<div dir="ltr">Hello Sally,<div><br></div><div>Thanks. I modified the input script and the output was promising. But when I applied K values 6 6 6 0 0 0. Pressure and cell parameters are again not converged. Is there anything I need to increase or decrease when I change K values?</div><div><br></div><div>&CONTROL<br>calculation = 'vc-relax'<br>restart_mode = 'from_scratch'<br>prefix = 'Nb'<br>etot_conv_thr = 1.d-4<br>forc_conv_thr = 1.d-3<br>pseudo_dir = '.'<br>outdir = '.'<br>disk_io = 'none'<br>tstress = .true.<br>tprnfor = .true.<br>/<br>&SYSTEM<br>degauss = 0.05<br>ecutrho = 360<br>ecutwfc = 45<br>ibrav = 0<br>nat = 1<br>ntyp = 1<br>occupations = "smearing"<br>smearing = "gaussian"<br>/<br>&ELECTRONS<br>conv_thr = 1.0e-06<br>electron_maxstep = 200<br>mixing_mode = 'plain'<br>mixing_beta = 0.2<br>mixing_ndim = 8<br>startingpot = "atomic"<br>startingwfc = "atomic+random"<br>/<br>&IONS<br>ion_dynamics = "bfgs"<br>/<br>&CELL<br>cell_dynamics = "bfgs"<br>press_conv_thr = 0.01<br>/<br>ATOMIC_SPECIES<br>Nb 92.90638 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF<br>ATOMIC_POSITIONS {crystal}<br>Nb 0.00 0.00 0.00<br>CELL_PARAMETERS {angstrom}<br> 1.675751271 1.675751271 1.675751271<br>-1.675751271 1.675751271 1.675751271<br>-1.675751271 -1.675751271 1.675751271<br>K_POINTS {automatic}<br>6 6 6 0 0 0<br>-------------------------------------------------------------------------------------------------</div><div><br></div><div>OUTPUT - </div><div><br></div><div>pressure -</div><div> total stress (Ry/bohr**3) (kbar) P= -47.94<br> total stress (Ry/bohr**3) (kbar) P= -13.39<br> total stress (Ry/bohr**3) (kbar) P= 2.04<br> total stress (Ry/bohr**3) (kbar) P= 0.03<br> total stress (Ry/bohr**3) (kbar) P= -0.15<br> total stress (Ry/bohr**3) (kbar) P= -0.06<br> total stress (Ry/bohr**3) (kbar) P= -0.30<br></div><div><br></div><div>CELL_PARAMETERS (angstrom)<br> 1.662099051 1.662099051 1.662099051<br>--<br>CELL_PARAMETERS (angstrom)<br> 1.656925425 1.656925425 1.656925425<br>--<br>CELL_PARAMETERS (angstrom)<br> 1.657605030 1.657605030 1.657605030<br>--<br>CELL_PARAMETERS (angstrom)<br> 1.657613778 1.657613778 1.657613778<br>--<br>CELL_PARAMETERS (angstrom)<br> 1.657613778 1.657613778 1.657613778<br>--<br>CELL_PARAMETERS (angstrom)<br> 1.657613778 1.657613778 1.657613778<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 20 Feb 2022 at 03:00, <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<br>
To subscribe or unsubscribe via the World Wide Web, visit<br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
or, via email, send a message with subject or body 'help' to<br>
<a href="mailto:users-request@lists.quantum-espresso.org" target="_blank">users-request@lists.quantum-espresso.org</a><br>
<br>
You can reach the person managing the list at<br>
<a href="mailto:users-owner@lists.quantum-espresso.org" target="_blank">users-owner@lists.quantum-espresso.org</a><br>
<br>
When replying, please edit your Subject line so it is more specific<br>
than "Re: Contents of users digest..."<br>
<br>
<br>
Today's Topics:<br>
<br>
1. Why is my VC-RELAX not showing converged result? (Naharin Jannath)<br>
2. Re: Why is my VC-RELAX not showing converged result? (sally issa)<br>
3. Re: Why is my VC-RELAX not showing converged result?<br>
(Lorenzo Paulatto)<br>
4. Nose-Hoover Chain in CPMD (ustbhh)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sat, 19 Feb 2022 08:58:57 -0800<br>
From: Naharin Jannath <<a href="mailto:naharin.jannath0o0@gmail.com" target="_blank">naharin.jannath0o0@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Why is my VC-RELAX not showing converged result?<br>
Message-ID:<br>
