 0.143631 0.000000 -0.536244 0.000000 )
( 0.144443 0.000000 0.144464 0.000000 -0.563858 0.000000 )
( 0.144784 0.000000 0.144959 0.000000 -0.519197 0.000000 )
omega( 6) = 18.444246 [THz] = 615.233832 [cm-1]
( 0.650647 0.000000 -0.650607 0.000000 0.000054 0.000000 )
( -0.198267 0.000000 0.198316 0.000000 -0.000022 0.000000 )
( -0.193291 0.000000 0.193310 0.000000 -0.000014 0.000000 )
omega( 7) = 18.681006 [THz] = 623.131275 [cm-1]
( -0.009641 0.000000 -0.009719 0.000000 -0.888604 0.000000 )
( -0.007623 0.000000 -0.007601 0.000000 0.324521 0.000000 )
( -0.008648 0.000000 -0.008618 0.000000 0.323444 0.000000 )
omega( 8) = 39.307516 [THz] = 1311.157615 [cm-1]
( 0.000906 0.000000 0.000926 0.000000 0.001059 0.000000 )
( 0.499911 0.000000 0.499910 0.000000 -0.004760 0.000000 )
( -0.500057 0.000000 -0.500082 0.000000 0.003835 0.000000 )
omega( 9) = 70.453312 [THz] = 2350.069540 [cm-1]
( 0.626861 0.000000 0.626864 0.000000 -0.000929 0.000000 )
( -0.231810 0.000000 -0.231811 0.000000 0.001627 0.000000 )
( -0.230874 0.000000 -0.230883 0.000000 0.001381 0.000000 )
**************************************************************************

