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add tests for the new Hubbard input format
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,88 @@ | ||
| &CONTROL | ||
| calculation='scf' | ||
| disk_io='low' | ||
| etot_conv_thr=0.0001 | ||
| forc_conv_thr=0.001 | ||
| input_xml_schema_file='FeO_LDAU_standard_230310.xml' | ||
| iprint=100000 | ||
| max_seconds=10000000 | ||
| outdir='/scratch/pdelugas/espresso-xsd/tempdir/' | ||
| prefix='feo_af' | ||
| pseudo_dir='/scratch/pdelugas/espresso-xsd/pseudo/' | ||
| restart_mode='from_scratch' | ||
| title='FeO_LDA+U' | ||
| tprnfor=.true. | ||
| tstress=.true. | ||
| verbosity='low' | ||
| wf_collect=.false. | ||
| / | ||
| &SYSTEM | ||
| degauss=0.01 | ||
| ecutrho=240.0 | ||
| ecutwfc=30.0 | ||
| force_symmorphic=.false. | ||
| ibrav=0 | ||
| input_dft='PZ' | ||
| lspinorb=.false. | ||
| nat=4 | ||
| nbnd=20 | ||
| no_t_rev=.false. | ||
| noinv=.false. | ||
| noncolin=.false. | ||
| nosym=.false. | ||
| nosym_evc=.false. | ||
| nspin=2 | ||
| ntyp=3 | ||
| occupations='smearing' | ||
| smearing='gaussian' | ||
| starting_magnetization(1)=0.0 | ||
| starting_magnetization(2)=0.5 | ||
| starting_magnetization(3)=-0.5 | ||
| tot_charge=0.0 | ||
| use_all_frac=.false. | ||
| / | ||
| &ELECTRONS | ||
| conv_thr=1e-06 | ||
| diago_cg_maxiter=20 | ||
| diago_full_acc=.false. | ||
| diago_thr_init=0.0 | ||
| diagonalization='davidson' | ||
| electron_maxstep=100 | ||
| mixing_beta=0.3 | ||
| mixing_mode='plain' | ||
| mixing_ndim=8 | ||
| tbeta_smoothing=.false. | ||
| tq_smoothing=.false. | ||
| tqr=.false. | ||
| / | ||
| &IONS | ||
| ion_dynamics='none' | ||
| refold_pos=.false. | ||
| remove_rigid_rot=.false. | ||
| / | ||
| &CELL | ||
| cell_dynamics='none' | ||
| cell_factor=0.0 | ||
| press=0.0 | ||
| press_conv_thr=0.5 | ||
| wmass=3645.777 | ||
| / | ||
| ATOMIC_SPECIES | ||
| O1 1.0 O.pz-rrkjus.UPF | ||
| Fe1 1.0 Fe.pz-nd-rrkjus.UPF | ||
| Fe2 1.0 Fe.pz-nd-rrkjus.UPF | ||
| ATOMIC_POSITIONS bohr | ||
| O1 0.50000000 0.50000000 0.50000000 | ||
| O1 1.50000000 1.50000000 1.50000000 | ||
| Fe1 0.00000000 0.00000000 0.00000000 | ||
| Fe2 1.00000000 1.00000000 1.00000000 | ||
| K_POINTS automatic | ||
| 2 2 2 0 0 0 | ||
| CELL_PARAMETERS bohr | ||
| 0.50000000 0.50000000 1.00000000 | ||
| 0.50000000 1.00000000 0.50000000 | ||
| 1.00000000 0.50000000 0.50000000 | ||
| HUBBARD atomic | ||
| U Fe1-3d 0.316 | ||
| U Fe2-3d 0.326 | ||
| J0 Fe2-3d 0.410 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,258 @@ | ||
| <qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" | ||
| xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" | ||
| xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 qes_230310.xsd"> | ||
| <input> | ||
| <control_variables> | ||
| <title>FeO_LDA+U</title> | ||
| <calculation>scf</calculation> | ||
| <restart_mode>from_scratch</restart_mode> | ||
| <prefix>feo_af</prefix> | ||
| <pseudo_dir>/scratch/pdelugas/espresso-xsd/pseudo/</pseudo_dir> | ||
| <outdir>/scratch/pdelugas/espresso-xsd/tempdir/</outdir> | ||
| <stress> | ||
| true | ||
| </stress> | ||