<CANf4vytMKvF=<a href="mailto:G1JL4dNEhYbnN7icZPOO2WeVaHMMRJ7BPm7%2Brw@mail.gmail.com" target="_blank">G1JL4dNEhYbnN7icZPOO2WeVaHMMRJ7BPm7+rw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
I ran the VC-RELAX for simple niobium until I get a converged value. But at<br>
the bottom of the output, the cell parameter stops changing. Also, the<br>
pressure is well below the "pres_conv_thr" which was set to 0.01 in the<br>
input file. Can anyone tell me how to fix it? Also, my CELL_PARAMETER vs K<br>
curve is not smooth even using large smearing.<br>
&CONTROL<br>
calculation = 'vc-relax'<br>
restart_mode = 'from_scratch'<br>
prefix = 'Nb'<br>
etot_conv_thr = 0.000001<br>
pseudo_dir = '.'<br>
outdir = '.'<br>
disk_io = 'none'<br>
tstress = .true.<br>
tprnfor = .true.<br>
/<br>
&SYSTEM<br>
degauss = 0.05<br>
ecutrho = 360<br>
ecutwfc = 45<br>
ibrav = 0<br>
nat = 1<br>
ntyp = 1<br>
occupations = "smearing"<br>
smearing = "gaussian"<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.0e-08<br>
electron_maxstep = 200<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.5<br>
startingpot = "atomic"<br>
startingwfc = "atomic+random"<br>
/<br>
&IONS<br>
ion_dynamics = "bfgs"<br>
/<br>
&CELL<br>
cell_dynamics = "bfgs"<br>
press_conv_thr = 0.01<br>
/<br>
ATOMIC_SPECIES<br>
Nb 92.90638 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF<br>
ATOMIC_POSITIONS {crystal}<br>
Nb 0.00 0.00 0.00<br>
CELL_PARAMETERS {angstrom}<br>
1.675751271 1.675751271 1.675751271<br>
-1.675751271 1.675751271 1.675751271<br>
-1.675751271 -1.675751271 1.675751271<br>
K_POINTS {automatic}<br>
10 10 10 0 0 0<br>
output --<br>
PRESSURE -<br>
total stress (Ry/bohr**3) (kbar) P= -47.02<br>
total stress (Ry/bohr**3) (kbar) P= -9.58<br>
total stress (Ry/bohr**3) (kbar) P= 0.65<br>
total stress (Ry/bohr**3) (kbar) P= 0.02<br>
total stress (Ry/bohr**3) (kbar) P= 0.01<br>
total stress (Ry/bohr**3) (kbar) P= -0.21<br>
CELL_PARAMETERS (angstrom)<br>
1.662361144 1.662361144 1.662361144<br>
--<br>
CELL_PARAMETERS (angstrom)<br>
1.659001159 1.659001159 1.659001159<br>
--<br>
CELL_PARAMETERS (angstrom)<br>
1.659212618 1.659212618 1.659212618<br>
--<br>
CELL_PARAMETERS (angstrom)<br>
1.659217666 1.659217666 1.659217666<br>
--<br>
CELL_PARAMETERS (angstrom)<br>
1.659217666 1.659217666 1.659217666<br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20220219/dab5cffc/attachment-0001.html" rel="noreferrer" target="_blank">http://lists.quantum-espresso.org/pipermail/users/attachments/20220219/dab5cffc/attachment-0001.html</a>><br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Sat, 19 Feb 2022 21:29:31 +0000<br>
From: sally issa <<a href="mailto:sally.issa1@outlook.com" target="_blank">sally.issa1@outlook.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Why is my VC-RELAX not showing converged<br>
result?<br>
Message-ID:<br>
<<a href="mailto:PR2PR08MB4762E997B66F2ABF76DEB8F4A0389@PR2PR08MB4762.eurprd08.prod.outlook.com" target="_blank">PR2PR08MB4762E997B66F2ABF76DEB8F4A0389@PR2PR08MB4762.eurprd08.prod.outlook.com</a>><br>
<br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hey!<br>
I suggest you to put in section:<br>
&control<br>
etot_conv_thr =1.d-4 # this one for convergence threshold on total energy for ionic minimization<br>
forc_conv_thr=1.d-3 #the same thing but convergence threshold on forces<br>
<br>
U can put also in section<br>
&electrons<br>
Conv_thr = 1.0e-6<br>
Mixing_beta=0.2<br>
Mixing_mode = ?plain?<br>
Mixing_ndim=8<br>
<br>
U can check your cell_parameters? its not seems to me that is body cubic center!<br>
<br>
Try it and tell me ?<br>
Best regards,<br>
Sally<br>
<br>
On 19 Feb 2022, at 17:59, Naharin Jannath <<a href="mailto:naharin.jannath0o0@gmail.com" target="_blank">naharin.jannath0o0@gmail.com</a>> wrote:<br>
<br>
?<br>
