mirror of https://gitlab.com/QEF/q-e.git
Implementation of the new code hp.x to compute Hubbard U from DFPT.
Iurii Timrov, Nicola Marzari, and Matteo Cococcioni, Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805
This commit is contained in:
Iurii Timrov
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912e8d8a31
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@ -1,4 +1,7 @@
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New in development version:
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* New code hp.x to compute Hubbard parameters using density-functional
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perturbation theory (Iurii Timrov, Nicola Marzari, and Matteo Cococcioni,
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Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805)
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* XDM now works also for USPP and norm-conserving PP
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Problems fixed in development version:
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@ -323,7 +323,7 @@
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DO iq_irr = 1, nqc_irr
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xq = xqc_irr(:,iq_irr)
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CALL set_small_group_of_q(nsymq,invsymq,minus_q)
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CALL sgam_ph_new (at, bg, nsym, s, irt, tau, rtau, nat)
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CALL sgam_lr (at, bg, nsym, s, irt, tau, rtau, nat)
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CALL set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq)
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ENDDO
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ENDIF ! epwread .and. .not. epbread
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@ -395,7 +395,7 @@
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IF(minus_q) WRITE(stdout, '(10x,a)') "in addition sym. q -> -q+G:"
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!
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! Finally this does some of the above again and also computes rtau...
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CALL sgam_ph_new(at, bg, nsym, s, irt, tau, rtau, nat)
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CALL sgam_lr(at, bg, nsym, s, irt, tau, rtau, nat)
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!
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! ######################### star of q #########################
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!
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@ -420,7 +420,7 @@
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sym (isym) = .true.
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ENDDO
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!
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CALL sgam_ph_new (at, bg, nsym, s, irt, tau, rtau, nat)
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CALL sgam_lr (at, bg, nsym, s, irt, tau, rtau, nat)
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!
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IF ( .not. allocated(sumr) ) allocate ( sumr(2,3,nat,3) )
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IF (meta_ionode) THEN
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@ -319,7 +319,7 @@
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! allocate and calculate rtau, the bravais lattice vector associated
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! to a rotation
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!
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call sgam_ph_new (at, bg, nsym, s, irt, tau, rtau, nat)
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call sgam_lr (at, bg, nsym, s, irt, tau, rtau, nat)
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!
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! and calculate the vectors G associated to the symmetry Sq = q + G
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! if minus_q is true calculate also irotmq and the G associated to Sq=-g+G
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@ -0,0 +1,267 @@
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input_description -distribution {Quantum Espresso} -package PWscf -program hp.x {
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toc {}
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intro {
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@b {Input data format:} { } = optional, [ ] = it depends, # = comment
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@b {Structure of the input data:}
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===============================================================================
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@b &INPUTHP
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...
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@b /
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}
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namelist INPUTHP {
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var prefix -type CHARACTER {
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default { 'pwscf' }
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info {
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Prepended to input/output filenames; must be the same
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used in the calculation of unperturbed system.
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}
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}
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var outdir -type CHARACTER {
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default {
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value of the @tt ESPRESSO_TMPDIR environment variable if set;
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@br current directory ('./') otherwise
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}
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info {
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Directory containing input, output, and scratch files;
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must be the same as specified in the calculation of
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the unperturbed system.
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}
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}
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var iverbosity -type INTEGER {
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default { 1 }
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info {
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= 1 : minimal output
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= 2 : as above + symmetry matrices, final response matrices chi0 and chi1
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and their inverse matrices, full U matrix
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= 3 : as above + various detailed info about the NSCF calculation at k and k+q
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= 4 : as above + response occupation matrices at every iteration and for
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every q point in the star
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}
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}
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vargroup -type INTEGER {
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var nq1
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var nq2
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var nq3
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default { 1,1,1 }
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info {
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Parameters of the Monkhorst-Pack grid (no offset).
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Same meaning as for nk1, nk2, nk3 in the input of pw.x.
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}
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}
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var start_q -type INTEGER {
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default { 1 }
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see { last_q, sum_pertq }
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info {
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Computes only the q points from start_q to last_q.
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IMPORTANT: start_q must be <= nqs (number of q points found)
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}
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}
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var last_q -type INTEGER {
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default { number of q points }
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see { start_q, sum_pertq }
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info {
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Computes only the q points from start_q to last_q.
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IMPORTANT: last_q must be <= number of q points
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}
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}
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var sum_pertq -type LOGICAL {
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default { .false. }
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see { start_q, last_q, perturb_only_atom }
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info {
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If it is set to .true. then the code will collect the
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pieces of the response occupation matrices for all q points.
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This variable should be used only when start_q, last_q and
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perturb_only_atom are used.
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}
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}
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var skip_equivalence_q -type LOGICAL {
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default { .false. }
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info {
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If .true. then the code will skip the equivalence
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analysis of q points, and thus the full grid of q points
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will be used. Otherwise the symmetry is used to determine
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equivalent q points (star of q), and then perform
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calculations only for inequivalent q points.
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}
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}
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var at_equiv_criterium -type INTEGER {
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default { 1 }
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info {
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Method of searching for atoms to be perturbed.
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1 = Find how many inequivalent Hubbard atoms there are
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by analyzing the unperturbed occupations.
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2 = Find how many different types of Hubbard atoms there
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are (no use of symmetry). Warning: atoms which
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have the same type but which are inequivalent
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by symmetry will not be distinguished in this case
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(use option 1 instead).
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3 = Find how many inequivalent Hubbard atoms
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there are using symmetry. Atoms which have the
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same type but are not equivalent by symmetry will
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be distinguished in this case.
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}
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}
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var docc_thr -type REAL {
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default { 5.D-5 }
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info {
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Threshold for the comparison of the unperturbed occupations
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which is needed for the selection of atoms which must be perturbed.
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Can be used only with at_equiv_criterium=1.
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}
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}
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var conv_thr_chi -type REAL {
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default { 1.D-5 }
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info {
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Convergence threshold for the response function chi,
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which is defined as a trace of the response occupation
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matrix dns.
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}
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}
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var thresh_init -type REAL {
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default { 1.D-14 }
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info {
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Initial threshold for the solution of the linear system
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(first iteration). Needed to converge the bare
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(non-interacting) response function chi0. The specified
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value will be multiplied by the number of electrons in
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the system.
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}
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}
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var ethr_nscf -type REAL {
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default { 1.D-11 }
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info {
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Threshold for the convergence of eigenvalues during the
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iterative diagonalization of the Hamiltonian in the
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non-self-consistent-field (NSCF) calculation at k and k+q points.
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Note, this quantity is NOT extensive.
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}
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}
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var niter_max -type INTEGER {
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default { 100 }
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info {
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Maximum number of iterations in the iterative
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solution of the linear-response Kohn-Sham equations.
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}
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}
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var alpha_mix(i) -type REAL {
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default { alpha_mix(1)=0.3 }
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info {
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Mixing parameter (for the i-th iteration) for updating
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the response SCF potential using the modified Broyden method
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D.D. Johnson, PRB 38, 12807 (1988).
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}
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}
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var nmix -type INTEGER {
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default { 4 }
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info {
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Number of iterations used in potential mixing
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using the modified Broyden method
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D.D. Johnson, PRB 38, 12807 (1988).
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}
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}
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var background -type CHARACTER {
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default { 'no' }
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info {
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Background for the post-processing calculation of U.
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'no' = no background
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'neutral' = neutralizing background
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}
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}
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var postproc_only -type LOGICAL {
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default { .false. }
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info {
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If .true. perform only a post-processing calculation of U
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(it is meaningfull only when chi0 and chi were already computed).
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}
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}
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var skip_type -type LOGICAL {
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default { .false. }
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info {
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skip_type(i), where i runs over types of atoms.
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If skip_type(i)=.true. then no linear-response calculation
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will be performed for the i-th atomic type: in this case
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merge_type(i) must be specified, otherwise the code will stop.
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This option is useful if your system has atoms of the same
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type but opposite spin pollarizations (anti-ferromagnetic case).
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This keyword cannot be used when at_equiv_criterium=1.
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}
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}
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var merge_type -type INTEGER {
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default { 0 }
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info {
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merge_type(i), where i runs over types of atoms.
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merge_type(i)=j, will merge type i to type j (useful when nspin=2).
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Such a merging of types is done only at the post-processing stage.
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This keyword cannot be used when at_equiv_criterium=1.
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}
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}
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var perturb_only_atom -type LOGICAL {
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default { .false. }
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see { collect_chi }
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info {
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If perturb_only_atom(i)=.true. then only the i-th perturbed atom
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will be considered in the run. This variable is useful when
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one wants to split the whole calculation on parts, due to
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the high computational cost.
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Note: this variable has a higher priority than skip_atom and
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skip_type.
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}
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}
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var collect_chi -type LOGICAL {
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default { .false. }
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see { perturb_only_atom }
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info {
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If it is set to .true. then the code will collect the
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pieces of the chi0 and chi1 matrices, which must have been
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produced in previous runs. The code will look for files
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tmp_dir/HP/prefix.chi.i.dat. Note that all files prefix.chi.i.dat
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(where i runs over all perturbed atoms) must be placed in one
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folder tmp_dir/HP/. See also the variable perturb_only_atom.
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}
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}
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var determine_num_pert_only -type LOGICAL {
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default { .false. }
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info {
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If .true. determines number of perturbations (i.e. which
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atoms will be perturbed) and exits smoothly.
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}
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}
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var max_seconds -type REAL {
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default { 1.d7 }
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info {
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Maximum allowed run time before the job stops smoothly.
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}
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}
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}
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}
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@ -0,0 +1,32 @@
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VERSION = svn
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HELPDOC = ../../dev-tools/helpdoc -version $(VERSION)
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doc: all
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all: defs
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clean:
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- rm -f INPUT_*.html INPUT_*.txt INPUT_*.xml
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- rm -rf input_xx.xsl
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- rm -rf ../../Doc/INPUT_HP.*
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defs: input_xx.xsl INPUT_HP.txt link_on_main_doc
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input_xx.xsl:
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@(if test ! -f input_xx.xsl; then \
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(if test -f ../../dev-tools/input_xx.xsl; then \
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(ln -sf ../../dev-tools/input_xx.xsl input_xx.xsl) ; \
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else \
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echo ; \
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echo " Sorry, can not find input_xx.xsl html style file !!!" ; \
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echo ; exit 1 ; \
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fi) ; fi)
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INPUT_HP.html: %.html: %.def input_xx.xsl
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$(HELPDOC) $<
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INPUT_HP.txt: %.txt: %.def input_xx.xsl
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$(HELPDOC) $<
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link_on_main_doc:
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-( cd ../../Doc ; ln -fs ../HP/Doc/INPUT_HP.html . ; \
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ln -fs ../HP/Doc/INPUT_HP.xml . ; \
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ln -fs ../HP/Doc/INPUT_HP.txt . )
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@ -0,0 +1,9 @@
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The calculation of Hubbard parameters using hp.x is based
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on density-functional perturbation theory (DFPT):
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I. Timrov, N. Marzari and M. Cococcioni,
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"Hubbard parameters from density-functional perturbation theory",
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Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805
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The DFPT approach (as the linear-response cDFT) approach
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has a limitation: it is applicable only to open-shell systems.
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For more details see K. Yu and E.A. Carter, J. Chem. Phys. 140, 121105 (2014)
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# Makefile for HP
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sinclude ../make.inc
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default: all
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all: hp
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hp:
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( cd src ; $(MAKE) all || exit 1 )
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hp-lib:
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( cd src ; $(MAKE) libs-hp || exit 1 )
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clean: hp_clean
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hp_clean:
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( cd src ; $(MAKE) clean )
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examples_clean:
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if test -d examples ; then \
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( cd examples ; ./clean_all ) ; fi
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doc:
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if test -d Doc ; then \
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( cd Doc ; $(MAKE) all || exit 1 ) ; fi
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doc_clean:
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if test -d Doc ; then \
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(cd Doc ; $(MAKE) clean ) ; fi
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distclean: clean doc_clean
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@ -0,0 +1,113 @@
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These are instructions on how to run the examples for HP package.
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To run the examples, you should follow this procedure:
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1) Edit the "environment_variables" file from the main
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ESPRESSO directory, setting the following variables as needed:
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BIN_DIR = directory where ESPRESSO executables reside
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PSEUDO_DIR = directory where pseudopotential files reside
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TMP_DIR = directory to be used as temporary storage area
|
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|
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2) If you want to test the parallel version of ESPRESSO, you will
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usually have to specify a driver program (such as "poe" or "mpirun")
|
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and the number of processors. This can be done by editing PARA_PREFIX
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and PARA_POSTFIX variables (in the "environment_variables" file).
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Parallel executables will be run by a command like this:
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$PARA_PREFIX hp.x $PARA_POSTFIX < file.in > file.out
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For example, if the command line is like this:
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mpirun -np 8 hp.x -npool 4 < file.in > file.out
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you should set PARA_PREFIX="mpirun -np 8", PARA_POSTFIX="-npool 4".
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See section "Running on parallel machines" of the user guide for details.
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Furthermore, if your machine does not support interactive use, you
|
||||
must run the commands specified below through the batch queueing
|
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system installed on that machine. Ask your system administrator
|
||||
for instructions.
|
||||
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3) To run a single example, go to the corresponding directory (for
|
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instance, "example/example01") and execute:
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./run_example
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This will create a subdirectory "results", containing the input and
|
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output files generated by the calculation.
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4) In each example's directory, the "reference" subdirectory contains
|
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verified output files, that you can check your results against.
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The reference results were generated on a Linux PC with Intel compiler.
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On different architectures the precise numbers could be slightly
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different, in particular if different FFT dimensions are
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automatically selected. For this reason, a plain "diff" of your
|
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results against the reference data doesn't work, or at least, it
|
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requires human inspection of the results.
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-----------------------------------------------------------------------
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Note : In the PWscf input in the ATOMIC_POSITIONS card you must first
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specify atoms which have Hubbard_U \= 0, and then all other atoms
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which have Hubbard_U = 0. Otherwise the HP code will stop.
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LIST AND CONTENT OF THE EXAMPLES
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example01:
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This example shows how to calculate the Hubbard U parameter
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for Co in LiCoO2 (nonmagnetic insulator) starting from the
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GGA ground state.
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example02:
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This example shows how to calculate the Hubbard U parameter
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for Ni in NiO (antiferromagnetic insulator) starting from
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the GGA-sigma ground state. See also the README file inside
|
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of this example.
|
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||||
example03:
|
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This example shows how to calculate the Hubbard U parameter
|
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for Cr in CrI3 (ferromagnetic insulator) starting from
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the GGA-sigma ground state. See also the README file inside
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of example03.
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example04:
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This example shows how to calculate the Hubbard U parameter
|
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for Ni (ferromagnetic metal) starting from the GGA-sigma
|
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ground state.
|
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example05:
|
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This example shows how to calculate the Hubbard U parameter
|
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for Co in LiCoO2 (non-magnetic insulator) starting from the
|
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GGA+U ground state, where U has a finite value.
|
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example06:
|
||||
This example shows how to calculate Hubbard U parameters
|
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for Co and O in LiCoO2 (non-magnetic insulator) starting
|
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from the GGA ground state, and by splitting the whole
|
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calculation on 4 parts:
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1) The PWscf self-consistent calculation;
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||||
2) The linear-response calculation with a perturbation of Co;
|
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3) The linear-response calculation with a perturbation of one O;
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4) The final collection of the results (chi0 and chi1) and
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the postprocessing calculation of U.
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||||
|
||||
example07:
|
||||
This example shows how to calculate Hubbard U parameters
|
||||
for Co and O in LiCoO2 (non-magnetic insulator) starting
|
||||
from the GGA ground state, and by splitting the whole
|
||||
calculation even more than in example07. Namely, the calculation
|
||||
for a specific perturbation can be split on different groups
|
||||
of q points using the keywords start_q and last_q.
|
||||
|
||||
example08:
|
||||
This example shows how to calculate the Hubbard U parameter
|
||||
for Ni in NiO2 (2D system, non-magnetic insulator) starting
|
||||
from the GGA ground state and using a non-uniform q-mesh.
|
||||
|
||||
example09:
|
||||
This example shows how to calculate the Hubbard U parameter
|
||||
for Co in CoO2 (2D system, magnetic metal) starting
|
||||
from the GGA ground state and using a non-uniform q-mesh.
|
||||
|
||||
|
|
@ -0,0 +1,3 @@
|
|||
#!/bin/bash
|
||||
|
||||
\rm -rf */results* >& /dev/null
|
||||
|
|
@ -0,0 +1,60 @@
|
|||
# environment_variables -- settings for running Quantum ESPRESSO examples
|
||||
|
||||
######## YOU MUST EDIT THIS FILE TO MATCH YOUR CONFIGURATION ########
|
||||
|
||||
# BIN_DIR = path of compiled executables
|
||||
# Usually this is $TOPDIR/bin, where $TOPDIR is the root of the
|
||||
# Quantum ESPRESSO source tree.
|
||||
# PSEUDO_DIR = path of pseudopotentials required by the examples
|
||||
# If you have downloaded the full distribution, they should already
|
||||
# be in $TOPDIR/pseudo; otherwise you may download them from:
|
||||
# 1. www.quantum-espresso.org/pseudopotentials/
|
||||
# 2. http://qe-forge.org/gf/project/pslibrary/
|
||||
# 3. http://theossrv1.epfl.ch/Main/Pseudopotentials
|
||||
# 4. other websites
|
||||
# TMP_DIR = temporary directory to be used by the examples
|
||||
# Make sure that it exists, is writable by you, and doesn't
|
||||
# contain any valuable data (everything there will be destroyed!).
|
||||
|
||||
# The following should be good in many cases
|
||||
|
||||
PREFIX=`cd ../../.. ; pwd`
|
||||
BIN_DIR=$PREFIX/bin
|
||||
PSEUDO_DIR=$PREFIX/HP/examples/pseudo
|
||||
# Beware: everything in $TMP_DIR will be destroyed !
|
||||
TMP_DIR=$PREFIX/HP/examples/tmp
|
||||
|
||||
# To run the ESPRESSO programs on a parallel machine, you may have to
|
||||
# add the appropriate commands (poe, mpirun, mpprun...) and/or options
|
||||
# (specifying number of processors, pools...) before and after the
|
||||
# executable's name. That depends on how your machine is configured.
|
||||
# For example on an IBM SP4:
|
||||
#
|
||||
# poe pw.x -procs 4 < file.in > file.out
|
||||
# ^^^ PARA_PREFIX ^^^^^^^^ PARA_POSTFIX
|
||||
#
|
||||
# To run on a single processor, you can usually leave them empty.
|
||||
# BEWARE: most tests and examples are devised to be run serially or on
|
||||
# a small number of processors; do not use tests and examples to benchmark
|
||||
# parallelism, do not run on too many processors
|
||||
|
||||
#PARA_PREFIX="mpirun -np 8"
|
||||
PARA_PREFIX=" "
|
||||
PARA_POSTFIX=" "
|
||||
#
|
||||
# available flags for hp.x:
|
||||
# -nk n number of pools (or -npool, -npools)
|
||||
# -nt n number of task groups (or -ntg, -ntask_groups)
|
||||
#
|
||||
|
||||
# function to test the exit status of a job
|
||||
check_failure () {
|
||||
# usage: check_failure $?
|
||||
if test $1 != 0
|
||||
then
|
||||
$ECHO "Error condition encountered during test: exit status = $1"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
}
|
||||
|
||||
|
|
@ -0,0 +1,100 @@
|
|||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
Hubbard U parameters:
|
||||
|
||||
site n. type label spin new_type new_label Hubbard U (eV)
|
||||
1 1 Co 1 1 Co 8.1653
|
||||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
|
||||
chi0 matrix :
|
||||
-0.480672 0.000740 0.000740 0.071274 0.000740 0.071274 0.071274 0.000055
|
||||
|
||||
0.000740 -0.480672 0.071274 0.000740 0.071274 0.000740 0.000055 0.071274
|
||||
|
||||
0.000740 0.071274 -0.480672 0.000740 0.071274 0.000055 0.000740 0.071274
|
||||
|
||||
0.071274 0.000740 0.000740 -0.480672 0.000055 0.071274 0.071274 0.000740
|
||||
|
||||
0.000740 0.071274 0.071274 0.000055 -0.480672 0.000740 0.000740 0.071274
|
||||
|
||||
0.071274 0.000740 0.000055 0.071274 0.000740 -0.480672 0.071274 0.000740
|
||||
|
||||
0.071274 0.000055 0.000740 0.071274 0.000740 0.071274 -0.480672 0.000740
|
||||
|
||||
0.000055 0.071274 0.071274 0.000740 0.071274 0.000740 0.000740 -0.480672
|
||||
|
||||
|
||||
chi matrix :
|
||||
-0.096170 0.000063 0.000063 0.004112 0.000063 0.004112 0.004112 -0.000002
|
||||
|
||||
0.000063 -0.096170 0.004112 0.000063 0.004112 0.000063 -0.000002 0.004112
|
||||
|
||||
0.000063 0.004112 -0.096170 0.000063 0.004112 -0.000002 0.000063 0.004112
|
||||
|
||||
0.004112 0.000063 0.000063 -0.096170 -0.000002 0.004112 0.004112 0.000063
|
||||
|
||||
0.000063 0.004112 0.004112 -0.000002 -0.096170 0.000063 0.000063 0.004112
|
||||
|
||||
0.004112 0.000063 -0.000002 0.004112 0.000063 -0.096170 0.004112 0.000063
|
||||
|
||||
0.004112 -0.000002 0.000063 0.004112 0.000063 0.004112 -0.096170 0.000063
|
||||
|
||||
-0.000002 0.004112 0.004112 0.000063 0.004112 0.000063 0.000063 -0.096170
|
||||
|
||||
|
||||
chi0^{-1} matrix :
|
||||
-2.295755 -0.008554 -0.008554 -0.483979 -0.008554 -0.483979 -0.483979 -0.006303
|
||||
|
||||
-0.008554 -2.295755 -0.483979 -0.008554 -0.483979 -0.008554 -0.006303 -0.483979
|
||||
|
||||
-0.008554 -0.483979 -2.295755 -0.008554 -0.483979 -0.006303 -0.008554 -0.483979
|
||||
|
||||
-0.483979 -0.008554 -0.008554 -2.295755 -0.006303 -0.483979 -0.483979 -0.008554
|
||||
|
||||
-0.008554 -0.483979 -0.483979 -0.006303 -2.295755 -0.008554 -0.008554 -0.483979
|
||||
|
||||
-0.483979 -0.008554 -0.006303 -0.483979 -0.008554 -2.295755 -0.483979 -0.008554
|
||||
|
||||
-0.483979 -0.006303 -0.008554 -0.483979 -0.008554 -0.483979 -2.295755 -0.008554
|
||||
|
||||
-0.006303 -0.483979 -0.483979 -0.008554 -0.483979 -0.008554 -0.008554 -2.295755
|
||||
|
||||
|
||||
chi^{-1} matrix :
|
||||
-10.461016 -0.008208 -0.008208 -0.489161 -0.008208 -0.489161 -0.489161 -0.001815
|
||||
|
||||
-0.008208 -10.461016 -0.489161 -0.008208 -0.489161 -0.008208 -0.001815 -0.489161
|
||||
|
||||
-0.008208 -0.489161 -10.461016 -0.008208 -0.489161 -0.001815 -0.008208 -0.489161
|
||||
|
||||
-0.489161 -0.008208 -0.008208 -10.461016 -0.001815 -0.489161 -0.489161 -0.008208
|
||||
|
||||
-0.008208 -0.489161 -0.489161 -0.001815 -10.461016 -0.008208 -0.008208 -0.489161
|
||||
|
||||
-0.489161 -0.008208 -0.001815 -0.489161 -0.008208 -10.461016 -0.489161 -0.008208
|
||||
|
||||
-0.489161 -0.001815 -0.008208 -0.489161 -0.008208 -0.489161 -10.461016 -0.008208
|
||||
|
||||
-0.001815 -0.489161 -0.489161 -0.008208 -0.489161 -0.008208 -0.008208 -10.461016
|
||||
|
||||
|
||||
Hubbard matrix :
|
||||
8.165261 -0.000345 -0.000345 0.005181 -0.000345 0.005181 0.005181 -0.004489
|
||||
|
||||
-0.000345 8.165261 0.005181 -0.000345 0.005181 -0.000345 -0.004489 0.005181
|
||||
|
||||
-0.000345 0.005181 8.165261 -0.000345 0.005181 -0.004489 -0.000345 0.005181
|
||||
|
||||
0.005181 -0.000345 -0.000345 8.165261 -0.004489 0.005181 0.005181 -0.000345
|
||||
|
||||
-0.000345 0.005181 0.005181 -0.004489 8.165261 -0.000345 -0.000345 0.005181
|
||||
|
||||
0.005181 -0.000345 -0.004489 0.005181 -0.000345 8.165261 0.005181 -0.000345
|
||||
|
||||
0.005181 -0.004489 -0.000345 0.005181 -0.000345 0.005181 8.165261 -0.000345
|
||||
|
||||
-0.004489 0.005181 0.005181 -0.000345 0.005181 -0.000345 -0.000345 8.165261
|
||||
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
&inputhp
|
||||
prefix = 'LiCoO2',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
/
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,36 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='LiCoO2'
|
||||
pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/'
|
||||
outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 5,
|
||||
celldm(1) = 9.3705,
|
||||
celldm(4) = 0.83874,
|
||||
nat = 4,
|
||||
ntyp = 3,
|
||||
ecutwfc = 50.0
|
||||
ecutrho = 400.0
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Co 59.0 co_pbesol_v1.2.uspp.F.UPF
|
||||
O 16.0 O.pbesol-n-kjpaw_psl.0.1.UPF
|
||||
Li 7.0 li_pbesol_v1.4.uspp.F.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
Co 0.0000000000 0.0000000000 0.0000000000
|
||||
O 0.2604885000 0.2604885000 0.2604885000
|
||||
O 0.7395115000 0.7395115000 0.7395115000
|
||||
Li 0.5000000000 0.5000000000 0.5000000000
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,132 @@
|
|||
#!/bin/sh
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# check whether ECHO has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw.x and hp.x to calculate"
|
||||
$ECHO "the Hubbard U parameters for Co in LiCoO2."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x hp.x"
|
||||
PSEUDO_LIST="co_pbesol_v1.2.uspp.F.UPF O.pbesol-n-kjpaw_psl.0.1.UPF li_pbesol_v1.4.uspp.F.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
$ECHO
|
||||
$ECHO " Pseudopotentials were selected from the SSSP library:"
|
||||
$ECHO " https://www.materialscloud.org/discover/sssp/table/precision\c"
|
||||
$ECHO
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
HP_COMMAND="$PARA_PREFIX $BIN_DIR/hp.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running hp.x as: $HP_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
PREFIX='LiCoO2'
|
||||
|
||||
# self-consistent calculation
|
||||
cat > $PREFIX.scf.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='$PREFIX'
|
||||
pseudo_dir = '$PSEUDO_DIR/'
|
||||
outdir='$TMP_DIR/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 5,
|
||||
celldm(1) = 9.3705,
|
||||
celldm(4) = 0.83874,
|
||||
nat = 4,
|
||||
ntyp = 3,
|
||||
ecutwfc = 50.0
|
||||
ecutrho = 400.0
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Co 59.0 co_pbesol_v1.2.uspp.F.UPF
|
||||
O 16.0 O.pbesol-n-kjpaw_psl.0.1.UPF
|
||||
Li 7.0 li_pbesol_v1.4.uspp.F.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
Co 0.0000000000 0.0000000000 0.0000000000
|
||||
O 0.2604885000 0.2604885000 0.2604885000
|
||||
O 0.7395115000 0.7395115000 0.7395115000
|
||||
Li 0.5000000000 0.5000000000 0.5000000000
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
EOF
|
||||
$ECHO " Running the SCF calculation for $PREFIX..."
|
||||
$PW_COMMAND < $PREFIX.scf.in |tee $PREFIX.scf.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# Perform the linear-response calculation
|
||||
cat > $PREFIX.hp.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.in |tee $PREFIX.hp.out
|
||||
$ECHO " done"
|
||||
|
|
@ -0,0 +1,50 @@
|
|||
In order to compute U for magnetic insulators one needs to follow
|
||||
special procedure. Since we do not know a priori the magnetization
|
||||
of the system, we perform a calculation with a finite
|
||||
starting_magnetization (in the range from -1 to +1) which requires
|
||||
to treat the system of interest as a metal (i.e. to use a smearing).
|
||||
However, using the smearing can create problems in the linear-response
|
||||
calculation of U, because in DFPT for metals at q=0 there is a metallic
|
||||
correction which is proportional to the inverse of the DOS at the Fermi
|
||||
level [see Eq.(79) in Rev. Mod. Phys. 73, 515 (2001)]. Therefore, if we
|
||||
treat the system as a fake metal, then the DOS at the Fermi level might
|
||||
be extremely small, which would lead to extremely large shift of the
|
||||
Fermi energy and as a consequence to the numerical divergence of the
|
||||
DFPT calculation. The solution to this problem is the following:
|
||||
|
||||
1. Perform a SCF calculation by treating the system as a fake magnetic
|
||||
metal. Namely, specify occupations = 'smearing' and set up some very
|
||||
small broadening parameter, and set up nspin=2 and starting_magnetization.
|
||||
Moreover, use the convergence threshold conv_thr not too small, because
|
||||
otherwise there might be problems to converge the SCF calculation in
|
||||
the next step.
|
||||
|
||||
2. Perform a SCF calculation by treating the system as a magnetic insulator
|
||||
using the total magnetization obtained in the previous step. Extract from
|
||||
the previous calculation the total magnetization and the number of bands
|
||||
(Kohn-Sham states) and use them in this SCF calculation by using the
|
||||
keywords tot_magnetization and nbnd, respectively. Some details:
|
||||
- set up the occupations to be fixed (this is the default in QE), namely
|
||||
occupations = 'fixed';
|
||||
- use nspin=2 and tot_magnetization, where the total magnetization must
|
||||
be extracted from the previous step. The setup of tot_magnetization
|
||||
is needed in order to let the code specify correctly the occupations
|
||||
for spin up and spin down electrons (without specifying
|
||||
tot_magnetization the code will set the number of spin up and spin down
|
||||
electrons to be equal, which is wrong for ferromagnetic insulators);
|
||||
- set up the number of bands (nbnd) equal to the number of bands in the
|
||||
previous run [without specifying nbnd in this calculation, the code will
|
||||
set it to be equal to half the number of electrons, while in the
|
||||
previous (metallic) calculation the number of bands was determined as
|
||||
half of the number of electrons plus 20% - this mismatch would lead
|
||||
to numerical problems];
|
||||
- in order to save CPU time in the current SCF calculation it is
|
||||
recommended to start from the wavefunctions and the potential obtained
|
||||
in the previous step. To do so specify in the input startingpot='file'
|
||||
and startingwfc='file'. If you ignore this and try to start the SCF
|
||||
calculation from scratch, it may happen that the code will not converge
|
||||
at all (because it would be hard for it to find the ground state and
|
||||
the correct magnetization starting just from the condition of the
|
||||
constrained magnetization).