149
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Dynamical matrix file
2 4 0 6.3305825 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Basis vectors
1.558208960 0.000000000 0.000000000
0.000000000 0.866025400 -0.500000000
0.000000000 0.000000000 1.000000000
1 'Zn ' 59616.6564336298
2 'O ' 14582.1964298742
1 1 2.0109752870 0.4879332540 -0.0513605480
2 1 1.2347174210 0.1994733870 0.4483222270
3 2 1.0516790300 0.4882872220 -0.0518143330
4 2 1.8302513690 0.1998302620 0.4488107140
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 0.000000000 )
1 1
0.22274562 0.00000000 -0.00005499 0.00000000 -0.00008317 0.00000000
-0.00005499 0.00000000 -0.01985204 0.00000000 0.01165092 0.00000000
-0.00008317 0.00000000 0.01165092 0.00000000 0.01526610 0.00000000
1 2
-0.05933085 0.00000000 -0.00002993 0.00000000 0.00008551 0.00000000
-0.00010104 0.00000000 -0.00225752 0.00000000 -0.00001664 0.00000000
-0.00000335 0.00000000 -0.00001839 0.00000000 -0.00225835 0.00000000
1 3
-0.01042976 0.00000000 -0.00003397 0.00000000 0.00023397 0.00000000
-0.00014328 0.00000000 0.01210451 0.00000000 0.00007848 0.00000000
-0.00004607 0.00000000 0.00007979 0.00000000 0.01215704 0.00000000
1 4
-0.01321678 0.00000000 0.00002603 0.00000000 0.00007005 0.00000000
0.00009514 0.00000000 -0.03434948 0.00000000 -0.00019571 0.00000000
0.00001785 0.00000000 -0.00019392 0.00000000 -0.03562263 0.00000000
2 1
-0.05933085 0.00000000 -0.00010104 0.00000000 -0.00000335 0.00000000
-0.00002993 0.00000000 -0.00225752 0.00000000 -0.00001839 0.00000000
0.00008551 0.00000000 -0.00001664 0.00000000 -0.00225835 0.00000000
2 2
0.24229435 0.00000000 0.00018165 0.00000000 0.00003624 0.00000000
0.00018165 0.00000000 0.01758648 0.00000000 -0.00805266 0.00000000
0.00003624 0.00000000 -0.00805266 0.00000000 -0.01977259 0.00000000
2 3
-0.01059525 0.00000000 0.00022292 0.00000000 -0.00000990 0.00000000
0.00009152 0.00000000 -0.03421234 0.00000000 -0.00028924 0.00000000
0.00005683 0.00000000 -0.00028993 0.00000000 -0.03426770 0.00000000
2 4
-0.02277614 0.00000000 -0.00009490 0.00000000 -0.00018990 0.00000000
-0.00004122 0.00000000 0.01366591 0.00000000 0.00004719 0.00000000
0.00002248 0.00000000 0.00004514 0.00000000 0.01371272 0.00000000
3 1
-0.01042976 0.00000000 -0.00014328 0.00000000 -0.00004607 0.00000000
-0.00003397 0.00000000 0.01210451 0.00000000 0.00007979 0.00000000
0.00023397 0.00000000 0.00007848 0.00000000 0.01215704 0.00000000
3 2
-0.01059525 0.00000000 0.00009152 0.00000000 0.00005683 0.00000000
0.00022292 0.00000000 -0.03421234 0.00000000 -0.00028993 0.00000000
-0.00000990 0.00000000 -0.00028924 0.00000000 -0.03426770 0.00000000
3 3
0.04915869 0.00000000 -0.00003301 0.00000000 -0.00018809 0.00000000
-0.00003301 0.00000000 0.01420656 0.00000000 0.01658674 0.00000000
-0.00018809 0.00000000 0.01658674 0.00000000 0.04910452 0.00000000
3 4
-0.10436397 0.00000000 0.00003656 0.00000000 -0.00000849 0.00000000
-0.00014357 0.00000000 -0.03660524 0.00000000 -0.00001493 0.00000000
-0.00003087 0.00000000 -0.00001466 0.00000000 -0.03666670 0.00000000
4 1
-0.01321678 0.00000000 0.00009514 0.00000000 0.00001785 0.00000000
0.00002603 0.00000000 -0.03434948 0.00000000 -0.00019392 0.00000000
0.00007005 0.00000000 -0.00019571 0.00000000 -0.03562263 0.00000000
4 2
-0.02277614 0.00000000 -0.00004122 0.00000000 0.00002248 0.00000000
-0.00009490 0.00000000 0.01366591 0.00000000 0.00004514 0.00000000
-0.00018990 0.00000000 0.00004719 0.00000000 0.01371272 0.00000000
4 3
-0.10436397 0.00000000 -0.00014357 0.00000000 -0.00003087 0.00000000
0.00003656 0.00000000 -0.03660524 0.00000000 -0.00001466 0.00000000
-0.00000849 0.00000000 -0.00001493 0.00000000 -0.03666670 0.00000000
4 4
0.06605493 0.00000000 0.00006165 0.00000000 0.00014545 0.00000000
0.00006165 0.00000000 0.04694210 0.00000000 -0.00725274 0.00000000
0.00014545 0.00000000 -0.00725274 0.00000000 0.01139898 0.00000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = -6.046178 [THz] = -201.678787 [cm-1]
( -0.047313 0.000000 -0.000151 0.000000 0.000089 0.000000 )
( -0.058607 0.000000 -0.000004 0.000000 0.000106 0.000000 )
( -0.730790 0.000000 -0.001378 0.000000 -0.000914 0.000000 )
( -0.678431 0.000000 0.000157 0.000000 0.000890 0.000000 )
omega( 2) = -4.011160 [THz] = -133.797884 [cm-1]
( -0.000349 0.000000 -0.049780 0.000000 0.149832 0.000000 )
( 0.000701 0.000000 -0.150910 0.000000 0.097702 0.000000 )
( 0.001253 0.000000 -0.590981 0.000000 0.454589 0.000000 )
( -0.000029 0.000000 -0.249446 0.000000 0.569752 0.000000 )
omega( 3) = -3.480364 [THz] = -116.092438 [cm-1]
( 0.000148 0.000000 -0.120669 0.000000 -0.232393 0.000000 )
( -0.000014 0.000000 -0.156896 0.000000 0.031347 0.000000 )
( -0.000059 0.000000 -0.555563 0.000000 -0.151524 0.000000 )
( 0.000448 0.000000 -0.425731 0.000000 -0.626879 0.000000 )
omega( 4) = -2.768039 [THz] = -92.331850 [cm-1]
( -0.000325 0.000000 0.710266 0.000000 -0.260823 0.000000 )
( 0.000283 0.000000 -0.082407 0.000000 0.443064 0.000000 )
( 0.000234 0.000000 -0.169518 0.000000 0.278657 0.000000 )
( -0.000880 0.000000 0.320536 0.000000 -0.123562 0.000000 )
omega( 5) = -2.620256 [THz] = -87.402337 [cm-1]
( 0.000621 0.000000 0.408392 0.000000 0.024485 0.000000 )
( 0.000962 0.000000 -0.335755 0.000000 -0.710671 0.000000 )
( 0.000464 0.000000 -0.353947 0.000000 -0.241404 0.000000 )
( -0.000575 0.000000 0.118290 0.000000 0.131463 0.000000 )
omega( 6) = 2.420570 [THz] = 80.741512 [cm-1]
( 0.000482 0.000000 -0.084604 0.000000 0.327777 0.000000 )
( 0.000037 0.000000 -0.566450 0.000000 0.217259 0.000000 )
( -0.000378 0.000000 0.361809 0.000000 -0.348148 0.000000 )
( 0.000073 0.000000 0.405205 0.000000 -0.317858 0.000000 )
omega( 7) = 2.848468 [THz] = 95.014661 [cm-1]
( -0.000999 0.000000 -0.209736 0.000000 -0.482629 0.000000 )
( 0.000003 0.000000 -0.262590 0.000000 -0.055071 0.000000 )
( -0.000029 0.000000 0.384966 0.000000 0.379319 0.000000 )
( -0.000380 0.000000 0.381585 0.000000 0.461956 0.000000 )
omega( 8) = 5.719854 [THz] = 190.793792 [cm-1]
( -0.737512 0.000000 0.000872 0.000000 0.001427 0.000000 )
( -0.606780 0.000000 -0.000757 0.000000 -0.001212 0.000000 )
( 0.256935 0.000000 0.000971 0.000000 0.003822 0.000000 )
( 0.147798 0.000000 -0.001873 0.000000 -0.003407 0.000000 )
omega( 9) = 7.289872 [THz] = 243.163961 [cm-1]
( -0.636944 0.000000 -0.002937 0.000000 0.001786 0.000000 )
( 0.765478 0.000000 0.003130 0.000000 -0.001388 0.000000 )
( -0.086628 0.000000 -0.011427 0.000000 0.006545 0.000000 )
( 0.004574 0.000000 0.022318 0.000000 -0.011166 0.000000 )
omega(10) = 7.460279 [THz] = 248.848106 [cm-1]
( -0.004992 0.000000 0.082423 0.000000 -0.066331 0.000000 )
( 0.005303 0.000000 -0.074592 0.000000 0.069265 0.000000 )
( -0.000622 0.000000 0.339510 0.000000 -0.479071 0.000000 )
( 0.000486 0.000000 -0.684659 0.000000 0.406028 0.000000 )
omega(11) = 7.884432 [THz] = 262.996331 [cm-1]
( 0.000070 0.000000 -0.060931 0.000000 -0.065723 0.000000 )
( -0.002333 0.000000 0.065175 0.000000 0.076437 0.000000 )
( 0.001756 0.000000 -0.444463 0.000000 -0.676692 0.000000 )
( 0.001351 0.000000 0.455870 0.000000 0.344370 0.000000 )
omega(12) = 10.983380 [THz] = 366.366134 [cm-1]
( -0.003084 0.000000 0.000227 0.000000 0.000054 0.000000 )
( -0.022352 0.000000 -0.000115 0.000000 -0.000054 0.000000 )
( -0.675804 0.000000 -0.000537 0.000000 0.000672 0.000000 )
( 0.736735 0.000000 0.000249 0.000000 0.000581 0.000000 )
**************************************************************************