| <forces> | ||
| true | ||
| </forces> | ||
| <wf_collect> | ||
| false | ||
| </wf_collect> | ||
| <disk_io>low</disk_io> | ||
| <max_seconds> | ||
| 10000000 | ||
| </max_seconds> | ||
| <etot_conv_thr> | ||
| 0.1000000E-03 | ||
| </etot_conv_thr> | ||
| <forc_conv_thr> | ||
| 0.1000000E-02 | ||
| </forc_conv_thr> | ||
| <press_conv_thr> | ||
| 0.5000000E+00 | ||
| </press_conv_thr> | ||
| <verbosity>low</verbosity> | ||
| <print_every> | ||
| 100000 | ||
| </print_every> | ||
| <fcp>false</fcp> | ||
| <rism>false</rism> | ||
| </control_variables> | ||
| <atomic_species ntyp="3"> | ||
| <species name="O1"> | ||
| <mass> | ||
| 0.1000000E+01 | ||
| </mass> | ||
| <pseudo_file>O.pz-rrkjus.UPF</pseudo_file> | ||
| <starting_magnetization> | ||
| 0.0000000E+00 | ||
| </starting_magnetization> | ||
| </species> | ||
| <species name="Fe1"> | ||
| <mass> | ||
| 0.1000000E+01 | ||
| </mass> | ||
| <pseudo_file>Fe.pz-nd-rrkjus.UPF</pseudo_file> | ||
| <starting_magnetization> | ||
| 0.5000000E+00 | ||
| </starting_magnetization> | ||
| </species> | ||
| <species name="Fe2"> | ||
| <mass> | ||
| 0.1000000E+01 | ||
| </mass> | ||
| <pseudo_file>Fe.pz-nd-rrkjus.UPF</pseudo_file> | ||
| <starting_magnetization> | ||
| -0.5000000E+00 | ||
| </starting_magnetization> | ||
| </species> | ||
| </atomic_species> | ||
| <atomic_structure nat="4" alat="8.190000000000000E+000"> | ||
| <atomic_positions> | ||
| <atom name="O1"> | ||
| 0.5000000E+00 0.5000000E+00 0.5000000E+00 | ||
| </atom> | ||
| <atom name="O1"> | ||
| 0.1500000E+01 0.1500000E+01 0.1500000E+01 | ||
| </atom> | ||
| <atom name="Fe1"> | ||
| 0.0000000E+00 0.0000000E+00 0.0000000E+00 | ||
| </atom> | ||
| <atom name="Fe2"> | ||
| 0.1000000E+01 0.1000000E+01 0.1000000E+01 | ||
| </atom> | ||
| </atomic_positions> | ||
| <cell> | ||
| <a1> | ||
| 0.5000000E+00 0.5000000E+00 0.1000000E+01 | ||
| </a1> | ||
| <a2> | ||
| 0.5000000E+00 0.1000000E+01 0.5000000E+00 | ||
| </a2> | ||
| <a3> | ||
| 0.1000000E+01 0.5000000E+00 0.5000000E+00 | ||
| </a3> | ||
| </cell> | ||
| </atomic_structure> | ||
| <dft> | ||
| <functional>PZ</functional> | ||
| <dftU new_format="true"> | ||
| <lda_plus_u_kind>0</lda_plus_u_kind> | ||
| <Hubbard_U specie="O1" label="no Hubbard"> | ||
| 0.0000000E+00 | ||
| </Hubbard_U> | ||
| <Hubbard_U specie="Fe1" label="3d"> | ||
| 0.3160442E+00 | ||
| </Hubbard_U> | ||
| <Hubbard_U specie="Fe2" label="3d"> | ||
| 0.3260442E+00 | ||
| </Hubbard_U> | ||
| <Hubbard_J0 specie="O1" label="no Hubbard"> | ||
| 0.0000000E+00 | ||
| </Hubbard_J0> | ||
| <Hubbard_J0 specie="Fe1" label="no Hubbard"> | ||
| 0.0000000E+00 | ||
| </Hubbard_J0> | ||
| <Hubbard_J0 specie="Fe2" label="3d"> | ||
| 0.41 | ||
| </Hubbard_J0> | ||
| <Hubbard_alpha specie="O1" label="no Hubbard"> | ||
| 0.0000000E+00 | ||
| </Hubbard_alpha> | ||
| <Hubbard_alpha specie="Fe1" label="no Hubbard"> | ||
| 0.0000000E+00 | ||
| </Hubbard_alpha> | ||
| <Hubbard_alpha specie="Fe2" label="no Hubbard"> | ||
| 0.0000000E+00 | ||
| </Hubbard_alpha> | ||
| <Hubbard_beta specie="O1" label="no Hubbard"> | ||
| 0.0000000E+00 | ||