|
||||
|
||||
3. Perform the linear-response calculation of U using the HP code.
|
||||
|
|
@ -0,0 +1,261 @@
|
|||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
Hubbard U parameters:
|
||||
|
||||
site n. type label spin new_type new_label Hubbard U (eV)
|
||||
1 1 Ni1 1 1 Ni1 8.1274
|
||||
2 2 Ni2 -1 1 Ni1 8.1274
|
||||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
|
||||
chi0 matrix :
|
||||
-0.400612 0.001789 0.000826 0.053959 0.000826 0.001789 0.026924 0.001789
|
||||
0.000826 0.001789 0.026924 0.001789 0.026924 0.053959 0.055037 0.001789
|
||||
|
||||
0.001789 -0.400612 0.053959 0.000826 0.001789 0.000826 0.001789 0.026924
|
||||
0.001789 0.000826 0.001789 0.026924 0.053959 0.026924 0.001789 0.055037
|
||||
|
||||
0.000826 0.053959 -0.400612 0.001789 0.026924 0.001789 0.000826 0.001789
|
||||
0.026924 0.001789 0.000826 0.001789 0.055037 0.001789 0.026924 0.053959
|
||||
|
||||
0.053959 0.000826 0.001789 -0.400612 0.001789 0.026924 0.001789 0.000826
|
||||
0.001789 0.026924 0.001789 0.000826 0.001789 0.055037 0.053959 0.026924
|
||||
|
||||
0.000826 0.001789 0.026924 0.001789 -0.400612 0.001789 0.000826 0.053959
|
||||
0.026924 0.053959 0.055037 0.001789 0.000826 0.001789 0.026924 0.001789
|
||||
|
||||
0.001789 0.000826 0.001789 0.026924 0.001789 -0.400612 0.053959 0.000826
|
||||
0.053959 0.026924 0.001789 0.055037 0.001789 0.000826 0.001789 0.026924
|
||||
|
||||
0.026924 0.001789 0.000826 0.001789 0.000826 0.053959 -0.400612 0.001789
|
||||
0.055037 0.001789 0.026924 0.053959 0.026924 0.001789 0.000826 0.001789
|
||||
|
||||
0.001789 0.026924 0.001789 0.000826 0.053959 0.000826 0.001789 -0.400612
|
||||
0.001789 0.055037 0.053959 0.026924 0.001789 0.026924 0.001789 0.000826
|
||||
|
||||
0.000826 0.001789 0.026924 0.001789 0.026924 0.053959 0.055037 0.001789
|
||||
-0.400612 0.001789 0.000826 0.053959 0.000826 0.001789 0.026924 0.001789
|
||||
|
||||
0.001789 0.000826 0.001789 0.026924 0.053959 0.026924 0.001789 0.055037
|
||||
0.001789 -0.400612 0.053959 0.000826 0.001789 0.000826 0.001789 0.026924
|
||||
|
||||
0.026924 0.001789 0.000826 0.001789 0.055037 0.001789 0.026924 0.053959
|
||||
0.000826 0.053959 -0.400612 0.001789 0.026924 0.001789 0.000826 0.001789
|
||||
|
||||
0.001789 0.026924 0.001789 0.000826 0.001789 0.055037 0.053959 0.026924
|
||||
0.053959 0.000826 0.001789 -0.400612 0.001789 0.026924 0.001789 0.000826
|
||||
|
||||
0.026924 0.053959 0.055037 0.001789 0.000826 0.001789 0.026924 0.001789
|
||||
0.000826 0.001789 0.026924 0.001789 -0.400612 0.001789 0.000826 0.053959
|
||||
|
||||
0.053959 0.026924 0.001789 0.055037 0.001789 0.000826 0.001789 0.026924
|
||||
0.001789 0.000826 0.001789 0.026924 0.001789 -0.400612 0.053959 0.000826
|
||||
|
||||
0.055037 0.001789 0.026924 0.053959 0.026924 0.001789 0.000826 0.001789
|
||||
0.026924 0.001789 0.000826 0.001789 0.000826 0.053959 -0.400612 0.001789
|
||||
|
||||
0.001789 0.055037 0.053959 0.026924 0.001789 0.026924 0.001789 0.000826
|
||||
0.001789 0.026924 0.001789 0.000826 0.053959 0.000826 0.001789 -0.400612
|
||||
|
||||
|
||||
chi matrix :
|
||||
-0.092305 0.000994 0.000049 0.001066 0.000049 0.000994 0.003564 0.000994
|
||||
0.000049 0.000994 0.003564 0.000994 0.003564 0.001066 0.004028 0.000994
|
||||
|
||||
0.000994 -0.092305 0.001066 0.000049 0.000994 0.000049 0.000994 0.003564
|
||||
0.000994 0.000049 0.000994 0.003564 0.001066 0.003564 0.000994 0.004028
|
||||
|
||||
0.000049 0.001066 -0.092305 0.000994 0.003564 0.000994 0.000049 0.000994
|
||||
0.003564 0.000994 0.000049 0.000994 0.004028 0.000994 0.003564 0.001066
|
||||
|
||||
0.001066 0.000049 0.000994 -0.092305 0.000994 0.003564 0.000994 0.000049
|
||||
0.000994 0.003564 0.000994 0.000049 0.000994 0.004028 0.001066 0.003564
|
||||
|
||||
0.000049 0.000994 0.003564 0.000994 -0.092305 0.000994 0.000049 0.001066
|
||||
0.003564 0.001066 0.004028 0.000994 0.000049 0.000994 0.003564 0.000994
|
||||
|
||||
0.000994 0.000049 0.000994 0.003564 0.000994 -0.092305 0.001066 0.000049
|
||||
0.001066 0.003564 0.000994 0.004028 0.000994 0.000049 0.000994 0.003564
|
||||
|
||||
0.003564 0.000994 0.000049 0.000994 0.000049 0.001066 -0.092305 0.000994
|
||||
0.004028 0.000994 0.003564 0.001066 0.003564 0.000994 0.000049 0.000994
|
||||
|
||||
0.000994 0.003564 0.000994 0.000049 0.001066 0.000049 0.000994 -0.092305
|
||||
0.000994 0.004028 0.001066 0.003564 0.000994 0.003564 0.000994 0.000049
|
||||
|
||||
0.000049 0.000994 0.003564 0.000994 0.003564 0.001066 0.004028 0.000994
|
||||
-0.092305 0.000994 0.000049 0.001066 0.000049 0.000994 0.003564 0.000994
|
||||
|
||||
0.000994 0.000049 0.000994 0.003564 0.001066 0.003564 0.000994 0.004028
|
||||
0.000994 -0.092305 0.001066 0.000049 0.000994 0.000049 0.000994 0.003564
|
||||
|
||||
0.003564 0.000994 0.000049 0.000994 0.004028 0.000994 0.003564 0.001066
|
||||
0.000049 0.001066 -0.092305 0.000994 0.003564 0.000994 0.000049 0.000994
|
||||
|
||||
0.000994 0.003564 0.000994 0.000049 0.000994 0.004028 0.001066 0.003564
|
||||
0.001066 0.000049 0.000994 -0.092305 0.000994 0.003564 0.000994 0.000049
|
||||
|
||||
0.003564 0.001066 0.004028 0.000994 0.000049 0.000994 0.003564 0.000994
|
||||
0.000049 0.000994 0.003564 0.000994 -0.092305 0.000994 0.000049 0.001066
|
||||
|
||||
0.001066 0.003564 0.000994 0.004028 0.000994 0.000049 0.000994 0.003564
|
||||
0.000994 0.000049 0.000994 0.003564 0.000994 -0.092305 0.001066 0.000049
|
||||
|
||||
0.004028 0.000994 0.003564 0.001066 0.003564 0.000994 0.000049 0.000994
|
||||
0.003564 0.000994 0.000049 0.000994 0.000049 0.001066 -0.092305 0.000994
|
||||
|
||||
0.000994 0.004028 0.001066 0.003564 0.000994 0.003564 0.000994 0.000049
|
||||
0.000994 0.003564 0.000994 0.000049 0.001066 0.000049 0.000994 -0.092305
|
||||
|
||||
|
||||
chi0^{-1} matrix :
|
||||
-2.798336 -0.169443 -0.164076 -0.575492 -0.164076 -0.169443 -0.307641 -0.169443
|
||||
-0.164076 -0.169443 -0.307641 -0.169443 -0.307641 -0.575492 -0.578993 -0.169443
|
||||
|
||||
-0.169443 -2.798336 -0.575492 -0.164076 -0.169443 -0.164076 -0.169443 -0.307641
|
||||
-0.169443 -0.164076 -0.169443 -0.307641 -0.575492 -0.307641 -0.169443 -0.578993
|
||||
|
||||
-0.164076 -0.575492 -2.798336 -0.169443 -0.307641 -0.169443 -0.164076 -0.169443
|
||||
-0.307641 -0.169443 -0.164076 -0.169443 -0.578993 -0.169443 -0.307641 -0.575492
|
||||
|
||||
-0.575492 -0.164076 -0.169443 -2.798336 -0.169443 -0.307641 -0.169443 -0.164076
|
||||
-0.169443 -0.307641 -0.169443 -0.164076 -0.169443 -0.578993 -0.575492 -0.307641
|
||||
|
||||
-0.164076 -0.169443 -0.307641 -0.169443 -2.798336 -0.169443 -0.164076 -0.575492
|
||||
-0.307641 -0.575492 -0.578993 -0.169443 -0.164076 -0.169443 -0.307641 -0.169443
|
||||
|
||||
-0.169443 -0.164076 -0.169443 -0.307641 -0.169443 -2.798336 -0.575492 -0.164076
|
||||
-0.575492 -0.307641 -0.169443 -0.578993 -0.169443 -0.164076 -0.169443 -0.307641
|
||||
|
||||
-0.307641 -0.169443 -0.164076 -0.169443 -0.164076 -0.575492 -2.798336 -0.169443
|
||||
-0.578993 -0.169443 -0.307641 -0.575492 -0.307641 -0.169443 -0.164076 -0.169443
|
||||
|
||||
-0.169443 -0.307641 -0.169443 -0.164076 -0.575492 -0.164076 -0.169443 -2.798336
|
||||
-0.169443 -0.578993 -0.575492 -0.307641 -0.169443 -0.307641 -0.169443 -0.164076
|
||||
|
||||
-0.164076 -0.169443 -0.307641 -0.169443 -0.307641 -0.575492 -0.578993 -0.169443
|
||||
-2.798336 -0.169443 -0.164076 -0.575492 -0.164076 -0.169443 -0.307641 -0.169443
|
||||
|
||||
-0.169443 -0.164076 -0.169443 -0.307641 -0.575492 -0.307641 -0.169443 -0.578993
|
||||
-0.169443 -2.798336 -0.575492 -0.164076 -0.169443 -0.164076 -0.169443 -0.307641
|
||||
|
||||
-0.307641 -0.169443 -0.164076 -0.169443 -0.578993 -0.169443 -0.307641 -0.575492
|
||||
-0.164076 -0.575492 -2.798336 -0.169443 -0.307641 -0.169443 -0.164076 -0.169443
|
||||
|
||||
-0.169443 -0.307641 -0.169443 -0.164076 -0.169443 -0.578993 -0.575492 -0.307641
|
||||
-0.575492 -0.164076 -0.169443 -2.798336 -0.169443 -0.307641 -0.169443 -0.164076
|
||||
|
||||
-0.307641 -0.575492 -0.578993 -0.169443 -0.164076 -0.169443 -0.307641 -0.169443
|
||||
-0.164076 -0.169443 -0.307641 -0.169443 -2.798336 -0.169443 -0.164076 -0.575492
|
||||
|
||||
-0.575492 -0.307641 -0.169443 -0.578993 -0.169443 -0.164076 -0.169443 -0.307641
|
||||
-0.169443 -0.164076 -0.169443 -0.307641 -0.169443 -2.798336 -0.575492 -0.164076
|
||||
|
||||
-0.578993 -0.169443 -0.307641 -0.575492 -0.307641 -0.169443 -0.164076 -0.169443
|
||||
-0.307641 -0.169443 -0.164076 -0.169443 -0.164076 -0.575492 -2.798336 -0.169443
|
||||
|
||||
-0.169443 -0.578993 -0.575492 -0.307641 -0.169443 -0.307641 -0.169443 -0.164076
|
||||
-0.169443 -0.307641 -0.169443 -0.164076 -0.575492 -0.164076 -0.169443 -2.798336
|
||||
|
||||
|
||||
chi^{-1} matrix :
|
||||
-10.925783 -0.168565 -0.066524 -0.177080 -0.066524 -0.168565 -0.476864 -0.168565
|
||||
-0.066524 -0.168565 -0.476864 -0.168565 -0.476864 -0.177080 -0.500175 -0.168565
|
||||
|
||||
-0.168565 -10.925783 -0.177080 -0.066524 -0.168565 -0.066524 -0.168565 -0.476864
|
||||
-0.168565 -0.066524 -0.168565 -0.476864 -0.177080 -0.476864 -0.168565 -0.500175
|
||||
|
||||
-0.066524 -0.177080 -10.925783 -0.168565 -0.476864 -0.168565 -0.066524 -0.168565
|
||||
-0.476864 -0.168565 -0.066524 -0.168565 -0.500175 -0.168565 -0.476864 -0.177080
|
||||
|
||||
-0.177080 -0.066524 -0.168565 -10.925783 -0.168565 -0.476864 -0.168565 -0.066524
|
||||
-0.168565 -0.476864 -0.168565 -0.066524 -0.168565 -0.500175 -0.177080 -0.476864
|
||||
|
||||
-0.066524 -0.168565 -0.476864 -0.168565 -10.925783 -0.168565 -0.066524 -0.177080
|
||||
-0.476864 -0.177080 -0.500175 -0.168565 -0.066524 -0.168565 -0.476864 -0.168565
|
||||
|
||||
-0.168565 -0.066524 -0.168565 -0.476864 -0.168565 -10.925783 -0.177080 -0.066524
|
||||
-0.177080 -0.476864 -0.168565 -0.500175 -0.168565 -0.066524 -0.168565 -0.476864
|
||||
|
||||
-0.476864 -0.168565 -0.066524 -0.168565 -0.066524 -0.177080 -10.925783 -0.168565
|
||||
-0.500175 -0.168565 -0.476864 -0.177080 -0.476864 -0.168565 -0.066524 -0.168565
|
||||
|
||||
-0.168565 -0.476864 -0.168565 -0.066524 -0.177080 -0.066524 -0.168565 -10.925783
|
||||
-0.168565 -0.500175 -0.177080 -0.476864 -0.168565 -0.476864 -0.168565 -0.066524
|
||||
|
||||
-0.066524 -0.168565 -0.476864 -0.168565 -0.476864 -0.177080 -0.500175 -0.168565
|
||||
-10.925783 -0.168565 -0.066524 -0.177080 -0.066524 -0.168565 -0.476864 -0.168565
|
||||
|
||||
-0.168565 -0.066524 -0.168565 -0.476864 -0.177080 -0.476864 -0.168565 -0.500175
|
||||
-0.168565 -10.925783 -0.177080 -0.066524 -0.168565 -0.066524 -0.168565 -0.476864
|
||||
|
||||
-0.476864 -0.168565 -0.066524 -0.168565 -0.500175 -0.168565 -0.476864 -0.177080
|
||||
-0.066524 -0.177080 -10.925783 -0.168565 -0.476864 -0.168565 -0.066524 -0.168565
|
||||
|
||||
-0.168565 -0.476864 -0.168565 -0.066524 -0.168565 -0.500175 -0.177080 -0.476864
|
||||
-0.177080 -0.066524 -0.168565 -10.925783 -0.168565 -0.476864 -0.168565 -0.066524
|
||||
|
||||
-0.476864 -0.177080 -0.500175 -0.168565 -0.066524 -0.168565 -0.476864 -0.168565
|
||||
-0.066524 -0.168565 -0.476864 -0.168565 -10.925783 -0.168565 -0.066524 -0.177080
|
||||
|
||||
-0.177080 -0.476864 -0.168565 -0.500175 -0.168565 -0.066524 -0.168565 -0.476864
|
||||
-0.168565 -0.066524 -0.168565 -0.476864 -0.168565 -10.925783 -0.177080 -0.066524
|
||||
|
||||
-0.500175 -0.168565 -0.476864 -0.177080 -0.476864 -0.168565 -0.066524 -0.168565
|
||||
-0.476864 -0.168565 -0.066524 -0.168565 -0.066524 -0.177080 -10.925783 -0.168565
|
||||
|
||||
-0.168565 -0.500175 -0.177080 -0.476864 -0.168565 -0.476864 -0.168565 -0.066524
|
||||
-0.168565 -0.476864 -0.168565 -0.066524 -0.177080 -0.066524 -0.168565 -10.925783
|
||||
|
||||
|
||||
Hubbard matrix :
|
||||
8.127446 -0.000878 -0.097551 -0.398413 -0.097551 -0.000878 0.169223 -0.000878
|
||||
-0.097551 -0.000878 0.169223 -0.000878 0.169223 -0.398413 -0.078818 -0.000878
|
||||
|
||||
-0.000878 8.127446 -0.398413 -0.097551 -0.000878 -0.097551 -0.000878 0.169223
|
||||
-0.000878 -0.097551 -0.000878 0.169223 -0.398413 0.169223 -0.000878 -0.078818
|
||||
|
||||
-0.097551 -0.398413 8.127446 -0.000878 0.169223 -0.000878 -0.097551 -0.000878
|
||||
0.169223 -0.000878 -0.097551 -0.000878 -0.078818 -0.000878 0.169223 -0.398413
|
||||
|
||||
-0.398413 -0.097551 -0.000878 8.127446 -0.000878 0.169223 -0.000878 -0.097551
|
||||
-0.000878 0.169223 -0.000878 -0.097551 -0.000878 -0.078818 -0.398413 0.169223
|
||||
|
||||
-0.097551 -0.000878 0.169223 -0.000878 8.127446 -0.000878 -0.097551 -0.398413
|
||||
0.169223 -0.398413 -0.078818 -0.000878 -0.097551 -0.000878 0.169223 -0.000878
|
||||
|
||||
-0.000878 -0.097551 -0.000878 0.169223 -0.000878 8.127446 -0.398413 -0.097551
|
||||
-0.398413 0.169223 -0.000878 -0.078818 -0.000878 -0.097551 -0.000878 0.169223
|
||||
|
||||
0.169223 -0.000878 -0.097551 -0.000878 -0.097551 -0.398413 8.127446 -0.000878
|
||||
-0.078818 -0.000878 0.169223 -0.398413 0.169223 -0.000878 -0.097551 -0.000878
|
||||
|
||||
-0.000878 0.169223 -0.000878 -0.097551 -0.398413 -0.097551 -0.000878 8.127446
|
||||
-0.000878 -0.078818 -0.398413 0.169223 -0.000878 0.169223 -0.000878 -0.097551
|
||||
|
||||
-0.097551 -0.000878 0.169223 -0.000878 0.169223 -0.398413 -0.078818 -0.000878
|
||||
8.127446 -0.000878 -0.097551 -0.398413 -0.097551 -0.000878 0.169223 -0.000878
|
||||
|
||||
-0.000878 -0.097551 -0.000878 0.169223 -0.398413 0.169223 -0.000878 -0.078818
|
||||
-0.000878 8.127446 -0.398413 -0.097551 -0.000878 -0.097551 -0.000878 0.169223
|
||||
|
||||
0.169223 -0.000878 -0.097551 -0.000878 -0.078818 -0.000878 0.169223 -0.398413
|
||||
-0.097551 -0.398413 8.127446 -0.000878 0.169223 -0.000878 -0.097551 -0.000878
|
||||
|
||||
-0.000878 0.169223 -0.000878 -0.097551 -0.000878 -0.078818 -0.398413 0.169223
|
||||
-0.398413 -0.097551 -0.000878 8.127446 -0.000878 0.169223 -0.000878 -0.097551
|
||||
|
||||
0.169223 -0.398413 -0.078818 -0.000878 -0.097551 -0.000878 0.169223 -0.000878
|
||||
-0.097551 -0.000878 0.169223 -0.000878 8.127446 -0.000878 -0.097551 -0.398413
|
||||
|
||||
-0.398413 0.169223 -0.000878 -0.078818 -0.000878 -0.097551 -0.000878 0.169223
|
||||
-0.000878 -0.097551 -0.000878 0.169223 -0.000878 8.127446 -0.398413 -0.097551
|
||||
|
||||
-0.078818 -0.000878 0.169223 -0.398413 0.169223 -0.000878 -0.097551 -0.000878
|
||||
0.169223 -0.000878 -0.097551 -0.000878 -0.097551 -0.398413 8.127446 -0.000878
|
||||
|
||||
-0.000878 -0.078818 -0.398413 0.169223 -0.000878 0.169223 -0.000878 -0.097551
|
||||
-0.000878 0.169223 -0.000878 -0.097551 -0.398413 -0.097551 -0.000878 8.127446
|
||||
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
&inputhp
|
||||
prefix = 'NiO',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
/
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,46 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='NiO'
|
||||
pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/'
|
||||
outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 0,
|
||||
celldm(1) = 7.88,
|
||||
nat = 4,
|
||||
ntyp = 3,
|
||||
ecutwfc = 50.0,
|
||||
ecutrho = 400.0,
|
||||
occupations = 'smearing',
|
||||
smearing = 'gauss',
|
||||
degauss = 0.001,
|
||||
nspin = 2,
|
||||
starting_magnetization(1) = 0.5,
|
||||
starting_magnetization(2) = -0.5,
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
Hubbard_U(2) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-10
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ni1 58.693 ni_pbesol_v1.4.uspp.F.UPF
|
||||
Ni2 58.693 ni_pbesol_v1.4.uspp.F.UPF
|
||||
O 16.000 O.pbesol-n-kjpaw_psl.0.1.UPF
|
||||
ATOMIC_POSITIONS {alat}
|
||||
Ni1 0.0000000 0.0000000 0.0000000
|
||||
Ni2 0.5000000 0.5000000 0.0000000
|
||||
O 0.5000000 0.0000000 0.0000000
|
||||
O 1.0000000 0.5000000 0.0000000
|
||||
CELL_PARAMETERS
|
||||
1.00000000 0.50000000 0.50000000
|
||||
0.50000000 1.00000000 0.50000000
|
||||
0.50000000 0.50000000 1.00000000
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,46 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='NiO'
|
||||
pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/'
|
||||
outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 0,
|
||||
celldm(1) = 7.88,
|
||||
nat = 4,
|
||||
ntyp = 3,
|
||||
ecutwfc = 50.0,
|
||||
ecutrho = 400.0,
|
||||
nbnd = 29
|
||||
occupations = 'fixed'
|
||||
nspin = 2,
|
||||
tot_magnetization = -0.00
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
Hubbard_U(2) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.7
|
||||
startingpot = 'file'
|
||||
startingwfc = 'file'
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ni1 58.693 ni_pbesol_v1.4.uspp.F.UPF
|
||||
Ni2 58.693 ni_pbesol_v1.4.uspp.F.UPF
|
||||
O 16.000 O.pbesol-n-kjpaw_psl.0.1.UPF
|
||||
ATOMIC_POSITIONS {alat}
|
||||
Ni1 0.0000000 0.0000000 0.0000000
|
||||
Ni2 0.5000000 0.5000000 0.0000000
|
||||
O 0.5000000 0.0000000 0.0000000
|
||||
O 1.0000000 0.5000000 0.0000000
|
||||
CELL_PARAMETERS
|
||||
1.00000000 0.50000000 0.50000000
|
||||
0.50000000 1.00000000 0.50000000
|
||||
0.50000000 0.50000000 1.00000000
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,200 @@
|
|||
#!/bin/sh
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# check whether ECHO has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw.x and hp.x to calculate"
|
||||
$ECHO "the Hubbard U parameter for Ni in NiO."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x hp.x"
|
||||
PSEUDO_LIST="ni_pbesol_v1.4.uspp.F.UPF O.pbesol-n-kjpaw_psl.0.1.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
$ECHO
|
||||
$ECHO " Pseudopotentials were selected from the SSSP library:"
|
||||
$ECHO " https://www.materialscloud.org/discover/sssp/table/precision\c"
|
||||
$ECHO
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
HP_COMMAND="$PARA_PREFIX $BIN_DIR/hp.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running hp.x as: $HP_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
PREFIX='NiO'
|
||||
|
||||
# First self-consistent calculation
|
||||
cat > $PREFIX.scf1.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='$PREFIX'
|
||||
pseudo_dir = '$PSEUDO_DIR/'
|
||||
outdir='$TMP_DIR/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 0,
|
||||
celldm(1) = 7.88,
|
||||
nat = 4,
|
||||
ntyp = 3,
|
||||
ecutwfc = 50.0,
|
||||
ecutrho = 400.0,
|
||||
occupations = 'smearing',
|
||||
smearing = 'gauss',
|
||||
degauss = 0.001,
|
||||
nspin = 2,
|
||||
starting_magnetization(1) = 0.5,
|
||||
starting_magnetization(2) = -0.5,
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
Hubbard_U(2) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-10
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ni1 58.693 ni_pbesol_v1.4.uspp.F.UPF
|
||||
Ni2 58.693 ni_pbesol_v1.4.uspp.F.UPF
|
||||
O 16.000 O.pbesol-n-kjpaw_psl.0.1.UPF
|
||||
ATOMIC_POSITIONS {alat}
|
||||
Ni1 0.0000000 0.0000000 0.0000000
|
||||
Ni2 0.5000000 0.5000000 0.0000000
|
||||
O 0.5000000 0.0000000 0.0000000
|
||||
O 1.0000000 0.5000000 0.0000000
|
||||
CELL_PARAMETERS
|
||||
1.00000000 0.50000000 0.50000000
|
||||
0.50000000 1.00000000 0.50000000
|
||||
0.50000000 0.50000000 1.00000000
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
EOF
|
||||
$ECHO " Running the SCF calculation for $PREFIX..."
|
||||
$PW_COMMAND < $PREFIX.scf1.in |tee $PREFIX.scf1.out
|
||||
$ECHO " done"
|
||||
|
||||
# Extract the number of Kohn-Sham states from the previous run
|
||||
nstates=`grep 'number of Kohn-Sham states' $PREFIX.scf1.out | awk '{print $5}'`
|
||||
|
||||
# Extract the value of the total magnetization from the previous run
|
||||
totmagn=`grep 'total magnetization' $PREFIX.scf1.out | tail -1 | awk '{print $4}'`
|
||||
|
||||
# Second self-consistent calculation
|
||||
cat > $PREFIX.scf2.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='$PREFIX'
|
||||
pseudo_dir = '$PSEUDO_DIR/'
|
||||
outdir='$TMP_DIR/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 0,
|
||||
celldm(1) = 7.88,
|
||||
nat = 4,
|
||||
ntyp = 3,
|
||||
ecutwfc = 50.0,
|
||||
ecutrho = 400.0,
|
||||
nbnd = $nstates
|
||||
occupations = 'fixed'
|
||||
nspin = 2,
|
||||
tot_magnetization = $totmagn
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
Hubbard_U(2) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.7
|
||||
startingpot = 'file'
|
||||
startingwfc = 'file'
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ni1 58.693 ni_pbesol_v1.4.uspp.F.UPF
|
||||
Ni2 58.693 ni_pbesol_v1.4.uspp.F.UPF
|
||||
O 16.000 O.pbesol-n-kjpaw_psl.0.1.UPF
|
||||
ATOMIC_POSITIONS {alat}
|
||||
Ni1 0.0000000 0.0000000 0.0000000
|
||||
Ni2 0.5000000 0.5000000 0.0000000
|
||||
O 0.5000000 0.0000000 0.0000000
|
||||
O 1.0000000 0.5000000 0.0000000
|
||||
CELL_PARAMETERS
|
||||
1.00000000 0.50000000 0.50000000
|
||||
0.50000000 1.00000000 0.50000000
|
||||
0.50000000 0.50000000 1.00000000
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
EOF
|
||||
$ECHO " Running the SCF calculation for $PREFIX..."
|
||||
$PW_COMMAND < $PREFIX.scf2.in |tee $PREFIX.scf2.out
|
||||
$ECHO " done"
|
||||
|
||||
# Perform the linear-response calculation
|
||||
cat > $PREFIX.hp.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.in |tee $PREFIX.hp.out
|
||||
$ECHO " done"
|
||||
|
|
@ -0,0 +1,261 @@
|
|||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
Hubbard U parameters:
|
||||
|
||||
site n. type label spin new_type new_label Hubbard U (eV)
|
||||
1 1 Cr 1 1 Cr 6.1637
|
||||
2 1 Cr 1 1 Cr 6.1637
|
||||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
|
||||
chi0 matrix :
|
||||
-0.530345 0.000581 0.002742 0.007707 0.002742 0.007707 0.004349 0.001066
|
||||
0.002742 0.007707 0.004349 0.001066 0.004349 0.001066 0.000309 0.002581
|
||||
|
||||
0.000581 -0.530345 0.007707 0.002742 0.007707 0.002742 0.001066 0.004349
|
||||
0.007707 0.002742 0.001066 0.004349 0.001066 0.004349 0.002581 0.000309
|
||||
|
||||
0.002742 0.007707 -0.530345 0.000581 0.004349 0.001066 0.002742 0.007707
|
||||
0.004349 0.001066 0.002742 0.007707 0.000309 0.002581 0.004349 0.001066
|
||||
|
||||
0.007707 0.002742 0.000581 -0.530345 0.001066 0.004349 0.007707 0.002742
|
||||
0.001066 0.004349 0.007707 0.002742 0.002581 0.000309 0.001066 0.004349
|
||||
|
||||
0.002742 0.007707 0.004349 0.001066 -0.530345 0.000581 0.002742 0.007707
|
||||
0.004349 0.001066 0.000309 0.002581 0.002742 0.007707 0.004349 0.001066
|
||||
|
||||
0.007707 0.002742 0.001066 0.004349 0.000581 -0.530345 0.007707 0.002742
|
||||
0.001066 0.004349 0.002581 0.000309 0.007707 0.002742 0.001066 0.004349
|
||||
|
||||
0.004349 0.001066 0.002742 0.007707 0.002742 0.007707 -0.530345 0.000581
|
||||
0.000309 0.002581 0.004349 0.001066 0.004349 0.001066 0.002742 0.007707
|
||||
|
||||
0.001066 0.004349 0.007707 0.002742 0.007707 0.002742 0.000581 -0.530345
|
||||
0.002581 0.000309 0.001066 0.004349 0.001066 0.004349 0.007707 0.002742
|
||||
|
||||
0.002742 0.007707 0.004349 0.001066 0.004349 0.001066 0.000309 0.002581
|
||||
-0.530345 0.000581 0.002742 0.007707 0.002742 0.007707 0.004349 0.001066
|
||||
|
||||
0.007707 0.002742 0.001066 0.004349 0.001066 0.004349 0.002581 0.000309
|
||||
0.000581 -0.530345 0.007707 0.002742 0.007707 0.002742 0.001066 0.004349
|
||||
|
||||
0.004349 0.001066 0.002742 0.007707 0.000309 0.002581 0.004349 0.001066
|
||||
0.002742 0.007707 -0.530345 0.000581 0.004349 0.001066 0.002742 0.007707
|
||||
|
||||
0.001066 0.004349 0.007707 0.002742 0.002581 0.000309 0.001066 0.004349
|
||||
0.007707 0.002742 0.000581 -0.530345 0.001066 0.004349 0.007707 0.002742
|
||||
|
||||
0.004349 0.001066 0.000309 0.002581 0.002742 0.007707 0.004349 0.001066
|
||||
0.002742 0.007707 0.004349 0.001066 -0.530345 0.000581 0.002742 0.007707
|
||||
|
||||
0.001066 0.004349 0.002581 0.000309 0.007707 0.002742 0.001066 0.004349
|
||||
0.007707 0.002742 0.001066 0.004349 0.000581 -0.530345 0.007707 0.002742
|
||||
|
||||
0.000309 0.002581 0.004349 0.001066 0.004349 0.001066 0.002742 0.007707
|
||||
0.004349 0.001066 0.002742 0.007707 0.002742 0.007707 -0.530345 0.000581
|
||||
|
||||
0.002581 0.000309 0.001066 0.004349 0.001066 0.004349 0.007707 0.002742
|
||||
0.001066 0.004349 0.007707 0.002742 0.007707 0.002742 0.000581 -0.530345
|
||||
|
||||
|
||||
chi matrix :
|
||||
-0.124207 -0.000016 0.000033 0.000252 0.000033 0.000252 0.000134 -0.000041
|
||||
0.000033 0.000252 0.000134 -0.000041 0.000134 -0.000041 -0.000008 0.000012
|
||||
|
||||
-0.000016 -0.124207 0.000252 0.000033 0.000252 0.000033 -0.000041 0.000134
|
||||
0.000252 0.000033 -0.000041 0.000134 -0.000041 0.000134 0.000012 -0.000008
|
||||
|
||||
0.000033 0.000252 -0.124207 -0.000016 0.000134 -0.000041 0.000033 0.000252
|
||||
0.000134 -0.000041 0.000033 0.000252 -0.000008 0.000012 0.000134 -0.000041
|
||||
|
||||
0.000252 0.000033 -0.000016 -0.124207 -0.000041 0.000134 0.000252 0.000033
|
||||
-0.000041 0.000134 0.000252 0.000033 0.000012 -0.000008 -0.000041 0.000134
|
||||
|
||||
0.000033 0.000252 0.000134 -0.000041 -0.124207 -0.000016 0.000033 0.000252
|
||||
0.000134 -0.000041 -0.000008 0.000012 0.000033 0.000252 0.000134 -0.000041
|
||||
|
||||
0.000252 0.000033 -0.000041 0.000134 -0.000016 -0.124207 0.000252 0.000033
|
||||
-0.000041 0.000134 0.000012 -0.000008 0.000252 0.000033 -0.000041 0.000134
|
||||
|
||||
0.000134 -0.000041 0.000033 0.000252 0.000033 0.000252 -0.124207 -0.000016
|
||||
-0.000008 0.000012 0.000134 -0.000041 0.000134 -0.000041 0.000033 0.000252
|
||||
|
||||
-0.000041 0.000134 0.000252 0.000033 0.000252 0.000033 -0.000016 -0.124207
|
||||
0.000012 -0.000008 -0.000041 0.000134 -0.000041 0.000134 0.000252 0.000033
|
||||
|
||||
0.000033 0.000252 0.000134 -0.000041 0.000134 -0.000041 -0.000008 0.000012
|
||||
-0.124207 -0.000016 0.000033 0.000252 0.000033 0.000252 0.000134 -0.000041
|
||||
|
||||
0.000252 0.000033 -0.000041 0.000134 -0.000041 0.000134 0.000012 -0.000008
|
||||
-0.000016 -0.124207 0.000252 0.000033 0.000252 0.000033 -0.000041 0.000134
|
||||
|
||||
0.000134 -0.000041 0.000033 0.000252 -0.000008 0.000012 0.000134 -0.000041
|
||||
0.000033 0.000252 -0.124207 -0.000016 0.000134 -0.000041 0.000033 0.000252
|
||||
|
||||
-0.000041 0.000134 0.000252 0.000033 0.000012 -0.000008 -0.000041 0.000134
|
||||
0.000252 0.000033 -0.000016 -0.124207 -0.000041 0.000134 0.000252 0.000033
|
||||
|
||||
0.000134 -0.000041 -0.000008 0.000012 0.000033 0.000252 0.000134 -0.000041
|
||||
0.000033 0.000252 0.000134 -0.000041 -0.124207 -0.000016 0.000033 0.000252
|
||||
|
||||
-0.000041 0.000134 0.000012 -0.000008 0.000252 0.000033 -0.000041 0.000134
|
||||
0.000252 0.000033 -0.000041 0.000134 -0.000016 -0.124207 0.000252 0.000033
|
||||
|
||||
-0.000008 0.000012 0.000134 -0.000041 0.000134 -0.000041 0.000033 0.000252
|
||||
0.000134 -0.000041 0.000033 0.000252 0.000033 0.000252 -0.124207 -0.000016
|
||||
|
||||
0.000012 -0.000008 -0.000041 0.000134 -0.000041 0.000134 0.000252 0.000033
|
||||
-0.000041 0.000134 0.000252 0.000033 0.000252 0.000033 -0.000016 -0.124207
|
||||
|
||||
|
||||
chi0^{-1} matrix :
|
||||
-1.887482 -0.003207 -0.010510 -0.028694 -0.010510 -0.028694 -0.017042 -0.004739
|
||||
-0.010510 -0.028694 -0.017042 -0.004739 -0.017042 -0.004739 -0.002030 -0.010776
|
||||
|
||||
-0.003207 -1.887482 -0.028694 -0.010510 -0.028694 -0.010510 -0.004739 -0.017042
|
||||
-0.028694 -0.010510 -0.004739 -0.017042 -0.004739 -0.017042 -0.010776 -0.002030
|
||||
|
||||
-0.010510 -0.028694 -1.887482 -0.003207 -0.017042 -0.004739 -0.010510 -0.028694
|
||||
-0.017042 -0.004739 -0.010510 -0.028694 -0.002030 -0.010776 -0.017042 -0.004739
|
||||
|
||||
-0.028694 -0.010510 -0.003207 -1.887482 -0.004739 -0.017042 -0.028694 -0.010510
|
||||
-0.004739 -0.017042 -0.028694 -0.010510 -0.010776 -0.002030 -0.004739 -0.017042
|
||||
|
||||
-0.010510 -0.028694 -0.017042 -0.004739 -1.887482 -0.003207 -0.010510 -0.028694
|
||||
-0.017042 -0.004739 -0.002030 -0.010776 -0.010510 -0.028694 -0.017042 -0.004739
|
||||
|
||||
-0.028694 -0.010510 -0.004739 -0.017042 -0.003207 -1.887482 -0.028694 -0.010510
|
||||
-0.004739 -0.017042 -0.010776 -0.002030 -0.028694 -0.010510 -0.004739 -0.017042
|
||||
|
||||
-0.017042 -0.004739 -0.010510 -0.028694 -0.010510 -0.028694 -1.887482 -0.003207
|
||||
-0.002030 -0.010776 -0.017042 -0.004739 -0.017042 -0.004739 -0.010510 -0.028694
|
||||
|
||||
-0.004739 -0.017042 -0.028694 -0.010510 -0.028694 -0.010510 -0.003207 -1.887482
|
||||
-0.010776 -0.002030 -0.004739 -0.017042 -0.004739 -0.017042 -0.028694 -0.010510
|
||||
|
||||
-0.010510 -0.028694 -0.017042 -0.004739 -0.017042 -0.004739 -0.002030 -0.010776
|
||||
-1.887482 -0.003207 -0.010510 -0.028694 -0.010510 -0.028694 -0.017042 -0.004739
|
||||
|
||||
-0.028694 -0.010510 -0.004739 -0.017042 -0.004739 -0.017042 -0.010776 -0.002030
|
||||
-0.003207 -1.887482 -0.028694 -0.010510 -0.028694 -0.010510 -0.004739 -0.017042
|
||||
|
||||
-0.017042 -0.004739 -0.010510 -0.028694 -0.002030 -0.010776 -0.017042 -0.004739
|
||||
-0.010510 -0.028694 -1.887482 -0.003207 -0.017042 -0.004739 -0.010510 -0.028694
|
||||
|
||||
-0.004739 -0.017042 -0.028694 -0.010510 -0.010776 -0.002030 -0.004739 -0.017042
|
||||
-0.028694 -0.010510 -0.003207 -1.887482 -0.004739 -0.017042 -0.028694 -0.010510
|
||||
|
||||
-0.017042 -0.004739 -0.002030 -0.010776 -0.010510 -0.028694 -0.017042 -0.004739
|
||||
-0.010510 -0.028694 -0.017042 -0.004739 -1.887482 -0.003207 -0.010510 -0.028694
|
||||
|
||||
-0.004739 -0.017042 -0.010776 -0.002030 -0.028694 -0.010510 -0.004739 -0.017042
|
||||
-0.028694 -0.010510 -0.004739 -0.017042 -0.003207 -1.887482 -0.028694 -0.010510
|
||||
|
||||
-0.002030 -0.010776 -0.017042 -0.004739 -0.017042 -0.004739 -0.010510 -0.028694
|
||||
-0.017042 -0.004739 -0.010510 -0.028694 -0.010510 -0.028694 -1.887482 -0.003207
|
||||
|
||||
-0.010776 -0.002030 -0.004739 -0.017042 -0.004739 -0.017042 -0.028694 -0.010510
|
||||
-0.004739 -0.017042 -0.028694 -0.010510 -0.028694 -0.010510 -0.003207 -1.887482
|
||||
|
||||
|
||||
chi^{-1} matrix :
|
||||
-8.051210 0.001059 -0.002103 -0.016399 -0.002103 -0.016399 -0.008798 0.002680
|
||||
-0.002103 -0.016399 -0.008798 0.002680 -0.008798 0.002680 0.000534 -0.000903
|
||||
|
||||
0.001059 -8.051210 -0.016399 -0.002103 -0.016399 -0.002103 0.002680 -0.008798
|
||||
-0.016399 -0.002103 0.002680 -0.008798 0.002680 -0.008798 -0.000903 0.000534
|
||||
|
||||
-0.002103 -0.016399 -8.051210 0.001059 -0.008798 0.002680 -0.002103 -0.016399
|
||||
-0.008798 0.002680 -0.002103 -0.016399 0.000534 -0.000903 -0.008798 0.002680
|
||||
|
||||
-0.016399 -0.002103 0.001059 -8.051210 0.002680 -0.008798 -0.016399 -0.002103
|
||||
0.002680 -0.008798 -0.016399 -0.002103 -0.000903 0.000534 0.002680 -0.008798
|
||||
|
||||
-0.002103 -0.016399 -0.008798 0.002680 -8.051210 0.001059 -0.002103 -0.016399
|
||||
-0.008798 0.002680 0.000534 -0.000903 -0.002103 -0.016399 -0.008798 0.002680
|
||||
|
||||
-0.016399 -0.002103 0.002680 -0.008798 0.001059 -8.051210 -0.016399 -0.002103
|
||||
0.002680 -0.008798 -0.000903 0.000534 -0.016399 -0.002103 0.002680 -0.008798
|
||||
|
||||
-0.008798 0.002680 -0.002103 -0.016399 -0.002103 -0.016399 -8.051210 0.001059
|
||||
0.000534 -0.000903 -0.008798 0.002680 -0.008798 0.002680 -0.002103 -0.016399
|
||||
|
||||
0.002680 -0.008798 -0.016399 -0.002103 -0.016399 -0.002103 0.001059 -8.051210
|
||||
-0.000903 0.000534 0.002680 -0.008798 0.002680 -0.008798 -0.016399 -0.002103
|
||||
|
||||
-0.002103 -0.016399 -0.008798 0.002680 -0.008798 0.002680 0.000534 -0.000903
|
||||
-8.051210 0.001059 -0.002103 -0.016399 -0.002103 -0.016399 -0.008798 0.002680
|
||||
|
||||
-0.016399 -0.002103 0.002680 -0.008798 0.002680 -0.008798 -0.000903 0.000534
|
||||
0.001059 -8.051210 -0.016399 -0.002103 -0.016399 -0.002103 0.002680 -0.008798
|
||||
|
||||
-0.008798 0.002680 -0.002103 -0.016399 0.000534 -0.000903 -0.008798 0.002680
|
||||
-0.002103 -0.016399 -8.051210 0.001059 -0.008798 0.002680 -0.002103 -0.016399
|
||||
|
||||
0.002680 -0.008798 -0.016399 -0.002103 -0.000903 0.000534 0.002680 -0.008798
|
||||
-0.016399 -0.002103 0.001059 -8.051210 0.002680 -0.008798 -0.016399 -0.002103
|
||||
|
||||
-0.008798 0.002680 0.000534 -0.000903 -0.002103 -0.016399 -0.008798 0.002680
|
||||
-0.002103 -0.016399 -0.008798 0.002680 -8.051210 0.001059 -0.002103 -0.016399
|
||||
|
||||
0.002680 -0.008798 -0.000903 0.000534 -0.016399 -0.002103 0.002680 -0.008798
|
||||
-0.016399 -0.002103 0.002680 -0.008798 0.001059 -8.051210 -0.016399 -0.002103
|
||||
|
||||
0.000534 -0.000903 -0.008798 0.002680 -0.008798 0.002680 -0.002103 -0.016399
|
||||
-0.008798 0.002680 -0.002103 -0.016399 -0.002103 -0.016399 -8.051210 0.001059
|
||||
|
||||
-0.000903 0.000534 0.002680 -0.008798 0.002680 -0.008798 -0.016399 -0.002103
|
||||
0.002680 -0.008798 -0.016399 -0.002103 -0.016399 -0.002103 0.001059 -8.051210
|
||||
|
||||
|
||||
Hubbard matrix :
|
||||
6.163728 -0.004266 -0.008407 -0.012295 -0.008407 -0.012295 -0.008244 -0.007420
|
||||
-0.008407 -0.012295 -0.008244 -0.007420 -0.008244 -0.007420 -0.002565 -0.009873
|
||||
|
||||
-0.004266 6.163728 -0.012295 -0.008407 -0.012295 -0.008407 -0.007420 -0.008244
|
||||
-0.012295 -0.008407 -0.007420 -0.008244 -0.007420 -0.008244 -0.009873 -0.002565
|
||||
|
||||
-0.008407 -0.012295 6.163728 -0.004266 -0.008244 -0.007420 -0.008407 -0.012295
|
||||
-0.008244 -0.007420 -0.008407 -0.012295 -0.002565 -0.009873 -0.008244 -0.007420
|
||||
|
||||
-0.012295 -0.008407 -0.004266 6.163728 -0.007420 -0.008244 -0.012295 -0.008407
|
||||
-0.007420 -0.008244 -0.012295 -0.008407 -0.009873 -0.002565 -0.007420 -0.008244
|
||||
|
||||
-0.008407 -0.012295 -0.008244 -0.007420 6.163728 -0.004266 -0.008407 -0.012295
|
||||
-0.008244 -0.007420 -0.002565 -0.009873 -0.008407 -0.012295 -0.008244 -0.007420
|
||||
|
||||
-0.012295 -0.008407 -0.007420 -0.008244 -0.004266 6.163728 -0.012295 -0.008407
|
||||
-0.007420 -0.008244 -0.009873 -0.002565 -0.012295 -0.008407 -0.007420 -0.008244
|
||||
|
||||
-0.008244 -0.007420 -0.008407 -0.012295 -0.008407 -0.012295 6.163728 -0.004266
|
||||
-0.002565 -0.009873 -0.008244 -0.007420 -0.008244 -0.007420 -0.008407 -0.012295
|
||||
|
||||
-0.007420 -0.008244 -0.012295 -0.008407 -0.012295 -0.008407 -0.004266 6.163728
|
||||
-0.009873 -0.002565 -0.007420 -0.008244 -0.007420 -0.008244 -0.012295 -0.008407
|
||||
|
||||
-0.008407 -0.012295 -0.008244 -0.007420 -0.008244 -0.007420 -0.002565 -0.009873
|
||||
6.163728 -0.004266 -0.008407 -0.012295 -0.008407 -0.012295 -0.008244 -0.007420
|
||||
|
||||
-0.012295 -0.008407 -0.007420 -0.008244 -0.007420 -0.008244 -0.009873 -0.002565
|
||||
-0.004266 6.163728 -0.012295 -0.008407 -0.012295 -0.008407 -0.007420 -0.008244
|
||||
|
||||
-0.008244 -0.007420 -0.008407 -0.012295 -0.002565 -0.009873 -0.008244 -0.007420
|
||||
-0.008407 -0.012295 6.163728 -0.004266 -0.008244 -0.007420 -0.008407 -0.012295
|
||||
|
||||
-0.007420 -0.008244 -0.012295 -0.008407 -0.009873 -0.002565 -0.007420 -0.008244
|
||||
-0.012295 -0.008407 -0.004266 6.163728 -0.007420 -0.008244 -0.012295 -0.008407
|
||||
|
||||
-0.008244 -0.007420 -0.002565 -0.009873 -0.008407 -0.012295 -0.008244 -0.007420
|
||||
-0.008407 -0.012295 -0.008244 -0.007420 6.163728 -0.004266 -0.008407 -0.012295
|
||||
|
||||
-0.007420 -0.008244 -0.009873 -0.002565 -0.012295 -0.008407 -0.007420 -0.008244
|
||||
-0.012295 -0.008407 -0.007420 -0.008244 -0.004266 6.163728 -0.012295 -0.008407
|
||||
|
||||
-0.002565 -0.009873 -0.008244 -0.007420 -0.008244 -0.007420 -0.008407 -0.012295
|
||||
-0.008244 -0.007420 -0.008407 -0.012295 -0.008407 -0.012295 6.163728 -0.004266
|
||||
|
||||
-0.009873 -0.002565 -0.007420 -0.008244 -0.007420 -0.008244 -0.012295 -0.008407
|
||||
-0.007420 -0.008244 -0.012295 -0.008407 -0.012295 -0.008407 -0.004266 6.163728
|
||||
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
&inputhp
|
||||
prefix = 'CrI3',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
/
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,47 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='CrI3'
|
||||
pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/'
|
||||
outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 0,
|
||||
celldm(1) = 14.5533,
|
||||
nat = 8,
|
||||
ntyp = 2,
|
||||
ecutwfc = 45.0,
|
||||
ecutrho = 360.0,
|
||||
occupations = 'smearing',
|
||||
smearing = 'gauss',
|
||||
degauss = 0.001,
|
||||
nspin = 2,
|
||||
starting_magnetization(1) = 0.5,
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-10
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Cr 51.996 cr_pbesol_v1.5.uspp.F.UPF
|
||||
I 126.9045 I.pbesol-n-kjpaw_psl.0.2.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
Cr 0.3337100000 0.3337100000 0.3337100000
|
||||
Cr 0.6662900000 0.6662900000 0.6662900000
|
||||
I 0.7290700000 0.4299600000 0.0777700000
|
||||
I 0.2709300000 0.5700400000 0.9222300000
|
||||
I 0.5700400000 0.9222300000 0.2709300000
|
||||
I 0.4299600000 0.0777700000 0.7290700000
|
||||
I 0.0777700000 0.7290700000 0.4299600000
|
||||
I 0.9222300000 0.2709300000 0.5700400000
|
||||
CELL_PARAMETERS {alat}
|
||||
0.4458362755 0.2574036937 0.8573058695
|
||||
-0.4458362755 0.2574036937 0.8573058695
|
||||
0.0000000000 -0.5148073874 0.8573058695
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,48 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='CrI3'
|
||||
pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/'
|
||||
outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 0,
|
||||
celldm(1) = 14.5533,
|
||||
nat = 8,
|
||||
ntyp = 2,
|
||||
ecutwfc = 45.0,
|
||||
ecutrho = 360.0,
|
||||
nbnd = 42
|
||||
occupations = 'fixed'
|
||||
nspin = 2,
|
||||
tot_magnetization = 6.00
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.7
|
||||
startingpot = 'file'
|
||||
startingwfc = 'file'
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Cr 51.996 cr_pbesol_v1.5.uspp.F.UPF
|
||||
I 126.9045 I.pbesol-n-kjpaw_psl.0.2.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
Cr 0.3337100000 0.3337100000 0.3337100000
|
||||
Cr 0.6662900000 0.6662900000 0.6662900000
|
||||
I 0.7290700000 0.4299600000 0.0777700000
|
||||
I 0.2709300000 0.5700400000 0.9222300000
|
||||
I 0.5700400000 0.9222300000 0.2709300000
|
||||
I 0.4299600000 0.0777700000 0.7290700000
|
||||
I 0.0777700000 0.7290700000 0.4299600000
|
||||
I 0.9222300000 0.2709300000 0.5700400000
|
||||
CELL_PARAMETERS {alat}
|
||||
0.4458362755 0.2574036937 0.8573058695
|
||||
-0.4458362755 0.2574036937 0.8573058695
|
||||
0.0000000000 -0.5148073874 0.8573058695
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,203 @@
|
|||
#!/bin/sh
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# check whether ECHO has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw.x and hp.x to calculate"
|
||||
$ECHO "the Hubbard U parameter for Cr in CrI3."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x hp.x"
|
||||
PSEUDO_LIST="cr_pbesol_v1.5.uspp.F.UPF I.pbesol-n-kjpaw_psl.0.2.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
$ECHO
|
||||
$ECHO " Pseudopotentials were selected from the SSSP library:"
|
||||
$ECHO " https://www.materialscloud.org/discover/sssp/table/precision\c"
|
||||
$ECHO
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
HP_COMMAND="$PARA_PREFIX $BIN_DIR/hp.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running hp.x as: $HP_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
PREFIX='CrI3'
|
||||
|
||||
# First self-consistent calculation
|
||||
cat > $PREFIX.scf1.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='$PREFIX'
|
||||
pseudo_dir = '$PSEUDO_DIR/'
|
||||
outdir='$TMP_DIR/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 0,
|
||||
celldm(1) = 14.5533,
|
||||
nat = 8,
|
||||
ntyp = 2,
|
||||
ecutwfc = 45.0,
|
||||
ecutrho = 360.0,
|
||||
occupations = 'smearing',
|
||||
smearing = 'gauss',
|
||||
degauss = 0.001,
|
||||
nspin = 2,
|
||||
starting_magnetization(1) = 0.5,
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-10
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Cr 51.996 cr_pbesol_v1.5.uspp.F.UPF
|
||||
I 126.9045 I.pbesol-n-kjpaw_psl.0.2.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
Cr 0.3337100000 0.3337100000 0.3337100000
|
||||
Cr 0.6662900000 0.6662900000 0.6662900000
|
||||
I 0.7290700000 0.4299600000 0.0777700000
|
||||
I 0.2709300000 0.5700400000 0.9222300000
|
||||
I 0.5700400000 0.9222300000 0.2709300000
|
||||
I 0.4299600000 0.0777700000 0.7290700000
|
||||
I 0.0777700000 0.7290700000 0.4299600000
|
||||
I 0.9222300000 0.2709300000 0.5700400000
|
||||
CELL_PARAMETERS {alat}
|
||||
0.4458362755 0.2574036937 0.8573058695
|
||||
-0.4458362755 0.2574036937 0.8573058695
|
||||
0.0000000000 -0.5148073874 0.8573058695
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
EOF
|
||||
$ECHO " Running the SCF calculation for $PREFIX..."
