[QE-users] users Digest, Vol 175, Issue 20
Naharin Jannath
naharin.jannath0o0 at gmail.com
Sun Feb 20 20:52:33 CET 2022
Hello Sally,
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?
&CONTROL
calculation = 'vc-relax'
restart_mode = 'from_scratch'
prefix = 'Nb'
etot_conv_thr = 1.d-4
forc_conv_thr = 1.d-3
pseudo_dir = '.'
outdir = '.'
disk_io = 'none'
tstress = .true.
tprnfor = .true.
/
&SYSTEM
degauss = 0.05
ecutrho = 360
ecutwfc = 45
ibrav = 0
nat = 1
ntyp = 1
occupations = "smearing"
smearing = "gaussian"
/
&ELECTRONS
conv_thr = 1.0e-06
electron_maxstep = 200
mixing_mode = 'plain'
mixing_beta = 0.2
mixing_ndim = 8
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/
&CELL
cell_dynamics = "bfgs"
press_conv_thr = 0.01
/
ATOMIC_SPECIES
Nb 92.90638 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF
ATOMIC_POSITIONS {crystal}
Nb 0.00 0.00 0.00
CELL_PARAMETERS {angstrom}
1.675751271 1.675751271 1.675751271
-1.675751271 1.675751271 1.675751271
-1.675751271 -1.675751271 1.675751271
K_POINTS {automatic}
6 6 6 0 0 0
-------------------------------------------------------------------------------------------------
OUTPUT -
pressure -
total stress (Ry/bohr**3) (kbar) P=
-47.94
total stress (Ry/bohr**3) (kbar) P=
-13.39
total stress (Ry/bohr**3) (kbar) P=
2.04
total stress (Ry/bohr**3) (kbar) P=
0.03
total stress (Ry/bohr**3) (kbar) P=
-0.15
total stress (Ry/bohr**3) (kbar) P=
-0.06
total stress (Ry/bohr**3) (kbar) P=
-0.30
CELL_PARAMETERS (angstrom)
1.662099051 1.662099051 1.662099051
--
CELL_PARAMETERS (angstrom)
1.656925425 1.656925425 1.656925425
--
CELL_PARAMETERS (angstrom)
1.657605030 1.657605030 1.657605030
--
CELL_PARAMETERS (angstrom)
1.657613778 1.657613778 1.657613778
--
CELL_PARAMETERS (angstrom)
1.657613778 1.657613778 1.657613778
--
CELL_PARAMETERS (angstrom)
1.657613778 1.657613778 1.657613778
On Sun, 20 Feb 2022 at 03:00, <users-request at lists.quantum-espresso.org>
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> Today's Topics:
>
> 1. Why is my VC-RELAX not showing converged result? (Naharin Jannath)
> 2. Re: Why is my VC-RELAX not showing converged result? (sally issa)
> 3. Re: Why is my VC-RELAX not showing converged result?
> (Lorenzo Paulatto)
> 4. Nose-Hoover Chain in CPMD (ustbhh)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 19 Feb 2022 08:58:57 -0800
> From: Naharin Jannath <naharin.jannath0o0 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Why is my VC-RELAX not showing converged result?
> Message-ID:
> <CANf4vytMKvF=
> G1JL4dNEhYbnN7icZPOO2WeVaHMMRJ7BPm7+rw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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.
> &CONTROL
> calculation = 'vc-relax'
> restart_mode = 'from_scratch'
> prefix = 'Nb'
> etot_conv_thr = 0.000001
> pseudo_dir = '.'
> outdir = '.'
> disk_io = 'none'
> tstress = .true.
> tprnfor = .true.
