[QE-users] users Digest, Vol 175, Issue 20
Lorenzo Paulatto
paulatz at gmail.com
Mon Feb 21 20:03:55 CET 2022
Tighter converge threshold, probably more k-points for a metal (you must
test it yourself, asking random people on the internet is not always
ideal), but more importantly, read my previous answer.
Regards
--
Lorenzo Paulatto
On Sun, Feb 20, 2022, 20:53 Naharin Jannath <naharin.jannath0o0 at gmail.com>
wrote:
> 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>
> wrote:
>
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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
>> -------------- next part --------------
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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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>>
>> Subject: Digest Footer
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>>
>> End of users Digest, Vol 175, Issue 20
>> **************************************
>>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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