|
||||
$PW_COMMAND < $PREFIX.scf1.in |tee $PREFIX.scf1.out
|
||||
$ECHO " done"
|
||||
|
||||
# Extract the number of Kohn-Sham states from the previous run
|
||||
nstates=`grep 'number of Kohn-Sham states' $PREFIX.scf1.out | awk '{print $5}'`
|
||||
|
||||
# Extract the value of the total magnetization from the previous run
|
||||
totmagn=`grep 'total magnetization' $PREFIX.scf1.out | tail -1 | awk '{print $4}'`
|
||||
|
||||
# Second self-consistent calculation
|
||||
cat > $PREFIX.scf2.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='$PREFIX'
|
||||
pseudo_dir = '$PSEUDO_DIR/'
|
||||
outdir='$TMP_DIR/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 0,
|
||||
celldm(1) = 14.5533,
|
||||
nat = 8,
|
||||
ntyp = 2,
|
||||
ecutwfc = 45.0,
|
||||
ecutrho = 360.0,
|
||||
nbnd = $nstates
|
||||
occupations = 'fixed'
|
||||
nspin = 2,
|
||||
tot_magnetization = $totmagn
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.7
|
||||
startingpot = 'file'
|
||||
startingwfc = 'file'
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Cr 51.996 cr_pbesol_v1.5.uspp.F.UPF
|
||||
I 126.9045 I.pbesol-n-kjpaw_psl.0.2.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
Cr 0.3337100000 0.3337100000 0.3337100000
|
||||
Cr 0.6662900000 0.6662900000 0.6662900000
|
||||
I 0.7290700000 0.4299600000 0.0777700000
|
||||
I 0.2709300000 0.5700400000 0.9222300000
|
||||
I 0.5700400000 0.9222300000 0.2709300000
|
||||
I 0.4299600000 0.0777700000 0.7290700000
|
||||
I 0.0777700000 0.7290700000 0.4299600000
|
||||
I 0.9222300000 0.2709300000 0.5700400000
|
||||
CELL_PARAMETERS {alat}
|
||||
0.4458362755 0.2574036937 0.8573058695
|
||||
-0.4458362755 0.2574036937 0.8573058695
|
||||
0.0000000000 -0.5148073874 0.8573058695
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
EOF
|
||||
$ECHO " Running the SCF calculation for $PREFIX..."
|
||||
$PW_COMMAND < $PREFIX.scf2.in |tee $PREFIX.scf2.out
|
||||
$ECHO " done"
|
||||
|
||||
# Perform the linear-response calculation
|
||||
cat > $PREFIX.hp.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.in |tee $PREFIX.hp.out
|
||||
$ECHO " done"
|
||||
|
|
@ -0,0 +1,100 @@
|
|||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
Hubbard U parameters:
|
||||
|
||||
site n. type label spin new_type new_label Hubbard U (eV)
|
||||
1 1 Ni 1 1 Ni 6.6446
|
||||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
|
||||
chi0 matrix :
|
||||
-1.800652 0.191939 0.191939 0.191939 0.191939 0.191939 0.191939 0.607043
|
||||
|
||||
0.191939 -1.800652 0.191939 0.191939 0.191939 0.191939 0.607043 0.191939
|
||||
|
||||
0.191939 0.191939 -1.800652 0.191939 0.191939 0.607043 0.191939 0.191939
|
||||
|
||||
0.191939 0.191939 0.191939 -1.800652 0.607043 0.191939 0.191939 0.191939
|
||||
|
||||
0.191939 0.191939 0.191939 0.607043 -1.800652 0.191939 0.191939 0.191939
|
||||
|
||||
0.191939 0.191939 0.607043 0.191939 0.191939 -1.800652 0.191939 0.191939
|
||||
|
||||
0.191939 0.607043 0.191939 0.191939 0.191939 0.191939 -1.800652 0.191939
|
||||
|
||||
0.607043 0.191939 0.191939 0.191939 0.191939 0.191939 0.191939 -1.800652
|
||||
|
||||
|
||||
chi matrix :
|
||||
-0.134319 0.013429 0.013429 0.013429 0.013429 0.013429 0.013429 0.023810
|
||||
|
||||
0.013429 -0.134319 0.013429 0.013429 0.013429 0.013429 0.023810 0.013429
|
||||
|
||||
0.013429 0.013429 -0.134319 0.013429 0.013429 0.023810 0.013429 0.013429
|
||||
|
||||
0.013429 0.013429 0.013429 -0.134319 0.023810 0.013429 0.013429 0.013429
|
||||
|
||||
0.013429 0.013429 0.013429 0.023810 -0.134319 0.013429 0.013429 0.013429
|
||||
|
||||
0.013429 0.013429 0.023810 0.013429 0.013429 -0.134319 0.013429 0.013429
|
||||
|
||||
0.013429 0.023810 0.013429 0.013429 0.013429 0.013429 -0.134319 0.013429
|
||||
|
||||
0.023810 0.013429 0.013429 0.013429 0.013429 0.013429 0.013429 -0.134319
|
||||
|
||||
|
||||
chi0^{-1} matrix :
|
||||
-3.423176 -2.898548 -2.898548 -2.898548 -2.898548 -2.898548 -2.898548 -3.007841
|
||||
|
||||
-2.898548 -3.423176 -2.898548 -2.898548 -2.898548 -2.898548 -3.007841 -2.898548
|
||||
|
||||
-2.898548 -2.898548 -3.423176 -2.898548 -2.898548 -3.007841 -2.898548 -2.898548
|
||||
|
||||
-2.898548 -2.898548 -2.898548 -3.423176 -3.007841 -2.898548 -2.898548 -2.898548
|
||||
|
||||
-2.898548 -2.898548 -2.898548 -3.007841 -3.423176 -2.898548 -2.898548 -2.898548
|
||||
|
||||
-2.898548 -2.898548 -3.007841 -2.898548 -2.898548 -3.423176 -2.898548 -2.898548
|
||||
|
||||
-2.898548 -3.007841 -2.898548 -2.898548 -2.898548 -2.898548 -3.423176 -2.898548
|
||||
|
||||
-3.007841 -2.898548 -2.898548 -2.898548 -2.898548 -2.898548 -2.898548 -3.423176
|
||||
|
||||
|
||||
chi^{-1} matrix :
|
||||
-10.067823 -3.265980 -3.265980 -3.265980 -3.265980 -3.265980 -3.265980 -3.743864
|
||||
|
||||
-3.265980 -10.067823 -3.265980 -3.265980 -3.265980 -3.265980 -3.743864 -3.265980
|
||||
|
||||
-3.265980 -3.265980 -10.067823 -3.265980 -3.265980 -3.743864 -3.265980 -3.265980
|
||||
|
||||
-3.265980 -3.265980 -3.265980 -10.067823 -3.743864 -3.265980 -3.265980 -3.265980
|
||||
|
||||
-3.265980 -3.265980 -3.265980 -3.743864 -10.067823 -3.265980 -3.265980 -3.265980
|
||||
|
||||
-3.265980 -3.265980 -3.743864 -3.265980 -3.265980 -10.067823 -3.265980 -3.265980
|
||||
|
||||
-3.265980 -3.743864 -3.265980 -3.265980 -3.265980 -3.265980 -10.067823 -3.265980
|
||||
|
||||
-3.743864 -3.265980 -3.265980 -3.265980 -3.265980 -3.265980 -3.265980 -10.067823
|
||||
|
||||
|
||||
Hubbard matrix :
|
||||
6.644648 0.367432 0.367432 0.367432 0.367432 0.367432 0.367432 0.736024
|
||||
|
||||
0.367432 6.644648 0.367432 0.367432 0.367432 0.367432 0.736024 0.367432
|
||||
|
||||
0.367432 0.367432 6.644648 0.367432 0.367432 0.736024 0.367432 0.367432
|
||||
|
||||
0.367432 0.367432 0.367432 6.644648 0.736024 0.367432 0.367432 0.367432
|
||||
|
||||
0.367432 0.367432 0.367432 0.736024 6.644648 0.367432 0.367432 0.367432
|
||||
|
||||
0.367432 0.367432 0.736024 0.367432 0.367432 6.644648 0.367432 0.367432
|
||||
|
||||
0.367432 0.736024 0.367432 0.367432 0.367432 0.367432 6.644648 0.367432
|
||||
|
||||
0.736024 0.367432 0.367432 0.367432 0.367432 0.367432 0.367432 6.644648
|
||||
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
&inputhp
|
||||
prefix = 'Ni',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
/
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,35 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='Ni'
|
||||
pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/'
|
||||
outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 2,
|
||||
celldm(1) = 6.48,
|
||||
nat = 1,
|
||||
ntyp = 1,
|
||||
ecutwfc = 50.0,
|
||||
ecutrho = 400.0,
|
||||
occupations = 'smearing',
|
||||
smearing = 'mv',
|
||||
degauss = 0.02,
|
||||
nspin = 2,
|
||||
starting_magnetization(1) = 0.5,
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ni 58.693 ni_pbesol_v1.4.uspp.F.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
Ni 0.0000000000 0.000000000 0.000000000
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,131 @@
|
|||
#!/bin/sh
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# check whether ECHO has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw.x and hp.x to calculate"
|
||||
$ECHO "the Hubbard U parameter for Ni."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x hp.x"
|
||||
PSEUDO_LIST="ni_pbesol_v1.4.uspp.F.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
$ECHO
|
||||
$ECHO " Pseudopotentials were selected from the SSSP library:"
|
||||
$ECHO " https://www.materialscloud.org/discover/sssp/table/precision\c"
|
||||
$ECHO
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
HP_COMMAND="$PARA_PREFIX $BIN_DIR/hp.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running hp.x as: $HP_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
PREFIX='Ni'
|
||||
|
||||
# self-consistent calculation
|
||||
cat > $PREFIX.scf.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='$PREFIX'
|
||||
pseudo_dir = '$PSEUDO_DIR/'
|
||||
outdir='$TMP_DIR/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 2,
|
||||
celldm(1) = 6.48,
|
||||
nat = 1,
|
||||
ntyp = 1,
|
||||
ecutwfc = 50.0,
|
||||
ecutrho = 400.0,
|
||||
occupations = 'smearing',
|
||||
smearing = 'mv',
|
||||
degauss = 0.02,
|
||||
nspin = 2,
|
||||
starting_magnetization(1) = 0.5,
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ni 58.693 ni_pbesol_v1.4.uspp.F.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
Ni 0.0000000000 0.000000000 0.000000000
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
EOF
|
||||
$ECHO " Running the SCF calculation for $PREFIX..."
|
||||
$PW_COMMAND < $PREFIX.scf.in |tee $PREFIX.scf.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# Perform the linear-response calculation
|
||||
cat > $PREFIX.hp.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.in |tee $PREFIX.hp.out
|
||||
$ECHO " done"
|
||||
|
|
@ -0,0 +1,100 @@
|
|||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
Hubbard U parameters:
|
||||
|
||||
site n. type label spin new_type new_label Hubbard U (eV)
|
||||
1 1 Co 1 1 Co 7.6053
|
||||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
|
||||
chi0 matrix :
|
||||
-0.271725 0.000236 0.000236 0.006057 0.000236 0.006057 0.006057 0.000897
|
||||
|
||||
0.000236 -0.271725 0.006057 0.000236 0.006057 0.000236 0.000897 0.006057
|
||||
|
||||
0.000236 0.006057 -0.271725 0.000236 0.006057 0.000897 0.000236 0.006057
|
||||
|
||||
0.006057 0.000236 0.000236 -0.271725 0.000897 0.006057 0.006057 0.000236
|
||||
|
||||
0.000236 0.006057 0.006057 0.000897 -0.271725 0.000236 0.000236 0.006057
|
||||
|
||||
0.006057 0.000236 0.000897 0.006057 0.000236 -0.271725 0.006057 0.000236
|
||||
|
||||
0.006057 0.000897 0.000236 0.006057 0.000236 0.006057 -0.271725 0.000236
|
||||
|
||||
0.000897 0.006057 0.006057 0.000236 0.006057 0.000236 0.000236 -0.271725
|
||||
|
||||
|
||||
chi matrix :
|
||||
-0.088625 0.000004 0.000004 0.001331 0.000004 0.001331 0.001331 0.000124
|
||||
|
||||
0.000004 -0.088625 0.001331 0.000004 0.001331 0.000004 0.000124 0.001331
|
||||
|
||||
0.000004 0.001331 -0.088625 0.000004 0.001331 0.000124 0.000004 0.001331
|
||||
|
||||
0.001331 0.000004 0.000004 -0.088625 0.000124 0.001331 0.001331 0.000004
|
||||
|
||||
0.000004 0.001331 0.001331 0.000124 -0.088625 0.000004 0.000004 0.001331
|
||||
|
||||
0.001331 0.000004 0.000124 0.001331 0.000004 -0.088625 0.001331 0.000004
|
||||
|
||||
0.001331 0.000124 0.000004 0.001331 0.000004 0.001331 -0.088625 0.000004
|
||||
|
||||
0.000124 0.001331 0.001331 0.000004 0.001331 0.000004 0.000004 -0.088625
|
||||
|
||||
|
||||
chi0^{-1} matrix :
|
||||
-3.685994 -0.004094 -0.004094 -0.086034 -0.004094 -0.086034 -0.086034 -0.012659
|
||||
|
||||
-0.004094 -3.685994 -0.086034 -0.004094 -0.086034 -0.004094 -0.012659 -0.086034
|
||||
|
||||
-0.004094 -0.086034 -3.685994 -0.004094 -0.086034 -0.012659 -0.004094 -0.086034
|
||||
|
||||
-0.086034 -0.004094 -0.004094 -3.685994 -0.012659 -0.086034 -0.086034 -0.004094
|
||||
|
||||
-0.004094 -0.086034 -0.086034 -0.012659 -3.685994 -0.004094 -0.004094 -0.086034
|
||||
|
||||
-0.086034 -0.004094 -0.012659 -0.086034 -0.004094 -3.685994 -0.086034 -0.004094
|
||||
|
||||
-0.086034 -0.012659 -0.004094 -0.086034 -0.004094 -0.086034 -3.685994 -0.004094
|
||||
|
||||
-0.012659 -0.086034 -0.086034 -0.004094 -0.086034 -0.004094 -0.004094 -3.685994
|
||||
|
||||
|
||||
chi^{-1} matrix :
|
||||
-11.291342 -0.001069 -0.001069 -0.174865 -0.001069 -0.174865 -0.174865 -0.015911
|
||||
|
||||
-0.001069 -11.291342 -0.174865 -0.001069 -0.174865 -0.001069 -0.015911 -0.174865
|
||||
|
||||
-0.001069 -0.174865 -11.291342 -0.001069 -0.174865 -0.015911 -0.001069 -0.174865
|
||||
|
||||
-0.174865 -0.001069 -0.001069 -11.291342 -0.015911 -0.174865 -0.174865 -0.001069
|
||||
|
||||
-0.001069 -0.174865 -0.174865 -0.015911 -11.291342 -0.001069 -0.001069 -0.174865
|
||||
|
||||
-0.174865 -0.001069 -0.015911 -0.174865 -0.001069 -11.291342 -0.174865 -0.001069
|
||||
|
||||
-0.174865 -0.015911 -0.001069 -0.174865 -0.001069 -0.174865 -11.291342 -0.001069
|
||||
|
||||
-0.015911 -0.174865 -0.174865 -0.001069 -0.174865 -0.001069 -0.001069 -11.291342
|
||||
|
||||
|
||||
Hubbard matrix :
|
||||
7.605348 -0.003025 -0.003025 0.088831 -0.003025 0.088831 0.088831 0.003252
|
||||
|
||||
-0.003025 7.605348 0.088831 -0.003025 0.088831 -0.003025 0.003252 0.088831
|
||||
|
||||
-0.003025 0.088831 7.605348 -0.003025 0.088831 0.003252 -0.003025 0.088831
|
||||
|
||||
0.088831 -0.003025 -0.003025 7.605348 0.003252 0.088831 0.088831 -0.003025
|
||||
|
||||
-0.003025 0.088831 0.088831 0.003252 7.605348 -0.003025 -0.003025 0.088831
|
||||
|
||||
0.088831 -0.003025 0.003252 0.088831 -0.003025 7.605348 0.088831 -0.003025
|
||||
|
||||
0.088831 0.003252 -0.003025 0.088831 -0.003025 0.088831 7.605348 -0.003025
|
||||
|
||||
0.003252 0.088831 0.088831 -0.003025 0.088831 -0.003025 -0.003025 7.605348
|
||||
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
&inputhp
|
||||
prefix = 'LiCoO2',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
/
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,36 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='LiCoO2'
|
||||
pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/'
|
||||
outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 5,
|
||||
celldm(1) = 9.3705,
|
||||
celldm(4) = 0.83874,
|
||||
nat = 4,
|
||||
ntyp = 3,
|
||||
ecutwfc = 50.0
|
||||
ecutrho = 400.0
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 8.17
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Co 59.0 co_pbesol_v1.2.uspp.F.UPF
|
||||
O 16.0 O.pbesol-n-kjpaw_psl.0.1.UPF
|
||||
Li 7.0 li_pbesol_v1.4.uspp.F.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
Co 0.0000000000 0.0000000000 0.0000000000
|
||||
O 0.2604885000 0.2604885000 0.2604885000
|
||||
O 0.7395115000 0.7395115000 0.7395115000
|
||||
Li 0.5000000000 0.5000000000 0.5000000000
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,132 @@
|
|||
#!/bin/sh
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# check whether ECHO has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw.x and hp.x to calculate"
|
||||
$ECHO "the Hubbard U parameters for Co in LiCoO2."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x hp.x"
|
||||
PSEUDO_LIST="co_pbesol_v1.2.uspp.F.UPF O.pbesol-n-kjpaw_psl.0.1.UPF li_pbesol_v1.4.uspp.F.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
$ECHO
|
||||
$ECHO " Pseudopotentials were selected from the SSSP library:"
|
||||
$ECHO " https://www.materialscloud.org/discover/sssp/table/precision\c"
|
||||
$ECHO
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
HP_COMMAND="$PARA_PREFIX $BIN_DIR/hp.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running hp.x as: $HP_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
PREFIX='LiCoO2'
|
||||
|
||||
# self-consistent calculation
|
||||
cat > $PREFIX.scf.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='$PREFIX'
|
||||
pseudo_dir = '$PSEUDO_DIR/'
|
||||
outdir='$TMP_DIR/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 5,
|
||||
celldm(1) = 9.3705,
|
||||
celldm(4) = 0.83874,
|
||||
nat = 4,
|
||||
ntyp = 3,
|
||||
ecutwfc = 50.0
|
||||
ecutrho = 400.0
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 8.17
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Co 59.0 co_pbesol_v1.2.uspp.F.UPF
|
||||
O 16.0 O.pbesol-n-kjpaw_psl.0.1.UPF
|
||||
Li 7.0 li_pbesol_v1.4.uspp.F.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
Co 0.0000000000 0.0000000000 0.0000000000
|
||||
O 0.2604885000 0.2604885000 0.2604885000
|
||||
O 0.7395115000 0.7395115000 0.7395115000
|
||||
Li 0.5000000000 0.5000000000 0.5000000000
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
EOF
|
||||
$ECHO " Running the SCF calculation for $PREFIX..."
|
||||
$PW_COMMAND < $PREFIX.scf.in |tee $PREFIX.scf.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# Perform the linear-response calculation
|
||||
cat > $PREFIX.hp.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.in |tee $PREFIX.hp.out
|
||||
$ECHO " done"
|
||||
|
|
@ -0,0 +1,502 @@
|
|||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
Hubbard U parameters:
|
||||
|
||||
site n. type label spin new_type new_label Hubbard U (eV)
|
||||
1 1 Co 1 1 Co 7.9082
|
||||
2 2 O 1 2 O 8.9110
|
||||
3 2 O 1 2 O 8.9110
|
||||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
|
||||
chi0 matrix :
|
||||
-0.480672 0.000150 0.017107 0.000740 0.035930 0.000054 0.000740 0.035930
|
||||
0.000054 0.071274 0.000054 0.035930 0.000740 0.035930 0.000054 0.071274
|
||||
0.000054 0.035930 0.071274 0.000054 0.035930 0.000055 0.017107 0.000150
|
||||
|
||||
0.000150 -0.231713 0.000062 0.035930 0.000132 0.006453 0.035930 0.000132
|
||||
0.006453 0.000054 0.000380 -0.000050 0.035930 0.000132 0.006453 0.000054
|
||||
0.000380 -0.000050 0.000054 0.000380 -0.000050 0.017107 -0.000089 0.034878
|
||||
|
||||
0.017107 0.000062 -0.231713 0.000054 0.006453 0.000132 0.000054 0.006453
|
||||
0.000132 0.035930 -0.000050 0.000380 0.000054 0.006453 0.000132 0.035930
|
||||
-0.000050 0.000380 0.035930 -0.000050 0.000380 0.000150 0.034878 -0.000089
|
||||
|
||||
0.000740 0.035930 0.000054 -0.480672 0.000150 0.017107 0.071274 0.000054
|
||||
0.035930 0.000740 0.035930 0.000054 0.071274 0.000054 0.035930 0.000740
|
||||
0.035930 0.000054 0.000055 0.017107 0.000150 0.071274 0.000054 0.035930
|
||||
|
||||
0.035930 0.000132 0.006453 0.000150 -0.231713 0.000062 0.000054 0.000380
|
||||
-0.000050 0.035930 0.000132 0.006453 0.000054 0.000380 -0.000050 0.035930
|
||||
0.000132 0.006453 0.017107 -0.000089 0.034878 0.000054 0.000380 -0.000050
|
||||
|
||||
0.000054 0.006453 0.000132 0.017107 0.000062 -0.231713 0.035930 -0.000050
|
||||
0.000380 0.000054 0.006453 0.000132 0.035930 -0.000050 0.000380 0.000054
|
||||
0.006453 0.000132 0.000150 0.034878 -0.000089 0.035930 -0.000050 0.000380
|
||||
|
||||
0.000740 0.035930 0.000054 0.071274 0.000054 0.035930 -0.480672 0.000150
|
||||
0.017107 0.000740 0.035930 0.000054 0.071274 0.000054 0.035930 0.000055
|
||||
0.017107 0.000150 0.000740 0.035930 0.000054 0.071274 0.000054 0.035930
|
||||
|
||||
0.035930 0.000132 0.006453 0.000054 0.000380 -0.000050 0.000150 -0.231713
|
||||
0.000062 0.035930 0.000132 0.006453 0.000054 0.000380 -0.000050 0.017107
|
||||
-0.000089 0.034878 0.035930 0.000132 0.006453 0.000054 0.000380 -0.000050
|
||||
|
||||
0.000054 0.006453 0.000132 0.035930 -0.000050 0.000380 0.017107 0.000062
|
||||
-0.231713 0.000054 0.006453 0.000132 0.035930 -0.000050 0.000380 0.000150
|
||||
0.034878 -0.000089 0.000054 0.006453 0.000132 0.035930 -0.000050 0.000380
|
||||
|
||||
0.071274 0.000054 0.035930 0.000740 0.035930 0.000054 0.000740 0.035930
|
||||
0.000054 -0.480672 0.000150 0.017107 0.000055 0.017107 0.000150 0.071274
|
||||
0.000054 0.035930 0.071274 0.000054 0.035930 0.000740 0.035930 0.000054
|
||||
|
||||
0.000054 0.000380 -0.000050 0.035930 0.000132 0.006453 0.035930 0.000132
|
||||
0.006453 0.000150 -0.231713 0.000062 0.017107 -0.000089 0.034878 0.000054
|
||||
0.000380 -0.000050 0.000054 0.000380 -0.000050 0.035930 0.000132 0.006453
|
||||
|
||||
0.035930 -0.000050 0.000380 0.000054 0.006453 0.000132 0.000054 0.006453
|
||||
0.000132 0.017107 0.000062 -0.231713 0.000150 0.034878 -0.000089 0.035930
|
||||
-0.000050 0.000380 0.035930 -0.000050 0.000380 0.000054 0.006453 0.000132
|
||||
|
||||
0.000740 0.035930 0.000054 0.071274 0.000054 0.035930 0.071274 0.000054
|
||||
0.035930 0.000055 0.017107 0.000150 -0.480672 0.000150 0.017107 0.000740
|
||||
0.035930 0.000054 0.000740 0.035930 0.000054 0.071274 0.000054 0.035930
|
||||
|
||||
0.035930 0.000132 0.006453 0.000054 0.000380 -0.000050 0.000054 0.000380
|
||||
-0.000050 0.017107 -0.000089 0.034878 0.000150 -0.231713 0.000062 0.035930
|
||||
0.000132 0.006453 0.035930 0.000132 0.006453 0.000054 0.000380 -0.000050
|
||||
|
||||
0.000054 0.006453 0.000132 0.035930 -0.000050 0.000380 0.035930 -0.000050
|
||||
0.000380 0.000150 0.034878 -0.000089 0.017107 0.000062 -0.231713 0.000054
|
||||
0.006453 0.000132 0.000054 0.006453 0.000132 0.035930 -0.000050 0.000380
|
||||
|
||||
0.071274 0.000054 0.035930 0.000740 0.035930 0.000054 0.000055 0.017107
|
||||
0.000150 0.071274 0.000054 0.035930 0.000740 0.035930 0.000054 -0.480672
|
||||
0.000150 0.017107 0.071274 0.000054 0.035930 0.000740 0.035930 0.000054
|
||||
|
||||
0.000054 0.000380 -0.000050 0.035930 0.000132 0.006453 0.017107 -0.000089
|
||||
0.034878 0.000054 0.000380 -0.000050 0.035930 0.000132 0.006453 0.000150
|
||||
-0.231713 0.000062 0.000054 0.000380 -0.000050 0.035930 0.000132 0.006453
|
||||
|
||||
0.035930 -0.000050 0.000380 0.000054 0.006453 0.000132 0.000150 0.034878
|
||||
-0.000089 0.035930 -0.000050 0.000380 0.000054 0.006453 0.000132 0.017107
|
||||
0.000062 -0.231713 0.035930 -0.000050 0.000380 0.000054 0.006453 0.000132
|
||||
|
||||
0.071274 0.000054 0.035930 0.000055 0.017107 0.000150 0.000740 0.035930
|
||||
0.000054 0.071274 0.000054 0.035930 0.000740 0.035930 0.000054 0.071274
|
||||
0.000054 0.035930 -0.480672 0.000150 0.017107 0.000740 0.035930 0.000054
|
||||
|
||||
0.000054 0.000380 -0.000050 0.017107 -0.000089 0.034878 0.035930 0.000132
|
||||
0.006453 0.000054 0.000380 -0.000050 0.035930 0.000132 0.006453 0.000054
|
||||
0.000380 -0.000050 0.000150 -0.231713 0.000062 0.035930 0.000132 0.006453
|
||||
|
||||
0.035930 -0.000050 0.000380 0.000150 0.034878 -0.000089 0.000054 0.006453
|
||||
0.000132 0.035930 -0.000050 0.000380 0.000054 0.006453 0.000132 0.035930
|
||||
-0.000050 0.000380 0.017107 0.000062 -0.231713 0.000054 0.006453 0.000132
|
||||
|
||||
0.000055 0.017107 0.000150 0.071274 0.000054 0.035930 0.071274 0.000054
|
||||
0.035930 0.000740 0.035930 0.000054 0.071274 0.000054 0.035930 0.000740
|
||||
0.035930 0.000054 0.000740 0.035930 0.000054 -0.480672 0.000150 0.017107
|
||||
|
||||
0.017107 -0.000089 0.034878 0.000054 0.000380 -0.000050 0.000054 0.000380
|
||||
-0.000050 0.035930 0.000132 0.006453 0.000054 0.000380 -0.000050 0.035930
|
||||
0.000132 0.006453 0.035930 0.000132 0.006453 0.000150 -0.231713 0.000062
|
||||
|
||||
0.000150 0.034878 -0.000089 0.035930 -0.000050 0.000380 0.035930 -0.000050
|
||||
0.000380 0.000054 0.006453 0.000132 0.035930 -0.000050 0.000380 0.000054
|
||||
0.006453 0.000132 0.000054 0.006453 0.000132 0.017107 0.000062 -0.231713
|
||||
|
||||
|
||||
chi matrix :
|
||||
-0.096170 0.000191 0.001904 0.000063 0.008864 -0.000035 0.000063 0.008864
|
||||
-0.000035 0.004112 -0.000035 0.008864 0.000063 0.008864 -0.000035 0.004112
|
||||
-0.000035 0.008864 0.004112 -0.000035 0.008864 -0.000002 0.001904 0.000191
|
||||
|
||||
0.000191 -0.074278 0.000068 0.008864 -0.000715 0.001626 0.008864 -0.000715
|
||||
0.001626 -0.000035 0.002809 0.000742 0.008864 -0.000715 0.001626 -0.000035
|
||||
0.002809 0.000742 -0.000035 0.002809 0.000742 0.001904 -0.000600 0.003140
|
||||
|
||||
0.001904 0.000068 -0.074278 -0.000035 0.001626 -0.000715 -0.000035 0.001626
|
||||
-0.000715 0.008864 0.000742 0.002809 -0.000035 0.001626 -0.000715 0.008864
|
||||
0.000742 0.002809 0.008864 0.000742 0.002809 0.000191 0.003140 -0.000600
|
||||
|
||||
0.000063 0.008864 -0.000035 -0.096170 0.000191 0.001904 0.004112 -0.000035
|
||||
0.008864 0.000063 0.008864 -0.000035 0.004112 -0.000035 0.008864 0.000063
|
||||
0.008864 -0.000035 -0.000002 0.001904 0.000191 0.004112 -0.000035 0.008864
|
||||
|
||||
0.008864 -0.000715 0.001626 0.000191 -0.074278 0.000068 -0.000035 0.002809
|
||||
0.000742 0.008864 -0.000715 0.001626 -0.000035 0.002809 0.000742 0.008864
|
||||
-0.000715 0.001626 0.001904 -0.000600 0.003140 -0.000035 0.002809 0.000742
|
||||
|
||||
-0.000035 0.001626 -0.000715 0.001904 0.000068 -0.074278 0.008864 0.000742
|
||||
0.002809 -0.000035 0.001626 -0.000715 0.008864 0.000742 0.002809 -0.000035
|
||||
0.001626 -0.000715 0.000191 0.003140 -0.000600 0.008864 0.000742 0.002809
|
||||
|
||||
0.000063 0.008864 -0.000035 0.004112 -0.000035 0.008864 -0.096170 0.000191
|
||||
0.001904 0.000063 0.008864 -0.000035 0.004112 -0.000035 0.008864 -0.000002
|
||||
0.001904 0.000191 0.000063 0.008864 -0.000035 0.004112 -0.000035 0.008864
|
||||
|
||||
0.008864 -0.000715 0.001626 -0.000035 0.002809 0.000742 0.000191 -0.074278
|
||||
0.000068 0.008864 -0.000715 0.001626 -0.000035 0.002809 0.000742 0.001904
|
||||
-0.000600 0.003140 0.008864 -0.000715 0.001626 -0.000035 0.002809 0.000742
|
||||
|
||||
-0.000035 0.001626 -0.000715 0.008864 0.000742 0.002809 0.001904 0.000068
|
||||
-0.074278 -0.000035 0.001626 -0.000715 0.008864 0.000742 0.002809 0.000191
|
||||
0.003140 -0.000600 -0.000035 0.001626 -0.000715 0.008864 0.000742 0.002809
|
||||
|
||||
0.004112 -0.000035 0.008864 0.000063 0.008864 -0.000035 0.000063 0.008864
|
||||
-0.000035 -0.096170 0.000191 0.001904 -0.000002 0.001904 0.000191 0.004112
|
||||
-0.000035 0.008864 0.004112 -0.000035 0.008864 0.000063 0.008864 -0.000035
|
||||
|
||||
-0.000035 0.002809 0.000742 0.008864 -0.000715 0.001626 0.008864 -0.000715
|
||||
0.001626 0.000191 -0.074278 0.000068 0.001904 -0.000600 0.003140 -0.000035
|
||||
0.002809 0.000742 -0.000035 0.002809 0.000742 0.008864 -0.000715 0.001626
|
||||
|
||||
0.008864 0.000742 0.002809 -0.000035 0.001626 -0.000715 -0.000035 0.001626
|
||||
-0.000715 0.001904 0.000068 -0.074278 0.000191 0.003140 -0.000600 0.008864
|
||||
0.000742 0.002809 0.008864 0.000742 0.002809 -0.000035 0.001626 -0.000715
|
||||
|
||||
0.000063 0.008864 -0.000035 0.004112 -0.000035 0.008864 0.004112 -0.000035
|
||||
0.008864 -0.000002 0.001904 0.000191 -0.096170 0.000191 0.001904 0.000063
|
||||
0.008864 -0.000035 0.000063 0.008864 -0.000035 0.004112 -0.000035 0.008864
|
||||
|
||||
0.008864 -0.000715 0.001626 -0.000035 0.002809 0.000742 -0.000035 0.002809
|
||||
0.000742 0.001904 -0.000600 0.003140 0.000191 -0.074278 0.000068 0.008864
|
||||
-0.000715 0.001626 0.008864 -0.000715 0.001626 -0.000035 0.002809 0.000742
|
||||
|
||||
-0.000035 0.001626 -0.000715 0.008864 0.000742 0.002809 0.008864 0.000742
|
||||
0.002809 0.000191 0.003140 -0.000600 0.001904 0.000068 -0.074278 -0.000035
|
||||
0.001626 -0.000715 -0.000035 0.001626 -0.000715 0.008864 0.000742 0.002809
|
||||
|
||||
0.004112 -0.000035 0.008864 0.000063 0.008864 -0.000035 -0.000002 0.001904
|
||||
0.000191 0.004112 -0.000035 0.008864 0.000063 0.008864 -0.000035 -0.096170
|
||||
0.000191 0.001904 0.004112 -0.000035 0.008864 0.000063 0.008864 -0.000035
|
||||
|
||||
-0.000035 0.002809 0.000742 0.008864 -0.000715 0.001626 0.001904 -0.000600
|
||||
0.003140 -0.000035 0.002809 0.000742 0.008864 -0.000715 0.001626 0.000191
|
||||
-0.074278 0.000068 -0.000035 0.002809 0.000742 0.008864 -0.000715 0.001626
|
||||
|
||||
0.008864 0.000742 0.002809 -0.000035 0.001626 -0.000715 0.000191 0.003140
|
||||
-0.000600 0.008864 0.000742 0.002809 -0.000035 0.001626 -0.000715 0.001904
|
||||
0.000068 -0.074278 0.008864 0.000742 0.002809 -0.000035 0.001626 -0.000715
|
||||
|
||||
0.004112 -0.000035 0.008864 -0.000002 0.001904 0.000191 0.000063 0.008864
|
||||
-0.000035 0.004112 -0.000035 0.008864 0.000063 0.008864 -0.000035 0.004112
|
||||
-0.000035 0.008864 -0.096170 0.000191 0.001904 0.000063 0.008864 -0.000035
|
||||
|
||||
-0.000035 0.002809 0.000742 0.001904 -0.000600 0.003140 0.008864 -0.000715
|
||||
0.001626 -0.000035 0.002809 0.000742 0.008864 -0.000715 0.001626 -0.000035
|
||||
