Format name: QEXML
Format version: 1.4.0
The structure of the file status_run.xml is:
<Root> <STATUS_PH> <STOPPED_IN> <where_rec> </STOPPED_IN> <RECOVER_CODE> <rec_code> </RECOVER_CODE> <CURRENT_Q> <current_iq> </CURRENT_Q> <CURRENT_IU> <current_iu> </CURRENT_IU> </STATUS_PH> </Root>
The structure of the file control_run.xml is:
<Root> <HEADER> <FORMAT> <CREATOR> </HEADER> <CONTROL> <DISPERSION_RUN> <ldisp> </DISPERSION_RUN> <ELECTRIC_FIELD> <epsil> </ELECTRIC_FIELD> <PHONON_RUN> <trans> </PHONON_RUN> <ELECTRON_PHONON> <elph> </ELECTRON_PHONON> <EFFECTIVE_CHARGE_EU> <zeu> </EFFECTIVE_CHARGE_EU> <EFFECTIVE_CHARGE_PH> <zue> </EFFECTIVE_CHARGE_PH> <RAMAN_TENSOR> <lraman> </RAMAN_TENSOR> <ELECTRO_OPTIC> <elop> </ELECTRO_OPTIC> <FREQUENCY_DEP_POL> <fpol> </FREQUENCY_DEP_POL> </CONTROL> <Q_POINTS> <NUMBER_OF_Q_POINTS> <nqs> </NUMBER_OF_Q_POINTS> <UNITS_FOR_Q-POINT> <Q-POINT_COORDINATES> <x_q(3,nqs)> </Q-POINT_COORDINATES> </Q_POINTS> </Root>
The structure of the file tensors.xml is:
<Root> <EF_TENSORS> <DONE_ELECTRIC_FIELD> <done_epsil> </DONE_ELECTRIC_FIELD> <DONE_START_EFFECTIVE_CHARGE> <done_start_zstar> </DONE_START_EFFECTIVE_CHARGE> <DONE_EFFECTIVE_CHARGE_EU> <done_zeu> </DONE_EFFECTIVE_CHARGE_EU> <DONE_EFFECTIVE_CHARGE_PH> <done_zue> </DONE_EFFECTIVE_CHARGE_PH> <DONE_RAMAN_TENSOR> <done_raman> </DONE_RAMAN_TENSOR> <DONE_ELECTRO_OPTIC> <done_elop> </DONE_ELECTRO_OPTIC> <DIELECTRIC_CONSTANT> <epsil> </DIELECTRIC_CONSTANT> <START_EFFECTIVE_CHARGES> <zstareu0> </START_EFFECTIVE_CHARGES> <EFFECTIVE_CHARGES_EU> <zstareu> </EFFECTIVE_CHARGES_EU> <RAMAN_TNS> <ramantns> </RAMAN_TNS> <ELOP_TNS> <eloptns> </ELOP_TNS> <EFFECTIVE_CHARGES_UE> <zstarue> </EFFECTIVE_CHARGES_UE> </EF_TENSORS> </Root>
The structure of the file patterns.#iq.xml is:
<Root> <IRREPS_INFO> <QPOINT_NUMBER> <iq> </QPOINT_NUMBER> <QPOINT_GROUP_RANK> <nsymq> </QPOINT_GROUP_RANK> <MINUS_Q_SYM> <minus_q> </MINUS_Q_SYM> <NUMBER_IRR_REP> <nirr> </NUMBER_IRR_REP> #for each irr <REPRESENTION.irr> <NUMBER_OF_PERTURBATIONS> <npert(irr)> </NUMBER_OF_PERTURBATIONS> #for each ipert <PERTURBATION.ipert> <SYMMETRY_TYPE_CODE> <num_rap_mode> </SYMMETRY_TYPE_CODE> <SYMMETRY_TYPE> <name_rap_mode> </SYMMETRY_TYPE> <DISPLACEMENT_PATTERN> <u> </DISPLACEMENT_PATTERN> </PERTURBATION.ipert> </REPRESENTION.irr> </IRREPS_INFO> </Root>
The structure of the file dynmat.#iq.#irr.xml is:
<Root> <PM_HEADER> <DONE_IRR> done_irr(irr) </DONE_IRR> </PM_HEADER> <PARTIAL_MATRIX> <PARTIAL_DYN> <dynmat_rec> </PARTIAL_DYN> </PARTIAL_MATRIX> </Root>
The structure of the file elph.#iq.#irr.xml is:
<Root> <EL_PHON_HEADER> <DONE_ELPH type="logical" size="1"> <done_elph_iq(irr,iq)> </DONE_ELPH> </EL_PHON_HEADER> <PARTIAL_EL_PHON> <NUMBER_OF_K> <nksqtot> </NUMBER_OF_K> <NUMBER_OF_BANDS> <nbnd> </NUMBER_OF_BANDS> #for each ik <K_POINT.ik> <COORDINATES_XK> xk(ik) </COORDINATES_XK> <PARTIAL_ELPH> el_ph_mat_rec_col </PARTIAL_ELPH> </K_POINT.ik> #enddo </PARTIAL_EL_PHON> </Root> </Root>