Re: [QE-users] Why is my VC-RELAX not showing converged result?
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 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 = 0.01 > 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 ___ 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
Re: [QE-users] Why is my VC-RELAX not showing converged result?
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 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 = 0.01 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 ___ 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
[QE-users] Why is my VC-RELAX not showing converged result?
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 = 0.01 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