I ran the VC-RELAX for simple niobium until I get a converged value. But at the bottom of the output, the cell parameter stops changing. Also, the pressure is well below the "pres_conv_thr" which was set to 0.01 in the input file. Can anyone tell me how to fix it? Also, my CELL_PARAMETER vs K curve is not smooth even using large smearing.<br>
&CONTROL<br>
calculation = 'vc-relax'<br>
restart_mode = 'from_scratch'<br>
prefix = 'Nb'<br>
etot_conv_thr = 0.000001<br>
pseudo_dir = '.'<br>
outdir = '.'<br>
disk_io = 'none'<br>
tstress = .true.<br>
tprnfor = .true.<br>
/<br>
&SYSTEM<br>
degauss = 0.05<br>
ecutrho = 360<br>
ecutwfc = 45<br>
ibrav = 0<br>
nat = 1<br>
ntyp = 1<br>
occupations = "smearing"<br>
smearing = "gaussian"<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.0e-08<br>
electron_maxstep = 200<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.5<br>
startingpot = "atomic"<br>
startingwfc = "atomic+random"<br>
/<br>
&IONS<br>
ion_dynamics = "bfgs"<br>
/<br>
&CELL<br>
cell_dynamics = "bfgs"<br>
press_conv_thr = 0.01<br>
/<br>
ATOMIC_SPECIES<br>
Nb 92.90638 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF<br>
ATOMIC_POSITIONS {crystal}<br>
Nb 0.00 0.00 0.00<br>
CELL_PARAMETERS {angstrom}<br>
1.675751271 1.675751271 1.675751271<br>
-1.675751271 1.675751271 1.675751271<br>
-1.675751271 -1.675751271 1.675751271<br>
K_POINTS {automatic}<br>
10 10 10 0 0 0<br>
output --<br>
PRESSURE -<br>
total stress (Ry/bohr**3) (kbar) P= -47.02<br>
total stress (Ry/bohr**3) (kbar) P= -9.58<br>
total stress (Ry/bohr**3) (kbar) P= 0.65<br>
total stress (Ry/bohr**3) (kbar) P= 0.02<br>
total stress (Ry/bohr**3) (kbar) P= 0.01<br>
total stress (Ry/bohr**3) (kbar) P= -0.21<br>
CELL_PARAMETERS (angstrom)<br>
1.662361144 1.662361144 1.662361144<br>
--<br>
CELL_PARAMETERS (angstrom)<br>
1.659001159 1.659001159 1.659001159<br>
--<br>
CELL_PARAMETERS (angstrom)<br>
1.659212618 1.659212618 1.659212618<br>
--<br>
CELL_PARAMETERS (angstrom)<br>
1.659217666 1.659217666 1.659217666<br>
--<br>
CELL_PARAMETERS (angstrom)<br>
1.659217666 1.659217666 1.659217666<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20220219/df02a4e0/attachment-0001.html" rel="noreferrer" target="_blank">http://lists.quantum-espresso.org/pipermail/users/attachments/20220219/df02a4e0/attachment-0001.html</a>><br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Sat, 19 Feb 2022 22:35:45 +0100<br>
From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Cc: "=?utf-8?Q?users=<a href="http://40lists.quantum-espresso.org?=" rel="noreferrer" target="_blank">40lists.quantum-espresso.org?=</a>"<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Why is my VC-RELAX not showing converged<br>
result?<br>
Message-ID: <<a href="mailto:7BD2A3B4-CE46-4D24-A20D-4BB9371940AC@getmailspring.com" target="_blank">7BD2A3B4-CE46-4D24-A20D-4BB9371940AC@getmailspring.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
hello,<br>
vc-relax is done at constant fft grid, not constant kineti energy cutoff. At the end the scf is repeated with the initial cutoff, which can show some discrepancy if the calculation was not very converged, or if the initial volume was quite far from the final one. Repeat the vc-relax starting with the final cell and you should get a perfect result.<br>
<br>
hth<br>
--<br>
Lorenzo Paulatto - Paris<br>
On Feb 19 2022, at 5:58 pm, Naharin Jannath <<a href="mailto:naharin.jannath0o0@gmail.com" target="_blank">naharin.jannath0o0@gmail.com</a>> wrote:<br>
> I ran the VC-RELAX for simple niobium until I get a converged value. But at the bottom of the output, the cell parameter stops changing. Also, the pressure is well below the "pres_conv_thr" which was set to 0.01 in the input file. Can anyone tell me how to fix it? Also, my CELL_PARAMETER vs K curve is not smooth even using large smearing.<br>