78
PHonon/examples/example15/reference/dynmat.axsf Normal file
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@ -0,0 +1,78 @@
ANIMSTEPS 12
CRYSTAL
PRIMVEC
5.219999979 0.000000000 0.000000000
0.000000000 2.901185069 -1.674999988
0.000000000 0.000000000 3.349999976
PRIMCOORD 1
4 1
Zn 6.73677 1.63458 -0.17206 0.00096 -0.01539 -0.01269
Zn 4.13630 0.66824 1.50188 0.00296 0.01440 0.00761
O 3.52312 1.63576 -0.17358 0.00096 0.07252 0.04190
O 6.13134 0.66943 1.50352 0.00302 -0.04019 -0.02623
PRIMCOORD 2
4 1
Zn 6.73677 1.63458 -0.17206 -0.01239 -0.04071 -0.01445
Zn 4.13630 0.66824 1.50188 -0.03473 0.04115 -0.00190
O 3.52312 1.63576 -0.17358 -0.01237 -0.02111 -0.04604
O 6.13134 0.66943 1.50352 -0.03474 0.02901 0.01764
PRIMCOORD 3
4 1
Zn 6.73677 1.63458 -0.17206 -0.03771 0.05367 -0.01682
Zn 4.13630 0.66824 1.50188 -0.02086 0.01496 -0.01299
O 3.52312 1.63576 -0.17358 -0.03773 0.03626 0.00548
O 6.13134 0.66943 1.50352 -0.02086 0.02577 -0.02681
PRIMCOORD 4
4 1
Zn 6.73677 1.63458 -0.17206 0.01706 0.01993 0.04878
Zn 4.13630 0.66824 1.50188 -0.00439 0.03835 0.02609
O 3.52312 1.63576 -0.17358 0.01708 0.03389 0.01566
O 6.13134 0.66943 1.50352 -0.00440 0.02969 0.04665
PRIMCOORD 5
4 1
Zn 6.73677 1.63458 -0.17206 0.03202 0.01405 -0.03077
Zn 4.13630 0.66824 1.50188 0.03217 0.03260 -0.01984
O 3.52312 1.63576 -0.17358 0.03202 0.00175 -0.03760
O 6.13134 0.66943 1.50352 0.03216 0.04024 -0.01563
PRIMCOORD 6
4 1
Zn 6.73677 1.63458 -0.17206 -0.02134 -0.00047 -0.02390
Zn 4.13630 0.66824 1.50188 0.02365 0.00720 0.05044
O 3.52312 1.63576 -0.17358 -0.02139 -0.04545 0.03652
O 6.13134 0.66943 1.50352 0.02367 0.03514 0.01288
PRIMCOORD 7
4 1
Zn 6.73677 1.63458 -0.17206 0.00564 0.00532 0.00503
Zn 4.13630 0.66824 1.50188 -0.00578 -0.00259 0.02740
O 3.52312 1.63576 -0.17358 0.00775 0.00174 -0.06112
O 6.13134 0.66943 1.50352 -0.00719 -0.01288 -0.07147
PRIMCOORD 8
4 1
Zn 6.73677 1.63458 -0.17206 0.00131 -0.01070 -0.00252
Zn 4.13630 0.66824 1.50188 -0.00121 -0.02209 0.00432
O 3.52312 1.63576 -0.17358 0.00011 0.05689 -0.01241
O 6.13134 0.66943 1.50352 -0.00049 0.07716 0.00504
PRIMCOORD 9
4 1
Zn 6.73677 1.63458 -0.17206 -0.02737 -0.01856 0.03409
Zn 4.13630 0.66824 1.50188 0.02740 0.01338 -0.02009
O 3.52312 1.63576 -0.17358 -0.02626 -0.00825 0.00647
O 6.13134 0.66943 1.50352 0.02617 0.02943 -0.06372
PRIMCOORD 10
4 1
Zn 6.73677 1.63458 -0.17206 -0.01942 -0.00005 -0.00003
Zn 4.13630 0.66824 1.50188 -0.01391 -0.00008 -0.00007
O 3.52312 1.63576 -0.17358 0.07643 0.00124 -0.00169
O 6.13134 0.66943 1.50352 0.05982 -0.00070 0.00208
PRIMCOORD 11
4 1
Zn 6.73677 1.63458 -0.17206 -0.02151 0.00023 0.00108
Zn 4.13630 0.66824 1.50188 0.02390 0.00021 0.00207
O 3.52312 1.63576 -0.17358 -0.00251 0.03308 -0.06349
O 6.13134 0.66943 1.50352 -0.00725 -0.03489 0.05059
PRIMCOORD 12
4 1
Zn 6.73677 1.63458 -0.17206 0.00860 0.00013 0.00068
Zn 4.13630 0.66824 1.50188 -0.01229 0.00034 0.00085
O 3.52312 1.63576 -0.17358 -0.05968 0.00813 -0.01782
O 6.13134 0.66943 1.50352 0.07478 -0.01008 0.01160

80
PHonon/examples/example15/reference/dynmat.mold Normal file
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@ -0,0 +1,80 @@
[Molden Format]
[FREQ]
0.00
0.00
0.00
0.00
0.00
0.00
47.34
105.62
157.77
214.72
276.27
337.53
[FR-COORD]
Zn 12.73064 3.08890 -0.32514
Zn 7.81648 1.26278 2.83814
O 6.65774 3.09114 -0.32801
O 11.58656 1.26504 2.84123
[FR-NORM-COORD]
vibration 1
0.00958 -0.15387 -0.12686
0.02956 0.14400 0.07613
0.00965 0.72516 0.41902
0.03016 -0.40188 -0.26228
vibration 2
-0.12390 -0.40708 -0.14448
-0.34730 0.41148 -0.01898
-0.12368 -0.21115 -0.46037
-0.34738 0.29012 0.17637
vibration 3
-0.37713 0.53674 -0.16822
-0.20864 0.14964 -0.12992
-0.37730 0.36258 0.05477
-0.20859 0.25766 -0.26807
vibration 4
0.17056 0.19929 0.48778
-0.04391 0.38350 0.26094
0.17077 0.33885 0.15659
-0.04403 0.29689 0.46646
vibration 5
0.32023 0.14048 -0.30768
0.32166 0.32595 -0.19839
0.32022 0.01752 -0.37598
0.32158 0.40241 -0.15632
vibration 6
-0.21343 -0.00471 -0.23895
0.23655 0.07201 0.50438
-0.21388 -0.45450 0.36519
0.23669 0.35142 0.12882
vibration 7
0.05642 0.05319 0.05031
-0.05779 -0.02594 0.27399
0.07754 0.01742 -0.61117
-0.07194 -0.12881 -0.71468
vibration 8
0.01307 -0.10702 -0.02520
-0.01213 -0.22086 0.04321
0.00106 0.56893 -0.12408
-0.00490 0.77156 0.05044
vibration 9
-0.27373 -0.18558 0.34093
0.27396 0.13377 -0.20090
-0.26261 -0.08251 0.06469
0.26168 0.29432 -0.63721
vibration 10
-0.19417 -0.00049 -0.00026
-0.13910 -0.00081 -0.00071
0.76432 0.01236 -0.01690
0.59820 -0.00704 0.02084
vibration 11
-0.21508 0.00233 0.01084
0.23896 0.00208 0.02069
-0.02510 0.33085 -0.63486
-0.07252 -0.34886 0.50595
vibration 12
0.08598 0.00133 0.00676
-0.12294 0.00342 0.00845
-0.59675 0.08135 -0.17821
0.74783 -0.10079 0.11602

