Re: [Pw_forum] NiZn ferrite - magnetic moment
Respected AriesThank you, i will check for convergence and see whether i can use PAW without LDA+U for this system.regards Chaitanya Varma M On Monday, 5 October 2015 7:52 PM, Arles V. Gil Rebaza wrote: Dear Chaitanya, are you sure that this values, describe fine your system ecutwfc = 80 , ecutrho = 320 Have your test the convergence of this parameters. And your calculation crahs because: forces for this U_projection_type not implemented. with PAW pseudopotentials Best Arles V. Gil Rebaza IFLP-Argentina. 2015-10-05 2:14 GMT-03:00 chaitanya varma : Respected all,I tried to work out magnetization of ni-Zn ferrite (Ni0.5Zn0.5Fe2O4) using vc-relax run.From experimental data and my work on Ni-Zn ferrite (bulk & nanopowders) the magnetic moment is 2.5 bohr magnetons for formula unit or 20 bohr magnetons per unit cell (8 molecular formulas).but I am getting 0.03 bohr magnetons. Please give me suggestions to improve the calculation. &CONTROL calculation = 'vc-relax' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = '/home/mcv/build/qe/' , wfcdir = '/home/mcv/build/qe/' , pseudo_dir = '/home/mcv/build/qe/espresso-5.2.0/pseudo/' , prefix = 'Ni-Zn' , lkpoint_dir = .true. , disk_io = 'high' , verbosity = 'high' , / &SYSTEM ibrav = 2, celldm(1) = 15.87842, nat = 56, ntyp = 5, ecutwfc = 80 , ecutrho = 320 , nbnd = 440, occupations = 'smearing' , degauss = 0.02 , smearing = 'marzari-vanderbilt' , nspin = 2 , starting_magnetization(1) = 1, starting_magnetization(2) = 1, starting_magnetization(4) = 1, lda_plus_u = .true. , lda_plus_u_kind = 1 , Hubbard_U(1) = 4.5, Hubbard_U(2) = 4.5, Hubbard_U(4) = 4.0, Hubbard_J0(1) = 1.0, Hubbard_J0(2) = 1.0, Hubbard_J0(4) = 1.0, U_projection_type = 'ortho-atomic' , / &ELECTRONS scf_must_converge = .true. , mixing_mode = 'local-TF' , mixing_beta = 0.5 , diagonalization = 'david' , / &IONS ion_dynamics = 'bfgs' , / &CELL cell_dynamics = 'bfgs' , cell_dofree = 'xyz' , / ATOMIC_SPECIES FeT 55.84500 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF FeO 55.84500 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF ZnT 65.38200 Zn.pbesol-spn-kjpaw_psl.0.3.1.UPF NiO 58.69340 Ni.pbesol-spn-kjpaw_psl.0.3.1.UPF O 15.99940 O.pbesol-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS crystal ZnT 0.0 0.0 0.0 FeO 0.62500 0.62500 0.62500 O 0.38250 0.38250 0.38250 ZnT 0.0 0.5 0.5 FeT 0.5 0.5 0.0 ZnT 0.5 0.0 0.5 FeT 0.75000 0.25000 0.75000 ZnT 0.25000 0.25000 0.25000 FeT 0.25000 0.75000 0.75000 FeT 0.75000 0.75000 0.25000 NiO 0.37500 0.87500 0.12500 FeO 0.87500 0.12500 0.37500 NiO 0.12500 0.37500 0.87500 FeO 0.87500 0.37500 0.12500 NiO 0.37500 0.12500 0.87500 FeO 0.12500 0.87500 0.37500 FeO 0.62500 0.12500 0.12500 FeO 0.37500 0.37500 0.62500 FeO 0.87500 0.62500 0.87500 NiO 0.87500 0.87500 0.62500 FeO 0.37500 0.62500 0.37500 FeO 0.12500 0.62500 0.12500 FeO 0.62500 0.37500 0.37500 FeO 0.62500 0.87500 0.87500 FeO 0.12500 0.12500 0.62500 O 0.61700 0.11749 0.88250 O 0.11700 0.88250 0.61700 O 0.88250 0.61700 0.11740 O 0.13249 0.63244 0.36750 O 0.86750 0.86750 0.86750 O 0.63244 0.36750 0.13249 O 0.36750 0.13249 0.63244 O 0.63244 0.13249 0.36750 O 0.13249 0.36750 0.63244 O 0.36750 0.63244 0.13249 O 0.11749 0.61700 0.882