> /
> &SYSTEM
> degauss = 0.05
> ecutrho = 360
> ecutwfc = 45
> ibrav = 0
> nat = 1
> ntyp = 1
> occupations = "smearing"
> smearing = "gaussian"
> /
> &ELECTRONS
> conv_thr = 1.0e-08
> electron_maxstep = 200
> mixing_mode = 'plain'
> mixing_beta = 0.5
> startingpot = "atomic"
> startingwfc = "atomic+random"
> /
> &IONS
> ion_dynamics = "bfgs"
> /
> &CELL
> cell_dynamics = "bfgs"
> press_conv_thr = 0.01
> /
> ATOMIC_SPECIES
> Nb 92.90638 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF
> ATOMIC_POSITIONS {crystal}
> Nb 0.00 0.00 0.00
> CELL_PARAMETERS {angstrom}
> 1.675751271 1.675751271 1.675751271
> -1.675751271 1.675751271 1.675751271
> -1.675751271 -1.675751271 1.675751271
> K_POINTS {automatic}
> 10 10 10 0 0 0
> output --
> PRESSURE -
> total stress (Ry/bohr**3) (kbar) P= -47.02
> total stress (Ry/bohr**3) (kbar) P= -9.58
> total stress (Ry/bohr**3) (kbar) P= 0.65
> total stress (Ry/bohr**3) (kbar) P= 0.02
> total stress (Ry/bohr**3) (kbar) P= 0.01
> total stress (Ry/bohr**3) (kbar) P= -0.21
> CELL_PARAMETERS (angstrom)
> 1.662361144 1.662361144 1.662361144
> --
> CELL_PARAMETERS (angstrom)
> 1.659001159 1.659001159 1.659001159
> --
> CELL_PARAMETERS (angstrom)
> 1.659212618 1.659212618 1.659212618
> --
> CELL_PARAMETERS (angstrom)
> 1.659217666 1.659217666 1.659217666
> --
> CELL_PARAMETERS (angstrom)
> 1.659217666 1.659217666 1.659217666
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> Message: 2
> Date: Sat, 19 Feb 2022 21:29:31 +0000
> From: sally issa <sally.issa1 at outlook.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Why is my VC-RELAX not showing converged
> result?
> Message-ID:
> <
> PR2PR08MB4762E997B66F2ABF76DEB8F4A0389 at PR2PR08MB4762.eurprd08.prod.outlook.com
> >
>
> Content-Type: text/plain; charset="utf-8"
>
> Hey!
> I suggest you to put in section:
> &control
> etot_conv_thr =1.d-4 # this one for convergence threshold on total energy
> for ionic minimization
> forc_conv_thr=1.d-3 #the same thing but convergence threshold on forces
>
> U can put also in section
> &electrons
> Conv_thr = 1.0e-6
> Mixing_beta=0.2
> Mixing_mode = ?plain?
> Mixing_ndim=8
>
> U can check your cell_parameters? its not seems to me that is body cubic
> center!
>
> Try it and tell me ?
> Best regards,
> Sally
>
> On 19 Feb 2022, at 17:59, Naharin Jannath <naharin.jannath0o0 at gmail.com>
> wrote:
>
> ?
> 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.
> &CONTROL
> calculation = 'vc-relax'
> restart_mode = 'from_scratch'
> prefix = 'Nb'
> etot_conv_thr = 0.000001
> pseudo_dir = '.'
> outdir = '.'
> disk_io = 'none'
> tstress = .true.
> tprnfor = .true.
> /
> &SYSTEM
> degauss = 0.05
> ecutrho = 360
> ecutwfc = 45
> ibrav = 0
> nat = 1
> ntyp = 1
> occupations = "smearing"
> smearing = "gaussian"
> /
> &ELECTRONS
> conv_thr = 1.0e-08
> electron_maxstep = 200
> mixing_mode = 'plain'
> mixing_beta = 0.5
> startingpot = "atomic"
> startingwfc = "atomic+random"
> /
> &IONS
> ion_dynamics = "bfgs"
> /
> &CELL
> cell_dynamics = "bfgs"
> press_conv_thr = 0.01
> /
> ATOMIC_SPECIES
> Nb 92.90638 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF
> ATOMIC_POSITIONS {crystal}
> Nb 0.00 0.00 0.00
> CELL_PARAMETERS {angstrom}
> 1.675751271 1.675751271 1.675751271
> -1.675751271 1.675751271 1.675751271
> -1.675751271 -1.675751271 1.675751271
> K_POINTS {automatic}
> 10 10 10 0 0 0
> output --
> PRESSURE -
> total stress (Ry/bohr**3) (kbar) P= -47.02
> total stress (Ry/bohr**3) (kbar) P= -9.58
> total stress (Ry/bohr**3) (kbar) P= 0.65
> total stress (Ry/bohr**3) (kbar) P= 0.02
> total stress (Ry/bohr**3) (kbar) P= 0.01
> total stress (Ry/bohr**3) (kbar) P= -0.21
> CELL_PARAMETERS (angstrom)
> 1.662361144 1.662361144 1.662361144
> --
> CELL_PARAMETERS (angstrom)
> 1.659001159 1.659001159 1.659001159
> --
> CELL_PARAMETERS (angstrom)
> 1.659212618 1.659212618 1.659212618
> --
> CELL_PARAMETERS (angstrom)
> 1.659217666 1.659217666 1.659217666
> --
> CELL_PARAMETERS (angstrom)
> 1.659217666 1.659217666 1.659217666
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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> Message: 3
> Date: Sat, 19 Feb 2022 22:35:45 +0100
> From: Lorenzo Paulatto <paulatz at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Cc: "=?utf-8?Q?users=40lists.quantum-espresso.org?="
> <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Why is my VC-RELAX not showing converged
> result?