65
PHonon/examples/example15/reference/dynmat.out Normal file
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@ -0,0 +1,65 @@
diagonalizing the dynamical matrix ...
q = 0.0000 0.0000 0.0000
**************************************************************************
omega( 1) = 0.000000 [THz] = -0.000009 [cm-1]
( 0.009580 0.000000 -0.153871 0.000000 -0.126865 0.000000 )
( 0.029558 0.000000 0.144000 0.000000 0.076128 0.000000 )
( 0.009646 0.000000 0.725160 0.000000 0.419018 0.000000 )
( 0.030163 0.000000 -0.401877 0.000000 -0.262281 0.000000 )
omega( 2) = 0.000000 [THz] = -0.000004 [cm-1]
( -0.123902 0.000000 -0.407081 0.000000 -0.144479 0.000000 )
( -0.347296 0.000000 0.411481 0.000000 -0.018977 0.000000 )
( -0.123680 0.000000 -0.211150 0.000000 -0.460366 0.000000 )
( -0.347383 0.000000 0.290119 0.000000 0.176365 0.000000 )
omega( 3) = 0.000000 [THz] = -0.000003 [cm-1]
( -0.377134 0.000000 0.536736 0.000000 -0.168221 0.000000 )
( -0.208636 0.000000 0.149645 0.000000 -0.129920 0.000000 )
( -0.377304 0.000000 0.362585 0.000000 0.054775 0.000000 )
( -0.208587 0.000000 0.257657 0.000000 -0.268073 0.000000 )
omega( 4) = 0.000000 [THz] = 0.000002 [cm-1]
( 0.170559 0.000000 0.199292 0.000000 0.487776 0.000000 )
( -0.043909 0.000000 0.383504 0.000000 0.260942 0.000000 )
( 0.170767 0.000000 0.338852 0.000000 0.156591 0.000000 )
( -0.044026 0.000000 0.296894 0.000000 0.466461 0.000000 )
omega( 5) = 0.000000 [THz] = 0.000004 [cm-1]
( 0.320232 0.000000 0.140481 0.000000 -0.307676 0.000000 )
( 0.321656 0.000000 0.325953 0.000000 -0.198393 0.000000 )
( 0.320219 0.000000 0.017519 0.000000 -0.375978 0.000000 )
( 0.321576 0.000000 0.402406 0.000000 -0.156320 0.000000 )
omega( 6) = 0.000000 [THz] = 0.000008 [cm-1]
( -0.213431 0.000000 -0.004715 0.000000 -0.238952 0.000000 )
( 0.236547 0.000000 0.072010 0.000000 0.504382 0.000000 )
( -0.213882 0.000000 -0.454497 0.000000 0.365187 0.000000 )
( 0.236688 0.000000 0.351418 0.000000 0.128823 0.000000 )
omega( 7) = 1.419347 [THz] = 47.344315 [cm-1]
( 0.056424 0.000000 0.053191 0.000000 0.050312 0.000000 )
( -0.057794 0.000000 -0.025945 0.000000 0.273989 0.000000 )
( 0.077537 0.000000 0.017416 0.000000 -0.611166 0.000000 )
( -0.071936 0.000000 -0.128807 0.000000 -0.714680 0.000000 )
omega( 8) = 3.166425 [THz] = 105.620578 [cm-1]
( 0.013065 0.000000 -0.107020 0.000000 -0.025201 0.000000 )
( -0.012128 0.000000 -0.220862 0.000000 0.043213 0.000000 )
( 0.001063 0.000000 0.568930 0.000000 -0.124081 0.000000 )
( -0.004896 0.000000 0.771556 0.000000 0.050443 0.000000 )
omega( 9) = 4.729964 [THz] = 157.774610 [cm-1]
( -0.273729 0.000000 -0.185578 0.000000 0.340932 0.000000 )
( 0.273956 0.000000 0.133770 0.000000 -0.200895 0.000000 )
( -0.262614 0.000000 -0.082514 0.000000 0.064690 0.000000 )
( 0.261682 0.000000 0.294323 0.000000 -0.637205 0.000000 )
omega(10) = 6.437040 [THz] = 214.716539 [cm-1]
( -0.194166 0.000000 -0.000494 0.000000 -0.000257 0.000000 )
( -0.139105 0.000000 -0.000806 0.000000 -0.000706 0.000000 )
( 0.764319 0.000000 0.012359 0.000000 -0.016895 0.000000 )
( 0.598200 0.000000 -0.007043 0.000000 0.020835 0.000000 )
omega(11) = 8.282457 [THz] = 276.273037 [cm-1]
( -0.215085 0.000000 0.002327 0.000000 0.010838 0.000000 )
( 0.238963 0.000000 0.002077 0.000000 0.020694 0.000000 )
( -0.025101 0.000000 0.330849 0.000000 -0.634859 0.000000 )
( -0.072523 0.000000 -0.348857 0.000000 0.505947 0.000000 )
omega(12) = 10.118885 [THz] = 337.529685 [cm-1]
( 0.085985 0.000000 0.001333 0.000000 0.006760 0.000000 )
( -0.122938 0.000000 0.003422 0.000000 0.008452 0.000000 )
( -0.596754 0.000000 0.081346 0.000000 -0.178214 0.000000 )
( 0.747831 0.000000 -0.100786 0.000000 0.116020 0.000000 )
**************************************************************************

22
PHonon/examples/example15/reference/plot_command_co2.cmd Normal file
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@ -0,0 +1,22 @@
set lmargin 8
set rmargin 3
set multiplot
set key left top
set origin 0.0,0.5
set size 1,0.5
set yrange [0:]
set format x ""
set tmargin 1
plot 'plotdata_co2.dat' u ($2):($3) title ' CO2-RAMAN' w i lw 2
set key left bottom
set origin 0.0,0.0
set size 1,0.587
set yrange [0:] reverse
set format x
set xlabel "Wavenumber [cm-1]"
set bmargin 3
set ylabel "Intensity" offset 0,5
plot 'plotdata_co2.dat' u ($2):($4) title 'CO2-IR' w i lw 2 lc 2
set nomultiplot