[Pw_forum] Total potential under Berry phase electric field
Dear all, I plotted the total potential (bare + Hartee + xc) for MgO under finite electric field applied via Berry Phase approach. This is basically example 09 in CPV/examples and I run the same calculation also using PWscf. Attached is the result. In particular the macroscopic average of the total potential is zero. Is the total scalar potential really flat under electric field applied via Berry phase or is there something wrong with what the code prints as the total potential? I'm still trying to understand how the electric field is applied in this case , in particular how the non-periodicity of the scalar potential is avoided. Any thoughts or references are highly appreciated. Mostafa Youssef MIT MgO_poential.pdf Description: MgO_poential.pdf ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Irregular phonon dispersion
I am trying to calculate phonons in monolayer (ML) mos2 along high symmetry paths, I am using the same input file that gave me a good electronic band structure. I am using espresso-5.1. The scf and ph input files are pasted below. I have also attached a .tif file of the dispersion, please notice that near the Gamma points there is some significant irregularity. I am curious to know why this input file worked OK for the electronic band structure but not so well for phonons? For clarity I used an 8x8x1 MP grid for the electronic band structure calculation and a 6x6x4 MP grid for phonons. (I had good success using a 6x6x4 MP grid for calculating phonons in ML mos2 before however I used the wrong lattice constants putting the structure under strain thus the purpose of this new calculation). I understand the vdW forces may play a role in electronic band calculations of MLs so the interplanar distance is ~15 angstroms for both the electronic band calculation and phonons calculation. SCF CALC &CONTROL calculation='scf', restart_mode='from_scratch', pseudo_dir='/home/cf79a/espresso-par/espresso-5.1.2/pseudo', outdir='/home/cf79a/espresso-par/espresso-5.1.2/materials/EFRI/outdir/MoS2', prefix='MoS2-lda', / &SYSTEM ibrav=4, celldm(1)=5.905393714, celldm(3)=6, nat=3, ntyp=2, ecutwfc =140 / &ELECTRONS conv_thr = 1.0d-15 mixing_beta = 0.7 / ATOMIC_SPECIES Mo 95.94Mo.pw-mt_fhi.UPF S 32.065 S.pw-mt_fhi.UPF ATOMIC_POSITIONS bohr S0.2 -0.1 0.0 Mo 2.952696857 1.704740325 2.938523912 S0.2 -0.1 5.877047824 K_POINTS automatic 6 6 4 1 1 1 %PHONONS phonons of MoS2 &inputph recover=.true., tr2_ph=1.0d-12, ldisp=.true., nq1=6, nq2=6, nq3=4 amass(1)=95.94, amass(2)=32.065, prefix='MoS2-lda', !outdir='directory where large files are written/' outdir='/home/cf79a/espresso-par/espresso-5.1.2/materials/EFRI/outdir/MoS2', fildyn='mos.dyn', / Best, Cameron ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] NiZn ferrite - magnetic moment