0.002809 0.000742 0.000191 -0.074278 0.000068 0.008864 -0.000715 0.001626
|
||||
|
||||
0.008864 0.000742 0.002809 0.000191 0.003140 -0.000600 -0.000035 0.001626
|
||||
-0.000715 0.008864 0.000742 0.002809 -0.000035 0.001626 -0.000715 0.008864
|
||||
0.000742 0.002809 0.001904 0.000068 -0.074278 -0.000035 0.001626 -0.000715
|
||||
|
||||
-0.000002 0.001904 0.000191 0.004112 -0.000035 0.008864 0.004112 -0.000035
|
||||
0.008864 0.000063 0.008864 -0.000035 0.004112 -0.000035 0.008864 0.000063
|
||||
0.008864 -0.000035 0.000063 0.008864 -0.000035 -0.096170 0.000191 0.001904
|
||||
|
||||
0.001904 -0.000600 0.003140 -0.000035 0.002809 0.000742 -0.000035 0.002809
|
||||
0.000742 0.008864 -0.000715 0.001626 -0.000035 0.002809 0.000742 0.008864
|
||||
-0.000715 0.001626 0.008864 -0.000715 0.001626 0.000191 -0.074278 0.000068
|
||||
|
||||
0.000191 0.003140 -0.000600 0.008864 0.000742 0.002809 0.008864 0.000742
|
||||
0.002809 -0.000035 0.001626 -0.000715 0.008864 0.000742 0.002809 -0.000035
|
||||
0.001626 -0.000715 -0.000035 0.001626 -0.000715 0.001904 0.000068 -0.074278
|
||||
|
||||
|
||||
chi0^{-1} matrix :
|
||||
-4.151734 -0.082226 -1.846012 -0.105087 -2.014524 -0.081053 -0.105087 -2.014524
|
||||
-0.081053 -2.328464 -0.081053 -2.014524 -0.105087 -2.014524 -0.081053 -2.328464
|
||||
-0.081053 -2.014524 -2.328464 -0.081053 -2.014524 -0.102684 -1.846012 -0.082226
|
||||
|
||||
-0.082226 -5.837391 -0.063794 -2.014524 -0.065289 -1.529437 -2.014524 -0.065289
|
||||
-1.529437 -0.081053 -1.447592 -0.062847 -2.014524 -0.065289 -1.529437 -0.081053
|
||||
-1.447592 -0.062847 -0.081053 -1.447592 -0.062847 -1.846012 -0.061325 -2.080738
|
||||
|
||||
-1.846012 -0.063794 -5.837391 -0.081053 -1.529437 -0.065289 -0.081053 -1.529437
|
||||
-0.065289 -2.014524 -0.062847 -1.447592 -0.081053 -1.529437 -0.065289 -2.014524
|
||||
-0.062847 -1.447592 -2.014524 -0.062847 -1.447592 -0.082226 -2.080738 -0.061325
|
||||
|
||||
-0.105087 -2.014524 -0.081053 -4.151734 -0.082226 -1.846012 -2.328464 -0.081053
|
||||
-2.014524 -0.105087 -2.014524 -0.081053 -2.328464 -0.081053 -2.014524 -0.105087
|
||||
-2.014524 -0.081053 -0.102684 -1.846012 -0.082226 -2.328464 -0.081053 -2.014524
|
||||
|
||||
-2.014524 -0.065289 -1.529437 -0.082226 -5.837391 -0.063794 -0.081053 -1.447592
|
||||
-0.062847 -2.014524 -0.065289 -1.529437 -0.081053 -1.447592 -0.062847 -2.014524
|
||||
-0.065289 -1.529437 -1.846012 -0.061325 -2.080738 -0.081053 -1.447592 -0.062847
|
||||
|
||||
-0.081053 -1.529437 -0.065289 -1.846012 -0.063794 -5.837391 -2.014524 -0.062847
|
||||
-1.447592 -0.081053 -1.529437 -0.065289 -2.014524 -0.062847 -1.447592 -0.081053
|
||||
-1.529437 -0.065289 -0.082226 -2.080738 -0.061325 -2.014524 -0.062847 -1.447592
|
||||
|
||||
-0.105087 -2.014524 -0.081053 -2.328464 -0.081053 -2.014524 -4.151734 -0.082226
|
||||
-1.846012 -0.105087 -2.014524 -0.081053 -2.328464 -0.081053 -2.014524 -0.102684
|
||||
-1.846012 -0.082226 -0.105087 -2.014524 -0.081053 -2.328464 -0.081053 -2.014524
|
||||
|
||||
-2.014524 -0.065289 -1.529437 -0.081053 -1.447592 -0.062847 -0.082226 -5.837391
|
||||
-0.063794 -2.014524 -0.065289 -1.529437 -0.081053 -1.447592 -0.062847 -1.846012
|
||||
-0.061325 -2.080738 -2.014524 -0.065289 -1.529437 -0.081053 -1.447592 -0.062847
|
||||
|
||||
-0.081053 -1.529437 -0.065289 -2.014524 -0.062847 -1.447592 -1.846012 -0.063794
|
||||
-5.837391 -0.081053 -1.529437 -0.065289 -2.014524 -0.062847 -1.447592 -0.082226
|
||||
-2.080738 -0.061325 -0.081053 -1.529437 -0.065289 -2.014524 -0.062847 -1.447592
|
||||
|
||||
-2.328464 -0.081053 -2.014524 -0.105087 -2.014524 -0.081053 -0.105087 -2.014524
|
||||
-0.081053 -4.151734 -0.082226 -1.846012 -0.102684 -1.846012 -0.082226 -2.328464
|
||||
-0.081053 -2.014524 -2.328464 -0.081053 -2.014524 -0.105087 -2.014524 -0.081053
|
||||
|
||||
-0.081053 -1.447592 -0.062847 -2.014524 -0.065289 -1.529437 -2.014524 -0.065289
|
||||
-1.529437 -0.082226 -5.837391 -0.063794 -1.846012 -0.061325 -2.080738 -0.081053
|
||||
-1.447592 -0.062847 -0.081053 -1.447592 -0.062847 -2.014524 -0.065289 -1.529437
|
||||
|
||||
-2.014524 -0.062847 -1.447592 -0.081053 -1.529437 -0.065289 -0.081053 -1.529437
|
||||
-0.065289 -1.846012 -0.063794 -5.837391 -0.082226 -2.080738 -0.061325 -2.014524
|
||||
-0.062847 -1.447592 -2.014524 -0.062847 -1.447592 -0.081053 -1.529437 -0.065289
|
||||
|
||||
-0.105087 -2.014524 -0.081053 -2.328464 -0.081053 -2.014524 -2.328464 -0.081053
|
||||
-2.014524 -0.102684 -1.846012 -0.082226 -4.151734 -0.082226 -1.846012 -0.105087
|
||||
-2.014524 -0.081053 -0.105087 -2.014524 -0.081053 -2.328464 -0.081053 -2.014524
|
||||
|
||||
-2.014524 -0.065289 -1.529437 -0.081053 -1.447592 -0.062847 -0.081053 -1.447592
|
||||
-0.062847 -1.846012 -0.061325 -2.080738 -0.082226 -5.837391 -0.063794 -2.014524
|
||||
-0.065289 -1.529437 -2.014524 -0.065289 -1.529437 -0.081053 -1.447592 -0.062847
|
||||
|
||||
-0.081053 -1.529437 -0.065289 -2.014524 -0.062847 -1.447592 -2.014524 -0.062847
|
||||
-1.447592 -0.082226 -2.080738 -0.061325 -1.846012 -0.063794 -5.837391 -0.081053
|
||||
-1.529437 -0.065289 -0.081053 -1.529437 -0.065289 -2.014524 -0.062847 -1.447592
|
||||
|
||||
-2.328464 -0.081053 -2.014524 -0.105087 -2.014524 -0.081053 -0.102684 -1.846012
|
||||
-0.082226 -2.328464 -0.081053 -2.014524 -0.105087 -2.014524 -0.081053 -4.151734
|
||||
-0.082226 -1.846012 -2.328464 -0.081053 -2.014524 -0.105087 -2.014524 -0.081053
|
||||
|
||||
-0.081053 -1.447592 -0.062847 -2.014524 -0.065289 -1.529437 -1.846012 -0.061325
|
||||
-2.080738 -0.081053 -1.447592 -0.062847 -2.014524 -0.065289 -1.529437 -0.082226
|
||||
-5.837391 -0.063794 -0.081053 -1.447592 -0.062847 -2.014524 -0.065289 -1.529437
|
||||
|
||||
-2.014524 -0.062847 -1.447592 -0.081053 -1.529437 -0.065289 -0.082226 -2.080738
|
||||
-0.061325 -2.014524 -0.062847 -1.447592 -0.081053 -1.529437 -0.065289 -1.846012
|
||||
-0.063794 -5.837391 -2.014524 -0.062847 -1.447592 -0.081053 -1.529437 -0.065289
|
||||
|
||||
-2.328464 -0.081053 -2.014524 -0.102684 -1.846012 -0.082226 -0.105087 -2.014524
|
||||
-0.081053 -2.328464 -0.081053 -2.014524 -0.105087 -2.014524 -0.081053 -2.328464
|
||||
-0.081053 -2.014524 -4.151734 -0.082226 -1.846012 -0.105087 -2.014524 -0.081053
|
||||
|
||||
-0.081053 -1.447592 -0.062847 -1.846012 -0.061325 -2.080738 -2.014524 -0.065289
|
||||
-1.529437 -0.081053 -1.447592 -0.062847 -2.014524 -0.065289 -1.529437 -0.081053
|
||||
-1.447592 -0.062847 -0.082226 -5.837391 -0.063794 -2.014524 -0.065289 -1.529437
|
||||
|
||||
-2.014524 -0.062847 -1.447592 -0.082226 -2.080738 -0.061325 -0.081053 -1.529437
|
||||
-0.065289 -2.014524 -0.062847 -1.447592 -0.081053 -1.529437 -0.065289 -2.014524
|
||||
-0.062847 -1.447592 -1.846012 -0.063794 -5.837391 -0.081053 -1.529437 -0.065289
|
||||
|
||||
-0.102684 -1.846012 -0.082226 -2.328464 -0.081053 -2.014524 -2.328464 -0.081053
|
||||
-2.014524 -0.105087 -2.014524 -0.081053 -2.328464 -0.081053 -2.014524 -0.105087
|
||||
-2.014524 -0.081053 -0.105087 -2.014524 -0.081053 -4.151734 -0.082226 -1.846012
|
||||
|
||||
-1.846012 -0.061325 -2.080738 -0.081053 -1.447592 -0.062847 -0.081053 -1.447592
|
||||
-0.062847 -2.014524 -0.065289 -1.529437 -0.081053 -1.447592 -0.062847 -2.014524
|
||||
-0.065289 -1.529437 -2.014524 -0.065289 -1.529437 -0.082226 -5.837391 -0.063794
|
||||
|
||||
-0.082226 -2.080738 -0.061325 -2.014524 -0.062847 -1.447592 -2.014524 -0.062847
|
||||
-1.447592 -0.081053 -1.529437 -0.065289 -2.014524 -0.062847 -1.447592 -0.081053
|
||||
-1.529437 -0.065289 -0.081053 -1.529437 -0.065289 -1.846012 -0.063794 -5.837391
|
||||
|
||||
|
||||
chi^{-1} matrix :
|
||||
-12.059969 -0.024006 -1.511456 -0.015194 -2.442057 0.014556 -0.015194 -2.442057
|
||||
0.014556 -1.958759 0.014556 -2.442057 -0.015194 -2.442057 0.014556 -1.958759
|
||||
0.014556 -2.442057 -1.958759 0.014556 -2.442057 0.000829 -1.511456 -0.024006
|
||||
|
||||
-0.024006 -14.748431 -0.001807 -2.442057 0.142363 -1.465052 -2.442057 0.142363
|
||||
-1.465052 0.014556 -1.684238 -0.121600 -2.442057 0.142363 -1.465052 0.014556
|
||||
-1.684238 -0.121600 0.014556 -1.684238 -0.121600 -1.511456 0.134471 -1.805401
|
||||
|
||||
-1.511456 -0.001807 -14.748431 0.014556 -1.465052 0.142363 0.014556 -1.465052
|
||||
0.142363 -2.442057 -0.121600 -1.684238 0.014556 -1.465052 0.142363 -2.442057
|
||||
-0.121600 -1.684238 -2.442057 -0.121600 -1.684238 -0.024006 -1.805401 0.134471
|
||||
|
||||
-0.015194 -2.442057 0.014556 -12.059969 -0.024006 -1.511456 -1.958759 0.014556
|
||||
-2.442057 -0.015194 -2.442057 0.014556 -1.958759 0.014556 -2.442057 -0.015194
|
||||
-2.442057 0.014556 0.000829 -1.511456 -0.024006 -1.958759 0.014556 -2.442057
|
||||
|
||||
-2.442057 0.142363 -1.465052 -0.024006 -14.748431 -0.001807 0.014556 -1.684238
|
||||
-0.121600 -2.442057 0.142363 -1.465052 0.014556 -1.684238 -0.121600 -2.442057
|
||||
0.142363 -1.465052 -1.511456 0.134471 -1.805401 0.014556 -1.684238 -0.121600
|
||||
|
||||
0.014556 -1.465052 0.142363 -1.511456 -0.001807 -14.748431 -2.442057 -0.121600
|
||||
-1.684238 0.014556 -1.465052 0.142363 -2.442057 -0.121600 -1.684238 0.014556
|
||||
-1.465052 0.142363 -0.024006 -1.805401 0.134471 -2.442057 -0.121600 -1.684238
|
||||
|
||||
-0.015194 -2.442057 0.014556 -1.958759 0.014556 -2.442057 -12.059969 -0.024006
|
||||
-1.511456 -0.015194 -2.442057 0.014556 -1.958759 0.014556 -2.442057 0.000829
|
||||
-1.511456 -0.024006 -0.015194 -2.442057 0.014556 -1.958759 0.014556 -2.442057
|
||||
|
||||
-2.442057 0.142363 -1.465052 0.014556 -1.684238 -0.121600 -0.024006 -14.748431
|
||||
-0.001807 -2.442057 0.142363 -1.465052 0.014556 -1.684238 -0.121600 -1.511456
|
||||
0.134471 -1.805401 -2.442057 0.142363 -1.465052 0.014556 -1.684238 -0.121600
|
||||
|
||||
0.014556 -1.465052 0.142363 -2.442057 -0.121600 -1.684238 -1.511456 -0.001807
|
||||
-14.748431 0.014556 -1.465052 0.142363 -2.442057 -0.121600 -1.684238 -0.024006
|
||||
-1.805401 0.134471 0.014556 -1.465052 0.142363 -2.442057 -0.121600 -1.684238
|
||||
|
||||
-1.958759 0.014556 -2.442057 -0.015194 -2.442057 0.014556 -0.015194 -2.442057
|
||||
0.014556 -12.059969 -0.024006 -1.511456 0.000829 -1.511456 -0.024006 -1.958759
|
||||
0.014556 -2.442057 -1.958759 0.014556 -2.442057 -0.015194 -2.442057 0.014556
|
||||
|
||||
0.014556 -1.684238 -0.121600 -2.442057 0.142363 -1.465052 -2.442057 0.142363
|
||||
-1.465052 -0.024006 -14.748431 -0.001807 -1.511456 0.134471 -1.805401 0.014556
|
||||
-1.684238 -0.121600 0.014556 -1.684238 -0.121600 -2.442057 0.142363 -1.465052
|
||||
|
||||
-2.442057 -0.121600 -1.684238 0.014556 -1.465052 0.142363 0.014556 -1.465052
|
||||
0.142363 -1.511456 -0.001807 -14.748431 -0.024006 -1.805401 0.134471 -2.442057
|
||||
-0.121600 -1.684238 -2.442057 -0.121600 -1.684238 0.014556 -1.465052 0.142363
|
||||
|
||||
-0.015194 -2.442057 0.014556 -1.958759 0.014556 -2.442057 -1.958759 0.014556
|
||||
-2.442057 0.000829 -1.511456 -0.024006 -12.059969 -0.024006 -1.511456 -0.015194
|
||||
-2.442057 0.014556 -0.015194 -2.442057 0.014556 -1.958759 0.014556 -2.442057
|
||||
|
||||
-2.442057 0.142363 -1.465052 0.014556 -1.684238 -0.121600 0.014556 -1.684238
|
||||
-0.121600 -1.511456 0.134471 -1.805401 -0.024006 -14.748431 -0.001807 -2.442057
|
||||
0.142363 -1.465052 -2.442057 0.142363 -1.465052 0.014556 -1.684238 -0.121600
|
||||
|
||||
0.014556 -1.465052 0.142363 -2.442057 -0.121600 -1.684238 -2.442057 -0.121600
|
||||
-1.684238 -0.024006 -1.805401 0.134471 -1.511456 -0.001807 -14.748431 0.014556
|
||||
-1.465052 0.142363 0.014556 -1.465052 0.142363 -2.442057 -0.121600 -1.684238
|
||||
|
||||
-1.958759 0.014556 -2.442057 -0.015194 -2.442057 0.014556 0.000829 -1.511456
|
||||
-0.024006 -1.958759 0.014556 -2.442057 -0.015194 -2.442057 0.014556 -12.059969
|
||||
-0.024006 -1.511456 -1.958759 0.014556 -2.442057 -0.015194 -2.442057 0.014556
|
||||
|
||||
0.014556 -1.684238 -0.121600 -2.442057 0.142363 -1.465052 -1.511456 0.134471
|
||||
-1.805401 0.014556 -1.684238 -0.121600 -2.442057 0.142363 -1.465052 -0.024006
|
||||
-14.748431 -0.001807 0.014556 -1.684238 -0.121600 -2.442057 0.142363 -1.465052
|
||||
|
||||
-2.442057 -0.121600 -1.684238 0.014556 -1.465052 0.142363 -0.024006 -1.805401
|
||||
0.134471 -2.442057 -0.121600 -1.684238 0.014556 -1.465052 0.142363 -1.511456
|
||||
-0.001807 -14.748431 -2.442057 -0.121600 -1.684238 0.014556 -1.465052 0.142363
|
||||
|
||||
-1.958759 0.014556 -2.442057 0.000829 -1.511456 -0.024006 -0.015194 -2.442057
|
||||
0.014556 -1.958759 0.014556 -2.442057 -0.015194 -2.442057 0.014556 -1.958759
|
||||
0.014556 -2.442057 -12.059969 -0.024006 -1.511456 -0.015194 -2.442057 0.014556
|
||||
|
||||
0.014556 -1.684238 -0.121600 -1.511456 0.134471 -1.805401 -2.442057 0.142363
|
||||
-1.465052 0.014556 -1.684238 -0.121600 -2.442057 0.142363 -1.465052 0.014556
|
||||
-1.684238 -0.121600 -0.024006 -14.748431 -0.001807 -2.442057 0.142363 -1.465052
|
||||
|
||||
-2.442057 -0.121600 -1.684238 -0.024006 -1.805401 0.134471 0.014556 -1.465052
|
||||
0.142363 -2.442057 -0.121600 -1.684238 0.014556 -1.465052 0.142363 -2.442057
|
||||
-0.121600 -1.684238 -1.511456 -0.001807 -14.748431 0.014556 -1.465052 0.142363
|
||||
|
||||
0.000829 -1.511456 -0.024006 -1.958759 0.014556 -2.442057 -1.958759 0.014556
|
||||
-2.442057 -0.015194 -2.442057 0.014556 -1.958759 0.014556 -2.442057 -0.015194
|
||||
-2.442057 0.014556 -0.015194 -2.442057 0.014556 -12.059969 -0.024006 -1.511456
|
||||
|
||||
-1.511456 0.134471 -1.805401 0.014556 -1.684238 -0.121600 0.014556 -1.684238
|
||||
-0.121600 -2.442057 0.142363 -1.465052 0.014556 -1.684238 -0.121600 -2.442057
|
||||
0.142363 -1.465052 -2.442057 0.142363 -1.465052 -0.024006 -14.748431 -0.001807
|
||||
|
||||
-0.024006 -1.805401 0.134471 -2.442057 -0.121600 -1.684238 -2.442057 -0.121600
|
||||
-1.684238 0.014556 -1.465052 0.142363 -2.442057 -0.121600 -1.684238 0.014556
|
||||
-1.465052 0.142363 0.014556 -1.465052 0.142363 -1.511456 -0.001807 -14.748431
|
||||
|
||||
|
||||
Hubbard matrix :
|
||||
7.908234 -0.058221 -0.334557 -0.089894 0.427533 -0.095609 -0.089894 0.427533
|
||||
-0.095609 -0.369705 -0.095609 0.427533 -0.089894 0.427533 -0.095609 -0.369705
|
||||
-0.095609 0.427533 -0.369705 -0.095609 0.427533 -0.103513 -0.334557 -0.058221
|
||||
|
||||
-0.058221 8.911041 -0.061988 0.427533 -0.207652 -0.064385 0.427533 -0.207652
|
||||
-0.064385 -0.095609 0.236646 0.058752 0.427533 -0.207652 -0.064385 -0.095609
|
||||
0.236646 0.058752 -0.095609 0.236646 0.058752 -0.334557 -0.195796 -0.275337
|
||||
|
||||
-0.334557 -0.061988 8.911041 -0.095609 -0.064385 -0.207652 -0.095609 -0.064385
|
||||
-0.207652 0.427533 0.058752 0.236646 -0.095609 -0.064385 -0.207652 0.427533
|
||||
0.058752 0.236646 0.427533 0.058752 0.236646 -0.058221 -0.275337 -0.195796
|
||||
|
||||
-0.089894 0.427533 -0.095609 7.908234 -0.058221 -0.334557 -0.369705 -0.095609
|
||||
0.427533 -0.089894 0.427533 -0.095609 -0.369705 -0.095609 0.427533 -0.089894
|
||||
0.427533 -0.095609 -0.103513 -0.334557 -0.058221 -0.369705 -0.095609 0.427533
|
||||
|
||||
0.427533 -0.207652 -0.064385 -0.058221 8.911041 -0.061988 -0.095609 0.236646
|
||||
0.058752 0.427533 -0.207652 -0.064385 -0.095609 0.236646 0.058752 0.427533
|
||||
-0.207652 -0.064385 -0.334557 -0.195796 -0.275337 -0.095609 0.236646 0.058752
|
||||
|
||||
-0.095609 -0.064385 -0.207652 -0.334557 -0.061988 8.911041 0.427533 0.058752
|
||||
0.236646 -0.095609 -0.064385 -0.207652 0.427533 0.058752 0.236646 -0.095609
|
||||
-0.064385 -0.207652 -0.058221 -0.275337 -0.195796 0.427533 0.058752 0.236646
|
||||
|
||||
-0.089894 0.427533 -0.095609 -0.369705 -0.095609 0.427533 7.908234 -0.058221
|
||||
-0.334557 -0.089894 0.427533 -0.095609 -0.369705 -0.095609 0.427533 -0.103513
|
||||
-0.334557 -0.058221 -0.089894 0.427533 -0.095609 -0.369705 -0.095609 0.427533
|
||||
|
||||
0.427533 -0.207652 -0.064385 -0.095609 0.236646 0.058752 -0.058221 8.911041
|
||||
-0.061988 0.427533 -0.207652 -0.064385 -0.095609 0.236646 0.058752 -0.334557
|
||||
-0.195796 -0.275337 0.427533 -0.207652 -0.064385 -0.095609 0.236646 0.058752
|
||||
|
||||
-0.095609 -0.064385 -0.207652 0.427533 0.058752 0.236646 -0.334557 -0.061988
|
||||
8.911041 -0.095609 -0.064385 -0.207652 0.427533 0.058752 0.236646 -0.058221
|
||||
-0.275337 -0.195796 -0.095609 -0.064385 -0.207652 0.427533 0.058752 0.236646
|
||||
|
||||
-0.369705 -0.095609 0.427533 -0.089894 0.427533 -0.095609 -0.089894 0.427533
|
||||
-0.095609 7.908234 -0.058221 -0.334557 -0.103513 -0.334557 -0.058221 -0.369705
|
||||
-0.095609 0.427533 -0.369705 -0.095609 0.427533 -0.089894 0.427533 -0.095609
|
||||
|
||||
-0.095609 0.236646 0.058752 0.427533 -0.207652 -0.064385 0.427533 -0.207652
|
||||
-0.064385 -0.058221 8.911041 -0.061988 -0.334557 -0.195796 -0.275337 -0.095609
|
||||
0.236646 0.058752 -0.095609 0.236646 0.058752 0.427533 -0.207652 -0.064385
|
||||
|
||||
0.427533 0.058752 0.236646 -0.095609 -0.064385 -0.207652 -0.095609 -0.064385
|
||||
-0.207652 -0.334557 -0.061988 8.911041 -0.058221 -0.275337 -0.195796 0.427533
|
||||
0.058752 0.236646 0.427533 0.058752 0.236646 -0.095609 -0.064385 -0.207652
|
||||
|
||||
-0.089894 0.427533 -0.095609 -0.369705 -0.095609 0.427533 -0.369705 -0.095609
|
||||
0.427533 -0.103513 -0.334557 -0.058221 7.908234 -0.058221 -0.334557 -0.089894
|
||||
0.427533 -0.095609 -0.089894 0.427533 -0.095609 -0.369705 -0.095609 0.427533
|
||||
|
||||
0.427533 -0.207652 -0.064385 -0.095609 0.236646 0.058752 -0.095609 0.236646
|
||||
0.058752 -0.334557 -0.195796 -0.275337 -0.058221 8.911041 -0.061988 0.427533
|
||||
-0.207652 -0.064385 0.427533 -0.207652 -0.064385 -0.095609 0.236646 0.058752
|
||||
|
||||
-0.095609 -0.064385 -0.207652 0.427533 0.058752 0.236646 0.427533 0.058752
|
||||
0.236646 -0.058221 -0.275337 -0.195796 -0.334557 -0.061988 8.911041 -0.095609
|
||||
-0.064385 -0.207652 -0.095609 -0.064385 -0.207652 0.427533 0.058752 0.236646
|
||||
|
||||
-0.369705 -0.095609 0.427533 -0.089894 0.427533 -0.095609 -0.103513 -0.334557
|
||||
-0.058221 -0.369705 -0.095609 0.427533 -0.089894 0.427533 -0.095609 7.908234
|
||||
-0.058221 -0.334557 -0.369705 -0.095609 0.427533 -0.089894 0.427533 -0.095609
|
||||
|
||||
-0.095609 0.236646 0.058752 0.427533 -0.207652 -0.064385 -0.334557 -0.195796
|
||||
-0.275337 -0.095609 0.236646 0.058752 0.427533 -0.207652 -0.064385 -0.058221
|
||||
8.911041 -0.061988 -0.095609 0.236646 0.058752 0.427533 -0.207652 -0.064385
|
||||
|
||||
0.427533 0.058752 0.236646 -0.095609 -0.064385 -0.207652 -0.058221 -0.275337
|
||||
-0.195796 0.427533 0.058752 0.236646 -0.095609 -0.064385 -0.207652 -0.334557
|
||||
-0.061988 8.911041 0.427533 0.058752 0.236646 -0.095609 -0.064385 -0.207652
|
||||
|
||||
-0.369705 -0.095609 0.427533 -0.103513 -0.334557 -0.058221 -0.089894 0.427533
|
||||
-0.095609 -0.369705 -0.095609 0.427533 -0.089894 0.427533 -0.095609 -0.369705
|
||||
-0.095609 0.427533 7.908234 -0.058221 -0.334557 -0.089894 0.427533 -0.095609
|
||||
|
||||
-0.095609 0.236646 0.058752 -0.334557 -0.195796 -0.275337 0.427533 -0.207652
|
||||
-0.064385 -0.095609 0.236646 0.058752 0.427533 -0.207652 -0.064385 -0.095609
|
||||
0.236646 0.058752 -0.058221 8.911041 -0.061988 0.427533 -0.207652 -0.064385
|
||||
|
||||
0.427533 0.058752 0.236646 -0.058221 -0.275337 -0.195796 -0.095609 -0.064385
|
||||
-0.207652 0.427533 0.058752 0.236646 -0.095609 -0.064385 -0.207652 0.427533
|
||||
0.058752 0.236646 -0.334557 -0.061988 8.911041 -0.095609 -0.064385 -0.207652
|
||||
|
||||
-0.103513 -0.334557 -0.058221 -0.369705 -0.095609 0.427533 -0.369705 -0.095609
|
||||
0.427533 -0.089894 0.427533 -0.095609 -0.369705 -0.095609 0.427533 -0.089894
|
||||
0.427533 -0.095609 -0.089894 0.427533 -0.095609 7.908234 -0.058221 -0.334557
|
||||
|
||||
-0.334557 -0.195796 -0.275337 -0.095609 0.236646 0.058752 -0.095609 0.236646
|
||||
0.058752 0.427533 -0.207652 -0.064385 -0.095609 0.236646 0.058752 0.427533
|
||||
-0.207652 -0.064385 0.427533 -0.207652 -0.064385 -0.058221 8.911041 -0.061988
|
||||
|
||||
-0.058221 -0.275337 -0.195796 0.427533 0.058752 0.236646 0.427533 0.058752
|
||||
0.236646 -0.095609 -0.064385 -0.207652 0.427533 0.058752 0.236646 -0.095609
|
||||
-0.064385 -0.207652 -0.095609 -0.064385 -0.207652 -0.334557 -0.061988 8.911041
|
||||
|
||||
|
|
@ -0,0 +1,8 @@
|
|||
&inputhp
|
||||
prefix = 'LiCoO2',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
perturb_only_atom(1) = .true.
|
||||
iverbosity = 2
|
||||
/
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,8 @@
|
|||
&inputhp
|
||||
prefix = 'LiCoO2',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
perturb_only_atom(2) = .true.
|
||||
iverbosity = 2
|
||||
/
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,8 @@
|
|||
&inputhp
|
||||
prefix = 'LiCoO2',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
collect_chi = .true.
|
||||
iverbosity = 2
|
||||
/
|
||||
|
|
@ -0,0 +1,102 @@
|
|||
|
||||
Program HP v.6.3 starts on 29Aug2018 at 13:36:53
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 8 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 8
|
||||
|
||||
=--------------------------------------------------------------------------=
|
||||
|
||||
Calculation of Hubbard parameters from DFPT; please cite this program as
|
||||
|
||||
I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)
|
||||
|
||||
=--------------------------------------------------------------------------=
|
||||
|
||||
Reading data from directory:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/LiCoO2.save/
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
Message from routine read_upf::
|
||||
Pseudo file /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF has been successfully fixed on the fly.
|
||||
To avoid this message in the future you can permanently fix
|
||||
your pseudo files following instructions given in:
|
||||
https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md
|
||||
file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 189 94 28 3658 1285 218
|
||||
Max 190 95 29 3660 1286 219
|
||||
Sum 1517 755 229 29271 10281 1749
|
||||
|
||||
|
||||
Check: negative/imaginary core charge= -0.000017 0.000000
|
||||
--- in v_hubbard ---
|
||||
Hubbard energy 0.0000
|
||||
-------
|
||||
|
||||
|
||||
bravais-lattice index = 5
|
||||
lattice parameter (alat) = 9.3705 (a.u.)
|
||||
unit-cell volume = 217.1091 (a.u.)^3
|
||||
number of atoms/cell = 4
|
||||
number of atomic types = 3
|
||||
kinetic-energy cut-off = 50.00 (Ry)
|
||||
charge density cut-off = 400.00 (Ry)
|
||||
conv. thresh. for NSCF = 1.0E-11
|
||||
conv. thresh. for chi = 1.0E-08
|
||||
Input Hubbard parameters (in eV):
|
||||
U ( 1) = 1.00000E-08
|
||||
U ( 2) = 1.00000E-08
|
||||
|
||||
celldm(1) = 9.37050 celldm(2) = 0.00000 celldm(3) = 0.00000
|
||||
celldm(4) = 0.83874 celldm(5) = 0.00000 celldm(6) = 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 0.2840 -0.1639 0.9447 )
|
||||
a(2) = ( 0.0000 0.3279 0.9447 )
|
||||
a(3) = ( -0.2840 -0.1639 0.9447 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.7608 -1.0166 0.3528 )
|
||||
b(2) = ( 0.0000 2.0333 0.3528 )
|
||||
b(3) = ( -1.7608 -1.0166 0.3528 )
|
||||
|
||||
Atoms inside the unit cell (Cartesian axes):
|
||||
site n. atom mass positions (alat units)
|
||||
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
|
||||
3 O 16.0000 tau( 3) = ( 0.00000 -0.00000 2.09589 )
|
||||
4 Li 7.0000 tau( 4) = ( 0.00000 -0.00000 1.41708 )
|
||||
|
||||
List of 2 atoms which will be perturbed (one at a time):
|
||||
|
||||
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
|
||||
|
||||
Post-processing calculation of Hubbard parameters ...
|
||||
|
||||
|
||||
HP : 0.50s CPU 0.52s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13:36:53 29Aug2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,37 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='LiCoO2'
|
||||
pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/'
|
||||
outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 5,
|
||||
celldm(1) = 9.3705,
|
||||
celldm(4) = 0.83874,
|
||||
nat = 4,
|
||||
ntyp = 3,
|
||||
ecutwfc = 50.0
|
||||
ecutrho = 400.0
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
Hubbard_U(2) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Co 59.0 co_pbesol_v1.2.uspp.F.UPF
|
||||
O 16.0 O.pbesol-n-kjpaw_psl.0.1.UPF
|
||||
Li 7.0 li_pbesol_v1.4.uspp.F.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
Co 0.0000000000 0.0000000000 0.0000000000
|
||||
O 0.2604885000 0.2604885000 0.2604885000
|
||||
O 0.7395115000 0.7395115000 0.7395115000
|
||||
Li 0.5000000000 0.5000000000 0.5000000000
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,166 @@
|
|||
#!/bin/sh
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# check whether ECHO has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw.x and hp.x to calculate"
|
||||
$ECHO "the Hubbard U parameters for Co and O in LiCoO2."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x hp.x"
|
||||
PSEUDO_LIST="co_pbesol_v1.2.uspp.F.UPF O.pbesol-n-kjpaw_psl.0.1.UPF li_pbesol_v1.4.uspp.F.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
$ECHO
|
||||
$ECHO " Pseudopotentials were selected from the SSSP library:"
|
||||
$ECHO " https://www.materialscloud.org/discover/sssp/table/precision\c"
|
||||
$ECHO
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
HP_COMMAND="$PARA_PREFIX $BIN_DIR/hp.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running hp.x as: $HP_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
PREFIX='LiCoO2'
|
||||
|
||||
# 1. The PWscf self-consistent calculation
|
||||
cat > $PREFIX.scf.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='$PREFIX'
|
||||
pseudo_dir = '$PSEUDO_DIR/'
|
||||
outdir='$TMP_DIR/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 5,
|
||||
celldm(1) = 9.3705,
|
||||
celldm(4) = 0.83874,
|
||||
nat = 4,
|
||||
ntyp = 3,
|
||||
ecutwfc = 50.0
|
||||
ecutrho = 400.0
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
Hubbard_U(2) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Co 59.0 co_pbesol_v1.2.uspp.F.UPF
|
||||
O 16.0 O.pbesol-n-kjpaw_psl.0.1.UPF
|
||||
Li 7.0 li_pbesol_v1.4.uspp.F.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
Co 0.0000000000 0.0000000000 0.0000000000
|
||||
O 0.2604885000 0.2604885000 0.2604885000
|
||||
O 0.7395115000 0.7395115000 0.7395115000
|
||||
Li 0.5000000000 0.5000000000 0.5000000000
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
EOF
|
||||
$ECHO " Running the SCF calculation for $PREFIX..."
|
||||
$PW_COMMAND < $PREFIX.scf.in |tee $PREFIX.scf.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# 2. Perform the linear-response calculation: perturb Co
|
||||
cat > $PREFIX.hp.Co.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
perturb_only_atom(1) = .true.
|
||||
iverbosity = 2
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.Co.in |tee $PREFIX.hp.Co.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# 3. Perform the linear-response calculation: perturb O
|
||||
cat > $PREFIX.hp.O.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
perturb_only_atom(2) = .true.
|
||||
iverbosity = 2
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.O.in |tee $PREFIX.hp.O.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# 4. The final collection of the results and calculation of U
|
||||
cat > $PREFIX.hp.final.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
collect_chi = .true.