22
PHonon/examples/example15/reference/plot_command_zno.cmd Normal file
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@ -0,0 +1,22 @@
set lmargin 8
set rmargin 3
set multiplot
set key left top
set origin 0.0,0.5
set size 1,0.5
set yrange [0:]
set format x ""
set tmargin 1
plot 'plotdata_zno.dat' u ($2):($3) title ' ZnO-RAMAN' w i lw 2
set key left bottom
set origin 0.0,0.0
set size 1,0.587
set yrange [0:] reverse
set format x
set xlabel "Frequency [cm-1]"
set bmargin 3
set ylabel "Intensity" offset 0,5
plot 'plotdata_zno.dat' u ($2):($4) title 'ZnO-IR' w i lw 2 lc 2
set nomultiplot

10
PHonon/examples/example15/reference/plotdata_co2.dat Normal file
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@ -0,0 +1,10 @@
1 -847.61 -25.4106 0.0282
2 -27.62 -0.8281 0.0000
3 0.09 0.0027 0.0000
4 19.49 0.5843 0.0000
5 80.13 2.4022 0.0000
6 589.58 17.6751 0.0441
7 621.85 18.6425 0.4203
8 1323.09 39.6652 0.0030
9 2354.31 70.5805 13.0965

13
PHonon/examples/example15/reference/plotdata_zno.dat Normal file
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@ -0,0 +1,13 @@
1 0.00 0.0000 0.0000
2 0.00 0.0000 0.0000
3 0.00 0.0000 0.0000
4 0.00 0.0000 0.0000
5 0.00 0.0000 0.0000
6 0.00 0.0000 0.0000
7 47.34 1.4193 0.0000
8 105.62 3.1664 0.0000
9 157.77 4.7300 0.0000
10 214.72 6.4370 0.0000
11 276.27 8.2825 0.0000
12 337.53 10.1189 0.0000

1
PHonon/examples/example15/reference/zno.dm.in Normal file
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@ -0,0 +1 @@
&input fildyn='dmat.zno', asr='zero-dim' /

49
PHonon/examples/example15/reference/zno.dm.out Normal file
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@ -0,0 +1,49 @@
Program DYNMAT v.5.0.2 (svn rev. 9392) starts on 18Dec2013 at 16:18:42
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Parallel version (MPI), running on 1 processors
Reading Dynamical Matrix from file dmat.zno
...Force constants read
...epsilon and Z* not read (not found on file)
Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.000000E+00
Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.271443E+00
A direction for q was not specified:TO-LO splitting will be absent
Polarizability (A^3 units)
multiply by 1.000000 for Clausius-Mossotti correction
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
IR activities are in (D/A)^2/amu units
# mode [cm-1] [THz] IR
1 0.00 0.0000 0.0000
2 0.00 0.0000 0.0000
3 0.00 0.0000 0.0000
4 0.00 0.0000 0.0000
5 0.00 0.0000 0.0000
6 0.00 0.0000 0.0000
7 47.34 1.4193 0.0000
8 105.62 3.1664 0.0000
9 157.77 4.7300 0.0000
10 214.72 6.4370 0.0000
11 276.27 8.2825 0.0000
12 337.53 10.1189 0.0000
DYNMAT : 0.01s CPU 0.53s WALL
This run was terminated on: 16:18:43 18Dec2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

13
PHonon/examples/example15/reference/zno.ph.in Normal file
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@ -0,0 +1,13 @@
Normal modes for Wurtzite
&inputph
tr2_ph=1.0d-14,
prefix='ZNO',
amass(1)=65.409,
amass(2)=15.999,
outdir='/home/larrucea/tmp'
epsil=.false.,
trans=.true.,
asr=.true.
fildyn='dmat.zno'
/
0.0 0.0 0.0

1026
PHonon/examples/example15/reference/zno.ph.out Normal file
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File diff suppressed because it is too large Load Diff

32
PHonon/examples/example15/reference/zno.scf.in Normal file
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@ -0,0 +1,32 @@
&CONTROL
calculation = "scf",
prefix = "ZNO",
pseudo_dir = "/home/larrucea/Software/MM/espresso-5.0.2/pseudo",
outdir = "/home/larrucea/tmp",
/
&SYSTEM
ibrav=0, celldm(1) =6.330582528, nat=4, ntyp= 2,
occupations='smearing', smearing='gauss', degauss=0.02,
ecutwfc =80.0, !better 140
/
&ELECTRONS
mixing_mode='plain'
mixing_beta = 0.5,
startingwfc='random',
conv_thr = 1.0d-8
/
CELL_PARAMETERS alat
1.55820896 0.00000000 0.00000000
0.00000000 0.86602540 -0.50000000
0.00000000 0.00000000 1.00000000
ATOMIC_SPECIES
Zn 65.409 Zn.pbe-d-hgh.UPF
O 15.999 O.pbe-hgh.UPF
ATOMIC_POSITIONS
Zn 2.010975287 0.487933254 -0.051360548
Zn 1.234717421 0.199473387 0.448322227
O 1.051679030 0.488287222 -0.051814333
O 1.830251369 0.199830262 0.448810714
K_POINTS (automatic)
2 2 2 0 0 0