> Message-ID: <7BD2A3B4-CE46-4D24-A20D-4BB9371940AC at getmailspring.com>
> Content-Type: text/plain; charset="utf-8"
>
> hello,
> 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.
>
> hth
> --
> Lorenzo Paulatto - Paris
> On Feb 19 2022, at 5:58 pm, Naharin Jannath <naharin.jannath0o0 at gmail.com>
> wrote:
> > 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.
> >
> > &CONTROL
> > calculation = 'vc-relax'
> > restart_mode = 'from_scratch'
> > prefix = 'Nb'
> > etot_conv_thr = 0.000001
> > pseudo_dir = '.'
> > outdir = '.'
> > disk_io = 'none'
> > tstress = .true.
> > tprnfor = .true.
> > /
> > &SYSTEM
> > degauss = 0.05
> > ecutrho = 360
> > ecutwfc = 45
> > ibrav = 0
> > nat = 1
> > ntyp = 1
> > occupations = "smearing"
> > smearing = "gaussian"
> > /
> > &ELECTRONS
> > conv_thr = 1.0e-08
> > electron_maxstep = 200
> > mixing_mode = 'plain'
> > mixing_beta = 0.5
> > startingpot = "atomic"
> > startingwfc = "atomic+random"
> > /
> > &IONS
> > ion_dynamics = "bfgs"
> > /
> > &CELL
> > cell_dynamics = "bfgs"
> > press_conv_thr = 0.01
> > /
> > ATOMIC_SPECIES
> > Nb 92.90638 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF
> > ATOMIC_POSITIONS {crystal}
> > Nb 0.00 0.00 0.00
> > CELL_PARAMETERS {angstrom}
> > 1.675751271 1.675751271 1.675751271
> > -1.675751271 1.675751271 1.675751271
> > -1.675751271 -1.675751271 1.675751271
> > K_POINTS {automatic}
> > 10 10 10 0 0 0
> >
> >
> > output --
> > PRESSURE -
> > total stress (Ry/bohr**3) (kbar) P= -47.02
> > total stress (Ry/bohr**3) (kbar) P= -9.58
> > total stress (Ry/bohr**3) (kbar) P= 0.65
> > total stress (Ry/bohr**3) (kbar) P= 0.02
> > total stress (Ry/bohr**3) (kbar) P= 0.01
> > total stress (Ry/bohr**3) (kbar) P= -0.21
> >
> >
> > CELL_PARAMETERS (angstrom)
> > 1.662361144 1.662361144 1.662361144
> > --
> > CELL_PARAMETERS (angstrom)
> > 1.659001159 1.659001159 1.659001159
> > --
> > CELL_PARAMETERS (angstrom)
> > 1.659212618 1.659212618 1.659212618
> > --
> > CELL_PARAMETERS (angstrom)
> > 1.659217666 1.659217666 1.659217666
> > --
> > CELL_PARAMETERS (angstrom)
> > 1.659217666 1.659217666 1.659217666
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
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> ------------------------------
>
> Message: 4
> Date: Sat, 19 Feb 2022 23:24:38 -0500
> From: "ustbhh"<ustbhh at 126.com>
> To: "users"<users at lists.quantum-espresso.org>
> Subject: [QE-users] Nose-Hoover Chain in CPMD
> Message-ID: <41869c35.2ca421.17f155fedd2.Coremail.ustbhh at 126.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear QE users,
>
> 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.
>
> Best,
> Leo
>
> 2022-02-19
>
>
> ustbhh
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> End of users Digest, Vol 175, Issue 20
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