|
||||
iverbosity = 2
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.final.in |tee $PREFIX.hp.final.out
|
||||
$ECHO " done"
|
||||
|
|
@ -0,0 +1,502 @@
|
|||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
Hubbard U parameters:
|
||||
|
||||
site n. type label spin new_type new_label Hubbard U (eV)
|
||||
1 1 Co 1 1 Co 7.9082
|
||||
2 2 O 1 2 O 8.9110
|
||||
3 2 O 1 2 O 8.9110
|
||||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
|
||||
chi0 matrix :
|
||||
-0.480672 0.000150 0.017107 0.000740 0.035930 0.000054 0.000740 0.035930
|
||||
0.000054 0.071274 0.000054 0.035930 0.000740 0.035930 0.000054 0.071274
|
||||
0.000054 0.035930 0.071274 0.000054 0.035930 0.000055 0.017107 0.000150
|
||||
|
||||
0.000150 -0.231713 0.000062 0.035930 0.000132 0.006453 0.035930 0.000132
|
||||
0.006453 0.000054 0.000380 -0.000050 0.035930 0.000132 0.006453 0.000054
|
||||
0.000380 -0.000050 0.000054 0.000380 -0.000050 0.017107 -0.000089 0.034878
|
||||
|
||||
0.017107 0.000062 -0.231713 0.000054 0.006453 0.000132 0.000054 0.006453
|
||||
0.000132 0.035930 -0.000050 0.000380 0.000054 0.006453 0.000132 0.035930
|
||||
-0.000050 0.000380 0.035930 -0.000050 0.000380 0.000150 0.034878 -0.000089
|
||||
|
||||
0.000740 0.035930 0.000054 -0.480672 0.000150 0.017107 0.071274 0.000054
|
||||
0.035930 0.000740 0.035930 0.000054 0.071274 0.000054 0.035930 0.000740
|
||||
0.035930 0.000054 0.000055 0.017107 0.000150 0.071274 0.000054 0.035930
|
||||
|
||||
0.035930 0.000132 0.006453 0.000150 -0.231713 0.000062 0.000054 0.000380
|
||||
-0.000050 0.035930 0.000132 0.006453 0.000054 0.000380 -0.000050 0.035930
|
||||
0.000132 0.006453 0.017107 -0.000089 0.034878 0.000054 0.000380 -0.000050
|
||||
|
||||
0.000054 0.006453 0.000132 0.017107 0.000062 -0.231713 0.035930 -0.000050
|
||||
0.000380 0.000054 0.006453 0.000132 0.035930 -0.000050 0.000380 0.000054
|
||||
0.006453 0.000132 0.000150 0.034878 -0.000089 0.035930 -0.000050 0.000380
|
||||
|
||||
0.000740 0.035930 0.000054 0.071274 0.000054 0.035930 -0.480672 0.000150
|
||||
0.017107 0.000740 0.035930 0.000054 0.071274 0.000054 0.035930 0.000055
|
||||
0.017107 0.000150 0.000740 0.035930 0.000054 0.071274 0.000054 0.035930
|
||||
|
||||
0.035930 0.000132 0.006453 0.000054 0.000380 -0.000050 0.000150 -0.231713
|
||||
0.000062 0.035930 0.000132 0.006453 0.000054 0.000380 -0.000050 0.017107
|
||||
-0.000089 0.034878 0.035930 0.000132 0.006453 0.000054 0.000380 -0.000050
|
||||
|
||||
0.000054 0.006453 0.000132 0.035930 -0.000050 0.000380 0.017107 0.000062
|
||||
-0.231713 0.000054 0.006453 0.000132 0.035930 -0.000050 0.000380 0.000150
|
||||
0.034878 -0.000089 0.000054 0.006453 0.000132 0.035930 -0.000050 0.000380
|
||||
|
||||
0.071274 0.000054 0.035930 0.000740 0.035930 0.000054 0.000740 0.035930
|
||||
0.000054 -0.480672 0.000150 0.017107 0.000055 0.017107 0.000150 0.071274
|
||||
0.000054 0.035930 0.071274 0.000054 0.035930 0.000740 0.035930 0.000054
|
||||
|
||||
0.000054 0.000380 -0.000050 0.035930 0.000132 0.006453 0.035930 0.000132
|
||||
0.006453 0.000150 -0.231713 0.000062 0.017107 -0.000089 0.034878 0.000054
|
||||
0.000380 -0.000050 0.000054 0.000380 -0.000050 0.035930 0.000132 0.006453
|
||||
|
||||
0.035930 -0.000050 0.000380 0.000054 0.006453 0.000132 0.000054 0.006453
|
||||
0.000132 0.017107 0.000062 -0.231713 0.000150 0.034878 -0.000089 0.035930
|
||||
-0.000050 0.000380 0.035930 -0.000050 0.000380 0.000054 0.006453 0.000132
|
||||
|
||||
0.000740 0.035930 0.000054 0.071274 0.000054 0.035930 0.071274 0.000054
|
||||
0.035930 0.000055 0.017107 0.000150 -0.480672 0.000150 0.017107 0.000740
|
||||
0.035930 0.000054 0.000740 0.035930 0.000054 0.071274 0.000054 0.035930
|
||||
|
||||
0.035930 0.000132 0.006453 0.000054 0.000380 -0.000050 0.000054 0.000380
|
||||
-0.000050 0.017107 -0.000089 0.034878 0.000150 -0.231713 0.000062 0.035930
|
||||
0.000132 0.006453 0.035930 0.000132 0.006453 0.000054 0.000380 -0.000050
|
||||
|
||||
0.000054 0.006453 0.000132 0.035930 -0.000050 0.000380 0.035930 -0.000050
|
||||
0.000380 0.000150 0.034878 -0.000089 0.017107 0.000062 -0.231713 0.000054
|
||||
0.006453 0.000132 0.000054 0.006453 0.000132 0.035930 -0.000050 0.000380
|
||||
|
||||
0.071274 0.000054 0.035930 0.000740 0.035930 0.000054 0.000055 0.017107
|
||||
0.000150 0.071274 0.000054 0.035930 0.000740 0.035930 0.000054 -0.480672
|
||||
0.000150 0.017107 0.071274 0.000054 0.035930 0.000740 0.035930 0.000054
|
||||
|
||||
0.000054 0.000380 -0.000050 0.035930 0.000132 0.006453 0.017107 -0.000089
|
||||
0.034878 0.000054 0.000380 -0.000050 0.035930 0.000132 0.006453 0.000150
|
||||
-0.231713 0.000062 0.000054 0.000380 -0.000050 0.035930 0.000132 0.006453
|
||||
|
||||
0.035930 -0.000050 0.000380 0.000054 0.006453 0.000132 0.000150 0.034878
|
||||
-0.000089 0.035930 -0.000050 0.000380 0.000054 0.006453 0.000132 0.017107
|
||||
0.000062 -0.231713 0.035930 -0.000050 0.000380 0.000054 0.006453 0.000132
|
||||
|
||||
0.071274 0.000054 0.035930 0.000055 0.017107 0.000150 0.000740 0.035930
|
||||
0.000054 0.071274 0.000054 0.035930 0.000740 0.035930 0.000054 0.071274
|
||||
0.000054 0.035930 -0.480672 0.000150 0.017107 0.000740 0.035930 0.000054
|
||||
|
||||
0.000054 0.000380 -0.000050 0.017107 -0.000089 0.034878 0.035930 0.000132
|
||||
0.006453 0.000054 0.000380 -0.000050 0.035930 0.000132 0.006453 0.000054
|
||||
0.000380 -0.000050 0.000150 -0.231713 0.000062 0.035930 0.000132 0.006453
|
||||
|
||||
0.035930 -0.000050 0.000380 0.000150 0.034878 -0.000089 0.000054 0.006453
|
||||
0.000132 0.035930 -0.000050 0.000380 0.000054 0.006453 0.000132 0.035930
|
||||
-0.000050 0.000380 0.017107 0.000062 -0.231713 0.000054 0.006453 0.000132
|
||||
|
||||
0.000055 0.017107 0.000150 0.071274 0.000054 0.035930 0.071274 0.000054
|
||||
0.035930 0.000740 0.035930 0.000054 0.071274 0.000054 0.035930 0.000740
|
||||
0.035930 0.000054 0.000740 0.035930 0.000054 -0.480672 0.000150 0.017107
|
||||
|
||||
0.017107 -0.000089 0.034878 0.000054 0.000380 -0.000050 0.000054 0.000380
|
||||
-0.000050 0.035930 0.000132 0.006453 0.000054 0.000380 -0.000050 0.035930
|
||||
0.000132 0.006453 0.035930 0.000132 0.006453 0.000150 -0.231713 0.000062
|
||||
|
||||
0.000150 0.034878 -0.000089 0.035930 -0.000050 0.000380 0.035930 -0.000050
|
||||
0.000380 0.000054 0.006453 0.000132 0.035930 -0.000050 0.000380 0.000054
|
||||
0.006453 0.000132 0.000054 0.006453 0.000132 0.017107 0.000062 -0.231713
|
||||
|
||||
|
||||
chi matrix :
|
||||
-0.096170 0.000191 0.001904 0.000063 0.008864 -0.000035 0.000063 0.008864
|
||||
-0.000035 0.004112 -0.000035 0.008864 0.000063 0.008864 -0.000035 0.004112
|
||||
-0.000035 0.008864 0.004112 -0.000035 0.008864 -0.000002 0.001904 0.000191
|
||||
|
||||
0.000191 -0.074278 0.000068 0.008864 -0.000715 0.001626 0.008864 -0.000715
|
||||
0.001626 -0.000035 0.002809 0.000742 0.008864 -0.000715 0.001626 -0.000035
|
||||
0.002809 0.000742 -0.000035 0.002809 0.000742 0.001904 -0.000600 0.003140
|
||||
|
||||
0.001904 0.000068 -0.074278 -0.000035 0.001626 -0.000715 -0.000035 0.001626
|
||||
-0.000715 0.008864 0.000742 0.002809 -0.000035 0.001626 -0.000715 0.008864
|
||||
0.000742 0.002809 0.008864 0.000742 0.002809 0.000191 0.003140 -0.000600
|
||||
|
||||
0.000063 0.008864 -0.000035 -0.096170 0.000191 0.001904 0.004112 -0.000035
|
||||
0.008864 0.000063 0.008864 -0.000035 0.004112 -0.000035 0.008864 0.000063
|
||||
0.008864 -0.000035 -0.000002 0.001904 0.000191 0.004112 -0.000035 0.008864
|
||||
|
||||
0.008864 -0.000715 0.001626 0.000191 -0.074278 0.000068 -0.000035 0.002809
|
||||
0.000742 0.008864 -0.000715 0.001626 -0.000035 0.002809 0.000742 0.008864
|
||||
-0.000715 0.001626 0.001904 -0.000600 0.003140 -0.000035 0.002809 0.000742
|
||||
|
||||
-0.000035 0.001626 -0.000715 0.001904 0.000068 -0.074278 0.008864 0.000742
|
||||
0.002809 -0.000035 0.001626 -0.000715 0.008864 0.000742 0.002809 -0.000035
|
||||
0.001626 -0.000715 0.000191 0.003140 -0.000600 0.008864 0.000742 0.002809
|
||||
|
||||
0.000063 0.008864 -0.000035 0.004112 -0.000035 0.008864 -0.096170 0.000191
|
||||
0.001904 0.000063 0.008864 -0.000035 0.004112 -0.000035 0.008864 -0.000002
|
||||
0.001904 0.000191 0.000063 0.008864 -0.000035 0.004112 -0.000035 0.008864
|
||||
|
||||
0.008864 -0.000715 0.001626 -0.000035 0.002809 0.000742 0.000191 -0.074278
|
||||
0.000068 0.008864 -0.000715 0.001626 -0.000035 0.002809 0.000742 0.001904
|
||||
-0.000600 0.003140 0.008864 -0.000715 0.001626 -0.000035 0.002809 0.000742
|
||||
|
||||
-0.000035 0.001626 -0.000715 0.008864 0.000742 0.002809 0.001904 0.000068
|
||||
-0.074278 -0.000035 0.001626 -0.000715 0.008864 0.000742 0.002809 0.000191
|
||||
0.003140 -0.000600 -0.000035 0.001626 -0.000715 0.008864 0.000742 0.002809
|
||||
|
||||
0.004112 -0.000035 0.008864 0.000063 0.008864 -0.000035 0.000063 0.008864
|
||||
-0.000035 -0.096170 0.000191 0.001904 -0.000002 0.001904 0.000191 0.004112
|
||||
-0.000035 0.008864 0.004112 -0.000035 0.008864 0.000063 0.008864 -0.000035
|
||||
|
||||
-0.000035 0.002809 0.000742 0.008864 -0.000715 0.001626 0.008864 -0.000715
|
||||
0.001626 0.000191 -0.074278 0.000068 0.001904 -0.000600 0.003140 -0.000035
|
||||
0.002809 0.000742 -0.000035 0.002809 0.000742 0.008864 -0.000715 0.001626
|
||||
|
||||
0.008864 0.000742 0.002809 -0.000035 0.001626 -0.000715 -0.000035 0.001626
|
||||
-0.000715 0.001904 0.000068 -0.074278 0.000191 0.003140 -0.000600 0.008864
|
||||
0.000742 0.002809 0.008864 0.000742 0.002809 -0.000035 0.001626 -0.000715
|
||||
|
||||
0.000063 0.008864 -0.000035 0.004112 -0.000035 0.008864 0.004112 -0.000035
|
||||
0.008864 -0.000002 0.001904 0.000191 -0.096170 0.000191 0.001904 0.000063
|
||||
0.008864 -0.000035 0.000063 0.008864 -0.000035 0.004112 -0.000035 0.008864
|
||||
|
||||
0.008864 -0.000715 0.001626 -0.000035 0.002809 0.000742 -0.000035 0.002809
|
||||
0.000742 0.001904 -0.000600 0.003140 0.000191 -0.074278 0.000068 0.008864
|
||||
-0.000715 0.001626 0.008864 -0.000715 0.001626 -0.000035 0.002809 0.000742
|
||||
|
||||
-0.000035 0.001626 -0.000715 0.008864 0.000742 0.002809 0.008864 0.000742
|
||||
0.002809 0.000191 0.003140 -0.000600 0.001904 0.000068 -0.074278 -0.000035
|
||||
0.001626 -0.000715 -0.000035 0.001626 -0.000715 0.008864 0.000742 0.002809
|
||||
|
||||
0.004112 -0.000035 0.008864 0.000063 0.008864 -0.000035 -0.000002 0.001904
|
||||
0.000191 0.004112 -0.000035 0.008864 0.000063 0.008864 -0.000035 -0.096170
|
||||
0.000191 0.001904 0.004112 -0.000035 0.008864 0.000063 0.008864 -0.000035
|
||||
|
||||
-0.000035 0.002809 0.000742 0.008864 -0.000715 0.001626 0.001904 -0.000600
|
||||
0.003140 -0.000035 0.002809 0.000742 0.008864 -0.000715 0.001626 0.000191
|
||||
-0.074278 0.000068 -0.000035 0.002809 0.000742 0.008864 -0.000715 0.001626
|
||||
|
||||
0.008864 0.000742 0.002809 -0.000035 0.001626 -0.000715 0.000191 0.003140
|
||||
-0.000600 0.008864 0.000742 0.002809 -0.000035 0.001626 -0.000715 0.001904
|
||||
0.000068 -0.074278 0.008864 0.000742 0.002809 -0.000035 0.001626 -0.000715
|
||||
|
||||
0.004112 -0.000035 0.008864 -0.000002 0.001904 0.000191 0.000063 0.008864
|
||||
-0.000035 0.004112 -0.000035 0.008864 0.000063 0.008864 -0.000035 0.004112
|
||||
-0.000035 0.008864 -0.096170 0.000191 0.001904 0.000063 0.008864 -0.000035
|
||||
|
||||
-0.000035 0.002809 0.000742 0.001904 -0.000600 0.003140 0.008864 -0.000715
|
||||
0.001626 -0.000035 0.002809 0.000742 0.008864 -0.000715 0.001626 -0.000035
|
||||
0.002809 0.000742 0.000191 -0.074278 0.000068 0.008864 -0.000715 0.001626
|
||||
|
||||
0.008864 0.000742 0.002809 0.000191 0.003140 -0.000600 -0.000035 0.001626
|
||||
-0.000715 0.008864 0.000742 0.002809 -0.000035 0.001626 -0.000715 0.008864
|
||||
0.000742 0.002809 0.001904 0.000068 -0.074278 -0.000035 0.001626 -0.000715
|
||||
|
||||
-0.000002 0.001904 0.000191 0.004112 -0.000035 0.008864 0.004112 -0.000035
|
||||
0.008864 0.000063 0.008864 -0.000035 0.004112 -0.000035 0.008864 0.000063
|
||||
0.008864 -0.000035 0.000063 0.008864 -0.000035 -0.096170 0.000191 0.001904
|
||||
|
||||
0.001904 -0.000600 0.003140 -0.000035 0.002809 0.000742 -0.000035 0.002809
|
||||
0.000742 0.008864 -0.000715 0.001626 -0.000035 0.002809 0.000742 0.008864
|
||||
-0.000715 0.001626 0.008864 -0.000715 0.001626 0.000191 -0.074278 0.000068
|
||||
|
||||
0.000191 0.003140 -0.000600 0.008864 0.000742 0.002809 0.008864 0.000742
|
||||
0.002809 -0.000035 0.001626 -0.000715 0.008864 0.000742 0.002809 -0.000035
|
||||
0.001626 -0.000715 -0.000035 0.001626 -0.000715 0.001904 0.000068 -0.074278
|
||||
|
||||
|
||||
chi0^{-1} matrix :
|
||||
-4.151734 -0.082226 -1.846012 -0.105087 -2.014524 -0.081053 -0.105087 -2.014524
|
||||
-0.081053 -2.328464 -0.081053 -2.014524 -0.105087 -2.014524 -0.081053 -2.328464
|
||||
-0.081053 -2.014524 -2.328464 -0.081053 -2.014524 -0.102684 -1.846012 -0.082226
|
||||
|
||||
-0.082226 -5.837391 -0.063794 -2.014524 -0.065289 -1.529437 -2.014524 -0.065289
|
||||
-1.529437 -0.081053 -1.447592 -0.062847 -2.014524 -0.065289 -1.529437 -0.081053
|
||||
-1.447592 -0.062847 -0.081053 -1.447592 -0.062847 -1.846012 -0.061325 -2.080738
|
||||
|
||||
-1.846012 -0.063794 -5.837391 -0.081053 -1.529437 -0.065289 -0.081053 -1.529437
|
||||
-0.065289 -2.014524 -0.062847 -1.447592 -0.081053 -1.529437 -0.065289 -2.014524
|
||||
-0.062847 -1.447592 -2.014524 -0.062847 -1.447592 -0.082226 -2.080738 -0.061325
|
||||
|
||||
-0.105087 -2.014524 -0.081053 -4.151734 -0.082226 -1.846012 -2.328464 -0.081053
|
||||
-2.014524 -0.105087 -2.014524 -0.081053 -2.328464 -0.081053 -2.014524 -0.105087
|
||||
-2.014524 -0.081053 -0.102684 -1.846012 -0.082226 -2.328464 -0.081053 -2.014524
|
||||
|
||||
-2.014524 -0.065289 -1.529437 -0.082226 -5.837391 -0.063794 -0.081053 -1.447592
|
||||
-0.062847 -2.014524 -0.065289 -1.529437 -0.081053 -1.447592 -0.062847 -2.014524
|
||||
-0.065289 -1.529437 -1.846012 -0.061325 -2.080738 -0.081053 -1.447592 -0.062847
|
||||
|
||||
-0.081053 -1.529437 -0.065289 -1.846012 -0.063794 -5.837391 -2.014524 -0.062847
|
||||
-1.447592 -0.081053 -1.529437 -0.065289 -2.014524 -0.062847 -1.447592 -0.081053
|
||||
-1.529437 -0.065289 -0.082226 -2.080738 -0.061325 -2.014524 -0.062847 -1.447592
|
||||
|
||||
-0.105087 -2.014524 -0.081053 -2.328464 -0.081053 -2.014524 -4.151734 -0.082226
|
||||
-1.846012 -0.105087 -2.014524 -0.081053 -2.328464 -0.081053 -2.014524 -0.102684
|
||||
-1.846012 -0.082226 -0.105087 -2.014524 -0.081053 -2.328464 -0.081053 -2.014524
|
||||
|
||||
-2.014524 -0.065289 -1.529437 -0.081053 -1.447592 -0.062847 -0.082226 -5.837391
|
||||
-0.063794 -2.014524 -0.065289 -1.529437 -0.081053 -1.447592 -0.062847 -1.846012
|
||||
-0.061325 -2.080738 -2.014524 -0.065289 -1.529437 -0.081053 -1.447592 -0.062847
|
||||
|
||||
-0.081053 -1.529437 -0.065289 -2.014524 -0.062847 -1.447592 -1.846012 -0.063794
|
||||
-5.837391 -0.081053 -1.529437 -0.065289 -2.014524 -0.062847 -1.447592 -0.082226
|
||||
-2.080738 -0.061325 -0.081053 -1.529437 -0.065289 -2.014524 -0.062847 -1.447592
|
||||
|
||||
-2.328464 -0.081053 -2.014524 -0.105087 -2.014524 -0.081053 -0.105087 -2.014524
|
||||
-0.081053 -4.151734 -0.082226 -1.846012 -0.102684 -1.846012 -0.082226 -2.328464
|
||||
-0.081053 -2.014524 -2.328464 -0.081053 -2.014524 -0.105087 -2.014524 -0.081053
|
||||
|
||||
-0.081053 -1.447592 -0.062847 -2.014524 -0.065289 -1.529437 -2.014524 -0.065289
|
||||
-1.529437 -0.082226 -5.837391 -0.063794 -1.846012 -0.061325 -2.080738 -0.081053
|
||||
-1.447592 -0.062847 -0.081053 -1.447592 -0.062847 -2.014524 -0.065289 -1.529437
|
||||
|
||||
-2.014524 -0.062847 -1.447592 -0.081053 -1.529437 -0.065289 -0.081053 -1.529437
|
||||
-0.065289 -1.846012 -0.063794 -5.837391 -0.082226 -2.080738 -0.061325 -2.014524
|
||||
-0.062847 -1.447592 -2.014524 -0.062847 -1.447592 -0.081053 -1.529437 -0.065289
|
||||
|
||||
-0.105087 -2.014524 -0.081053 -2.328464 -0.081053 -2.014524 -2.328464 -0.081053
|
||||
-2.014524 -0.102684 -1.846012 -0.082226 -4.151734 -0.082226 -1.846012 -0.105087
|
||||
-2.014524 -0.081053 -0.105087 -2.014524 -0.081053 -2.328464 -0.081053 -2.014524
|
||||
|
||||
-2.014524 -0.065289 -1.529437 -0.081053 -1.447592 -0.062847 -0.081053 -1.447592
|
||||
-0.062847 -1.846012 -0.061325 -2.080738 -0.082226 -5.837391 -0.063794 -2.014524
|
||||
-0.065289 -1.529437 -2.014524 -0.065289 -1.529437 -0.081053 -1.447592 -0.062847
|
||||
|
||||
-0.081053 -1.529437 -0.065289 -2.014524 -0.062847 -1.447592 -2.014524 -0.062847
|
||||
-1.447592 -0.082226 -2.080738 -0.061325 -1.846012 -0.063794 -5.837391 -0.081053
|
||||
-1.529437 -0.065289 -0.081053 -1.529437 -0.065289 -2.014524 -0.062847 -1.447592
|
||||
|
||||
-2.328464 -0.081053 -2.014524 -0.105087 -2.014524 -0.081053 -0.102684 -1.846012
|
||||
-0.082226 -2.328464 -0.081053 -2.014524 -0.105087 -2.014524 -0.081053 -4.151734
|
||||
-0.082226 -1.846012 -2.328464 -0.081053 -2.014524 -0.105087 -2.014524 -0.081053
|
||||
|
||||
-0.081053 -1.447592 -0.062847 -2.014524 -0.065289 -1.529437 -1.846012 -0.061325
|
||||
-2.080738 -0.081053 -1.447592 -0.062847 -2.014524 -0.065289 -1.529437 -0.082226
|
||||
-5.837391 -0.063794 -0.081053 -1.447592 -0.062847 -2.014524 -0.065289 -1.529437
|
||||
|
||||
-2.014524 -0.062847 -1.447592 -0.081053 -1.529437 -0.065289 -0.082226 -2.080738
|
||||
-0.061325 -2.014524 -0.062847 -1.447592 -0.081053 -1.529437 -0.065289 -1.846012
|
||||
-0.063794 -5.837391 -2.014524 -0.062847 -1.447592 -0.081053 -1.529437 -0.065289
|
||||
|
||||
-2.328464 -0.081053 -2.014524 -0.102684 -1.846012 -0.082226 -0.105087 -2.014524
|
||||
-0.081053 -2.328464 -0.081053 -2.014524 -0.105087 -2.014524 -0.081053 -2.328464
|
||||
-0.081053 -2.014524 -4.151734 -0.082226 -1.846012 -0.105087 -2.014524 -0.081053
|
||||
|
||||
-0.081053 -1.447592 -0.062847 -1.846012 -0.061325 -2.080738 -2.014524 -0.065289
|
||||
-1.529437 -0.081053 -1.447592 -0.062847 -2.014524 -0.065289 -1.529437 -0.081053
|
||||
-1.447592 -0.062847 -0.082226 -5.837391 -0.063794 -2.014524 -0.065289 -1.529437
|
||||
|
||||
-2.014524 -0.062847 -1.447592 -0.082226 -2.080738 -0.061325 -0.081053 -1.529437
|
||||
-0.065289 -2.014524 -0.062847 -1.447592 -0.081053 -1.529437 -0.065289 -2.014524
|
||||
-0.062847 -1.447592 -1.846012 -0.063794 -5.837391 -0.081053 -1.529437 -0.065289
|
||||
|
||||
-0.102684 -1.846012 -0.082226 -2.328464 -0.081053 -2.014524 -2.328464 -0.081053
|
||||
-2.014524 -0.105087 -2.014524 -0.081053 -2.328464 -0.081053 -2.014524 -0.105087
|
||||
-2.014524 -0.081053 -0.105087 -2.014524 -0.081053 -4.151734 -0.082226 -1.846012
|
||||
|
||||
-1.846012 -0.061325 -2.080738 -0.081053 -1.447592 -0.062847 -0.081053 -1.447592
|
||||
-0.062847 -2.014524 -0.065289 -1.529437 -0.081053 -1.447592 -0.062847 -2.014524
|
||||
-0.065289 -1.529437 -2.014524 -0.065289 -1.529437 -0.082226 -5.837391 -0.063794
|
||||
|
||||
-0.082226 -2.080738 -0.061325 -2.014524 -0.062847 -1.447592 -2.014524 -0.062847
|
||||
-1.447592 -0.081053 -1.529437 -0.065289 -2.014524 -0.062847 -1.447592 -0.081053
|
||||
-1.529437 -0.065289 -0.081053 -1.529437 -0.065289 -1.846012 -0.063794 -5.837391
|
||||
|
||||
|
||||
chi^{-1} matrix :
|
||||
-12.059968 -0.024006 -1.511456 -0.015194 -2.442057 0.014556 -0.015194 -2.442057
|
||||
0.014556 -1.958759 0.014556 -2.442057 -0.015194 -2.442057 0.014556 -1.958759
|
||||
0.014556 -2.442057 -1.958759 0.014556 -2.442057 0.000829 -1.511456 -0.024006
|
||||
|
||||
-0.024006 -14.748431 -0.001807 -2.442057 0.142363 -1.465052 -2.442057 0.142363
|
||||
-1.465052 0.014556 -1.684238 -0.121600 -2.442057 0.142363 -1.465052 0.014556
|
||||
-1.684238 -0.121600 0.014556 -1.684238 -0.121600 -1.511456 0.134471 -1.805401
|
||||
|
||||
-1.511456 -0.001807 -14.748431 0.014556 -1.465052 0.142363 0.014556 -1.465052
|
||||
0.142363 -2.442057 -0.121600 -1.684238 0.014556 -1.465052 0.142363 -2.442057
|
||||
-0.121600 -1.684238 -2.442057 -0.121600 -1.684238 -0.024006 -1.805401 0.134471
|
||||
|
||||
-0.015194 -2.442057 0.014556 -12.059968 -0.024006 -1.511456 -1.958759 0.014556
|
||||
-2.442057 -0.015194 -2.442057 0.014556 -1.958759 0.014556 -2.442057 -0.015194
|
||||
-2.442057 0.014556 0.000829 -1.511456 -0.024006 -1.958759 0.014556 -2.442057
|
||||
|
||||
-2.442057 0.142363 -1.465052 -0.024006 -14.748431 -0.001807 0.014556 -1.684238
|
||||
-0.121600 -2.442057 0.142363 -1.465052 0.014556 -1.684238 -0.121600 -2.442057
|
||||
0.142363 -1.465052 -1.511456 0.134471 -1.805401 0.014556 -1.684238 -0.121600
|
||||
|
||||
0.014556 -1.465052 0.142363 -1.511456 -0.001807 -14.748431 -2.442057 -0.121600
|
||||
-1.684238 0.014556 -1.465052 0.142363 -2.442057 -0.121600 -1.684238 0.014556
|
||||
-1.465052 0.142363 -0.024006 -1.805401 0.134471 -2.442057 -0.121600 -1.684238
|
||||
|
||||
-0.015194 -2.442057 0.014556 -1.958759 0.014556 -2.442057 -12.059968 -0.024006
|
||||
-1.511456 -0.015194 -2.442057 0.014556 -1.958759 0.014556 -2.442057 0.000829
|
||||
-1.511456 -0.024006 -0.015194 -2.442057 0.014556 -1.958759 0.014556 -2.442057
|
||||
|
||||
-2.442057 0.142363 -1.465052 0.014556 -1.684238 -0.121600 -0.024006 -14.748431
|
||||
-0.001807 -2.442057 0.142363 -1.465052 0.014556 -1.684238 -0.121600 -1.511456
|
||||
0.134471 -1.805401 -2.442057 0.142363 -1.465052 0.014556 -1.684238 -0.121600
|
||||
|
||||
0.014556 -1.465052 0.142363 -2.442057 -0.121600 -1.684238 -1.511456 -0.001807
|
||||
-14.748431 0.014556 -1.465052 0.142363 -2.442057 -0.121600 -1.684238 -0.024006
|
||||
-1.805401 0.134471 0.014556 -1.465052 0.142363 -2.442057 -0.121600 -1.684238
|
||||
|
||||
-1.958759 0.014556 -2.442057 -0.015194 -2.442057 0.014556 -0.015194 -2.442057
|
||||
0.014556 -12.059968 -0.024006 -1.511456 0.000829 -1.511456 -0.024006 -1.958759
|
||||
0.014556 -2.442057 -1.958759 0.014556 -2.442057 -0.015194 -2.442057 0.014556
|
||||
|
||||
0.014556 -1.684238 -0.121600 -2.442057 0.142363 -1.465052 -2.442057 0.142363
|
||||
-1.465052 -0.024006 -14.748431 -0.001807 -1.511456 0.134471 -1.805401 0.014556
|
||||
-1.684238 -0.121600 0.014556 -1.684238 -0.121600 -2.442057 0.142363 -1.465052
|
||||
|
||||
-2.442057 -0.121600 -1.684238 0.014556 -1.465052 0.142363 0.014556 -1.465052
|
||||
0.142363 -1.511456 -0.001807 -14.748431 -0.024006 -1.805401 0.134471 -2.442057
|
||||
-0.121600 -1.684238 -2.442057 -0.121600 -1.684238 0.014556 -1.465052 0.142363
|
||||
|
||||
-0.015194 -2.442057 0.014556 -1.958759 0.014556 -2.442057 -1.958759 0.014556
|
||||
-2.442057 0.000829 -1.511456 -0.024006 -12.059968 -0.024006 -1.511456 -0.015194
|
||||
-2.442057 0.014556 -0.015194 -2.442057 0.014556 -1.958759 0.014556 -2.442057
|
||||
|
||||
-2.442057 0.142363 -1.465052 0.014556 -1.684238 -0.121600 0.014556 -1.684238
|
||||
-0.121600 -1.511456 0.134471 -1.805401 -0.024006 -14.748431 -0.001807 -2.442057
|
||||
0.142363 -1.465052 -2.442057 0.142363 -1.465052 0.014556 -1.684238 -0.121600
|
||||
|
||||
0.014556 -1.465052 0.142363 -2.442057 -0.121600 -1.684238 -2.442057 -0.121600
|
||||
-1.684238 -0.024006 -1.805401 0.134471 -1.511456 -0.001807 -14.748431 0.014556
|
||||
-1.465052 0.142363 0.014556 -1.465052 0.142363 -2.442057 -0.121600 -1.684238
|
||||
|
||||
-1.958759 0.014556 -2.442057 -0.015194 -2.442057 0.014556 0.000829 -1.511456
|
||||
-0.024006 -1.958759 0.014556 -2.442057 -0.015194 -2.442057 0.014556 -12.059968
|
||||
-0.024006 -1.511456 -1.958759 0.014556 -2.442057 -0.015194 -2.442057 0.014556
|
||||
|
||||
0.014556 -1.684238 -0.121600 -2.442057 0.142363 -1.465052 -1.511456 0.134471
|
||||
-1.805401 0.014556 -1.684238 -0.121600 -2.442057 0.142363 -1.465052 -0.024006
|
||||
-14.748431 -0.001807 0.014556 -1.684238 -0.121600 -2.442057 0.142363 -1.465052
|
||||
|
||||
-2.442057 -0.121600 -1.684238 0.014556 -1.465052 0.142363 -0.024006 -1.805401
|
||||
0.134471 -2.442057 -0.121600 -1.684238 0.014556 -1.465052 0.142363 -1.511456
|
||||
-0.001807 -14.748431 -2.442057 -0.121600 -1.684238 0.014556 -1.465052 0.142363
|
||||
|
||||
-1.958759 0.014556 -2.442057 0.000829 -1.511456 -0.024006 -0.015194 -2.442057
|
||||
0.014556 -1.958759 0.014556 -2.442057 -0.015194 -2.442057 0.014556 -1.958759
|
||||
0.014556 -2.442057 -12.059968 -0.024006 -1.511456 -0.015194 -2.442057 0.014556
|
||||
|
||||
0.014556 -1.684238 -0.121600 -1.511456 0.134471 -1.805401 -2.442057 0.142363
|
||||
-1.465052 0.014556 -1.684238 -0.121600 -2.442057 0.142363 -1.465052 0.014556
|
||||
-1.684238 -0.121600 -0.024006 -14.748431 -0.001807 -2.442057 0.142363 -1.465052
|
||||
|
||||
-2.442057 -0.121600 -1.684238 -0.024006 -1.805401 0.134471 0.014556 -1.465052
|
||||
0.142363 -2.442057 -0.121600 -1.684238 0.014556 -1.465052 0.142363 -2.442057
|
||||
-0.121600 -1.684238 -1.511456 -0.001807 -14.748431 0.014556 -1.465052 0.142363
|
||||
|
||||
0.000829 -1.511456 -0.024006 -1.958759 0.014556 -2.442057 -1.958759 0.014556
|
||||
-2.442057 -0.015194 -2.442057 0.014556 -1.958759 0.014556 -2.442057 -0.015194
|
||||
-2.442057 0.014556 -0.015194 -2.442057 0.014556 -12.059968 -0.024006 -1.511456
|
||||
|
||||
-1.511456 0.134471 -1.805401 0.014556 -1.684238 -0.121600 0.014556 -1.684238
|
||||
-0.121600 -2.442057 0.142363 -1.465052 0.014556 -1.684238 -0.121600 -2.442057
|
||||
0.142363 -1.465052 -2.442057 0.142363 -1.465052 -0.024006 -14.748431 -0.001807
|
||||
|
||||
-0.024006 -1.805401 0.134471 -2.442057 -0.121600 -1.684238 -2.442057 -0.121600
|
||||
-1.684238 0.014556 -1.465052 0.142363 -2.442057 -0.121600 -1.684238 0.014556
|
||||
-1.465052 0.142363 0.014556 -1.465052 0.142363 -1.511456 -0.001807 -14.748431
|
||||
|
||||
|
||||
Hubbard matrix :
|
||||
7.908234 -0.058221 -0.334557 -0.089894 0.427533 -0.095609 -0.089894 0.427533
|
||||
-0.095609 -0.369705 -0.095609 0.427533 -0.089894 0.427533 -0.095609 -0.369705
|
||||
-0.095609 0.427533 -0.369705 -0.095609 0.427533 -0.103513 -0.334557 -0.058221
|
||||
|
||||
-0.058221 8.911041 -0.061988 0.427533 -0.207652 -0.064385 0.427533 -0.207652
|
||||
-0.064385 -0.095609 0.236646 0.058752 0.427533 -0.207652 -0.064385 -0.095609
|
||||
0.236646 0.058752 -0.095609 0.236646 0.058752 -0.334557 -0.195796 -0.275337
|
||||
|
||||
-0.334557 -0.061988 8.911041 -0.095609 -0.064385 -0.207652 -0.095609 -0.064385
|
||||
-0.207652 0.427533 0.058752 0.236646 -0.095609 -0.064385 -0.207652 0.427533
|
||||
0.058752 0.236646 0.427533 0.058752 0.236646 -0.058221 -0.275337 -0.195796
|
||||
|
||||
-0.089894 0.427533 -0.095609 7.908234 -0.058221 -0.334557 -0.369705 -0.095609
|
||||
0.427533 -0.089894 0.427533 -0.095609 -0.369705 -0.095609 0.427533 -0.089894
|
||||
0.427533 -0.095609 -0.103513 -0.334557 -0.058221 -0.369705 -0.095609 0.427533
|
||||
|
||||
0.427533 -0.207652 -0.064385 -0.058221 8.911041 -0.061988 -0.095609 0.236646
|
||||
0.058752 0.427533 -0.207652 -0.064385 -0.095609 0.236646 0.058752 0.427533
|
||||
-0.207652 -0.064385 -0.334557 -0.195796 -0.275337 -0.095609 0.236646 0.058752
|
||||
|
||||
-0.095609 -0.064385 -0.207652 -0.334557 -0.061988 8.911041 0.427533 0.058752
|
||||
0.236646 -0.095609 -0.064385 -0.207652 0.427533 0.058752 0.236646 -0.095609
|
||||
-0.064385 -0.207652 -0.058221 -0.275337 -0.195796 0.427533 0.058752 0.236646
|
||||
|
||||
-0.089894 0.427533 -0.095609 -0.369705 -0.095609 0.427533 7.908234 -0.058221
|
||||
-0.334557 -0.089894 0.427533 -0.095609 -0.369705 -0.095609 0.427533 -0.103513
|
||||
-0.334557 -0.058221 -0.089894 0.427533 -0.095609 -0.369705 -0.095609 0.427533
|
||||
|
||||
0.427533 -0.207652 -0.064385 -0.095609 0.236646 0.058752 -0.058221 8.911041
|
||||
-0.061988 0.427533 -0.207652 -0.064385 -0.095609 0.236646 0.058752 -0.334557
|
||||
-0.195796 -0.275337 0.427533 -0.207652 -0.064385 -0.095609 0.236646 0.058752
|
||||
|
||||
-0.095609 -0.064385 -0.207652 0.427533 0.058752 0.236646 -0.334557 -0.061988
|
||||
8.911041 -0.095609 -0.064385 -0.207652 0.427533 0.058752 0.236646 -0.058221
|
||||
-0.275337 -0.195796 -0.095609 -0.064385 -0.207652 0.427533 0.058752 0.236646
|
||||
|
||||
-0.369705 -0.095609 0.427533 -0.089894 0.427533 -0.095609 -0.089894 0.427533
|
||||
-0.095609 7.908234 -0.058221 -0.334557 -0.103513 -0.334557 -0.058221 -0.369705
|
||||
-0.095609 0.427533 -0.369705 -0.095609 0.427533 -0.089894 0.427533 -0.095609
|
||||
|
||||
-0.095609 0.236646 0.058752 0.427533 -0.207652 -0.064385 0.427533 -0.207652
|
||||
-0.064385 -0.058221 8.911041 -0.061988 -0.334557 -0.195796 -0.275337 -0.095609
|
||||
0.236646 0.058752 -0.095609 0.236646 0.058752 0.427533 -0.207652 -0.064385
|
||||
|
||||
0.427533 0.058752 0.236646 -0.095609 -0.064385 -0.207652 -0.095609 -0.064385
|
||||
-0.207652 -0.334557 -0.061988 8.911041 -0.058221 -0.275337 -0.195796 0.427533
|
||||
0.058752 0.236646 0.427533 0.058752 0.236646 -0.095609 -0.064385 -0.207652
|
||||
|
||||
-0.089894 0.427533 -0.095609 -0.369705 -0.095609 0.427533 -0.369705 -0.095609
|
||||
0.427533 -0.103513 -0.334557 -0.058221 7.908234 -0.058221 -0.334557 -0.089894
|
||||
0.427533 -0.095609 -0.089894 0.427533 -0.095609 -0.369705 -0.095609 0.427533
|
||||
|
||||
0.427533 -0.207652 -0.064385 -0.095609 0.236646 0.058752 -0.095609 0.236646
|
||||
0.058752 -0.334557 -0.195796 -0.275337 -0.058221 8.911041 -0.061988 0.427533
|
||||
-0.207652 -0.064385 0.427533 -0.207652 -0.064385 -0.095609 0.236646 0.058752
|
||||
|
||||
-0.095609 -0.064385 -0.207652 0.427533 0.058752 0.236646 0.427533 0.058752
|
||||
0.236646 -0.058221 -0.275337 -0.195796 -0.334557 -0.061988 8.911041 -0.095609
|
||||
-0.064385 -0.207652 -0.095609 -0.064385 -0.207652 0.427533 0.058752 0.236646
|
||||
|
||||
-0.369705 -0.095609 0.427533 -0.089894 0.427533 -0.095609 -0.103513 -0.334557
|
||||
-0.058221 -0.369705 -0.095609 0.427533 -0.089894 0.427533 -0.095609 7.908234
|
||||
-0.058221 -0.334557 -0.369705 -0.095609 0.427533 -0.089894 0.427533 -0.095609
|
||||
|
||||
-0.095609 0.236646 0.058752 0.427533 -0.207652 -0.064385 -0.334557 -0.195796
|
||||
-0.275337 -0.095609 0.236646 0.058752 0.427533 -0.207652 -0.064385 -0.058221
|
||||
8.911041 -0.061988 -0.095609 0.236646 0.058752 0.427533 -0.207652 -0.064385
|
||||
|
||||
0.427533 0.058752 0.236646 -0.095609 -0.064385 -0.207652 -0.058221 -0.275337
|
||||
-0.195796 0.427533 0.058752 0.236646 -0.095609 -0.064385 -0.207652 -0.334557
|
||||
-0.061988 8.911041 0.427533 0.058752 0.236646 -0.095609 -0.064385 -0.207652
|
||||
|
||||
-0.369705 -0.095609 0.427533 -0.103513 -0.334557 -0.058221 -0.089894 0.427533
|
||||
-0.095609 -0.369705 -0.095609 0.427533 -0.089894 0.427533 -0.095609 -0.369705
|
||||
-0.095609 0.427533 7.908234 -0.058221 -0.334557 -0.089894 0.427533 -0.095609
|
||||
|
||||
-0.095609 0.236646 0.058752 -0.334557 -0.195796 -0.275337 0.427533 -0.207652
|
||||
-0.064385 -0.095609 0.236646 0.058752 0.427533 -0.207652 -0.064385 -0.095609
|
||||
0.236646 0.058752 -0.058221 8.911041 -0.061988 0.427533 -0.207652 -0.064385
|
||||
|
||||
0.427533 0.058752 0.236646 -0.058221 -0.275337 -0.195796 -0.095609 -0.064385
|
||||
-0.207652 0.427533 0.058752 0.236646 -0.095609 -0.064385 -0.207652 0.427533
|
||||
0.058752 0.236646 -0.334557 -0.061988 8.911041 -0.095609 -0.064385 -0.207652
|
||||
|
||||
-0.103513 -0.334557 -0.058221 -0.369705 -0.095609 0.427533 -0.369705 -0.095609
|
||||
0.427533 -0.089894 0.427533 -0.095609 -0.369705 -0.095609 0.427533 -0.089894
|
||||
0.427533 -0.095609 -0.089894 0.427533 -0.095609 7.908234 -0.058221 -0.334557
|
||||
|
||||
-0.334557 -0.195796 -0.275337 -0.095609 0.236646 0.058752 -0.095609 0.236646
|
||||
0.058752 0.427533 -0.207652 -0.064385 -0.095609 0.236646 0.058752 0.427533
|
||||
-0.207652 -0.064385 0.427533 -0.207652 -0.064385 -0.058221 8.911041 -0.061988
|
||||
|
||||
-0.058221 -0.275337 -0.195796 0.427533 0.058752 0.236646 0.427533 0.058752
|
||||
0.236646 -0.095609 -0.064385 -0.207652 0.427533 0.058752 0.236646 -0.095609
|
||||
-0.064385 -0.207652 -0.095609 -0.064385 -0.207652 -0.334557 -0.061988 8.911041
|
||||
|
||||
|
|
@ -0,0 +1,10 @@
|
|||
&inputhp
|
||||
prefix = 'LiCoO2',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
perturb_only_atom(1) = .true.
