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 <[email protected]> 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, <[email protected]> > wrote: > >> Send users mailing list submissions to >> [email protected] >> >> 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 >> [email protected] >> >> You can reach the person managing the list at >> [email protected] >> >> 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 <[email protected]> >> To: [email protected] >> Subject: [QE-users] Why is my VC-RELAX not showing converged result? >> Message-ID: >> <CANf4vytMKvF= >> [email protected]> >> 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 <[email protected]> >> To: Quantum ESPRESSO users Forum <[email protected]> >> 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 <[email protected]> >> 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 [email protected] >> 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 <[email protected]> >> To: Quantum ESPRESSO users Forum <[email protected]> >> Cc: "=?utf-8?Q?users=40lists.quantum-espresso.org?=" >> <[email protected]> >> Subject: Re: [QE-users] Why is my VC-RELAX not showing converged >> result? >> Message-ID: <[email protected]> >> 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 <[email protected]> >> 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 [email protected] >> > 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"<[email protected]> >> To: "users"<[email protected]> >> Subject: [QE-users] Nose-Hoover Chain in CPMD >> Message-ID: <[email protected]> >> 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 >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> ------------------------------ >> >> End of users Digest, Vol 175, Issue 20 >> ************************************** >> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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