390
PHonon/examples/example15/reference/zno.scf.out Normal file
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@ -0,0 +1,390 @@
Program PWSCF v.5.0.2 (svn rev. 9392) starts on 18Dec2013 at 16: 5:15
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Parallel version (MPI), running on 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from standard input
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 198 198 56 4124 4124 642
Max 199 199 57 4125 4125 644
Sum 1585 1585 453 32997 32997 5143
bravais-lattice index = 0
lattice parameter (alat) = 6.3306 a.u.
unit-cell volume = 342.3634 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 2
number of electrons = 36.00
number of Kohn-Sham states= 22
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 6.330583 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.558209 0.000000 0.000000 )
a(2) = ( 0.000000 0.866025 -0.500000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.641762 0.000000 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.577350 1.000000 )
PseudoPot. # 1 for Zn read from file:
/home/larrucea/Software/MM/espresso-5.0.2/pseudo/Zn.pbe-d-hgh.UPF
MD5 check sum: 2c4cf50446965f9dcd248dd8eab3483b
Pseudo is Norm-conserving, Zval = 12.0
Generated in analytical, separable form
Using radial grid of 1201 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 2
PseudoPot. # 2 for O read from file:
/home/larrucea/Software/MM/espresso-5.0.2/pseudo/O.pbe-hgh.UPF
MD5 check sum: 631417d4da25374a53828d646ac41374
Pseudo is Norm-conserving, Zval = 6.0
Generated in analytical, separable form
Using radial grid of 1095 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
Zn 12.00 65.40900 Zn( 1.00)
O 6.00 15.99900 O( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Zn tau( 1) = ( 2.0109753 0.4879333 -0.0513605 )
2 Zn tau( 2) = ( 1.2347174 0.1994734 0.4483222 )
3 O tau( 3) = ( 1.0516790 0.4882872 -0.0518143 )
4 O tau( 4) = ( 1.8302514 0.1998303 0.4488107 )
number of k points= 8 gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 -0.2886751 -0.5000000), wk = 0.2500000
k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000
k( 4) = ( -0.3208812 0.0000000 0.0000000), wk = 0.2500000
k( 5) = ( -0.3208812 -0.2886751 -0.5000000), wk = 0.2500000
k( 6) = ( -0.3208812 -0.5773503 0.0000000), wk = 0.2500000
k( 7) = ( 0.0000000 0.2886751 -0.5000000), wk = 0.2500000
k( 8) = ( 0.3208812 0.2886751 -0.5000000), wk = 0.2500000
Dense grid: 32997 G-vectors FFT dimensions: ( 60, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.18 Mb ( 527, 22)
NL pseudopotentials 0.24 Mb ( 527, 30)
Each V/rho on FFT grid 0.18 Mb ( 12000)
Each G-vector array 0.03 Mb ( 4125)
G-vector shells 0.02 Mb ( 2869)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.71 Mb ( 527, 88)
Each subspace H/S matrix 0.03 Mb ( 44, 44)
Each <psi_i|beta_j> matrix 0.01 Mb ( 30, 22)
Arrays for rho mixing 1.46 Mb ( 12000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000584
starting charge 33.99999, renormalised to 36.00000
negative rho (up, down): 0.619E-03 0.000E+00
Starting wfc are random
total cpu time spent up to now is 1.2 secs
per-process dynamical memory: 9.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 10.5
negative rho (up, down): 0.264E-03 0.000E+00
total cpu time spent up to now is 4.6 secs
total energy = -256.95523906 Ry
Harris-Foulkes estimate = -300.02285998 Ry
estimated scf accuracy < 63.80464600 Ry
iteration # 2 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
negative rho (up, down): 0.104E-03 0.000E+00
total cpu time spent up to now is 6.3 secs
total energy = -289.23668573 Ry
Harris-Foulkes estimate = -306.61188287 Ry
estimated scf accuracy < 39.58353550 Ry
iteration # 3 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.6
negative rho (up, down): 0.455E-04 0.000E+00
total cpu time spent up to now is 7.8 secs
total energy = -292.57349447 Ry
Harris-Foulkes estimate = -294.19333091 Ry
estimated scf accuracy < 5.71203799 Ry
iteration # 4 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 8.7 secs
total energy = -291.52256705 Ry
Harris-Foulkes estimate = -292.77775840 Ry
estimated scf accuracy < 2.66443537 Ry
iteration # 5 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.40E-03, avg # of iterations = 2.0
total cpu time spent up to now is 9.8 secs
total energy = -291.65851422 Ry
Harris-Foulkes estimate = -291.80358587 Ry
estimated scf accuracy < 0.26124448 Ry
iteration # 6 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.26E-04, avg # of iterations = 2.0
total cpu time spent up to now is 11.0 secs
total energy = -291.69151263 Ry
Harris-Foulkes estimate = -291.75194413 Ry
estimated scf accuracy < 0.09540343 Ry
iteration # 7 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.65E-04, avg # of iterations = 2.0
total cpu time spent up to now is 12.3 secs
total energy = -291.73070638 Ry
Harris-Foulkes estimate = -291.73944099 Ry
estimated scf accuracy < 0.05192957 Ry