|
||||
start_q = 1
|
||||
last_q = 3
|
||||
/
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,10 @@
|
|||
&inputhp
|
||||
prefix = 'LiCoO2',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
perturb_only_atom(1) = .true.
|
||||
start_q = 4
|
||||
last_q = 6
|
||||
/
|
||||
|
|
@ -0,0 +1,757 @@
|
|||
|
||||
Program HP v.6.3 starts on 29Aug2018 at 13:38:29
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 8 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 8
|
||||
|
||||
=--------------------------------------------------------------------------=
|
||||
|
||||
Calculation of Hubbard parameters from DFPT; please cite this program as
|
||||
|
||||
I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)
|
||||
|
||||
=--------------------------------------------------------------------------=
|
||||
|
||||
Reading data from directory:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/LiCoO2.save/
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
Message from routine read_upf::
|
||||
Pseudo file /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF has been successfully fixed on the fly.
|
||||
To avoid this message in the future you can permanently fix
|
||||
your pseudo files following instructions given in:
|
||||
https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md
|
||||
file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 189 94 28 3658 1285 218
|
||||
Max 190 95 29 3660 1286 219
|
||||
Sum 1517 755 229 29271 10281 1749
|
||||
|
||||
|
||||
Check: negative/imaginary core charge= -0.000017 0.000000
|
||||
--- in v_hubbard ---
|
||||
Hubbard energy 0.0000
|
||||
-------
|
||||
|
||||
|
||||
bravais-lattice index = 5
|
||||
lattice parameter (alat) = 9.3705 (a.u.)
|
||||
unit-cell volume = 217.1091 (a.u.)^3
|
||||
number of atoms/cell = 4
|
||||
number of atomic types = 3
|
||||
kinetic-energy cut-off = 50.00 (Ry)
|
||||
charge density cut-off = 400.00 (Ry)
|
||||
conv. thresh. for NSCF = 1.0E-11
|
||||
conv. thresh. for chi = 1.0E-08
|
||||
Input Hubbard parameters (in eV):
|
||||
U ( 1) = 1.00000E-08
|
||||
U ( 2) = 1.00000E-08
|
||||
|
||||
celldm(1) = 9.37050 celldm(2) = 0.00000 celldm(3) = 0.00000
|
||||
celldm(4) = 0.83874 celldm(5) = 0.00000 celldm(6) = 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 0.2840 -0.1639 0.9447 )
|
||||
a(2) = ( 0.0000 0.3279 0.9447 )
|
||||
a(3) = ( -0.2840 -0.1639 0.9447 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.7608 -1.0166 0.3528 )
|
||||
b(2) = ( 0.0000 2.0333 0.3528 )
|
||||
b(3) = ( -1.7608 -1.0166 0.3528 )
|
||||
|
||||
Atoms inside the unit cell (Cartesian axes):
|
||||
site n. atom mass positions (alat units)
|
||||
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
|
||||
3 O 16.0000 tau( 3) = ( 0.00000 -0.00000 2.09589 )
|
||||
4 Li 7.0000 tau( 4) = ( 0.00000 -0.00000 1.41708 )
|
||||
|
||||
Atom which will be perturbed:
|
||||
|
||||
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
=====================================================================
|
||||
|
||||
PERTURBED ATOM # 1
|
||||
|
||||
site n. atom mass positions (alat units)
|
||||
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
=====================================================================
|
||||
|
||||
The perturbed atom has a type which is unique!
|
||||
|
||||
|
||||
The grid of q-points ( 2, 2, 2) ( 4 q-points ) :
|
||||
N xq(1) xq(2) xq(3) wq
|
||||
1 0.000000000 0.000000000 0.000000000 0.125000000
|
||||
2 0.880423607 0.508312806 -0.176419367 0.375000000
|
||||
3 0.880423607 -0.508312806 -0.352838734 0.375000000
|
||||
4 0.000000000 0.000000000 -0.529258101 0.125000000
|
||||
|
||||
|
||||
=-------------------------------------------------------------=
|
||||
|
||||
Calculation for q # 4 = ( 0.0000000 0.0000000 -0.5292581 )
|
||||
|
||||
=-------------------------------------------------------------=
|
||||
|
||||
Performing NSCF calculation at all points k and k+q...
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 189 94 30 3658 1285 233
|
||||
Max 190 95 31 3660 1286 234
|
||||
Sum 1517 755 241 29271 10281 1865
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 5
|
||||
lattice parameter (alat) = 9.3705 a.u.
|
||||
unit-cell volume = 217.1091 (a.u.)^3
|
||||
number of atoms/cell = 4
|
||||
number of atomic types = 3
|
||||
number of electrons = 32.00
|
||||
number of Kohn-Sham states= 16
|
||||
kinetic-energy cutoff = 50.0000 Ry
|
||||
charge density cutoff = 400.0000 Ry
|
||||
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
||||
|
||||
celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 0.283954 -0.163941 0.944719 )
|
||||
a(2) = ( 0.000000 0.327882 0.944719 )
|
||||
a(3) = ( -0.283954 -0.163941 0.944719 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.760847 -1.016626 0.352839 )
|
||||
b(2) = ( 0.000000 2.033251 0.352839 )
|
||||
b(3) = ( -1.760847 -1.016626 0.352839 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Co read from file:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/co_pbesol_v1.2.uspp.F.UPF
|
||||
MD5 check sum: 3b4cd4e7cc7df4da9fdede0fd33e2193
|
||||
Pseudo is Ultrasoft + core correction, Zval = 17.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 863 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200
|
||||
1.200 1.200
|
||||
|
||||
PseudoPot. # 2 for O read from file:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF
|
||||
MD5 check sum: 433e5d6bca876f33b592d2bdaf67ea28
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
|
||||
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
||||
Shape of augmentation charge: BESSEL
|
||||
Using radial grid of 1095 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
PseudoPot. # 3 for Li read from file:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/li_pbesol_v1.4.uspp.F.UPF
|
||||
MD5 check sum: aa28d9aeea6a965f2dc95ee9517b3536
|
||||
Pseudo is Ultrasoft, Zval = 3.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 751 points, 5 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 0
|
||||
l(4) = 1
|
||||
l(5) = 1
|
||||
Q(r) pseudized with 10 coefficients, rinner = 1.150 1.150 1.150
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Co 17.00 59.00000 Co( 1.00)
|
||||
O 6.00 16.00000 O ( 1.00)
|
||||
Li 3.00 7.00000 Li( 1.00)
|
||||
|
||||
|
||||
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
|
||||
atomic species L U alpha J0 beta
|
||||
Co 2 0.0000 0.0000 0.0000 0.0000
|
||||
O 1 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
|
||||
|
||||
12 Sym. Ops., with inversion, found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
|
||||
3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
|
||||
4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
|
||||
|
||||
number of k points= 8
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
||||
k( 2) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0000000
|
||||
k( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
|
||||
k( 4) = ( 0.8804236 0.5083128 -0.7056775), wk = 0.0000000
|
||||
k( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
|
||||
k( 6) = ( 0.8804236 -0.5083128 -0.8820968), wk = 0.0000000
|
||||
k( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
|
||||
k( 8) = ( 0.0000000 0.0000000 -1.0585162), wk = 0.0000000
|
||||
|
||||
Dense grid: 29271 G-vectors FFT dimensions: ( 60, 60, 60)
|
||||
|
||||
Smooth grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
|
||||
|
||||
Estimated max dynamical RAM per process > 20.55 MB
|
||||
|
||||
Estimated total dynamical RAM > 164.40 MB
|
||||
|
||||
Check: negative/imaginary core charge= -0.000017 0.000000
|
||||
|
||||
The potential is recalculated from file :
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/HP/LiCoO2.save/charge-density
|
||||
|
||||
Number of +U iterations with fixed ns = 0
|
||||
Starting occupations:
|
||||
--- enter write_ns ---
|
||||
LDA+U parameters:
|
||||
U( 1) = 0.00000001
|
||||
alpha( 1) = 0.00000000
|
||||
U( 2) = 0.00000001
|
||||
alpha( 2) = 0.00000000
|
||||
atom 1 Tr[ns(na)] = 7.45591
|
||||
eigenvalues:
|
||||
0.415 0.415 0.966 0.966 0.967
|
||||
eigenvectors:
|
||||
0.000 0.000 0.000 0.000 1.000
|
||||
0.474 0.174 0.021 0.331 0.000
|
||||
0.174 0.474 0.331 0.021 0.000
|
||||
0.094 0.258 0.609 0.039 0.000
|
||||
0.258 0.094 0.039 0.609 0.000
|
||||
occupations:
|
||||
0.967 0.000 0.000 0.000 0.000
|
||||
0.000 0.609 0.000 -0.000 -0.263
|
||||
0.000 0.000 0.609 -0.263 0.000
|
||||
0.000 -0.000 -0.263 0.772 -0.000
|
||||
0.000 -0.263 0.000 -0.000 0.772
|
||||
atom 2 Tr[ns(na)] = 4.68374
|
||||
eigenvalues:
|
||||
0.769 0.769 0.804
|
||||
eigenvectors:
|
||||
0.000 0.000 1.000
|
||||
0.944 0.056 0.000
|
||||
0.056 0.944 0.000
|
||||
occupations:
|
||||
0.804 -0.000 0.000
|
||||
-0.000 0.769 -0.000
|
||||
0.000 -0.000 0.769
|
||||
atom 3 Tr[ns(na)] = 4.68374
|
||||
eigenvalues:
|
||||
0.769 0.769 0.804
|
||||
eigenvectors:
|
||||
0.000 0.000 1.000
|
||||
0.944 0.056 0.000
|
||||
0.056 0.944 0.000
|
||||
occupations:
|
||||
0.804 -0.000 0.000
|
||||
-0.000 0.769 -0.000
|
||||
0.000 -0.000 0.769
|
||||
N of occupied +U levels = 16.823396
|
||||
--- exit write_ns ---
|
||||
Atomic wfc used for LDA+U Projector are orthogonalized
|
||||
Starting wfcs are 26 atomic wfcs
|
||||
Checking if some PAW data can be deallocated...
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
|
||||
ethr = 1.00E-11, avg # of iterations = 12.8
|
||||
|
||||
total cpu time spent up to now is -1.0 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1273 PWs) bands (ev):
|
||||
|
||||
-83.8483 -47.2771 -47.2771 -47.2537 -33.5254 -9.4631 -7.6968 3.5684
|
||||
5.5153 5.5153 8.3714 8.5165 8.5165 9.6828 9.6828 10.6060
|
||||
|
||||
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
|
||||
|
||||
-83.8483 -47.2771 -47.2771 -47.2537 -33.5251 -9.3288 -7.9185 4.6231
|
||||
5.5478 5.5478 6.8005 8.4419 8.4419 9.6865 9.6865 10.7213
|
||||
|
||||
k = 0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
|
||||
|
||||
-83.8406 -47.3560 -47.2960 -47.2412 -33.4862 -7.8380 -7.6827 3.3512
|
||||
4.9028 5.3852 5.7234 6.9794 7.2201 9.7334 10.3680 10.6880
|
||||
|
||||
k = 0.8804 0.5083-0.7057 ( 1284 PWs) bands (ev):
|
||||
|
||||
-83.8406 -47.3560 -47.2960 -47.2411 -33.4862 -7.8064 -7.7034 3.2202
|
||||
4.1637 5.8851 6.4326 6.9614 7.1234 9.5075 10.3697 10.6699
|
||||
|
||||
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
|
||||
|
||||
-83.8406 -47.3560 -47.2960 -47.2411 -33.4862 -7.8064 -7.7034 3.2202
|
||||
4.1637 5.8851 6.4326 6.9614 7.1234 9.5075 10.3697 10.6699
|
||||
|
||||
k = 0.8804-0.5083-0.8821 ( 1296 PWs) bands (ev):
|
||||
|
||||
-83.8406 -47.3560 -47.2960 -47.2412 -33.4862 -7.8380 -7.6827 3.3512
|
||||
4.9028 5.3852 5.7234 6.9794 7.2201 9.7334 10.3680 10.6880
|
||||
|
||||
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
|
||||
|
||||
-83.8483 -47.2771 -47.2771 -47.2537 -33.5251 -9.3288 -7.9185 4.6231
|
||||
5.5478 5.5478 6.8005 8.4419 8.4419 9.6865 9.6865 10.7213
|
||||
|
||||
k = 0.0000 0.0000-1.0585 ( 1273 PWs) bands (ev):
|
||||
|
||||
-83.8483 -47.2771 -47.2771 -47.2537 -33.5254 -9.4631 -7.6968 3.5684
|
||||
5.5153 5.5153 8.3714 8.5165 8.5165 9.6828 9.6828 10.6060
|
||||
|
||||
highest occupied level (ev): 10.7213
|
||||
|
||||
Writing output data file LiCoO2.save/
|
||||
Done!
|
||||
|
||||
WRITING LINEAR-RESPONSE SUMMARY:
|
||||
|
||||
|
||||
Number of symmetries in the small group of q, nsymq = 12
|
||||
+ the symmetry q -> -q+G
|
||||
|
||||
Symmetry matrices (and vectors of fractional translations if f/=0):
|
||||
|
||||
isym = 1 identity
|
||||
|
||||
cryst. s( 1) = ( 1 0 0 )
|
||||
( 0 1 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
||||
( 0.0000000 1.0000000 -0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 2 180 deg rotation - cart. axis [1,0,0]
|
||||
|
||||
cryst. s( 2) = ( 0 0 -1 )
|
||||
( 0 -1 0 )
|
||||
( -1 0 0 )
|
||||
|
||||
cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
|
||||
( 0.0000000 -1.0000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 -1.0000000 )
|
||||
|
||||
|
||||
isym = 3 120 deg rotation - cryst. axis [0,0,1]
|
||||
|
||||
cryst. s( 3) = ( 0 1 0 )
|
||||
( 0 0 1 )
|
||||
( 1 0 0 )
|
||||
|
||||
cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 )
|
||||
( 0.8660254 -0.5000000 -0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
|
||||
|
||||
cryst. s( 4) = ( 0 0 1 )
|
||||
( 1 0 0 )
|
||||
( 0 1 0 )
|
||||
|
||||
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
|
||||
( -0.8660254 -0.5000000 -0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 5 180 deg rotation - cryst. axis [0,1,0]
|
||||
|
||||
cryst. s( 5) = ( 0 -1 0 )
|
||||
( -1 0 0 )
|
||||
( 0 0 -1 )
|
||||
|
||||
cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 )
|
||||
( -0.8660254 0.5000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 -1.0000000 )
|
||||
|
||||
|
||||
isym = 6 180 deg rotation - cryst. axis [1,1,0]
|
||||
|
||||
cryst. s( 6) = ( -1 0 0 )
|
||||
( 0 0 -1 )
|
||||
( 0 -1 0 )
|
||||
|
||||
cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 )
|
||||
( 0.8660254 0.5000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 -1.0000000 )
|
||||
|
||||
|
||||
isym = 7 inversion
|
||||
|
||||
cryst. s( 7) = ( -1 0 0 )
|
||||
( 0 -1 0 )
|
||||
( 0 0 -1 )
|
||||
|
||||
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
|
||||
( 0.0000000 -1.0000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 -1.0000000 )
|
||||
|
||||
|
||||
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
|
||||
|
||||
cryst. s( 8) = ( 0 0 1 )
|
||||
( 0 1 0 )
|
||||
( 1 0 0 )
|
||||
|
||||
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
|
||||
( 0.0000000 1.0000000 -0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
|
||||
|
||||
cryst. s( 9) = ( 0 -1 0 )
|
||||
( 0 0 -1 )
|
||||
( -1 0 0 )
|
||||
|
||||
cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 )
|
||||
( -0.8660254 0.5000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 -1.0000000 )
|
||||
|
||||
|
||||
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
|
||||
|
||||
cryst. s(10) = ( 0 0 -1 )
|
||||
( -1 0 0 )
|
||||
( 0 -1 0 )
|
||||
|
||||
cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
|
||||
( 0.8660254 0.5000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 -1.0000000 )
|
||||
|
||||
|
||||
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
|
||||
|
||||
cryst. s(11) = ( 0 1 0 )
|
||||
( 1 0 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
|
||||
( 0.8660254 -0.5000000 -0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
|
||||
|
||||
cryst. s(12) = ( 1 0 0 )
|
||||
( 0 0 1 )
|
||||
( 0 1 0 )
|
||||
|
||||
cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 )
|
||||
( -0.8660254 -0.5000000 -0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
This transformation sends q -> -q+G
|
||||
|
||||
isym = 13 identity
|
||||
|
||||
cryst. s(13) = ( 1 0 0 )
|
||||
( 0 1 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s(13) = ( 1.0000000 0.0000000 0.0000000 )
|
||||
( 0.0000000 1.0000000 -0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
G cutoff = 889.6635 ( 3659 G-vectors) FFT grid: ( 60, 60, 60)
|
||||
G cutoff = 444.8318 ( 1286 G-vectors) smooth grid: ( 45, 45, 45)
|
||||
|
||||
Number of k (and k+q if q/=0) points = 8
|
||||
|
||||
cart. coord. (in units 2pi/alat)
|
||||
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
||||
k ( 2) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0000000
|
||||
k ( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
|
||||
k ( 4) = ( 0.8804236 0.5083128 -0.7056775), wk = 0.0000000
|
||||
k ( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
|
||||
k ( 6) = ( 0.8804236 -0.5083128 -0.8820968), wk = 0.0000000
|
||||
k ( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
|
||||
k ( 8) = ( 0.0000000 0.0000000 -1.0585162), wk = 0.0000000
|
||||
|
||||
cryst. coord.
|
||||
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
||||
k ( 2) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
||||
k ( 3) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.7500000
|
||||
k ( 4) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
|
||||
k ( 5) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000
|
||||
k ( 6) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
|
||||
k ( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
|
||||
k ( 8) = ( -1.0000000 -1.0000000 -1.0000000), wk = 0.0000000
|
||||
|
||||
Atomic wfc used for the DFT+U projector are orthogonalized
|
||||
|
||||
Total time spent up to now is:
|
||||
HP : 1.34s CPU 1.37s WALL
|
||||
|
||||
=--------------------------------------------=
|
||||
START SOLVING THE LINEAR SYSTEM
|
||||
=--------------------------------------------=
|
||||
|
||||
atom # 1 q point # 4 iter # 1
|
||||
chi: 1 -0.2691261988
|
||||
chi: 2 -0.1245877074
|
||||
chi: 3 0.1245877074
|
||||
Average number of iter. to solve lin. system: 16.2
|
||||
Total CPU time : 2.0 s
|
||||
|
||||
atom # 1 q point # 4 iter # 2
|
||||
chi: 1 0.1371288802 residue: 0.4062550791
|
||||
chi: 2 0.0866151629 residue: 0.2112028703
|
||||
chi: 3 -0.0866151629 residue: 0.2112028703
|
||||
Average number of iter. to solve lin. system: 12.0
|
||||
Total CPU time : 2.6 s
|
||||
|
||||
atom # 1 q point # 4 iter # 3
|
||||
chi: 1 -0.0921740819 residue: 0.2293029621
|
||||
chi: 2 -0.0323938060 residue: 0.1190089689
|
||||
chi: 3 0.0323938060 residue: 0.1190089689
|
||||
Average number of iter. to solve lin. system: 12.5
|
||||
Total CPU time : 3.2 s
|
||||
|
||||
atom # 1 q point # 4 iter # 4
|
||||
chi: 1 -0.0867779534 residue: 0.0053961284
|
||||
chi: 2 -0.0296314139 residue: 0.0027623921
|
||||
chi: 3 0.0296314139 residue: 0.0027623921
|
||||
Average number of iter. to solve lin. system: 13.0
|
||||
Total CPU time : 3.8 s
|
||||
|
||||
atom # 1 q point # 4 iter # 5
|
||||
chi: 1 -0.0838960444 residue: 0.0028819090
|
||||
chi: 2 -0.0282567858 residue: 0.0013746281
|
||||
chi: 3 0.0282567858 residue: 0.0013746281
|
||||
Average number of iter. to solve lin. system: 13.8
|
||||
Total CPU time : 4.4 s
|
||||
|
||||
atom # 1 q point # 4 iter # 6
|
||||
chi: 1 -0.0840703061 residue: 0.0001742617
|
||||
chi: 2 -0.0284414738 residue: 0.0001846881
|
||||
chi: 3 0.0284414738 residue: 0.0001846881
|
||||
Average number of iter. to solve lin. system: 14.5
|
||||
Total CPU time : 5.1 s
|
||||
|
||||
atom # 1 q point # 4 iter # 7
|
||||
chi: 1 -0.0840390623 residue: 0.0000312438
|
||||
chi: 2 -0.0284177518 residue: 0.0000237220
|
||||
chi: 3 0.0284177518 residue: 0.0000237220
|
||||
Average number of iter. to solve lin. system: 15.0
|
||||
Total CPU time : 5.7 s
|
||||
|
||||
atom # 1 q point # 4 iter # 8
|
||||
chi: 1 -0.0839859583 residue: 0.0000531040
|
||||
chi: 2 -0.0283898447 residue: 0.0000279071
|
||||
chi: 3 0.0283898447 residue: 0.0000279071
|
||||
Average number of iter. to solve lin. system: 14.8
|
||||
Total CPU time : 6.4 s
|
||||
|
||||
atom # 1 q point # 4 iter # 9
|
||||
chi: 1 -0.0840211508 residue: 0.0000351925
|
||||
chi: 2 -0.0284080250 residue: 0.0000181803
|
||||
chi: 3 0.0284080250 residue: 0.0000181803
|
||||
Average number of iter. to solve lin. system: 13.2
|
||||
Total CPU time : 7.1 s
|
||||
|
||||
atom # 1 q point # 4 iter # 10
|
||||
chi: 1 -0.0840209277 residue: 0.0000002231
|
||||
chi: 2 -0.0284080895 residue: 0.0000000645
|
||||
chi: 3 0.0284080895 residue: 0.0000000645
|
||||
Average number of iter. to solve lin. system: 14.0
|
||||
Total CPU time : 7.8 s
|
||||
|
||||
atom # 1 q point # 4 iter # 11
|
||||
chi: 1 -0.0840197718 residue: 0.0000011559
|
||||
chi: 2 -0.0284077594 residue: 0.0000003300
|
||||
chi: 3 0.0284077594 residue: 0.0000003300
|
||||
Average number of iter. to solve lin. system: 14.0
|
||||
Total CPU time : 8.4 s
|
||||
|
||||
atom # 1 q point # 4 iter # 12
|
||||
chi: 1 -0.0840187726 residue: 0.0000009992
|
||||
chi: 2 -0.0284072939 residue: 0.0000004655
|
||||
chi: 3 0.0284072939 residue: 0.0000004655
|
||||
Average number of iter. to solve lin. system: 15.2
|
||||
Total CPU time : 9.0 s
|
||||
|
||||
atom # 1 q point # 4 iter # 13
|
||||
chi: 1 -0.0840189820 residue: 0.0000002094
|
||||
chi: 2 -0.0284074326 residue: 0.0000001387
|
||||
chi: 3 0.0284074326 residue: 0.0000001387
|
||||
Average number of iter. to solve lin. system: 13.2
|
||||
Total CPU time : 9.6 s
|
||||
|
||||
atom # 1 q point # 4 iter # 14
|
||||
chi: 1 -0.0840190743 residue: 0.0000000924
|
||||
chi: 2 -0.0284074852 residue: 0.0000000526
|
||||
chi: 3 0.0284074852 residue: 0.0000000526
|
||||
Average number of iter. to solve lin. system: 14.0
|
||||
Total CPU time : 10.2 s
|
||||
|
||||
atom # 1 q point # 4 iter # 15
|
||||
chi: 1 -0.0840190836 residue: 0.0000000093
|
||||
chi: 2 -0.0284074893 residue: 0.0000000041
|
||||
chi: 3 0.0284074893 residue: 0.0000000041
|
||||
Average number of iter. to solve lin. system: 15.0
|
||||
Total CPU time : 10.8 s
|
||||
|
||||
=--------------------------------------------=
|
||||
CONVERGENCE HAS BEEN REACHED
|
||||
=--------------------------------------------=
|
||||
|
||||
Not all q points were considered. Stopping smoothly...
|
||||
|
||||
|
||||
PRINTING TIMING FROM PWSCF ROUTINES:
|
||||
|
||||
init_run : 0.25s CPU 0.26s WALL ( 1 calls)
|
||||
electrons : 0.52s CPU 0.53s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls)
|
||||
wfcinit:wfcr : 0.06s CPU 0.06s WALL ( 8 calls)
|
||||
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
hinit0 : 0.17s CPU 0.17s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.52s CPU 0.53s WALL ( 1 calls)
|
||||
v_of_rho : 0.03s CPU 0.03s WALL ( 2 calls)
|
||||
v_h : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
v_xc : 0.03s CPU 0.03s WALL ( 2 calls)
|
||||
newd : 0.03s CPU 0.04s WALL ( 2 calls)
|
||||
PAW_pot : 0.04s CPU 0.04s WALL ( 2 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.01s CPU 0.01s WALL ( 88 calls)
|
||||
cegterg : 0.45s CPU 0.46s WALL ( 8 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 4.63s CPU 4.70s WALL ( 1473 calls)
|
||||
s_psi : 0.08s CPU 0.08s WALL ( 2904 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 102 calls)
|
||||
cdiaghg : 0.07s CPU 0.07s WALL ( 110 calls)
|
||||
cegterg:over : 0.01s CPU 0.01s WALL ( 102 calls)
|
||||
cegterg:upda : 0.00s CPU 0.00s WALL ( 102 calls)
|
||||
cegterg:last : 0.00s CPU 0.00s WALL ( 24 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:pot : 4.57s CPU 4.63s WALL ( 1473 calls)
|
||||
h_psi:calbec : 0.07s CPU 0.06s WALL ( 1473 calls)
|
||||
vloc_psi : 4.47s CPU 4.53s WALL ( 1473 calls)
|
||||
add_vuspsi : 0.03s CPU 0.04s WALL ( 1473 calls)
|
||||
vhpsi : 0.05s CPU 0.05s WALL ( 1473 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.16s CPU 0.15s WALL ( 4441 calls)
|
||||
fft : 0.15s CPU 0.15s WALL ( 255 calls)
|
||||
ffts : 0.01s CPU 0.01s WALL ( 32 calls)
|
||||
fftw : 4.67s CPU 4.67s WALL ( 34280 calls)
|
||||
interpolate : 0.02s CPU 0.03s WALL ( 32 calls)
|
||||
davcio : 0.04s CPU 0.06s WALL ( 2097 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatt_xy : 0.51s CPU 0.59s WALL ( 34567 calls)
|
||||
fft_scatt_yz : 1.14s CPU 1.11s WALL ( 34567 calls)
|
||||
|
||||
Hubbard U routines
|
||||
vhpsi : 0.05s CPU 0.05s WALL ( 1473 calls)
|
||||
|
||||
PAW routines
|
||||
PAW_pot : 0.04s CPU 0.04s WALL ( 2 calls)
|
||||
|
||||
init_vloc : 0.05s CPU 0.05s WALL ( 2 calls)
|
||||
init_us_1 : 0.19s CPU 0.19s WALL ( 2 calls)
|
||||
newd : 0.03s CPU 0.04s WALL ( 2 calls)
|
||||
add_vuspsi : 0.03s CPU 0.04s WALL ( 1473 calls)
|
||||
|
||||
PRINTING TIMING FROM HP ROUTINES:
|
||||
|
||||
hp_setup_q : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
hp_init_q : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
hp_solve_lin : 9.27s CPU 9.46s WALL ( 1 calls)
|
||||
hp_dvpsi_per : 0.00s CPU 0.00s WALL ( 60 calls)
|
||||
hp_dnsq : 0.01s CPU 0.01s WALL ( 15 calls)
|
||||
hp_symdnsq : 0.00s CPU 0.00s WALL ( 15 calls)
|
||||
hp_vpsifft : 0.26s CPU 0.27s WALL ( 56 calls)
|
||||
hp_sphi : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
hp_run_nscf : 0.78s CPU 0.80s WALL ( 1 calls)
|
||||
hp_psymdvscf : 1.88s CPU 1.88s WALL ( 15 calls)
|
||||
|
||||
PRINTING TIMING FROM LR MODULE:
|
||||
|
||||
ortho : 0.01s CPU 0.01s WALL ( 60 calls)
|
||||
cgsolve : 4.46s CPU 4.53s WALL ( 60 calls)
|
||||
ch_psi : 4.42s CPU 4.49s WALL ( 1355 calls)
|
||||
incdrhoscf : 0.31s CPU 0.31s WALL ( 60 calls)
|
||||
dv_of_drho : 0.15s CPU 0.15s WALL ( 15 calls)
|
||||
mix_pot : 0.04s CPU 0.06s WALL ( 15 calls)
|
||||
setup_dgc : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
setup_dmuxc : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
setup_nbnd_o : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
cft_wave : 0.24s CPU 0.25s WALL ( 1792 calls)
|
||||
|
||||
USPP ROUTINES:
|
||||
|
||||
newdq : 0.29s CPU 0.29s WALL ( 15 calls)
|
||||
adddvscf : 0.01s CPU 0.01s WALL ( 56 calls)
|
||||
addusdbec : 0.00s CPU 0.00s WALL ( 60 calls)
|
||||
|
||||
HP : 10.61s CPU 10.83s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13:38:40 29Aug2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,9 @@
|
|||
&inputhp
|
||||
prefix = 'LiCoO2',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
perturb_only_atom(1) = .true.
|
||||
sum_pertq = .true.
|
||||
/
|
||||
|
|
@ -0,0 +1,147 @@
|
|||
|
||||
Program HP v.6.3 starts on 29Aug2018 at 13:38:40
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 8 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 8
|
||||
|
||||
=--------------------------------------------------------------------------=
|
||||
|
||||
Calculation of Hubbard parameters from DFPT; please cite this program as
|
||||
|
||||
I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)
|
||||
|
||||
=--------------------------------------------------------------------------=
|
||||
|
||||
Reading data from directory:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/LiCoO2.save/
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
Message from routine read_upf::
|
||||
Pseudo file /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF has been successfully fixed on the fly.
|
||||
To avoid this message in the future you can permanently fix
|
||||
your pseudo files following instructions given in:
|
||||
https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md
|
||||
file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 189 94 28 3658 1285 218
|
||||
Max 190 95 29 3660 1286 219
|
||||
Sum 1517 755 229 29271 10281 1749
|
||||
|
||||
|
||||
Check: negative/imaginary core charge= -0.000017 0.000000
|
||||
--- in v_hubbard ---
|
||||
Hubbard energy 0.0000
|
||||
-------
|
||||
|
||||
|
||||
bravais-lattice index = 5
|
||||
lattice parameter (alat) = 9.3705 (a.u.)
|
||||
unit-cell volume = 217.1091 (a.u.)^3
|
||||
number of atoms/cell = 4
|
||||
number of atomic types = 3
|
||||
kinetic-energy cut-off = 50.00 (Ry)
|
||||
charge density cut-off = 400.00 (Ry)
|
||||
conv. thresh. for NSCF = 1.0E-11
|
||||
conv. thresh. for chi = 1.0E-08
|
||||
Input Hubbard parameters (in eV):
|
||||
U ( 1) = 1.00000E-08
|
||||
U ( 2) = 1.00000E-08
|
||||
|
||||
celldm(1) = 9.37050 celldm(2) = 0.00000 celldm(3) = 0.00000
|
||||
celldm(4) = 0.83874 celldm(5) = 0.00000 celldm(6) = 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 0.2840 -0.1639 0.9447 )
|
||||
a(2) = ( 0.0000 0.3279 0.9447 )
|
||||
a(3) = ( -0.2840 -0.1639 0.9447 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.7608 -1.0166 0.3528 )
|
||||
b(2) = ( 0.0000 2.0333 0.3528 )
|
||||
b(3) = ( -1.7608 -1.0166 0.3528 )
|
||||
|
||||
Atoms inside the unit cell (Cartesian axes):
|
||||
site n. atom mass positions (alat units)
|
||||
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
|
||||
3 O 16.0000 tau( 3) = ( 0.00000 -0.00000 2.09589 )
|
||||
4 Li 7.0000 tau( 4) = ( 0.00000 -0.00000 1.41708 )
|
||||
|
||||
Atom which will be perturbed:
|
||||
|
||||
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
=====================================================================
|
||||
|
||||
PERTURBED ATOM # 1
|
||||
|
||||
site n. atom mass positions (alat units)
|
||||
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
=====================================================================
|
||||
|
||||
The perturbed atom has a type which is unique!
|
||||
|
||||
|
||||
The grid of q-points ( 2, 2, 2) ( 4 q-points ) :
|
||||
N xq(1) xq(2) xq(3) wq
|
||||
1 0.000000000 0.000000000 0.000000000 0.125000000
|
||||
2 0.880423607 0.508312806 -0.176419367 0.375000000
|
||||
3 0.880423607 -0.508312806 -0.352838734 0.375000000
|
||||
4 0.000000000 0.000000000 -0.529258101 0.125000000
|
||||
|
||||
Computing the sum over q of the response occupation matrices...
|
||||
|
||||
q # 1 = 0.000000000 0.000000000 0.000000000
|
||||
|
||||
Number of q in the star = 1
|
||||
List of q in the star:
|
||||
1 0.000000000 0.000000000 0.000000000
|
||||
|
||||
q # 2 = 0.880423607 0.508312806 -0.176419367
|
||||
|
||||
Number of q in the star = 3
|
||||
List of q in the star:
|
||||
1 0.880423607 0.508312806 -0.176419367
|
||||
2 0.880423607 -0.508312806 0.176419367
|
||||
3 0.000000000 1.016625613 0.176419367
|
||||
|
||||
q # 3 = 0.880423607 -0.508312806 -0.352838734
|
||||
|
||||
Number of q in the star = 3
|
||||
List of q in the star:
|
||||
1 0.880423607 -0.508312806 -0.352838734
|
||||
2 0.880423607 0.508312806 0.352838734
|
||||
3 0.000000000 -1.016625613 0.352838734
|
||||
|
||||
q # 4 = 0.000000000 0.000000000 -0.529258101
|
||||
|
||||
Number of q in the star = 1
|
||||
List of q in the star:
|
||||
1 0.000000000 0.000000000 -0.529258101
|
||||
|
||||
HP : 0.51s CPU 0.53s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13:38:41 29Aug2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,10 @@
|
|||
&inputhp
|
||||
prefix = 'LiCoO2',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
perturb_only_atom(2) = .true.
|
||||
start_q = 1
|
||||
last_q = 3
|
||||
/
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,10 @@
|
|||
&inputhp
|
||||
prefix = 'LiCoO2',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
perturb_only_atom(2) = .true.
|
||||
start_q = 4
|
||||
last_q = 6
|
||||
/
|
||||
|
|
@ -0,0 +1,737 @@
|
|||
|
||||
Program HP v.6.3 starts on 29Aug2018 at 13:39:31
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 8 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 8
|
||||
|
||||
=--------------------------------------------------------------------------=
|
||||
|
||||
Calculation of Hubbard parameters from DFPT; please cite this program as
|
||||
|
||||
I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)
|
||||
|
||||
=--------------------------------------------------------------------------=
|
||||
|
||||
Reading data from directory:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/LiCoO2.save/
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
Message from routine read_upf::
|
||||
Pseudo file /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF has been successfully fixed on the fly.
|
||||
To avoid this message in the future you can permanently fix
|
||||
your pseudo files following instructions given in:
|
||||
https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md
|
||||
file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 189 94 28 3658 1285 218
|
||||
Max 190 95 29 3660 1286 219
|
||||
Sum 1517 755 229 29271 10281 1749
|
||||
|
||||
|
||||
Check: negative/imaginary core charge= -0.000017 0.000000
|
||||
--- in v_hubbard ---
|
||||
Hubbard energy 0.0000
|
||||
-------
|
||||
|
||||
|
||||
bravais-lattice index = 5
|
||||
lattice parameter (alat) = 9.3705 (a.u.)
|
||||
unit-cell volume = 217.1091 (a.u.)^3
|
||||
number of atoms/cell = 4
|
||||
number of atomic types = 3
|
||||
kinetic-energy cut-off = 50.00 (Ry)
|
||||
charge density cut-off = 400.00 (Ry)
|
||||
conv. thresh. for NSCF = 1.0E-11
|
||||
conv. thresh. for chi = 1.0E-08
|
||||
Input Hubbard parameters (in eV):
|
||||
U ( 1) = 1.00000E-08
|
||||
U ( 2) = 1.00000E-08
|
||||
|
||||
celldm(1) = 9.37050 celldm(2) = 0.00000 celldm(3) = 0.00000
|
||||
celldm(4) = 0.83874 celldm(5) = 0.00000 celldm(6) = 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 0.2840 -0.1639 0.9447 )
|
||||
a(2) = ( 0.0000 0.3279 0.9447 )
|
||||
a(3) = ( -0.2840 -0.1639 0.9447 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.7608 -1.0166 0.3528 )
|
||||
b(2) = ( 0.0000 2.0333 0.3528 )
|
||||
b(3) = ( -1.7608 -1.0166 0.3528 )
|
||||
|
||||
Atoms inside the unit cell (Cartesian axes):
|
||||
site n. atom mass positions (alat units)
|
||||
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
|
||||
3 O 16.0000 tau( 3) = ( 0.00000 -0.00000 2.09589 )
|
||||
4 Li 7.0000 tau( 4) = ( 0.00000 -0.00000 1.41708 )
|
||||
|
||||
Atom which will be perturbed:
|
||||
|
||||
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
|
||||
|
||||
Reading data from directory:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/LiCoO2.save/
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
Message from routine read_upf::
|
||||
Pseudo file /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF has been successfully fixed on the fly.
|
||||
To avoid this message in the future you can permanently fix
|
||||
your pseudo files following instructions given in:
|
||||
https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md
|
||||
file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 189 94 28 3658 1285 218
|
||||
Max 190 95 29 3660 1286 219
|
||||
Sum 1517 755 229 29271 10281 1749
|
||||
|
||||
|
||||
Check: negative/imaginary core charge= -0.000017 0.000000
|
||||
--- in v_hubbard ---
|
||||
Hubbard energy 0.0000
|
||||
-------
|
||||
|
||||
=====================================================================
|
||||
|
||||
PERTURBED ATOM # 2
|
||||
|
||||
site n. atom mass positions (alat units)
|
||||
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
|
||||
|
||||
=====================================================================
|
||||
|
||||
The perturbed atom has a type which is not unique!
|
||||
Changing the type of the perturbed atom and recomputing the symmetries...
|
||||
The number of symmetries is reduced :
|
||||
nsym = 6 nsym_PWscf = 12
|
||||
Changing the type of the perturbed atom back to its original type...
|
||||
|
||||
|
||||
The grid of q-points ( 2, 2, 2) ( 4 q-points ) :
|
||||
N xq(1) xq(2) xq(3) wq
|
||||
1 0.000000000 0.000000000 0.000000000 0.125000000
|
||||
2 0.880423607 0.508312806 -0.176419367 0.375000000
|
||||
3 0.880423607 -0.508312806 -0.352838734 0.375000000
|
||||
4 0.000000000 0.000000000 -0.529258101 0.125000000
|
||||
|
||||
|
||||
=-------------------------------------------------------------=
|
||||
|
||||
Calculation for q # 4 = ( 0.0000000 0.0000000 -0.5292581 )
|
||||
|
||||
=-------------------------------------------------------------=
|
||||
|
||||
Performing NSCF calculation at all points k and k+q...