Dear Chaitanya, are you sure that this values, describe fine your system ecutwfc = 80 , ecutrho = 320 Have your test the convergence of this parameters. And your calculation crahs because: forces for this U_projection_type not implemented. with PAW pseudopotentials Best Arles V. Gil Rebaza IFLP-Argentina. 2015-10-05 2:14 GMT-03:00 chaitanya varma : > Respected all, > I tried to work out magnetization of ni-Zn ferrite (Ni0.5Zn0.5Fe2O4) using > vc-relax run. > From experimental data and my work on Ni-Zn ferrite (bulk & nanopowders) > the magnetic moment is 2.5 bohr magnetons for formula unit or 20 bohr > magnetons per unit cell (8 molecular formulas). > but I am getting 0.03 bohr magnetons. > > Please give me suggestions to improve the calculation. > > &CONTROL > calculation = 'vc-relax' , > restart_mode = 'from_scratch' , > wf_collect = .true. , > outdir = '/home/mcv/build/qe/' , > wfcdir = '/home/mcv/build/qe/' , > pseudo_dir = '/home/mcv/build/qe/espresso-5.2.0/pseudo/' > , > prefix = 'Ni-Zn' , > lkpoint_dir = .true. , > disk_io = 'high' , >verbosity = 'high' , > / > &SYSTEM >ibrav = 2, >celldm(1) = 15.87842, > nat = 56, > ntyp = 5, > ecutwfc = 80 , > ecutrho = 320 , > nbnd = 440, > occupations = 'smearing' , > degauss = 0.02 , > smearing = 'marzari-vanderbilt' , >nspin = 2 , >starting_magnetization(1) = 1, >starting_magnetization(2) = 1, >starting_magnetization(4) = 1, > lda_plus_u = .true. , > lda_plus_u_kind = 1 , > Hubbard_U(1) = 4.5, > Hubbard_U(2) = 4.5, > Hubbard_U(4) = 4.0, >Hubbard_J0(1) = 1.0, >Hubbard_J0(2) = 1.0, >Hubbard_J0(4) = 1.0, >U_projection_type = 'ortho-atomic' , > / > &ELECTRONS >scf_must_converge = .true. , > mixing_mode = 'local-TF' , > mixing_beta = 0.5 , > diagonalization = 'david' , > / > &IONS > ion_dynamics = 'bfgs' , > / > &CELL >cell_dynamics = 'bfgs' , > cell_dofree = 'xyz' , > / > ATOMIC_SPECIES > FeT 55.84500 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF > FeO 55.84500 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF > ZnT 65.38200 Zn.pbesol-spn-kjpaw_psl.0.3.1.UPF > NiO 58.69340 Ni.pbesol-spn-kjpaw_psl.0.3.1.UPF > O 15.99940 O.pbesol-n-kjpaw_psl.0.1.UPF > ATOMIC_POSITIONS crystal > ZnT 0.00.00.0 > FeO 0.625000.625000.62500 > O 0.382500.382500.38250 > ZnT 0.00.50.5 > FeT 0.50.50.0 > ZnT 0.50.00.5 > FeT 0.750000.250000.75000 > ZnT 0.250000.250000.25000 > FeT 0.250000.750000.75000 > FeT 0.750000.750000.25000 > NiO 0.375000.875000.12500 > FeO 0.875000.125000.37500 > NiO 0.125000.375000.87500 > FeO 0.875000.375000.12500 > NiO 0.375000.125000.87500 > FeO 0.125000.875000.37500 > FeO 0.625000.125000.12500 > FeO 0.375000.375000.62500 > FeO 0.875000.625000.87500 > NiO 0.875000.875000.62500 > FeO 0.375000.625000.37500 > FeO 0.125000.625000.12500 > FeO 0.625000.375000.37500 > FeO 0.625000.875000.87500 > FeO 0.125000.125000.62500 > O 0.617000.117490.88250 > O 0.117000.882500.61700 > O 0.882500.617000.11740 > O 0.132490.632440.36750 > O 0.867500.867500.86750 > O 0.632440.367500.13249 > O 0.367500.132490.63244 > O 0.632440.132490.36750 > O 0.132490.367500.63244 > O 0.367500.632440.13249 > O 0.117490.617000.88250 > O 0.617000.882500.11749 > O 0.882500.117490.61700 > O 0.382500.882500.88
[Pw_forum] Good values for Dispersion interactions parameters
Dear all How to take good values of london_s6 and london_rcut for bulk Iridium (total atoms:72). Similarly, how to determine landon_s6 and london_rcut values for Iridium using any mathematical formula instead of taking default values from the QE keywords list. Any suggestions are valuable to me. I am anticipatively thanks. venkataramana PhD student, IIT Bombay Mumbai ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Cohesive energy of bulk Iridium