iteration # 8 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.44E-04, avg # of iterations = 1.0
total cpu time spent up to now is 13.2 secs
total energy = -291.72188276 Ry
Harris-Foulkes estimate = -291.73328195 Ry
estimated scf accuracy < 0.02252758 Ry
iteration # 9 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.26E-05, avg # of iterations = 2.0
total cpu time spent up to now is 14.5 secs
total energy = -291.72649633 Ry
Harris-Foulkes estimate = -291.72652026 Ry
estimated scf accuracy < 0.00008557 Ry
iteration # 10 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.38E-07, avg # of iterations = 2.2
total cpu time spent up to now is 15.6 secs
total energy = -291.72651280 Ry
Harris-Foulkes estimate = -291.72651257 Ry
estimated scf accuracy < 0.00000927 Ry
iteration # 11 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.57E-08, avg # of iterations = 2.1
total cpu time spent up to now is 16.9 secs
total energy = -291.72650222 Ry
Harris-Foulkes estimate = -291.72652000 Ry
estimated scf accuracy < 0.00003022 Ry
iteration # 12 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.57E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.0 secs
total energy = -291.72651065 Ry
Harris-Foulkes estimate = -291.72651275 Ry
estimated scf accuracy < 0.00000386 Ry
iteration # 13 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.07E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.2 secs
total energy = -291.72651162 Ry
Harris-Foulkes estimate = -291.72651167 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 14 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.99E-10, avg # of iterations = 2.0
total cpu time spent up to now is 20.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4091 PWs) bands (ev):
-11.1496 -10.4399 1.5009 2.0963 2.1001 2.1326 2.3687 2.3724
3.4545 3.4565 3.9546 3.9577 4.3337 6.6198 6.6220 7.0101
7.3866 7.4536 7.4549 10.9695 15.1878 18.5020
k = 0.0000-0.2887-0.5000 ( 4146 PWs) bands (ev):
-10.5638 -10.3330 1.4885 1.5764 2.1204 2.2822 2.6888 2.7157
3.2838 3.4962 3.5468 3.5600 3.8353 4.3046 4.6641 4.9378
6.2306 6.3830 11.7498 13.4793 14.0872 14.6133
k = 0.0000-0.5774 0.0000 ( 4146 PWs) bands (ev):
-10.5651 -10.3321 1.4869 1.5790 2.1158 2.2842 2.6843 2.7155
3.2837 3.5012 3.5457 3.5601 3.8352 4.3059 4.6627 4.9406
6.2340 6.3857 11.7474 13.4797 14.0842 14.6039
k =-0.3209 0.0000 0.0000 ( 4084 PWs) bands (ev):
-10.8259 -10.7794 1.5909 1.6404 2.2168 2.2220 2.2605 2.2624
3.8520 3.8525 3.9060 3.9077 5.3368 5.3939 7.0804 7.0808
7.0918 7.0928 9.7681 9.7892 16.3248 16.3752
k =-0.3209-0.2887-0.5000 ( 4128 PWs) bands (ev):
-10.4545 -10.4090 1.1049 1.1260 2.4269 2.4348 2.4390 2.4829
3.7099 3.7236 3.7583 3.7866 3.9751 3.9816 5.7871 5.8228
6.1363 6.1453 12.0844 12.0886 14.5404 14.5574
k =-0.3209-0.5774 0.0000 ( 4128 PWs) bands (ev):
-10.4551 -10.4090 1.1058 1.1267 2.4264 2.4308 2.4387 2.4831
3.7143 3.7218 3.7584 3.7864 3.9753 3.9813 5.7925 5.8218
6.1381 6.1432 12.0849 12.0927 14.5344 14.5522
k = 0.0000 0.2887-0.5000 ( 4146 PWs) bands (ev):
-10.5650 -10.3320 1.4859 1.5780 2.1194 2.2824 2.6868 2.7182
3.2829 3.4977 3.5470 3.5578 3.8337 4.3049 4.6660 4.9395
6.2323 6.3856 11.7481 13.4829 14.0829 14.6015
k = 0.3209 0.2887-0.5000 ( 4128 PWs) bands (ev):
-10.4547 -10.4091 1.1051 1.1263 2.4286 2.4331 2.4406 2.4818
3.7102 3.7233 3.7568 3.7852 3.9758 3.9824 5.7892 5.8243
6.1351 6.1437 12.0884 12.0926 14.5336 14.5508
the Fermi energy is 7.5247 ev
! total energy = -291.72651165 Ry
Harris-Foulkes estimate = -291.72651165 Ry
estimated scf accuracy < 6.1E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -128.90119369 Ry
hartree contribution = 98.79730740 Ry
xc contribution = -48.51428130 Ry
ewald contribution = -213.10415412 Ry
smearing contrib. (-TS) = -0.00418994 Ry
convergence has been achieved in 14 iterations
Writing output data file ZNO.save
init_run : 0.69s CPU 0.97s WALL ( 1 calls)
electrons : 15.50s CPU 18.93s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.26s CPU 0.27s WALL ( 1 calls)
potinit : 0.16s CPU 0.17s WALL ( 1 calls)
Called by electrons:
c_bands : 13.30s CPU 14.25s WALL ( 14 calls)
sum_band : 1.60s CPU 1.72s WALL ( 14 calls)
v_of_rho : 0.34s CPU 0.39s WALL ( 15 calls)
mix_rho : 0.09s CPU 0.10s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.11s WALL ( 232 calls)
cegterg : 13.04s CPU 13.94s WALL ( 112 calls)
Called by *egterg:
h_psi : 9.91s CPU 10.58s WALL ( 430 calls)
g_psi : 0.06s CPU 0.05s WALL ( 310 calls)
cdiaghg : 1.54s CPU 1.65s WALL ( 422 calls)
Called by h_psi:
add_vuspsi : 0.18s CPU 0.19s WALL ( 430 calls)
General routines
calbec : 0.32s CPU 0.40s WALL ( 430 calls)
fft : 0.30s CPU 0.37s WALL ( 164 calls)
fftw : 10.35s CPU 10.95s WALL ( 18038 calls)
davcio : 0.10s CPU 0.08s WALL ( 344 calls)
Parallel routines
fft_scatter : 6.08s CPU 6.39s WALL ( 18202 calls)
PWSCF : 16.48s CPU 22.68s WALL
This run was terminated on: 16: 5:38 18Dec2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