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 189 94 30 3658 1285 233
|
||||
Max 190 95 31 3660 1286 234
|
||||
Sum 1517 755 241 29271 10281 1865
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 5
|
||||
lattice parameter (alat) = 9.3705 a.u.
|
||||
unit-cell volume = 217.1091 (a.u.)^3
|
||||
number of atoms/cell = 4
|
||||
number of atomic types = 3
|
||||
number of electrons = 32.00
|
||||
number of Kohn-Sham states= 16
|
||||
kinetic-energy cutoff = 50.0000 Ry
|
||||
charge density cutoff = 400.0000 Ry
|
||||
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
||||
|
||||
celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 0.283954 -0.163941 0.944719 )
|
||||
a(2) = ( 0.000000 0.327882 0.944719 )
|
||||
a(3) = ( -0.283954 -0.163941 0.944719 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.760847 -1.016626 0.352839 )
|
||||
b(2) = ( 0.000000 2.033251 0.352839 )
|
||||
b(3) = ( -1.760847 -1.016626 0.352839 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Co read from file:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/co_pbesol_v1.2.uspp.F.UPF
|
||||
MD5 check sum: 3b4cd4e7cc7df4da9fdede0fd33e2193
|
||||
Pseudo is Ultrasoft + core correction, Zval = 17.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 863 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200
|
||||
1.200 1.200
|
||||
|
||||
PseudoPot. # 2 for O read from file:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF
|
||||
MD5 check sum: 433e5d6bca876f33b592d2bdaf67ea28
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
|
||||
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
||||
Shape of augmentation charge: BESSEL
|
||||
Using radial grid of 1095 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
PseudoPot. # 3 for Li read from file:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/li_pbesol_v1.4.uspp.F.UPF
|
||||
MD5 check sum: aa28d9aeea6a965f2dc95ee9517b3536
|
||||
Pseudo is Ultrasoft, Zval = 3.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 751 points, 5 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 0
|
||||
l(4) = 1
|
||||
l(5) = 1
|
||||
Q(r) pseudized with 10 coefficients, rinner = 1.150 1.150 1.150
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Co 17.00 59.00000 Co( 1.00)
|
||||
O 6.00 16.00000 O ( 1.00)
|
||||
Li 3.00 7.00000 Li( 1.00)
|
||||
|
||||
|
||||
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
|
||||
atomic species L U alpha J0 beta
|
||||
Co 2 0.0000 0.0000 0.0000 0.0000
|
||||
O 1 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
|
||||
|
||||
6 Sym. Ops. (no inversion) found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
|
||||
3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
|
||||
4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
|
||||
|
||||
number of k points= 8
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
||||
k( 2) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0000000
|
||||
k( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
|
||||
k( 4) = ( 0.8804236 0.5083128 -0.7056775), wk = 0.0000000
|
||||
k( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
|
||||
k( 6) = ( 0.8804236 -0.5083128 -0.8820968), wk = 0.0000000
|
||||
k( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
|
||||
k( 8) = ( 0.0000000 0.0000000 -1.0585162), wk = 0.0000000
|
||||
|
||||
Dense grid: 29271 G-vectors FFT dimensions: ( 60, 60, 60)
|
||||
|
||||
Smooth grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
|
||||
|
||||
Estimated max dynamical RAM per process > 20.55 MB
|
||||
|
||||
Estimated total dynamical RAM > 164.40 MB
|
||||
|
||||
Check: negative/imaginary core charge= -0.000017 0.000000
|
||||
|
||||
The potential is recalculated from file :
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/HP/LiCoO2.save/charge-density
|
||||
|
||||
Number of +U iterations with fixed ns = 0
|
||||
Starting occupations:
|
||||
--- enter write_ns ---
|
||||
LDA+U parameters:
|
||||
U( 1) = 0.00000001
|
||||
alpha( 1) = 0.00000000
|
||||
U( 2) = 0.00000001
|
||||
alpha( 2) = 0.00000000
|
||||
atom 1 Tr[ns(na)] = 7.45591
|
||||
eigenvalues:
|
||||
0.415 0.415 0.966 0.966 0.967
|
||||
eigenvectors:
|
||||
0.000 0.000 0.000 0.000 1.000
|
||||
0.474 0.174 0.021 0.331 0.000
|
||||
0.174 0.474 0.331 0.021 0.000
|
||||
0.094 0.258 0.609 0.039 0.000
|
||||
0.258 0.094 0.039 0.609 0.000
|
||||
occupations:
|
||||
0.967 0.000 0.000 0.000 0.000
|
||||
0.000 0.609 0.000 -0.000 -0.263
|
||||
0.000 0.000 0.609 -0.263 0.000
|
||||
0.000 -0.000 -0.263 0.772 -0.000
|
||||
0.000 -0.263 0.000 -0.000 0.772
|
||||
atom 2 Tr[ns(na)] = 4.68374
|
||||
eigenvalues:
|
||||
0.769 0.769 0.804
|
||||
eigenvectors:
|
||||
0.000 0.000 1.000
|
||||
0.944 0.056 0.000
|
||||
0.056 0.944 0.000
|
||||
occupations:
|
||||
0.804 -0.000 0.000
|
||||
-0.000 0.769 -0.000
|
||||
0.000 -0.000 0.769
|
||||
atom 3 Tr[ns(na)] = 4.68374
|
||||
eigenvalues:
|
||||
0.769 0.769 0.804
|
||||
eigenvectors:
|
||||
0.000 0.000 1.000
|
||||
0.944 0.056 0.000
|
||||
0.056 0.944 0.000
|
||||
occupations:
|
||||
0.804 -0.000 0.000
|
||||
-0.000 0.769 -0.000
|
||||
0.000 -0.000 0.769
|
||||
N of occupied +U levels = 16.823396
|
||||
--- exit write_ns ---
|
||||
Atomic wfc used for LDA+U Projector are orthogonalized
|
||||
Starting wfcs are 26 atomic wfcs
|
||||
Checking if some PAW data can be deallocated...
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
|
||||
ethr = 1.00E-11, avg # of iterations = 12.8
|
||||
|
||||
total cpu time spent up to now is -1.0 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1273 PWs) bands (ev):
|
||||
|
||||
-83.8483 -47.2771 -47.2771 -47.2537 -33.5254 -9.4631 -7.6968 3.5684
|
||||
5.5153 5.5153 8.3714 8.5165 8.5165 9.6828 9.6828 10.6060
|
||||
|
||||
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
|
||||
|
||||
-83.8483 -47.2771 -47.2771 -47.2537 -33.5251 -9.3288 -7.9185 4.6231
|
||||
5.5478 5.5478 6.8005 8.4419 8.4419 9.6865 9.6865 10.7213
|
||||
|
||||
k = 0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
|
||||
|
||||
-83.8406 -47.3560 -47.2960 -47.2412 -33.4862 -7.8380 -7.6827 3.3512
|
||||
4.9028 5.3852 5.7234 6.9794 7.2201 9.7334 10.3680 10.6880
|
||||
|
||||
k = 0.8804 0.5083-0.7057 ( 1284 PWs) bands (ev):
|
||||
|
||||
-83.8406 -47.3560 -47.2960 -47.2411 -33.4862 -7.8064 -7.7034 3.2202
|
||||
4.1637 5.8851 6.4326 6.9614 7.1234 9.5075 10.3697 10.6699
|
||||
|
||||
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
|
||||
|
||||
-83.8406 -47.3560 -47.2960 -47.2411 -33.4862 -7.8064 -7.7034 3.2202
|
||||
4.1637 5.8851 6.4326 6.9614 7.1234 9.5075 10.3697 10.6699
|
||||
|
||||
k = 0.8804-0.5083-0.8821 ( 1296 PWs) bands (ev):
|
||||
|
||||
-83.8406 -47.3560 -47.2960 -47.2412 -33.4862 -7.8380 -7.6827 3.3512
|
||||
4.9028 5.3852 5.7234 6.9794 7.2201 9.7334 10.3680 10.6880
|
||||
|
||||
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
|
||||
|
||||
-83.8483 -47.2771 -47.2771 -47.2537 -33.5251 -9.3288 -7.9185 4.6231
|
||||
5.5478 5.5478 6.8005 8.4419 8.4419 9.6865 9.6865 10.7213
|
||||
|
||||
k = 0.0000 0.0000-1.0585 ( 1273 PWs) bands (ev):
|
||||
|
||||
-83.8483 -47.2771 -47.2771 -47.2537 -33.5254 -9.4631 -7.6968 3.5684
|
||||
5.5153 5.5153 8.3714 8.5165 8.5165 9.6828 9.6828 10.6060
|
||||
|
||||
highest occupied level (ev): 10.7213
|
||||
|
||||
Writing output data file LiCoO2.save/
|
||||
Done!
|
||||
|
||||
WRITING LINEAR-RESPONSE SUMMARY:
|
||||
|
||||
|
||||
Number of symmetries in the small group of q, nsymq = 6
|
||||
+ the symmetry q -> -q+G
|
||||
|
||||
Symmetry matrices (and vectors of fractional translations if f/=0):
|
||||
|
||||
isym = 1 identity
|
||||
|
||||
cryst. s( 1) = ( 1 0 0 )
|
||||
( 0 1 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
||||
( 0.0000000 1.0000000 -0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 2 120 deg rotation - cryst. axis [0,0,1]
|
||||
|
||||
cryst. s( 2) = ( 0 1 0 )
|
||||
( 0 0 1 )
|
||||
( 1 0 0 )
|
||||
|
||||
cart. s( 2) = ( -0.5000000 -0.8660254 -0.0000000 )
|
||||
( 0.8660254 -0.5000000 -0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 3 120 deg rotation - cryst. axis [0,0,-1]
|
||||
|
||||
cryst. s( 3) = ( 0 0 1 )
|
||||
( 1 0 0 )
|
||||
( 0 1 0 )
|
||||
|
||||
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
|
||||
( -0.8660254 -0.5000000 -0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
|
||||
|
||||
cryst. s( 4) = ( 0 0 1 )
|
||||
( 0 1 0 )
|
||||
( 1 0 0 )
|
||||
|
||||
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
|
||||
( 0.0000000 1.0000000 -0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0]
|
||||
|
||||
cryst. s( 5) = ( 0 1 0 )
|
||||
( 1 0 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 )
|
||||
( 0.8660254 -0.5000000 -0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0]
|
||||
|
||||
cryst. s( 6) = ( 1 0 0 )
|
||||
( 0 0 1 )
|
||||
( 0 1 0 )
|
||||
|
||||
cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 )
|
||||
( -0.8660254 -0.5000000 -0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
This transformation sends q -> -q+G
|
||||
|
||||
isym = 7 identity
|
||||
|
||||
cryst. s( 7) = ( 1 0 0 )
|
||||
( 0 1 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 )
|
||||
( 0.0000000 1.0000000 -0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
G cutoff = 889.6635 ( 3659 G-vectors) FFT grid: ( 60, 60, 60)
|
||||
G cutoff = 444.8318 ( 1286 G-vectors) smooth grid: ( 45, 45, 45)
|
||||
|
||||
Number of k (and k+q if q/=0) points = 8
|
||||
|
||||
cart. coord. (in units 2pi/alat)
|
||||
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
||||
k ( 2) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0000000
|
||||
k ( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
|
||||
k ( 4) = ( 0.8804236 0.5083128 -0.7056775), wk = 0.0000000
|
||||
k ( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
|
||||
k ( 6) = ( 0.8804236 -0.5083128 -0.8820968), wk = 0.0000000
|
||||
k ( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
|
||||
k ( 8) = ( 0.0000000 0.0000000 -1.0585162), wk = 0.0000000
|
||||
|
||||
cryst. coord.
|
||||
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
||||
k ( 2) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
||||
k ( 3) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.7500000
|
||||
k ( 4) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
|
||||
k ( 5) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000
|
||||
k ( 6) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
|
||||
k ( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
|
||||
k ( 8) = ( -1.0000000 -1.0000000 -1.0000000), wk = 0.0000000
|
||||
|
||||
Atomic wfc used for the DFT+U projector are orthogonalized
|
||||
|
||||
Total time spent up to now is:
|
||||
HP : 1.77s CPU 1.82s WALL
|
||||
|
||||
=--------------------------------------------=
|
||||
START SOLVING THE LINEAR SYSTEM
|
||||
=--------------------------------------------=
|
||||
|
||||
atom # 2 q point # 4 iter # 1
|
||||
chi: 1 -0.1245877074
|
||||
chi: 2 -0.2308781316
|
||||
chi: 3 -0.0543256440
|
||||
Average number of iter. to solve lin. system: 35.0
|
||||
Total CPU time : 2.7 s
|
||||
|
||||
atom # 2 q point # 4 iter # 2
|
||||
chi: 1 0.0866136463 residue: 0.2112013537
|
||||
chi: 2 0.1576990020 residue: 0.3885771336
|
||||
chi: 3 0.0994215485 residue: 0.1537471924
|
||||
Average number of iter. to solve lin. system: 14.0
|
||||
Total CPU time : 3.3 s
|
||||
|
||||
atom # 2 q point # 4 iter # 3
|
||||
chi: 1 -0.0084499554 residue: 0.0950636017
|
||||
chi: 2 -0.0481919566 residue: 0.2058909586
|
||||
chi: 3 -0.0088834465 residue: 0.1083049950
|
||||
Average number of iter. to solve lin. system: 13.0
|
||||
Total CPU time : 3.8 s
|
||||
|
||||
atom # 2 q point # 4 iter # 4
|
||||
chi: 1 -0.0320960058 residue: 0.0236460503
|
||||
chi: 2 -0.0614623614 residue: 0.0132704047
|
||||
chi: 3 0.0011082797 residue: 0.0099917262
|
||||
Average number of iter. to solve lin. system: 14.5
|
||||
Total CPU time : 4.4 s
|
||||
|
||||
atom # 2 q point # 4 iter # 5
|
||||
chi: 1 -0.0295625315 residue: 0.0025334743
|
||||
chi: 2 -0.0634909919 residue: 0.0020286306
|
||||
chi: 3 -0.0048449977 residue: 0.0059532775
|
||||
Average number of iter. to solve lin. system: 14.0
|
||||
Total CPU time : 4.9 s
|
||||
|
||||
atom # 2 q point # 4 iter # 6
|
||||
chi: 1 -0.0287907483 residue: 0.0007717831
|
||||
chi: 2 -0.0635228905 residue: 0.0000318986
|
||||
chi: 3 -0.0058127080 residue: 0.0009677102
|
||||
Average number of iter. to solve lin. system: 15.8
|
||||
Total CPU time : 5.5 s
|
||||
|
||||
atom # 2 q point # 4 iter # 7
|
||||
chi: 1 -0.0280153677 residue: 0.0007753806
|
||||
chi: 2 -0.0630257184 residue: 0.0004971721
|
||||
chi: 3 -0.0060903006 residue: 0.0002775927
|
||||
Average number of iter. to solve lin. system: 16.0
|
||||
Total CPU time : 6.0 s
|
||||
|
||||
atom # 2 q point # 4 iter # 8
|
||||
chi: 1 -0.0283628706 residue: 0.0003475029
|
||||
chi: 2 -0.0630723359 residue: 0.0000466175
|
||||
chi: 3 -0.0057433627 residue: 0.0003469379
|
||||
Average number of iter. to solve lin. system: 14.8
|
||||
Total CPU time : 6.6 s
|
||||
|
||||
atom # 2 q point # 4 iter # 9
|
||||
chi: 1 -0.0283812517 residue: 0.0000183811
|
||||
chi: 2 -0.0630855279 residue: 0.0000131920
|
||||
chi: 3 -0.0057325769 residue: 0.0000107859
|
||||
Average number of iter. to solve lin. system: 15.5
|
||||
Total CPU time : 7.1 s
|
||||
|
||||
atom # 2 q point # 4 iter # 10
|
||||
chi: 1 -0.0284190827 residue: 0.0000378310
|
||||
chi: 2 -0.0631122998 residue: 0.0000267719
|
||||
chi: 3 -0.0057164283 residue: 0.0000161486
|
||||
Average number of iter. to solve lin. system: 16.8
|
||||
Total CPU time : 7.7 s
|
||||
|
||||
atom # 2 q point # 4 iter # 11
|
||||
chi: 1 -0.0284034019 residue: 0.0000156808
|
||||
chi: 2 -0.0631027202 residue: 0.0000095796
|
||||
chi: 3 -0.0057251910 residue: 0.0000087627
|
||||
Average number of iter. to solve lin. system: 15.8
|
||||
Total CPU time : 8.3 s
|
||||
|
||||
atom # 2 q point # 4 iter # 12
|
||||
chi: 1 -0.0284071818 residue: 0.0000037799
|
||||
chi: 2 -0.0631054810 residue: 0.0000027608
|
||||
chi: 3 -0.0057236327 residue: 0.0000015583
|
||||
Average number of iter. to solve lin. system: 16.0
|
||||
Total CPU time : 8.9 s
|
||||
|
||||
atom # 2 q point # 4 iter # 13
|
||||
chi: 1 -0.0284081163 residue: 0.0000009345
|
||||
chi: 2 -0.0631057603 residue: 0.0000002793
|
||||
chi: 3 -0.0057226790 residue: 0.0000009537
|
||||
Average number of iter. to solve lin. system: 16.5
|
||||
Total CPU time : 9.5 s
|
||||
|
||||
atom # 2 q point # 4 iter # 14
|
||||
chi: 1 -0.0284073668 residue: 0.0000007496
|
||||
chi: 2 -0.0631056661 residue: 0.0000000942
|
||||
chi: 3 -0.0057234436 residue: 0.0000007646
|
||||
Average number of iter. to solve lin. system: 15.8
|
||||
Total CPU time : 10.0 s
|
||||
|
||||
atom # 2 q point # 4 iter # 15
|
||||
chi: 1 -0.0284075411 residue: 0.0000001744
|
||||
chi: 2 -0.0631057355 residue: 0.0000000694
|
||||
chi: 3 -0.0057233019 residue: 0.0000001416
|
||||
Average number of iter. to solve lin. system: 16.0
|
||||
Total CPU time : 10.6 s
|
||||
|
||||
atom # 2 q point # 4 iter # 16
|
||||
chi: 1 -0.0284074920 residue: 0.0000000492
|
||||
chi: 2 -0.0631056914 residue: 0.0000000441
|
||||
chi: 3 -0.0057233104 residue: 0.0000000084
|
||||
Average number of iter. to solve lin. system: 16.5
|
||||
Total CPU time : 11.3 s
|
||||
|
||||
atom # 2 q point # 4 iter # 17
|
||||
chi: 1 -0.0284074973 residue: 0.0000000053
|
||||
chi: 2 -0.0631056988 residue: 0.0000000074
|
||||
chi: 3 -0.0057233111 residue: 0.0000000008
|
||||
Average number of iter. to solve lin. system: 15.8
|
||||
Total CPU time : 11.9 s
|
||||
|
||||
=--------------------------------------------=
|
||||
CONVERGENCE HAS BEEN REACHED
|
||||
=--------------------------------------------=
|
||||
|
||||
Not all q points were considered. Stopping smoothly...
|
||||
|
||||
|
||||
PRINTING TIMING FROM PWSCF ROUTINES:
|
||||
|
||||
init_run : 0.25s CPU 0.25s WALL ( 1 calls)
|
||||
electrons : 0.50s CPU 0.50s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls)
|
||||
wfcinit:wfcr : 0.06s CPU 0.06s WALL ( 8 calls)
|
||||
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
hinit0 : 0.18s CPU 0.18s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.50s CPU 0.50s WALL ( 1 calls)
|
||||
v_of_rho : 0.04s CPU 0.04s WALL ( 3 calls)
|
||||
v_h : 0.00s CPU 0.00s WALL ( 3 calls)
|
||||
v_xc : 0.04s CPU 0.04s WALL ( 3 calls)
|
||||
newd : 0.04s CPU 0.05s WALL ( 3 calls)
|
||||
PAW_pot : 0.05s CPU 0.05s WALL ( 3 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.01s CPU 0.01s WALL ( 96 calls)
|
||||
cegterg : 0.44s CPU 0.44s WALL ( 8 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 5.64s CPU 5.73s WALL ( 1866 calls)
|
||||
s_psi : 0.10s CPU 0.10s WALL ( 3698 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 102 calls)
|
||||
cdiaghg : 0.07s CPU 0.07s WALL ( 110 calls)
|
||||
cegterg:over : 0.01s CPU 0.01s WALL ( 102 calls)
|
||||
cegterg:upda : 0.00s CPU 0.00s WALL ( 102 calls)
|
||||
cegterg:last : 0.00s CPU 0.00s WALL ( 24 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:pot : 5.58s CPU 5.66s WALL ( 1866 calls)
|
||||
h_psi:calbec : 0.08s CPU 0.07s WALL ( 1866 calls)
|
||||
vloc_psi : 5.45s CPU 5.54s WALL ( 1866 calls)
|
||||
add_vuspsi : 0.04s CPU 0.05s WALL ( 1866 calls)
|
||||
vhpsi : 0.06s CPU 0.06s WALL ( 1866 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.18s CPU 0.17s WALL ( 5636 calls)
|
||||
fft : 0.15s CPU 0.15s WALL ( 298 calls)
|
||||
ffts : 0.01s CPU 0.01s WALL ( 36 calls)
|
||||
fftw : 5.58s CPU 5.61s WALL ( 44072 calls)
|
||||
interpolate : 0.02s CPU 0.03s WALL ( 36 calls)
|
||||
davcio : 0.05s CPU 0.07s WALL ( 2590 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatt_xy : 0.70s CPU 0.74s WALL ( 44406 calls)
|
||||
fft_scatt_yz : 1.14s CPU 1.13s WALL ( 44406 calls)
|
||||
|
||||
Hubbard U routines
|
||||
vhpsi : 0.06s CPU 0.06s WALL ( 1866 calls)
|
||||
|
||||
PAW routines
|
||||
PAW_pot : 0.05s CPU 0.05s WALL ( 3 calls)
|
||||
|
||||
init_vloc : 0.08s CPU 0.08s WALL ( 3 calls)
|
||||
init_us_1 : 0.28s CPU 0.29s WALL ( 3 calls)
|
||||
newd : 0.04s CPU 0.05s WALL ( 3 calls)
|
||||
add_vuspsi : 0.04s CPU 0.05s WALL ( 1866 calls)
|
||||
|
||||
PRINTING TIMING FROM HP ROUTINES:
|
||||
|
||||
hp_setup_q : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
hp_init_q : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
hp_solve_lin : 9.86s CPU 10.05s WALL ( 1 calls)
|
||||
hp_dvpsi_per : 0.00s CPU 0.00s WALL ( 68 calls)
|
||||
hp_dnsq : 0.01s CPU 0.01s WALL ( 17 calls)
|
||||
hp_symdnsq : 0.00s CPU 0.00s WALL ( 17 calls)
|
||||
hp_vpsifft : 0.29s CPU 0.30s WALL ( 64 calls)
|
||||
hp_sphi : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
hp_run_nscf : 0.76s CPU 0.77s WALL ( 1 calls)
|
||||
hp_psymdvscf : 1.15s CPU 1.16s WALL ( 17 calls)
|
||||
|
||||
PRINTING TIMING FROM LR MODULE:
|
||||
|
||||
ortho : 0.01s CPU 0.01s WALL ( 68 calls)
|
||||
cgsolve : 5.54s CPU 5.64s WALL ( 68 calls)
|
||||
ch_psi : 5.49s CPU 5.59s WALL ( 1748 calls)
|
||||
incdrhoscf : 0.33s CPU 0.33s WALL ( 68 calls)
|
||||
dv_of_drho : 0.16s CPU 0.16s WALL ( 17 calls)
|
||||
mix_pot : 0.06s CPU 0.07s WALL ( 17 calls)
|
||||
setup_dgc : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
setup_dmuxc : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
setup_nbnd_o : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
cft_wave : 0.27s CPU 0.28s WALL ( 2048 calls)
|
||||
|
||||
USPP ROUTINES:
|
||||
|
||||
newdq : 0.31s CPU 0.31s WALL ( 17 calls)
|
||||
adddvscf : 0.01s CPU 0.01s WALL ( 64 calls)
|
||||
addusdbec : 0.00s CPU 0.00s WALL ( 68 calls)
|
||||
|
||||
HP : 11.63s CPU 11.88s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13:39:43 29Aug2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,9 @@
|
|||
&inputhp
|
||||
prefix = 'LiCoO2',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
perturb_only_atom(2) = .true.
|
||||
sum_pertq = .true.
|
||||
/
|
||||
|
|
@ -0,0 +1,179 @@
|
|||
|
||||
Program HP v.6.3 starts on 29Aug2018 at 13:39:43
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 8 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 8
|
||||
|
||||
=--------------------------------------------------------------------------=
|
||||
|
||||
Calculation of Hubbard parameters from DFPT; please cite this program as
|
||||
|
||||
I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)
|
||||
|
||||
=--------------------------------------------------------------------------=
|
||||
|
||||
Reading data from directory:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/LiCoO2.save/
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
Message from routine read_upf::
|
||||
Pseudo file /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF has been successfully fixed on the fly.
|
||||
To avoid this message in the future you can permanently fix
|
||||
your pseudo files following instructions given in:
|
||||
https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md
|
||||
file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 189 94 28 3658 1285 218
|
||||
Max 190 95 29 3660 1286 219
|
||||
Sum 1517 755 229 29271 10281 1749
|
||||
|
||||
|
||||
Check: negative/imaginary core charge= -0.000017 0.000000
|
||||
--- in v_hubbard ---
|
||||
Hubbard energy 0.0000
|
||||
-------
|
||||
|
||||
|
||||
bravais-lattice index = 5
|
||||
lattice parameter (alat) = 9.3705 (a.u.)
|
||||
unit-cell volume = 217.1091 (a.u.)^3
|
||||
number of atoms/cell = 4
|
||||
number of atomic types = 3
|
||||
kinetic-energy cut-off = 50.00 (Ry)
|
||||
charge density cut-off = 400.00 (Ry)
|
||||
conv. thresh. for NSCF = 1.0E-11
|
||||
conv. thresh. for chi = 1.0E-08
|
||||
Input Hubbard parameters (in eV):
|
||||
U ( 1) = 1.00000E-08
|
||||
U ( 2) = 1.00000E-08
|
||||
|
||||
celldm(1) = 9.37050 celldm(2) = 0.00000 celldm(3) = 0.00000
|
||||
celldm(4) = 0.83874 celldm(5) = 0.00000 celldm(6) = 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 0.2840 -0.1639 0.9447 )
|
||||
a(2) = ( 0.0000 0.3279 0.9447 )
|
||||
a(3) = ( -0.2840 -0.1639 0.9447 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.7608 -1.0166 0.3528 )
|
||||
b(2) = ( 0.0000 2.0333 0.3528 )
|
||||
b(3) = ( -1.7608 -1.0166 0.3528 )
|
||||
|
||||
Atoms inside the unit cell (Cartesian axes):
|
||||
site n. atom mass positions (alat units)
|
||||
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
|
||||
3 O 16.0000 tau( 3) = ( 0.00000 -0.00000 2.09589 )
|
||||
4 Li 7.0000 tau( 4) = ( 0.00000 -0.00000 1.41708 )
|
||||
|
||||
Atom which will be perturbed:
|
||||
|
||||
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
|
||||
|
||||
Reading data from directory:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/LiCoO2.save/
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
Message from routine read_upf::
|
||||
Pseudo file /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF has been successfully fixed on the fly.
|
||||
To avoid this message in the future you can permanently fix
|
||||
your pseudo files following instructions given in:
|
||||
https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md
|
||||
file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 189 94 28 3658 1285 218
|
||||
Max 190 95 29 3660 1286 219
|
||||
Sum 1517 755 229 29271 10281 1749
|
||||
|
||||
|
||||
Check: negative/imaginary core charge= -0.000017 0.000000
|
||||
--- in v_hubbard ---
|
||||
Hubbard energy 0.0000
|
||||
-------
|
||||
|
||||
=====================================================================
|
||||
|
||||
PERTURBED ATOM # 2
|
||||
|
||||
site n. atom mass positions (alat units)
|
||||
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
|
||||
|
||||
=====================================================================
|
||||
|
||||
The perturbed atom has a type which is not unique!
|
||||
Changing the type of the perturbed atom and recomputing the symmetries...
|
||||
The number of symmetries is reduced :
|
||||
nsym = 6 nsym_PWscf = 12
|
||||
Changing the type of the perturbed atom back to its original type...
|
||||
|
||||
|
||||
The grid of q-points ( 2, 2, 2) ( 4 q-points ) :
|
||||
N xq(1) xq(2) xq(3) wq
|
||||
1 0.000000000 0.000000000 0.000000000 0.125000000
|
||||
2 0.880423607 0.508312806 -0.176419367 0.375000000
|
||||
3 0.880423607 -0.508312806 -0.352838734 0.375000000
|
||||
4 0.000000000 0.000000000 -0.529258101 0.125000000
|
||||
|
||||
Computing the sum over q of the response occupation matrices...
|
||||
|
||||
q # 1 = 0.000000000 0.000000000 0.000000000
|
||||
|
||||
Number of q in the star = 1
|
||||
List of q in the star:
|
||||
1 0.000000000 0.000000000 0.000000000
|
||||
|
||||
q # 2 = 0.880423607 0.508312806 -0.176419367
|
||||
|
||||
Number of q in the star = 3
|
||||
List of q in the star:
|
||||
1 0.880423607 0.508312806 -0.176419367
|
||||
2 0.000000000 -1.016625613 -0.176419367
|
||||
3 -0.880423607 0.508312806 -0.176419367
|
||||
|
||||
q # 3 = 0.880423607 -0.508312806 -0.352838734
|
||||
|
||||
Number of q in the star = 3
|
||||
List of q in the star:
|
||||
1 0.880423607 -0.508312806 -0.352838734
|
||||
2 -0.880423607 -0.508312806 -0.352838734
|
||||
3 0.000000000 1.016625613 -0.352838734
|
||||
|
||||
q # 4 = 0.000000000 0.000000000 -0.529258101
|
||||
|
||||
Number of q in the star = 1
|
||||
List of q in the star:
|
||||
1 0.000000000 0.000000000 -0.529258101
|
||||
|
||||
HP : 1.00s CPU 1.04s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13:39:44 29Aug2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,8 @@
|
|||
&inputhp
|
||||
prefix = 'LiCoO2',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
collect_chi = .true.
|
||||
/
|
||||
|
|
@ -0,0 +1,102 @@
|
|||
|
||||
Program HP v.6.3 starts on 29Aug2018 at 13:39:44
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 8 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 8
|
||||
|
||||
=--------------------------------------------------------------------------=
|
||||
|
||||
Calculation of Hubbard parameters from DFPT; please cite this program as
|
||||
|
||||
I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)
|
||||
|
||||
=--------------------------------------------------------------------------=
|
||||
|
||||
Reading data from directory:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/LiCoO2.save/
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
Message from routine read_upf::
|
||||
Pseudo file /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF has been successfully fixed on the fly.
|
||||
To avoid this message in the future you can permanently fix
|
||||
your pseudo files following instructions given in:
|
||||
https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md
|
||||
file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 189 94 28 3658 1285 218
|
||||
Max 190 95 29 3660 1286 219
|
||||
Sum 1517 755 229 29271 10281 1749
|
||||
|
||||
|
||||
Check: negative/imaginary core charge= -0.000017 0.000000
|
||||
--- in v_hubbard ---
|
||||
Hubbard energy 0.0000
|
||||
-------
|
||||
|
||||
|
||||
bravais-lattice index = 5
|
||||
lattice parameter (alat) = 9.3705 (a.u.)
|
||||
unit-cell volume = 217.1091 (a.u.)^3
|
||||
number of atoms/cell = 4
|
||||
number of atomic types = 3
|
||||
kinetic-energy cut-off = 50.00 (Ry)
|
||||
charge density cut-off = 400.00 (Ry)
|
||||
conv. thresh. for NSCF = 1.0E-11
|
||||
conv. thresh. for chi = 1.0E-08
|
||||
Input Hubbard parameters (in eV):
|
||||
U ( 1) = 1.00000E-08
|
||||
U ( 2) = 1.00000E-08
|
||||
|
||||
celldm(1) = 9.37050 celldm(2) = 0.00000 celldm(3) = 0.00000
|
||||
celldm(4) = 0.83874 celldm(5) = 0.00000 celldm(6) = 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 0.2840 -0.1639 0.9447 )
|
||||
a(2) = ( 0.0000 0.3279 0.9447 )
|
||||
a(3) = ( -0.2840 -0.1639 0.9447 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.7608 -1.0166 0.3528 )
|
||||
b(2) = ( 0.0000 2.0333 0.3528 )
|
||||
b(3) = ( -1.7608 -1.0166 0.3528 )
|
||||
|
||||
Atoms inside the unit cell (Cartesian axes):
|
||||
site n. atom mass positions (alat units)
|
||||
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
|
||||
3 O 16.0000 tau( 3) = ( 0.00000 -0.00000 2.09589 )
|
||||
4 Li 7.0000 tau( 4) = ( 0.00000 -0.00000 1.41708 )
|
||||
|
||||
List of 2 atoms which will be perturbed (one at a time):
|
||||
|
||||
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
|
||||
|
||||
Post-processing calculation of Hubbard parameters ...
|
||||
|
||||
|
||||
HP : 0.53s CPU 0.56s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13:39:45 29Aug2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,37 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='LiCoO2'
|
||||
pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/'
|
||||
outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 5,
|
||||
celldm(1) = 9.3705,
|
||||
celldm(4) = 0.83874,
|
||||
nat = 4,
|
||||
ntyp = 3,
|
||||
ecutwfc = 50.0
|
||||
ecutrho = 400.0
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
Hubbard_U(2) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Co 59.0 co_pbesol_v1.2.uspp.F.UPF
|
||||
O 16.0 O.pbesol-n-kjpaw_psl.0.1.UPF
|
||||
Li 7.0 li_pbesol_v1.4.uspp.F.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
Co 0.0000000000 0.0000000000 0.0000000000
|
||||
O 0.2604885000 0.2604885000 0.2604885000
|
||||
O 0.7395115000 0.7395115000 0.7395115000
|
||||
Li 0.5000000000 0.5000000000 0.5000000000
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,242 @@
|
|||
#!/bin/sh
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# check whether ECHO has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw.x and hp.x to calculate"
|
||||
$ECHO "the Hubbard U parameters for Co and O in LiCoO2."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x hp.x"
|
||||
PSEUDO_LIST="co_pbesol_v1.2.uspp.F.UPF O.pbesol-n-kjpaw_psl.0.1.UPF li_pbesol_v1.4.uspp.F.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
$ECHO
|
||||
$ECHO " Pseudopotentials were selected from the SSSP library:"
|
||||
$ECHO " https://www.materialscloud.org/discover/sssp/table/precision\c"
|
||||
$ECHO
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
HP_COMMAND="$PARA_PREFIX $BIN_DIR/hp.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running hp.x as: $HP_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
PREFIX='LiCoO2'
|
||||
|
||||
# The PWscf self-consistent calculation
|
||||
cat > $PREFIX.scf.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='$PREFIX'
|
||||
pseudo_dir = '$PSEUDO_DIR/'
|
||||
outdir='$TMP_DIR/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 5,
|
||||
celldm(1) = 9.3705,
|
||||
celldm(4) = 0.83874,
|
||||
nat = 4,
|
||||
ntyp = 3,
|
||||
ecutwfc = 50.0
|
||||
ecutrho = 400.0
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
Hubbard_U(2) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Co 59.0 co_pbesol_v1.2.uspp.F.UPF
|
||||
O 16.0 O.pbesol-n-kjpaw_psl.0.1.UPF
|
||||
Li 7.0 li_pbesol_v1.4.uspp.F.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
Co 0.0000000000 0.0000000000 0.0000000000
|
||||
O 0.2604885000 0.2604885000 0.2604885000
|
||||
O 0.7395115000 0.7395115000 0.7395115000
|
||||
Li 0.5000000000 0.5000000000 0.5000000000
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
EOF
|
||||
$ECHO " Running the SCF calculation for $PREFIX..."
|
||||
$PW_COMMAND < $PREFIX.scf.in |tee $PREFIX.scf.out
|
||||
$ECHO " done"
|
||||
|
||||
# Perturbation of Co : calculation for q points from 1 to 3
|
||||
cat > $PREFIX.hp.Co.step1.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
perturb_only_atom(1) = .true.
|
||||
start_q = 1
|
||||
last_q = 3
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.Co.step1.in |tee $PREFIX.hp.Co.step1.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# Perturbation of Co : calculation for q points from 4 to 6
|
||||
cat > $PREFIX.hp.Co.step2.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
perturb_only_atom(1) = .true.
|
||||
start_q = 4
|
||||
last_q = 6
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.Co.step2.in |tee $PREFIX.hp.Co.step2.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# Perturbation of Co : collection of q points from 1 to 6
|
||||
# and calculation of one column in chi0 and chi
|
||||
cat > $PREFIX.hp.Co.step3.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
perturb_only_atom(1) = .true.
|
||||
sum_pertq = .true.