Dear sir, I have done calculations according your suggestions. I got cohesive energy at 0 K is as follows. 934.7 kJ/mol 749.6 kJ/mol (with dispersion correction) 731.7 kJ/mol (with 2x2x1 k-point) 670.0 kJ/mol (Experiment at 0 K) I increased plane wave cutoff to 35 to 40 Ryd., there is no change in the values. I got surface energy as follows. 11.7 kJ/mol/Angstrom^2 28.4 kJ/mol/Angstrom^2 (with dispersion correction) 28.4 kJ/mol/Angstrom^2 (with 2x2x1 k-point) 14.9 kJ/mol/Angstrom^2 (Experiment at 0 K) How to refine my results in such way that i will get close to experimental results by tuning input parameters. Please suggest and your information is valuable to me. In single Iridium case, the input file contains additional nspin=2 and starting_magnetization(1)=1 parameters and I didn't include those parameters in the bulk Iridium case. I am attaching one input file with dispersion correction as shown below. Structure: Ir fcc(111) ; (3x2x2) SUPER-CELL 6 Layers slab &control calculation='relax', prefix='ir_ch', nstep=5000, etot_conv_thr=1.0D-5, forc_conv_thr=1.0D-4, pseudo_dir = '/home/venkat/ORR1/PPS1' / &system ibrav=0, nat=72, ntyp=1, ecutwfc = 35.D0, ecutrho=350.D0, nosym=.true., occupations='smearing', smearing='m-p', degauss=0.07D0, vdw_corr='grimme-d2' / &electrons electron_maxstep=2000, diagonalization='david', mixing_beta = 0.7D0, conv_thr = 1.0D-8, scf_must_converge=.true. mixing_mode = 'local-TF' , startingpot = 'atomic' , startingwfc = 'atomic' , / &ions ion_dynamics='bfgs' / ATOMIC_SPECIES Ir 192.217 Ir.pw91-n-rrkjus_psl.0.2.3.UPF CELL_PARAMETERS angstrom 8.14374880.0. 0.0009.403591120. 0.0000. 13.29868610 ATOMIC_POSITIONS angstrom Ir 6.78645733 5.48542817 6.64934305 Ir 5.42916587 7.83632593 6.64934305 Ir 5.42916587 4.70179556 4.43289536 Ir 6.78645733 7.05269336 4.43289536 Ir 5.42916587 6.26906075 2.21644768 Ir 6.78645733 8.61995854 2.21644768 Ir 4.07187440 5.48542817 6.64934305 Ir 2.71458293 7.83632593 6.64934305 Ir 2.71458293 4.70179556 4.43289536 Ir 4.07187440 7.05269336 4.43289536 Ir 2.71458293 6.26906075 2.21644768 Ir 4.07187440 8.61995854 2.21644768 Ir 1.35729146 5.48542817 6.64934305 Ir 0. 7.83632593 6.64934305 Ir 0. 4.70179556 4.43289536 Ir 1.35729146 7.05269336 4.43289536 Ir 0. 6.26906075 2.21644768 Ir 1.35729146 8.61995854 2.21644768 Ir 6.78645733 0.78363261 6.64934305 Ir 5.42916587 3.13453037 6.64934305 Ir 5.42916587 0. 4.43289536 Ir 6.78645733 2.35089780 4.43289536 Ir 5.42916587 1.56726519 2.21644768 Ir 6.78645733 3.91816298 2.21644768 Ir 4.07187440 0.78363261 6.64934305 Ir 2.71458293 3.13453037 6.64934305 Ir 2.71458293 0. 4.43289536 Ir 4.07187440 2.35089780 4.43289536 Ir 2.71458293 1.56726519 2.21644768 Ir 4.07187440 3.91816298 2.21644768 Ir 1.35729146 0.78363261 6.64934305 Ir 0. 3.13453037 6.64934305 Ir 0. 0. 4.43289536 Ir 1.35729146 2.35089780 4.43289536 Ir 0. 1.56726519 2.21644768 Ir 1.35729146 3.91816298 2.21644768 Ir 6.78645733 5.48542817 0. Ir 5.42916587 7.83632593 0. Ir 5.42916587 4.70179556 -2.21644769 Ir 6.78645733 7.05269336 -2.21644769 Ir 5.42916587 6.26906075 -4.43289537 Ir 6.78645733 8.61995854 -4.43289537 Ir 4.07187440 5.48542817 0. Ir 2.71458293 7.83632593 0.