><br>
> &CONTROL<br>
> calculation = 'vc-relax'<br>
> restart_mode = 'from_scratch'<br>
> prefix = 'Nb'<br>
> etot_conv_thr = 0.000001<br>
> pseudo_dir = '.'<br>
> outdir = '.'<br>
> disk_io = 'none'<br>
> tstress = .true.<br>
> tprnfor = .true.<br>
> /<br>
> &SYSTEM<br>
> degauss = 0.05<br>
> ecutrho = 360<br>
> ecutwfc = 45<br>
> ibrav = 0<br>
> nat = 1<br>
> ntyp = 1<br>
> occupations = "smearing"<br>
> smearing = "gaussian"<br>
> /<br>
> &ELECTRONS<br>
> conv_thr = 1.0e-08<br>
> electron_maxstep = 200<br>
> mixing_mode = 'plain'<br>
> mixing_beta = 0.5<br>
> startingpot = "atomic"<br>
> startingwfc = "atomic+random"<br>
> /<br>
> &IONS<br>
> ion_dynamics = "bfgs"<br>
> /<br>
> &CELL<br>
> cell_dynamics = "bfgs"<br>
> press_conv_thr = 0.01<br>
> /<br>
> ATOMIC_SPECIES<br>
> Nb 92.90638 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF<br>
> ATOMIC_POSITIONS {crystal}<br>
> Nb 0.00 0.00 0.00<br>
> CELL_PARAMETERS {angstrom}<br>
> 1.675751271 1.675751271 1.675751271<br>
> -1.675751271 1.675751271 1.675751271<br>
> -1.675751271 -1.675751271 1.675751271<br>
> K_POINTS {automatic}<br>
> 10 10 10 0 0 0<br>
><br>
><br>
> output --<br>
> PRESSURE -<br>
> total stress (Ry/bohr**3) (kbar) P= -47.02<br>
> total stress (Ry/bohr**3) (kbar) P= -9.58<br>
> total stress (Ry/bohr**3) (kbar) P= 0.65<br>
> total stress (Ry/bohr**3) (kbar) P= 0.02<br>
> total stress (Ry/bohr**3) (kbar) P= 0.01<br>
> total stress (Ry/bohr**3) (kbar) P= -0.21<br>
><br>
><br>
> CELL_PARAMETERS (angstrom)<br>
> 1.662361144 1.662361144 1.662361144<br>
> --<br>
> CELL_PARAMETERS (angstrom)<br>
> 1.659001159 1.659001159 1.659001159<br>
> --<br>
> CELL_PARAMETERS (angstrom)<br>
> 1.659212618 1.659212618 1.659212618<br>
> --<br>
> CELL_PARAMETERS (angstrom)<br>
> 1.659217666 1.659217666 1.659217666<br>
> --<br>
> CELL_PARAMETERS (angstrom)<br>
> 1.659217666 1.659217666 1.659217666<br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20220219/57682588/attachment-0001.html" rel="noreferrer" target="_blank">http://lists.quantum-espresso.org/pipermail/users/attachments/20220219/57682588/attachment-0001.html</a>><br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Sat, 19 Feb 2022 23:24:38 -0500<br>
From: "ustbhh"<<a href="mailto:ustbhh@126.com" target="_blank">ustbhh@126.com</a>><br>
To: "users"<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Nose-Hoover Chain in CPMD<br>
Message-ID: <<a href="mailto:41869c35.2ca421.17f155fedd2.Coremail.ustbhh@126.com" target="_blank">41869c35.2ca421.17f155fedd2.Coremail.ustbhh@126.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear QE users,<br>
<br>
I am studying the cpmd recently. I want to melt the Ca2SiO4 crystal by heating it up (target temperature is 3000K) . But I don't know how to select parameter of nhpcl, nhptyp and fnosep. I know that the nhpcl is the number of nose-hoover chain. And when I increase the number, the heating process will become stable and extended. But the temperature ranges from -500 to +500K. And the ekinc keeps going up. Can you tell me the meaning of these paratemer and how to contron the temperature stablely. <br>
<br>
Best,<br>
Leo<br>
<br>
2022-02-19<br>
<br>
<br>
ustbhh <br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20220219/3cca626c/attachment-0001.html" rel="noreferrer" target="_blank">http://lists.quantum-espresso.org/pipermail/users/attachments/20220219/3cca626c/attachment-0001.html</a>><br>
<br>
------------------------------<br>
<br>
Subject: Digest Footer<br>
<br>
_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
------------------------------<br>
<br>
End of users Digest, Vol 175, Issue 20<br>
**************************************<br>
</blockquote></div>