Re: [QE-users] oscillations in G(V) diagram

2022-11-07 Thread Lorenzo Paulatto 

Hello,

first thing, I would plot the phonon dispersion sat each volume to 
verify that they are actually nice and positive. If you have internal 
degrees of freedom, and you did not relax them, it is likely that you 
got negative phonons, which definitely breaks QHA (more or less 
catastrophically, depending on how you do it).


cheers

On 06/11/2022 16:40, Jakob Kraus wrote:

Dear QE users,


thank you very much for your comments.

To clarify: I am indeed trying to work with the QHA, and the diagrams 
with the oscillations I talked about show F(V,T) + pV as a function of 
V for a given temperature.


The system in the input files is a cubic insulator, and I calculate 
the phonon contributions in F(V,T) with the help of the phonon DOS as 
generated by successive application of


ph.x, q2r.x, and matdyn.x. The combination of total energy and 
phononic contributions is done with the help of the ASE CrystalThermo 
functionality.


The calculations for the series of volumes currently use the same 
rescaled cubic unit cell, with matching rescaled atomic positions.


I will try the cell_dofree='shape' option and keep you updated. If you 
have further suggestions, feel free to add!



Best regards,


Jakob


Am 06.11.2022 um 12:00 schrieb users-requ...@lists.quantum-espresso.org:

Send users mailing list submissions to
users@lists.quantum-espresso.org

To subscribe or unsubscribe via the World Wide Web, visit
https://lists.quantum-espresso.org/mailman/listinfo/users
or, via email, send a message with subject or body 'help' to
users-requ...@lists.quantum-espresso.org

You can reach the person managing the list at
users-ow...@lists.quantum-espresso.org

When replying, please edit your Subject line so it is more specific
than "Re: Contents of users digest..."


Today's Topics:

    1. oscillations in G(V) diagrams (Jakob Kraus)
    2. Re: oscillations in G(V) diagrams (Lorenzo Bastonero)
    3. Re: oscillations in G(V) diagrams (Lorenzo Paulatto)


--

Message: 1
Date: Fri, 4 Nov 2022 09:20:27 +0100
From: Jakob Kraus 
To: users@lists.quantum-espresso.org
Subject: [QE-users] oscillations in G(V) diagrams
Message-ID:
<68c7ecda-68e4-bf8b-68af-ea7d03063...@physik.tu-freiberg.de>
Content-Type: text/plain; charset="utf-8"; Format="flowed"

Dear QE users,


I am trying to calculate heat capacities, and to this end, I have
calculated the Gibbs energy as a function of volume

at several temperatures in a range of 0-700 K.

However, the functions that result from this do not show a single
minimum, but rather a whole lot of oscillations, which

seem to originate from the phonons, since the E(V) diagram at 0 K shows
a single minimum as expected.

I am thankful for any help you can offer with getting rid of these
oscillations.

I have attached input files and some plots to showcase the problem.


Best regards,


Jakob Kraus, TU Freiberg
-- next part --
A non-text attachment was scrubbed...
Name: G_Zr_BH4_0.0.png
Type: image/png
Size: 266484 bytes
Desc: not available
URL: 


-- next part --
A non-text attachment was scrubbed...
Name: E_Zr_BH4.png
Type: image/png
Size: 198727 bytes
Desc: not available
URL: 


-- next part --

fildyn  =   'matdyn'
zasr    =   'crystal'
flfrc   =   'force.fc'
/
-- next part --

    calculation  = 'scf'
    title    = 'Zr_BH4_4_v95'
    verbosity    = 'high'
    restart_mode = 'from_scratch'
    tstress  = .true.
    tprnfor  = .true.
    outdir   = './'
    prefix   = 'espresso'
    pseudo_dir   = '/home/kraus/pslibrary_pp/PBE_PAW'
/

    ibrav    = 1
    ecutwfc  = 120
    ecutrho  = 960
    occupations  = 'fixed'
    nspin    = 1
    ntyp = 3
    nat  = 21
    celldm(1)    = 11.718963054402725
/

    electron_maxstep = 300
    conv_thr = 1e-10
    mixing_beta  = 0.7
/

ATOMIC_SPECIES
Zr 91.224 Zr.pbe-spn-kjpaw_psl.1.0.0.UPF
B 10.81 B.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF

K_POINTS automatic
2 2 2  0 0 0

ATOMIC_POSITIONS angstrom
Zr 3.1007040770 3.1007040770 3.1007040770
B 4.4131080846 1.7883000693 1.7883000693
B 1.7883000693 4.4131080846 1.7883000693
B 1.7883000693 1.7883000693 4.4131080846
B 4.4131080846 4.4131080846 4.4131080846
H 3.2091046915 1.6105056976 1.6105056976
H 2.9923034624 4.5909024564 1.6105056976
H 2.9923034624 1.6105056976 4.5909024564
H 3.2091046915 4.5909024564 4.5909024564
H 1.6105056976 3.2091046915 1.6105056976
H 1.6105056976 2.9923034624 4.5909024564
H 4.5909024564 2.9923034624 1.6105056976
H 4.5909024564 3.2091046915 4.5909024564
H 1.6105056976 1.6105056976

Re: [QE-users] oscillations in G(V) diagram

2022-11-06 Thread Jakob Kraus 

Dear QE users,


thank you very much for your comments.