| </Hubbard_beta> | ||
| <Hubbard_beta specie="Fe1" label="no Hubbard"> | ||
| 0.0000000E+00 | ||
| </Hubbard_beta> | ||
| <Hubbard_beta specie="Fe2" label="no Hubbard"> | ||
| 0.0000000E+00 | ||
| </Hubbard_beta> | ||
| <Hubbard_J specie="O1" label="no Hubbard"> | ||
| 0.0000000E+00 0.0000000E+00 0.0000000E+00 | ||
| </Hubbard_J> | ||
| <Hubbard_J specie="Fe1" label="no Hubbard"> | ||
| 0.0000000E+00 0.0000000E+00 0.0000000E+00 | ||
| </Hubbard_J> | ||
| <Hubbard_J specie="Fe2" label="no Hubbard"> | ||
| 0.0000000E+00 0.0000000E+00 0.0000000E+00 | ||
| </Hubbard_J> | ||
| <U_projection_type>atomic</U_projection_type> | ||
| </dftU> | ||
| </dft> | ||
| <spin> | ||
| <lsda> | ||
| true | ||
| </lsda> | ||
| <noncolin> | ||
| false | ||
| </noncolin> | ||
| <spinorbit> | ||
| false | ||
| </spinorbit> | ||
| </spin> | ||
| <bands> | ||
| <nbnd> | ||
| 20 | ||
| </nbnd> | ||
| <smearing degauss="1.000000000000000E-002">gaussian</smearing> | ||
| <tot_charge> | ||
| 0.0000000E+00 | ||
| </tot_charge> | ||
| <occupations>smearing</occupations> | ||
| </bands> | ||
| <basis> | ||
| <ecutwfc> | ||
| 0.3000000E+02 | ||
| </ecutwfc> | ||
| <ecutrho> | ||
| 0.2400000E+03 | ||
| </ecutrho> | ||
| </basis> | ||
| <electron_control> | ||
| <diagonalization>davidson</diagonalization> | ||
| <mixing_mode>plain</mixing_mode> | ||
| <mixing_beta> | ||
| 0.3000000E+00 | ||
| </mixing_beta> | ||
| <conv_thr> | ||
| 0.1000000E-05 | ||
| </conv_thr> | ||
| <mixing_ndim> | ||
| 8 | ||
| </mixing_ndim> | ||
| <max_nstep> | ||
| 100 | ||
| </max_nstep> | ||
| <real_space_q> | ||
| false | ||
| </real_space_q> | ||
| <tq_smoothing>false</tq_smoothing> | ||
| <tbeta_smoothing>false</tbeta_smoothing> | ||
| <diago_thr_init> | ||
| 0.0000000E+00 | ||
| </diago_thr_init> | ||
| <diago_full_acc> | ||
| false | ||
| </diago_full_acc> | ||
| <diago_cg_maxiter> | ||
| 20 | ||
| </diago_cg_maxiter> | ||
| </electron_control> | ||
| <k_points_IBZ> | ||
| <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0"> | ||
| Monckhort-Pack | ||
| </monkhorst_pack> | ||
| </k_points_IBZ> | ||
| <ion_control> | ||
| <ion_dynamics>none</ion_dynamics> | ||
| <remove_rigid_rot> | ||
| false | ||
| </remove_rigid_rot> | ||
| <refold_pos> | ||
| false | ||
| </refold_pos> | ||
| </ion_control> | ||
| <cell_control> | ||
| <cell_dynamics>none</cell_dynamics> | ||
| <pressure>0.0</pressure> | ||
| <wmass> | ||
| 0.3645777E+04 | ||
| </wmass> | ||
| <cell_factor> | ||
| 0.0000000E+00 | ||
| </cell_factor> | ||
| <free_cell dims ="3 3" rank="2" > | ||
| 1 1 1 | ||
| 1 1 1 | ||
| 1 1 1 | ||
| </free_cell> | ||
| </cell_control> | ||
| <symmetry_flags> | ||
| <nosym> | ||
| false | ||
| </nosym> | ||
| <nosym_evc> | ||
| false | ||
| </nosym_evc> | ||
| <noinv> | ||
| false | ||
| </noinv> | ||
| <no_t_rev> | ||
| false | ||
| </no_t_rev> | ||
| <force_symmorphic> | ||
| false | ||
| </force_symmorphic> | ||
| <use_all_frac> | ||
| false | ||
| </use_all_frac> | ||
| </symmetry_flags> | ||
| </input> | ||
| </qes:espresso> |
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