339
PHonon/examples/example15/run_example Executable file
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@ -0,0 +1,339 @@
#!/bin/sh
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`
# check whether ECHO has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use pw.x to compute the IR and Raman espectra "
$ECHO "of a CO2 molecule."
$ECHO "After the calculation, it pops up a gnuplot window with both espectra."
$ECHO " "
# set the needed environment variables
. ../../../environment_variables
# Uncomment the following line if you want to calculate in parallel and the PARA_PREFIX was not set
#PARA_PREFIX="mpirun -np 8 "
# required executables and pseudopotentials
BIN_LIST="pw.x ph.x dynmat.x"
PSEUDO_LIST=" C.pbe-hgh.UPF O.pbe-hgh.UPF Zn.pbe-d-hgh.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
fi
if test $? != 0; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
$ECHO
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO " running pw.x as: $PW_COMMAND"
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
$ECHO " running ph.x as: $PH_COMMAND"
DM_COMMAND=" $BIN_DIR/dynmat.x"
$ECHO " running dynmat.x as: $DM_COMMAND"
$ECHO
# check for gnuplot
GP_COMMAND=`which gnuplot 2>/dev/null`
if [ "$GP_COMMAND" = "" ]; then
$ECHO
$ECHO "gnuplot not in PATH"
$ECHO "Results will not be plotted"
fi
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# self-consistent calculation for CO2
cat > co2.scf.in << EOF
&CONTROL
calculation = "scf",
prefix = "CO2",
pseudo_dir = "$PSEUDO_DIR",
outdir = "$TMP_DIR",
/
&SYSTEM
ibrav = 1,
celldm(1) =14.0,
nat = 3,
ntyp = 2,
ecutwfc = 80.D0, !better 120
/
&ELECTRONS
conv_thr = 1.D-8,
mixing_beta = 0.7,
/
&IONS
/
ATOMIC_SPECIES
C 12.010 C.pbe-hgh.UPF
O 15.999 O.pbe-hgh.UPF
ATOMIC_POSITIONS (angstrom)
C 3.000042068 3.000042068 3.544613556
O 3.835408973 3.835408973 3.543705292
O 2.164548959 2.164548959 3.543681153
K_POINTS (automatic)
1 1 1 0 0 0
EOF
$ECHO " running the SCF for CO2...\c"
$PW_COMMAND < co2.scf.in > co2.scf.out
check_failure $?
$ECHO " done"
# self-consistent phonon calculation with ph.x for CO2
cat > co2.ph.in << EOF
Normal modes for CO2
&inputph
tr2_ph=1.0d-14,
prefix='CO2',
amass(1)=12.010,
amass(2)=15.999,
outdir='$TMP_DIR'
epsil=.true.,
trans=.true.,
asr=.true.
fildyn='dmat.co2'
/
0.0 0.0 0.0
EOF
$ECHO " running phonon calculation of CO2...\c"
$PH_COMMAND < co2.ph.in > co2.ph.out
check_failure $?
$ECHO " done"
# extract phonon data with dynmat.x
cat > co2.dm.in << EOF
&input fildyn='dmat.co2', asr='zero-dim' /
EOF
$ECHO " Extracting phonon data with dynmat...\c"
$DM_COMMAND < co2.dm.in > co2.dm.out
check_failure $?
$ECHO " done"
$ECHO "The data for spectrum is after '# mode [cm-1] [THz] IR' on co2.dm.out"
awk 'NR==1,/mode/{next}/DYNMAT/,NR==0{next}{print}' co2.dm.out > plotdata_co2.dat
$ECHO "Trying to plot it with gnuplot..."
cat > plot_command_co2.cmd << EOF
set lmargin 8
set rmargin 3
set multiplot
set key left top
set origin 0.0,0.5
set size 1,0.5
set yrange [0:]
set format x ""
set tmargin 1
plot 'plotdata_co2.dat' u (\$2):(\$3) title ' CO2-RAMAN' w i lw 2
set key left bottom
set origin 0.0,0.0
set size 1,0.587
set yrange [0:] reverse
set format x
set xlabel "Wavenumber [cm-1]"
set bmargin 3
set ylabel "Intensity" offset 0,5
plot 'plotdata_co2.dat' u (\$2):(\$4) title 'CO2-IR' w i lw 2 lc 2
set nomultiplot
EOF
if [ "$GP_COMMAND" = "" ]; then
$ECHO "No plot will be produced, because gnuplot was not found in the \$PATH "
break
else
$GP_COMMAND -persist plot_command_co2.cmd &
fi
# self-consistent calculation for Wurtzite (ZnO)
cat > zno.scf.in << EOF
&CONTROL
calculation = "scf",
prefix = "ZNO",
pseudo_dir = "$PSEUDO_DIR",
outdir = "$TMP_DIR",
/
&SYSTEM
ibrav=0, celldm(1) =6.330582528, nat=4, ntyp= 2,
occupations='smearing', smearing='gauss', degauss=0.02,
ecutwfc =80.0, !better 140
/
&ELECTRONS
mixing_mode='plain'
mixing_beta = 0.5,
startingwfc='random',
conv_thr = 1.0d-8
/
CELL_PARAMETERS alat
1.55820896 0.00000000 0.00000000
0.00000000 0.86602540 -0.50000000
0.00000000 0.00000000 1.00000000
ATOMIC_SPECIES
Zn 65.409 Zn.pbe-d-hgh.UPF
O 15.999 O.pbe-hgh.UPF
ATOMIC_POSITIONS
Zn 2.010975287 0.487933254 -0.051360548
Zn 1.234717421 0.199473387 0.448322227
O 1.051679030 0.488287222 -0.051814333
O 1.830251369 0.199830262 0.448810714
K_POINTS (automatic)
2 2 2 0 0 0
EOF
$ECHO " running the SCF for Wurtzite...\c"
$PW_COMMAND < zno.scf.in > zno.scf.out
check_failure $?
$ECHO " done"
# self-consistent phonon calculation with ph.x for Wurtzite
cat > zno.ph.in << EOF
Normal modes for Wurtzite
&inputph
tr2_ph=1.0d-14,
prefix='ZNO',
amass(1)=65.409,
amass(2)=15.999,
outdir='$TMP_DIR'
epsil=.false.,
trans=.true.,
asr=.true.
fildyn='dmat.zno'
/
0.0 0.0 0.0
EOF
$ECHO " running phonon calculation of CO2...\c"
$PH_COMMAND < zno.ph.in > zno.ph.out
check_failure $?
$ECHO " done"
# extract phonon data with dynmat.x
cat > zno.dm.in << EOF
&input fildyn='dmat.zno', asr='zero-dim' /
EOF
$ECHO " Extracting phonon data with dynmat...\c"
$DM_COMMAND < zno.dm.in > zno.dm.out
check_failure $?
$ECHO " done"
$ECHO "The data for spectrum is after '# mode [cm-1] [THz] IR' on zno.dm.out"
awk 'NR==1,/mode/{next}/DYNMAT/,NR==0{next}{print}' zno.dm.out > plotdata_zno.dat
$ECHO "Trying to plot it with gnuplot..."
cat > plot_command_zno.cmd << EOF
set lmargin 8
set rmargin 3
set multiplot
set key left top
set origin 0.0,0.5
set size 1,0.5
set yrange [0:]
set format x ""
set tmargin 1
plot 'plotdata_zno.dat' u (\$2):(\$3) title ' ZnO-RAMAN' w i lw 2
set key left bottom
set origin 0.0,0.0
set size 1,0.587
set yrange [0:] reverse
set format x
set xlabel "Frequency [cm-1]"
set bmargin 3
set ylabel "Intensity" offset 0,5
plot 'plotdata_zno.dat' u (\$2):(\$4) title 'ZnO-IR' w i lw 2 lc 2
set nomultiplot
EOF
if [ "$GP_COMMAND" = "" ]; then
$ECHO "No plot will be produced, because gnuplot was not found in the \$PATH "
break
else
$GP_COMMAND -persist plot_command_zno.cmd &
fi
$ECHO "The results on the ZnO spectrum can be compared with"
$ECHO "http://www.nature.com/srep/2013/131021/srep02999/pdf/srep02999.pdf"
$ECHO " providing acceptable values for such a cheap calculation."
$ECHO
$ECHO "$EXAMPLE_DIR: done"