To clarify: I am indeed trying to work with the QHA, and the diagrams 
with the oscillations I talked about show F(V,T) + pV as a function of V 
for a given temperature.


The system in the input files is a cubic insulator, and I calculate the 
phonon contributions in F(V,T) with the help of the phonon DOS as 
generated by successive application of


ph.x, q2r.x, and matdyn.x. The combination of total energy and phononic 
contributions is done with the help of the ASE CrystalThermo functionality.


The calculations for the series of volumes currently use the same 
rescaled cubic unit cell, with matching rescaled atomic positions.


I will try the cell_dofree='shape' option and keep you updated. If you 
have further suggestions, feel free to add!



Best regards,


Jakob


Am 06.11.2022 um 12:00 schrieb users-requ...@lists.quantum-espresso.org:

Send users mailing list submissions to
users@lists.quantum-espresso.org

To subscribe or unsubscribe via the World Wide Web, visit
https://lists.quantum-espresso.org/mailman/listinfo/users
or, via email, send a message with subject or body 'help' to
users-requ...@lists.quantum-espresso.org

You can reach the person managing the list at
users-ow...@lists.quantum-espresso.org

When replying, please edit your Subject line so it is more specific
than "Re: Contents of users digest..."


Today's Topics:

1. oscillations in G(V) diagrams (Jakob Kraus)
2. Re: oscillations in G(V) diagrams (Lorenzo Bastonero)
3. Re: oscillations in G(V) diagrams (Lorenzo Paulatto)


--

Message: 1
Date: Fri, 4 Nov 2022 09:20:27 +0100
From: Jakob Kraus 
To: users@lists.quantum-espresso.org
Subject: [QE-users] oscillations in G(V) diagrams
Message-ID:
<68c7ecda-68e4-bf8b-68af-ea7d03063...@physik.tu-freiberg.de>
Content-Type: text/plain; charset="utf-8"; Format="flowed"

Dear QE users,


I am trying to calculate heat capacities, and to this end, I have
calculated the Gibbs energy as a function of volume

at several temperatures in a range of 0-700 K.

However, the functions that result from this do not show a single
minimum, but rather a whole lot of oscillations, which

seem to originate from the phonons, since the E(V) diagram at 0 K shows
a single minimum as expected.

I am thankful for any help you can offer with getting rid of these
oscillations.

I have attached input files and some plots to showcase the problem.


Best regards,


Jakob Kraus, TU Freiberg
-- next part --
A non-text attachment was scrubbed...
Name: G_Zr_BH4_0.0.png
Type: image/png
Size: 266484 bytes
Desc: not available
URL: 

-- next part --
A non-text attachment was scrubbed...
Name: E_Zr_BH4.png
Type: image/png
Size: 198727 bytes
Desc: not available
URL: 

-- next part --

fildyn  =   'matdyn'
zasr=   'crystal'
flfrc   =   'force.fc'
/
-- next part --

calculation  = 'scf'
title= 'Zr_BH4_4_v95'
verbosity= 'high'
restart_mode = 'from_scratch'
tstress  = .true.
tprnfor  = .true.
outdir   = './'
prefix   = 'espresso'
pseudo_dir   = '/home/kraus/pslibrary_pp/PBE_PAW'
/

ibrav= 1
ecutwfc  = 120
ecutrho  = 960
occupations  = 'fixed'
nspin= 1
ntyp = 3
nat  = 21
celldm(1)= 11.718963054402725
/

electron_maxstep = 300
conv_thr = 1e-10
mixing_beta  = 0.7
/

ATOMIC_SPECIES
Zr 91.224 Zr.pbe-spn-kjpaw_psl.1.0.0.UPF
B 10.81 B.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF

K_POINTS automatic
2 2 2  0 0 0

ATOMIC_POSITIONS angstrom
Zr 3.1007040770 3.1007040770 3.1007040770
B 4.4131080846 1.7883000693 1.7883000693
B 1.7883000693 4.4131080846 1.7883000693
B 1.7883000693 1.7883000693 4.4131080846
B 4.4131080846 4.4131080846 4.4131080846
H 3.2091046915 1.6105056976 1.6105056976
H 2.9923034624 4.5909024564 1.6105056976
H 2.9923034624 1.6105056976 4.5909024564
H 3.2091046915 4.5909024564 4.5909024564
H 1.6105056976 3.2091046915 1.6105056976
H 1.6105056976 2.9923034624 4.5909024564
H 4.5909024564 2.9923034624 1.6105056976
H 4.5909024564 3.2091046915 4.5909024564
H 1.6105056976 1.6105056976 3.2091046915
H 4.5909024564 1.6105056976 2.9923034624
H 1.6105056976 4.5909024564 2.9923034624
H 4.5909024564 4.5909024564 3.2091046915
H 5.0910460240 1.1103621300 1.1103621300
H 1.1103621300 5.0910460240 1.1103621300
H 1.1103621300 1.1103621300 5.0910460240
H 5.0910460240 5.0910460240 5.0910460240

-- next part --
phdos