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-requ...@lists.quantum-espresso.org> wrote: > 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. 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.jannath...@gmail.com> > To: users@lists.quantum-espresso.org > Subject: [QE-users] Why is my VC-RELAX not showing converged result? > Message-ID: > <CANf4vytMKvF= > g1jl4dnehybnn7iczpoo2wevahmmrj7bpm7...@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 -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20220219/dab5cffc/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Sat, 19 Feb 2022 21:29:31 +0000 > From: sally issa <sally.is...@outlook.com> > To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> > Subject: Re: [QE-users] Why is my VC-RELAX not showing converged > result? > Message-ID: > < > pr2pr08mb4762e997b66f2abf76deb8f4a0...@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.jannath...@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@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20220219/df02a4e0/attachment-0001.html > > > > ------------------------------ > > Message: 3 > Date: Sat, 19 Feb 2022 22:35:45 +0100 > From: Lorenzo Paulatto <paul...@gmail.com> > To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> > Cc: "=?utf-8?Q?users=40lists.quantum-espresso.org?=" > <users@lists.quantum-espresso.org> > Subject: Re: [QE-users] Why is my VC-RELAX not showing converged > result? > Message-ID: <7bd2a3b4-ce46-4d24-a20d-4bb937194...@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.jannath...@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@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20220219/57682588/attachment-0001.html > > > > ------------------------------ > > Message: 4 > Date: Sat, 19 Feb 2022 23:24:38 -0500 > From: "ustbhh"<ust...@126.com> > To: "users"<users@lists.quantum-espresso.org> > Subject: [QE-users] Nose-Hoover Chain in CPMD > Message-ID: <41869c35.2ca421.17f155fedd2.coremail.ust...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20220219/3cca626c/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 175, Issue 20 > ************************************** >
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