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.Co.step3.in |tee $PREFIX.hp.Co.step3.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# Perturbation of O : calculation for q points from 1 to 3
|
||||
cat > $PREFIX.hp.O.step1.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
perturb_only_atom(2) = .true.
|
||||
start_q = 1
|
||||
last_q = 3
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.O.step1.in |tee $PREFIX.hp.O.step1.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# Perturbation of O : calculation for q points from 4 to 6
|
||||
cat > $PREFIX.hp.O.step2.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
perturb_only_atom(2) = .true.
|
||||
start_q = 4
|
||||
last_q = 6
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.O.step2.in |tee $PREFIX.hp.O.step2.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# Perturbation of O : collection of q points from 1 to 6
|
||||
# and calculation of one column in chi0 and chi
|
||||
cat > $PREFIX.hp.O.step3.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
perturb_only_atom(2) = .true.
|
||||
sum_pertq = .true.
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.O.step3.in |tee $PREFIX.hp.O.step3.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# Final step: collect all pieces of the response matrices
|
||||
# chi0 and chi1, invert them and calculate U for Co and O
|
||||
cat > $PREFIX.hp.final.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 2,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
collect_chi = .true.
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.final.in |tee $PREFIX.hp.final.out
|
||||
$ECHO " done"
|
||||
|
|
@ -0,0 +1,60 @@
|
|||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
Hubbard U parameters:
|
||||
|
||||
site n. type label spin new_type new_label Hubbard U (eV)
|
||||
1 1 Ni 1 1 Ni 9.0412
|
||||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
|
||||
chi0 matrix :
|
||||
-0.412860 0.027887 0.027887 0.027887
|
||||
|
||||
0.027887 -0.412860 0.027887 0.027887
|
||||
|
||||
0.027887 0.027887 -0.412860 0.027887
|
||||
|
||||
0.027887 0.027887 0.027887 -0.412860
|
||||
|
||||
|
||||
chi matrix :
|
||||
-0.086984 0.001127 0.001127 0.001127
|
||||
|
||||
0.001127 -0.086984 0.001127 0.001127
|
||||
|
||||
0.001127 0.001127 -0.086984 0.001127
|
||||
|
||||
0.001127 0.001127 0.001127 -0.086984
|
||||
|
||||
|
||||
chi0^{-1} matrix :
|
||||
-2.461074 -0.192197 -0.192197 -0.192197
|
||||
|
||||
-0.192197 -2.461074 -0.192197 -0.192197
|
||||
|
||||
-0.192197 -0.192197 -2.461074 -0.192197
|
||||
|
||||
-0.192197 -0.192197 -0.192197 -2.461074
|
||||
|
||||
|
||||
chi^{-1} matrix :
|
||||
-11.502297 -0.152928 -0.152928 -0.152928
|
||||
|
||||
-0.152928 -11.502297 -0.152928 -0.152928
|
||||
|
||||
-0.152928 -0.152928 -11.502297 -0.152928
|
||||
|
||||
-0.152928 -0.152928 -0.152928 -11.502297
|
||||
|
||||
|
||||
Hubbard matrix :
|
||||
9.041223 -0.039268 -0.039268 -0.039268
|
||||
|
||||
-0.039268 9.041223 -0.039268 -0.039268
|
||||
|
||||
-0.039268 -0.039268 9.041223 -0.039268
|
||||
|
||||
-0.039268 -0.039268 -0.039268 9.041223
|
||||
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
&inputhp
|
||||
prefix = 'NiO2',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 1,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
/
|
||||
|
|
@ -0,0 +1,965 @@
|
|||
|
||||
Program HP v.6.3 starts on 29Aug2018 at 13:41:15
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 8 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 8
|
||||
|
||||
=--------------------------------------------------------------------------=
|
||||
|
||||
Calculation of Hubbard parameters from DFPT; please cite this program as
|
||||
|
||||
I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)
|
||||
|
||||
=--------------------------------------------------------------------------=
|
||||
|
||||
Reading data from directory:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/NiO2.save/
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
Message from routine read_upf::
|
||||
Pseudo file /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/O.pbe-n-kjpaw_psl.0.1.UPF has been successfully fixed on the fly.
|
||||
To avoid this message in the future you can permanently fix
|
||||
your pseudo files following instructions given in:
|
||||
https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md
|
||||
file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 87 44 13 14663 5209 863
|
||||
Max 88 47 14 14688 5219 886
|
||||
Sum 703 361 109 117447 41709 7021
|
||||
|
||||
|
||||
Check: negative/imaginary core charge= -0.000002 0.000000
|
||||
|
||||
negative rho (up, down): 6.216E-04 0.000E+00
|
||||
--- in v_hubbard ---
|
||||
Hubbard energy 0.0000
|
||||
-------
|
||||
|
||||
|
||||
bravais-lattice index = 0
|
||||
lattice parameter (alat) = 5.3370 (a.u.)
|
||||
unit-cell volume = 1020.0352 (a.u.)^3
|
||||
number of atoms/cell = 3
|
||||
number of atomic types = 2
|
||||
kinetic-energy cut-off = 45.00 (Ry)
|
||||
charge density cut-off = 360.00 (Ry)
|
||||
conv. thresh. for NSCF = 1.0E-11
|
||||
conv. thresh. for chi = 1.0E-08
|
||||
Input Hubbard parameters (in eV):
|
||||
U ( 1) = 1.00000E-08
|
||||
|
||||
celldm(1) = 5.33697 celldm(2) = 0.00000 celldm(3) = 7.74819
|
||||
celldm(4) = 0.00000 celldm(5) = 0.00000 celldm(6) = 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.0000 0.0000 0.0000 )
|
||||
a(2) = ( -0.5000 0.8660 0.0000 )
|
||||
a(3) = ( 0.0000 0.0000 7.7482 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.0000 0.5774 0.0000 )
|
||||
b(2) = ( 0.0000 1.1547 0.0000 )
|
||||
b(3) = ( 0.0000 0.0000 0.1291 )
|
||||
|
||||
Atoms inside the unit cell (Cartesian axes):
|
||||
site n. atom mass positions (alat units)
|
||||
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 3.87409 )
|
||||
2 O 15.9994 tau( 2) = ( 0.50000 0.28868 3.54104 )
|
||||
3 O 15.9994 tau( 3) = ( 0.00000 0.57735 4.20714 )
|
||||
|
||||
Atom which will be perturbed:
|
||||
|
||||
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 3.87409 )
|
||||
|
||||
=====================================================================
|
||||
|
||||
PERTURBED ATOM # 1
|
||||
|
||||
site n. atom mass positions (alat units)
|
||||
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 3.87409 )
|
||||
|
||||
=====================================================================
|
||||
|
||||
The perturbed atom has a type which is unique!
|
||||
|
||||
|
||||
The grid of q-points ( 2, 2, 1) ( 2 q-points ) :
|
||||
N xq(1) xq(2) xq(3) wq
|
||||
1 0.000000000 0.000000000 0.000000000 0.250000000
|
||||
2 0.000000000 -0.577350269 0.000000000 0.750000000
|
||||
|
||||
|
||||
=-------------------------------------------------------------=
|
||||
|
||||
Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
=-------------------------------------------------------------=
|
||||
|
||||
WRITING LINEAR-RESPONSE SUMMARY:
|
||||
|
||||
|
||||
Number of symmetries in the small group of q, nsymq = 12
|
||||
+ the symmetry q -> -q+G
|
||||
|
||||
Symmetry matrices (and vectors of fractional translations if f/=0):
|
||||
|
||||
isym = 1 identity
|
||||
|
||||
cryst. s( 1) = ( 1 0 0 )
|
||||
( 0 1 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
||||
( 0.0000000 1.0000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 2 180 deg rotation - cart. axis [1,0,0]
|
||||
|
||||
cryst. s( 2) = ( 1 0 0 )
|
||||
( -1 -1 0 )
|
||||
( 0 0 -1 )
|
||||
|
||||
cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 )
|
||||
( 0.0000000 -1.0000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 -1.0000000 )
|
||||
|
||||
|
||||
isym = 3 120 deg rotation - cryst. axis [0,0,1]
|
||||
|
||||
cryst. s( 3) = ( 0 1 0 )
|
||||
( -1 -1 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
|
||||
( 0.8660254 -0.5000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
|
||||
|
||||
cryst. s( 4) = ( -1 -1 0 )
|
||||
( 1 0 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
|
||||
( -0.8660254 -0.5000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 5 180 deg rotation - cryst. axis [0,1,0]
|
||||
|
||||
cryst. s( 5) = ( -1 -1 0 )
|
||||
( 0 1 0 )
|
||||
( 0 0 -1 )
|
||||
|
||||
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 )
|
||||
( -0.8660254 0.5000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 -1.0000000 )
|
||||
|
||||
|
||||
isym = 6 180 deg rotation - cryst. axis [1,1,0]
|
||||
|
||||
cryst. s( 6) = ( 0 1 0 )
|
||||
( 1 0 0 )
|
||||
( 0 0 -1 )
|
||||
|
||||
cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 )
|
||||
( 0.8660254 0.5000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 -1.0000000 )
|
||||
|
||||
|
||||
isym = 7 inversion
|
||||
|
||||
cryst. s( 7) = ( -1 0 0 )
|
||||
( 0 -1 0 )
|
||||
( 0 0 -1 )
|
||||
|
||||
cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 )
|
||||
( 0.0000000 -1.0000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 -1.0000000 )
|
||||
|
||||
|
||||
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
|
||||
|
||||
cryst. s( 8) = ( -1 0 0 )
|
||||
( 1 1 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
|
||||
( 0.0000000 1.0000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
|
||||
|
||||
cryst. s( 9) = ( 0 -1 0 )
|
||||
( 1 1 0 )
|
||||
( 0 0 -1 )
|
||||
|
||||
cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 )
|
||||
( -0.8660254 0.5000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 -1.0000000 )
|
||||
|
||||
|
||||
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
|
||||
|
||||
cryst. s(10) = ( 1 1 0 )
|
||||
( -1 0 0 )
|
||||
( 0 0 -1 )
|
||||
|
||||
cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 )
|
||||
( 0.8660254 0.5000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 -1.0000000 )
|
||||
|
||||
|
||||
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
|
||||
|
||||
cryst. s(11) = ( 1 1 0 )
|
||||
( 0 -1 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
|
||||
( 0.8660254 -0.5000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
|
||||
|
||||
cryst. s(12) = ( 0 -1 0 )
|
||||
( -1 0 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
|
||||
( -0.8660254 -0.5000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
This transformation sends q -> -q+G
|
||||
|
||||
isym = 13 identity
|
||||
|
||||
cryst. s(13) = ( 1 0 0 )
|
||||
( 0 1 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s(13) = ( 1.0000000 0.0000000 0.0000000 )
|
||||
( 0.0000000 1.0000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
G cutoff = 259.7362 ( 14688 G-vectors) FFT grid: ( 36, 36,250)
|
||||
G cutoff = 129.8681 ( 5209 G-vectors) smooth grid: ( 24, 24,180)
|
||||
|
||||
Number of k (and k+q if q/=0) points = 4
|
||||
|
||||
cart. coord. (in units 2pi/alat)
|
||||
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
||||
k ( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.7500000
|
||||
k ( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.3750000
|
||||
k ( 4) = ( 0.2500000 0.4330127 0.0000000), wk = 0.7500000
|
||||
|
||||
cryst. coord.
|
||||
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
||||
k ( 2) = ( 0.0000000 0.2500000 0.0000000), wk = 0.7500000
|
||||
k ( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.3750000
|
||||
k ( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.7500000
|
||||
|
||||
Atomic wfc used for the DFT+U projector are orthogonalized
|
||||
|
||||
Total time spent up to now is:
|
||||
HP : 0.61s CPU 0.66s WALL
|
||||
|
||||
=--------------------------------------------=
|
||||
START SOLVING THE LINEAR SYSTEM
|
||||
=--------------------------------------------=
|
||||
|
||||
atom # 1 q point # 1 iter # 1
|
||||
chi: 1 -0.3292003313
|
||||
Average number of iter. to solve lin. system: 33.2
|
||||
Total CPU time : 1.9 s
|
||||
|
||||
atom # 1 q point # 1 iter # 2
|
||||
chi: 1 0.3440341765 residue: 0.6732345078
|
||||
Average number of iter. to solve lin. system: 15.2
|
||||
Total CPU time : 2.7 s
|
||||
|
||||
atom # 1 q point # 1 iter # 3
|
||||
chi: 1 -0.0977728825 residue: 0.4418070591
|
||||
Average number of iter. to solve lin. system: 15.0
|
||||
Total CPU time : 3.5 s
|
||||
|
||||
atom # 1 q point # 1 iter # 4
|
||||
chi: 1 -0.0891408960 residue: 0.0086319866
|
||||
Average number of iter. to solve lin. system: 15.0
|
||||
Total CPU time : 4.3 s
|
||||
|
||||
atom # 1 q point # 1 iter # 5
|
||||
chi: 1 -0.0827639570 residue: 0.0063769390
|
||||
Average number of iter. to solve lin. system: 16.0
|
||||
Total CPU time : 5.2 s
|
||||
|
||||
atom # 1 q point # 1 iter # 6
|
||||
chi: 1 -0.0836986111 residue: 0.0009346541
|
||||
Average number of iter. to solve lin. system: 16.0
|
||||
Total CPU time : 6.1 s
|
||||
|
||||
atom # 1 q point # 1 iter # 7
|
||||
chi: 1 -0.0836223768 residue: 0.0000762344
|
||||
Average number of iter. to solve lin. system: 17.0
|
||||
Total CPU time : 7.0 s
|
||||
|
||||
atom # 1 q point # 1 iter # 8
|
||||
chi: 1 -0.0835845548 residue: 0.0000378219
|
||||
Average number of iter. to solve lin. system: 16.8
|
||||
Total CPU time : 7.9 s
|
||||
|
||||
atom # 1 q point # 1 iter # 9
|
||||
chi: 1 -0.0836102023 residue: 0.0000256475
|
||||
Average number of iter. to solve lin. system: 16.8
|
||||
Total CPU time : 8.9 s
|
||||
|
||||
atom # 1 q point # 1 iter # 10
|
||||
chi: 1 -0.0836045961 residue: 0.0000056062
|
||||
Average number of iter. to solve lin. system: 15.2
|
||||
Total CPU time : 9.8 s
|
||||
|
||||
atom # 1 q point # 1 iter # 11
|
||||
chi: 1 -0.0836052005 residue: 0.0000006044
|
||||
Average number of iter. to solve lin. system: 16.0
|
||||
Total CPU time : 10.6 s
|
||||
|
||||
atom # 1 q point # 1 iter # 12
|
||||
chi: 1 -0.0836037726 residue: 0.0000014280
|
||||
Average number of iter. to solve lin. system: 16.8
|
||||
Total CPU time : 11.5 s
|
||||
|
||||
atom # 1 q point # 1 iter # 13
|
||||
chi: 1 -0.0836044359 residue: 0.0000006633
|
||||
Average number of iter. to solve lin. system: 16.0
|
||||
Total CPU time : 12.3 s
|
||||
|
||||
atom # 1 q point # 1 iter # 14
|
||||
chi: 1 -0.0836044853 residue: 0.0000000494
|
||||
Average number of iter. to solve lin. system: 16.0
|
||||
Total CPU time : 13.2 s
|
||||
|
||||
atom # 1 q point # 1 iter # 15
|
||||
chi: 1 -0.0836045084 residue: 0.0000000231
|
||||
Average number of iter. to solve lin. system: 16.2
|
||||
Total CPU time : 14.0 s
|
||||
|
||||
atom # 1 q point # 1 iter # 16
|
||||
chi: 1 -0.0836044683 residue: 0.0000000401
|
||||
Average number of iter. to solve lin. system: 17.0
|
||||
Total CPU time : 14.9 s
|
||||
|
||||
atom # 1 q point # 1 iter # 17
|
||||
chi: 1 -0.0836044859 residue: 0.0000000176
|
||||
Average number of iter. to solve lin. system: 16.5
|
||||
Total CPU time : 15.8 s
|
||||
|
||||
atom # 1 q point # 1 iter # 18
|
||||
chi: 1 -0.0836044769 residue: 0.0000000089
|
||||
Average number of iter. to solve lin. system: 16.0
|
||||
Total CPU time : 16.9 s
|
||||
|
||||
=--------------------------------------------=
|
||||
CONVERGENCE HAS BEEN REACHED
|
||||
=--------------------------------------------=
|
||||
|
||||
|
||||
=-------------------------------------------------------------=
|
||||
|
||||
Calculation for q # 2 = ( 0.0000000 -0.5773503 0.0000000 )
|
||||
|
||||
=-------------------------------------------------------------=
|
||||
|
||||
Performing NSCF calculation at all points k and k+q...
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 87 44 15 14663 5209 1115
|
||||
Max 88 47 16 14688 5219 1150
|
||||
Sum 703 361 121 117447 41709 8999
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 0
|
||||
lattice parameter (alat) = 5.3370 a.u.
|
||||
unit-cell volume = 1020.0352 (a.u.)^3
|
||||
number of atoms/cell = 3
|
||||
number of atomic types = 2
|
||||
number of electrons = 30.00
|
||||
number of Kohn-Sham states= 15
|
||||
kinetic-energy cutoff = 45.0000 Ry
|
||||
charge density cutoff = 360.0000 Ry
|
||||
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
||||
|
||||
celldm(1)= 5.336971 celldm(2)= 0.000000 celldm(3)= 7.748186
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( -0.500000 0.866025 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 7.748186 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.577350 0.000000 )
|
||||
b(2) = ( 0.000000 1.154701 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 0.129062 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Ni read from file:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/ni_pbe_v1.4.uspp.F.UPF
|
||||
MD5 check sum: 1ee80287db30b12d2bc1f57a5b5d6409
|
||||
Pseudo is Ultrasoft + core correction, Zval = 18.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 865 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
Q(r) pseudized with 10 coefficients, rinner = 0.980 0.980 0.980
|
||||
0.980 0.980
|
||||
|
||||
PseudoPot. # 2 for O read from file:
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/O.pbe-n-kjpaw_psl.0.1.UPF
|
||||
MD5 check sum: 3f94a2996a3169367d6eb21d9b593f20
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
|
||||
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
||||
Shape of augmentation charge: BESSEL
|
||||
Using radial grid of 1095 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Ni 18.00 58.69340 Ni( 1.00)
|
||||
O 6.00 15.99940 O ( 1.00)
|
||||
|
||||
|
||||
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
|
||||
atomic species L U alpha J0 beta
|
||||
Ni 2 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
|
||||
|
||||
12 Sym. Ops., with inversion, found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Ni tau( 1) = ( 0.0000000 0.0000000 3.8740930 )
|
||||
2 O tau( 2) = ( 0.5000000 0.2886751 3.5410443 )
|
||||
3 O tau( 3) = ( 0.0000000 0.5773503 4.2071418 )
|
||||
|
||||
number of k points= 14
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
||||
k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0000000
|
||||
k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.2500000
|
||||
k( 4) = ( 0.0000000 -0.2886751 0.0000000), wk = 0.0000000
|
||||
k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.1250000
|
||||
k( 6) = ( 0.0000000 -1.1547005 0.0000000), wk = 0.0000000
|
||||
k( 7) = ( 0.2500000 0.4330127 0.0000000), wk = 0.5000000
|
||||
k( 8) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0000000
|
||||
k( 9) = ( -0.2500000 0.1443376 0.0000000), wk = 0.5000000
|
||||
k( 10) = ( -0.2500000 -0.4330127 0.0000000), wk = 0.0000000
|
||||
k( 11) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.2500000
|
||||
k( 12) = ( 0.5000000 -0.8660254 0.0000000), wk = 0.0000000
|
||||
k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000
|
||||
k( 14) = ( -0.5000000 -0.5773503 0.0000000), wk = 0.0000000
|
||||
|
||||
Dense grid: 117447 G-vectors FFT dimensions: ( 36, 36, 250)
|
||||
|
||||
Smooth grid: 41709 G-vectors FFT dimensions: ( 24, 24, 180)
|
||||
|
||||
Estimated max dynamical RAM per process > 50.63 MB
|
||||
|
||||
Estimated total dynamical RAM > 405.01 MB
|
||||
|
||||
Check: negative/imaginary core charge= -0.000002 0.000000
|
||||
|
||||
The potential is recalculated from file :
|
||||
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/HP/NiO2.save/charge-density
|
||||
|
||||
|
||||
negative rho (up, down): 6.216E-04 0.000E+00
|
||||
Number of +U iterations with fixed ns = 0
|
||||
Starting occupations:
|
||||
--- enter write_ns ---
|
||||
LDA+U parameters:
|
||||
U( 1) = 0.00000001
|
||||
alpha( 1) = 0.00000000
|
||||
atom 1 Tr[ns(na)] = 8.13398
|
||||
eigenvalues:
|
||||
0.562 0.562 0.976 0.983 0.983
|
||||
eigenvectors:
|
||||
0.000 0.000 1.000 0.000 0.000
|
||||
0.490 0.106 0.000 0.019 0.385
|
||||
0.106 0.490 0.000 0.385 0.019
|
||||
0.072 0.332 0.000 0.569 0.028
|
||||
0.332 0.072 0.000 0.028 0.569
|
||||
occupations:
|
||||
0.976 0.000 -0.000 0.000 0.000
|
||||
0.000 0.732 0.000 -0.000 -0.207
|
||||
-0.000 0.000 0.732 -0.207 0.000
|
||||
0.000 -0.000 -0.207 0.813 -0.000
|
||||
0.000 -0.207 0.000 -0.000 0.813
|
||||
N of occupied +U levels = 8.133979
|
||||
--- exit write_ns ---
|
||||
Atomic wfc used for LDA+U Projector are orthogonalized
|
||||
Starting wfcs are 21 atomic wfcs
|
||||
Checking if some PAW data can be deallocated...
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
|
||||
ethr = 1.00E-11, avg # of iterations = 14.4
|
||||
|
||||
total cpu time spent up to now is -1.0 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 5225 PWs) bands (ev):
|
||||
|
||||
-109.0498 -69.4834 -69.4834 -69.2070 -24.2254 -21.9390 -10.1931 -10.1931
|
||||
-10.0863 -6.9096 -6.9096 -6.1353 -5.8577 -5.8577 -5.0670
|
||||
|
||||
k = 0.0000-0.5774 0.0000 ( 5232 PWs) bands (ev):
|
||||
|
||||
-109.0458 -69.5282 -69.4943 -69.2007 -22.4238 -22.3206 -11.2786 -9.4823
|
||||
-9.3208 -8.4667 -7.4943 -6.5602 -6.5404 -6.4523 -5.8734
|
||||
|
||||
k = 0.0000 0.2887 0.0000 ( 5222 PWs) bands (ev):
|
||||
|
||||
-109.0478 -69.5058 -69.4888 -69.2038 -23.5146 -21.9927 -10.4292 -9.7707
|
||||
-9.4980 -8.6794 -7.7015 -6.2741 -5.6412 -5.5358 -5.2048
|
||||
|
||||
k = 0.0000-0.2887 0.0000 ( 5222 PWs) bands (ev):
|
||||
|
||||
-109.0478 -69.5058 -69.4888 -69.2038 -23.5146 -21.9927 -10.4292 -9.7707
|
||||
-9.4980 -8.6794 -7.7015 -6.2741 -5.6412 -5.5358 -5.2048
|
||||
|
||||
k = 0.0000-0.5774 0.0000 ( 5232 PWs) bands (ev):
|
||||
|
||||
-109.0458 -69.5282 -69.4943 -69.2007 -22.4238 -22.3206 -11.2786 -9.4823
|
||||
-9.3208 -8.4667 -7.4943 -6.5602 -6.5404 -6.4523 -5.8734
|
||||
|
||||
k = 0.0000-1.1547 0.0000 ( 5225 PWs) bands (ev):
|
||||
|
||||
-109.0498 -69.4834 -69.4834 -69.2070 -24.2254 -21.9390 -10.1931 -10.1931
|
||||
-10.0863 -6.9096 -6.9096 -6.1353 -5.8577 -5.8577 -5.0670
|
||||
|
||||
k = 0.2500 0.4330 0.0000 ( 5180 PWs) bands (ev):
|
||||
|
||||
-109.0458 -69.5197 -69.5028 -69.2007 -22.6196 -22.1239 -10.3780 -10.2409
|
||||
-9.2738 -8.5204 -8.2528 -6.8813 -6.3870 -5.9376 -5.2720
|
||||
|
||||
k = 0.2500-0.1443 0.0000 ( 5222 PWs) bands (ev):
|
||||
|
||||
-109.0478 -69.5058 -69.4888 -69.2038 -23.5146 -21.9927 -10.4292 -9.7707
|
||||
-9.4980 -8.6794 -7.7015 -6.2741 -5.6412 -5.5358 -5.2048
|
||||
|
||||
k =-0.2500 0.1443 0.0000 ( 5222 PWs) bands (ev):
|
||||
|
||||
-109.0478 -69.5058 -69.4888 -69.2038 -23.5146 -21.9927 -10.4292 -9.7707
|
||||
-9.4980 -8.6794 -7.7015 -6.2741 -5.6412 -5.5358 -5.2048
|
||||
|
||||
k =-0.2500-0.4330 0.0000 ( 5180 PWs) bands (ev):
|
||||
|
||||
-109.0458 -69.5197 -69.5028 -69.2007 -22.6196 -22.1239 -10.3780 -10.2409
|
||||
-9.2738 -8.5204 -8.2528 -6.8813 -6.3870 -5.9376 -5.2720
|
||||
|
||||
k = 0.5000-0.2887 0.0000 ( 5232 PWs) bands (ev):
|
||||
|
||||
-109.0458 -69.5282 -69.4943 -69.2007 -22.4238 -22.3206 -11.2786 -9.4823
|
||||
-9.3208 -8.4667 -7.4943 -6.5602 -6.5404 -6.4523 -5.8734
|
||||
|
||||
k = 0.5000-0.8660 0.0000 ( 5232 PWs) bands (ev):
|
||||
|
||||
-109.0458 -69.5282 -69.4943 -69.2007 -22.4238 -22.3206 -11.2786 -9.4823
|
||||
-9.3208 -8.4667 -7.4943 -6.5602 -6.5404 -6.4523 -5.8734
|
||||
|
||||
k =-0.5000 0.0000 0.0000 ( 5180 PWs) bands (ev):
|
||||
|
||||
-109.0458 -69.5197 -69.5028 -69.2007 -22.6196 -22.1239 -10.3780 -10.2409
|
||||
-9.2738 -8.5204 -8.2528 -6.8813 -6.3870 -5.9376 -5.2720
|
||||
|
||||
k =-0.5000-0.5774 0.0000 ( 5180 PWs) bands (ev):
|
||||
|
||||
-109.0458 -69.5197 -69.5028 -69.2007 -22.6196 -22.1239 -10.3780 -10.2409
|
||||
-9.2738 -8.5204 -8.2528 -6.8813 -6.3870 -5.9376 -5.2720
|
||||
|
||||
highest occupied level (ev): -5.0670
|
||||
|
||||
Writing output data file NiO2.save/
|
||||
Done!
|
||||
|
||||
WRITING LINEAR-RESPONSE SUMMARY:
|
||||
|
||||
|
||||
Number of symmetries in the small group of q, nsymq = 4
|
||||
+ the symmetry q -> -q+G
|
||||
|
||||
Symmetry matrices (and vectors of fractional translations if f/=0):
|
||||
|
||||
isym = 1 identity
|
||||
|
||||
cryst. s( 1) = ( 1 0 0 )
|
||||
( 0 1 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
||||
( 0.0000000 1.0000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
isym = 2 180 deg rotation - cart. axis [1,0,0]
|
||||
|
||||
cryst. s( 2) = ( 1 0 0 )
|
||||
( -1 -1 0 )
|
||||
( 0 0 -1 )
|
||||
|
||||
cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 )
|
||||
( 0.0000000 -1.0000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 -1.0000000 )
|
||||
|
||||
|
||||
isym = 3 inversion
|
||||
|
||||
cryst. s( 3) = ( -1 0 0 )
|
||||
( 0 -1 0 )
|
||||
( 0 0 -1 )
|
||||
|
||||
cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 )
|
||||
( 0.0000000 -1.0000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 -1.0000000 )
|
||||
|
||||
|
||||
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
|
||||
|
||||
cryst. s( 4) = ( -1 0 0 )
|
||||
( 1 1 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
|
||||
( 0.0000000 1.0000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
This transformation sends q -> -q+G
|
||||
|
||||
isym = 5 identity
|
||||
|
||||
cryst. s( 5) = ( 1 0 0 )
|
||||
( 0 1 0 )
|
||||
( 0 0 1 )
|
||||
|
||||
cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 )
|
||||
( 0.0000000 1.0000000 0.0000000 )
|
||||
( 0.0000000 0.0000000 1.0000000 )
|
||||
|
||||
|
||||
G cutoff = 259.7362 ( 14688 G-vectors) FFT grid: ( 36, 36,250)
|
||||
G cutoff = 129.8681 ( 5209 G-vectors) smooth grid: ( 24, 24,180)
|
||||
|
||||
Number of k (and k+q if q/=0) points = 14
|
||||
|
||||
cart. coord. (in units 2pi/alat)
|
||||
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
||||
k ( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0000000
|
||||
k ( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.2500000
|
||||
k ( 4) = ( 0.0000000 -0.2886751 0.0000000), wk = 0.0000000
|
||||
k ( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.1250000
|
||||
k ( 6) = ( 0.0000000 -1.1547005 0.0000000), wk = 0.0000000
|
||||
k ( 7) = ( 0.2500000 0.4330127 0.0000000), wk = 0.5000000
|
||||
k ( 8) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0000000
|
||||
k ( 9) = ( -0.2500000 0.1443376 0.0000000), wk = 0.5000000
|
||||
k ( 10) = ( -0.2500000 -0.4330127 0.0000000), wk = 0.0000000
|
||||
k ( 11) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.2500000
|
||||
k ( 12) = ( 0.5000000 -0.8660254 0.0000000), wk = 0.0000000
|
||||
k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000
|
||||
k ( 14) = ( -0.5000000 -0.5773503 0.0000000), wk = 0.0000000
|
||||
|
||||
cryst. coord.
|
||||
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
||||
k ( 2) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000
|
||||
k ( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.2500000
|
||||
k ( 4) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0000000
|
||||
k ( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.1250000
|
||||
k ( 6) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
||||
k ( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.5000000
|
||||
k ( 8) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0000000
|
||||
k ( 9) = ( -0.2500000 0.2500000 0.0000000), wk = 0.5000000
|
||||
k ( 10) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0000000
|
||||
k ( 11) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.2500000
|
||||
k ( 12) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0000000
|
||||
k ( 13) = ( -0.5000000 0.2500000 0.0000000), wk = 0.2500000
|
||||
k ( 14) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0000000
|
||||
|
||||
Atomic wfc used for the DFT+U projector are orthogonalized
|
||||
|
||||
Total time spent up to now is:
|
||||
HP : 18.48s CPU 18.97s WALL
|
||||
|
||||
=--------------------------------------------=
|
||||
START SOLVING THE LINEAR SYSTEM
|
||||
=--------------------------------------------=
|
||||
|
||||
atom # 1 q point # 2 iter # 1
|
||||
chi: 1 -0.4407465512
|
||||
Average number of iter. to solve lin. system: 35.3
|
||||
Total CPU time : 21.0 s
|
||||
|
||||
atom # 1 q point # 2 iter # 2
|
||||
chi: 1 0.7711511443 residue: 1.2118976955
|
||||
Average number of iter. to solve lin. system: 18.1
|
||||
Total CPU time : 22.1 s
|
||||
|
||||
atom # 1 q point # 2 iter # 3
|
||||
chi: 1 -0.1048109063 residue: 0.8759620506
|
||||
Average number of iter. to solve lin. system: 17.0
|
||||
Total CPU time : 23.2 s
|
||||
|
||||
atom # 1 q point # 2 iter # 4
|
||||
chi: 1 -0.0976023389 residue: 0.0072085674
|
||||
Average number of iter. to solve lin. system: 17.1
|
||||
Total CPU time : 24.3 s
|
||||
|
||||
atom # 1 q point # 2 iter # 5
|
||||
chi: 1 -0.0861934524 residue: 0.0114088866
|
||||
Average number of iter. to solve lin. system: 17.9
|
||||
Total CPU time : 25.5 s
|
||||
|
||||
atom # 1 q point # 2 iter # 6
|
||||
chi: 1 -0.0859962282 residue: 0.0001972242
|
||||
Average number of iter. to solve lin. system: 18.4
|
||||
Total CPU time : 26.6 s
|
||||
|
||||
atom # 1 q point # 2 iter # 7
|
||||
chi: 1 -0.0879700167 residue: 0.0019737885
|
||||
Average number of iter. to solve lin. system: 17.3
|
||||
Total CPU time : 27.7 s
|
||||
|
||||
atom # 1 q point # 2 iter # 8
|
||||
chi: 1 -0.0881349218 residue: 0.0001649051
|
||||
Average number of iter. to solve lin. system: 19.6
|
||||
Total CPU time : 29.0 s
|
||||
|
||||
atom # 1 q point # 2 iter # 9
|
||||
chi: 1 -0.0881022122 residue: 0.0000327095
|
||||
Average number of iter. to solve lin. system: 17.9
|
||||
Total CPU time : 30.2 s
|
||||
|
||||
atom # 1 q point # 2 iter # 10
|
||||
chi: 1 -0.0881164509 residue: 0.0000142387
|
||||
Average number of iter. to solve lin. system: 19.6
|
||||
Total CPU time : 31.4 s
|
||||
|
||||
atom # 1 q point # 2 iter # 11
|
||||
chi: 1 -0.0881083888 residue: 0.0000080621
|
||||
Average number of iter. to solve lin. system: 17.7
|
||||
Total CPU time : 32.5 s
|
||||
|
||||
atom # 1 q point # 2 iter # 12
|
||||
chi: 1 -0.0881112148 residue: 0.0000028259
|
||||
Average number of iter. to solve lin. system: 18.6
|
||||
Total CPU time : 33.7 s
|
||||
|
||||
atom # 1 q point # 2 iter # 13
|
||||
chi: 1 -0.0881106219 residue: 0.0000005929
|
||||
Average number of iter. to solve lin. system: 18.9
|
||||
Total CPU time : 35.2 s
|
||||
|
||||
atom # 1 q point # 2 iter # 14
|
||||
chi: 1 -0.0881106858 residue: 0.0000000639
|
||||
Average number of iter. to solve lin. system: 18.7
|
||||
Total CPU time : 36.3 s
|
||||
|
||||
atom # 1 q point # 2 iter # 15
|
||||
chi: 1 -0.0881105960 residue: 0.0000000898
|
||||
Average number of iter. to solve lin. system: 19.0
|
||||
Total CPU time : 37.5 s
|
||||
|
||||
atom # 1 q point # 2 iter # 16
|
||||
chi: 1 -0.0881106199 residue: 0.0000000240
|
||||
Average number of iter. to solve lin. system: 18.6
|
||||
Total CPU time : 38.6 s
|
||||
|
||||
atom # 1 q point # 2 iter # 17
|
||||
chi: 1 -0.0881106312 residue: 0.0000000113
|
||||
Average number of iter. to solve lin. system: 19.1
|
||||
Total CPU time : 39.8 s
|
||||
|
||||
atom # 1 q point # 2 iter # 18
|
||||
chi: 1 -0.0881106200 residue: 0.0000000112
|
||||
Average number of iter. to solve lin. system: 18.9
|
||||
Total CPU time : 40.9 s
|
||||
|
||||
atom # 1 q point # 2 iter # 19
|
||||
chi: 1 -0.0881106264 residue: 0.0000000064
|
||||
Average number of iter. to solve lin. system: 17.9
|
||||
Total CPU time : 42.1 s
|
||||
|
||||
=--------------------------------------------=
|
||||
CONVERGENCE HAS BEEN REACHED
|
||||
=--------------------------------------------=
|
||||
|
||||
Computing the sum over q of the response occupation matrices...
|
||||
|
||||
q # 1 = 0.000000000 0.000000000 0.000000000
|
||||
|
||||
Number of q in the star = 1
|
||||
List of q in the star:
|
||||
1 0.000000000 0.000000000 0.000000000
|
||||
|
||||
q # 2 = 0.000000000 -0.577350269 0.000000000
|
||||
|
||||
Number of q in the star = 3
|
||||
List of q in the star:
|
||||
1 0.000000000 -0.577350269 0.000000000
|
||||
2 0.500000000 -0.288675135 0.000000000
|
||||
3 -0.500000000 -0.288675135 0.000000000
|
||||
|
||||
Post-processing calculation of Hubbard parameters ...
|
||||
|
||||
|
||||
PRINTING TIMING FROM PWSCF ROUTINES:
|
||||
|
||||
init_run : 0.62s CPU 0.64s WALL ( 1 calls)
|
||||
electrons : 1.30s CPU 1.32s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
wfcinit:atom : 0.00s CPU 0.00s WALL ( 14 calls)
|
||||
wfcinit:wfcr : 0.12s CPU 0.13s WALL ( 14 calls)
|
||||
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
||||
hinit0 : 0.30s CPU 0.30s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.30s CPU 1.32s WALL ( 1 calls)
|
||||
v_of_rho : 0.05s CPU 0.05s WALL ( 2 calls)
|
||||
v_h : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
v_xc : 0.05s CPU 0.05s WALL ( 2 calls)
|
||||
newd : 0.08s CPU 0.10s WALL ( 2 calls)
|
||||
PAW_pot : 0.03s CPU 0.04s WALL ( 2 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.07s CPU 0.07s WALL ( 262 calls)
|
||||
cegterg : 1.16s CPU 1.17s WALL ( 14 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 20.72s CPU 21.29s WALL ( 6041 calls)
|
||||
s_psi : 0.90s CPU 0.82s WALL ( 12089 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 202 calls)
|
||||
cdiaghg : 0.12s CPU 0.12s WALL ( 216 calls)
|
||||
cegterg:over : 0.06s CPU 0.06s WALL ( 202 calls)
|
||||
cegterg:upda : 0.04s CPU 0.04s WALL ( 202 calls)
|
||||
cegterg:last : 0.03s CPU 0.03s WALL ( 50 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:pot : 20.36s CPU 20.90s WALL ( 6041 calls)
|
||||
h_psi:calbec : 0.72s CPU 0.62s WALL ( 6041 calls)
|
||||
vloc_psi : 19.28s CPU 19.83s WALL ( 6041 calls)
|
||||
add_vuspsi : 0.35s CPU 0.43s WALL ( 6041 calls)
|
||||
vhpsi : 0.30s CPU 0.32s WALL ( 6041 calls)
|
||||
|
||||
General routines
|
||||
calbec : 1.50s CPU 1.46s WALL ( 18346 calls)
|
||||
fft : 0.70s CPU 0.72s WALL ( 589 calls)
|
||||
ffts : 0.02s CPU 0.02s WALL ( 77 calls)
|
||||
fftw : 19.82s CPU 19.77s WALL ( 133764 calls)
|
||||
interpolate : 0.10s CPU 0.11s WALL ( 77 calls)
|
||||
davcio : 0.48s CPU 0.59s WALL ( 7994 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatt_xy : 2.01s CPU 2.42s WALL ( 134430 calls)
|
||||
fft_scatt_yz : 4.81s CPU 4.69s WALL ( 134430 calls)
|
||||
|
||||
Hubbard U routines
|
||||
vhpsi : 0.30s CPU 0.32s WALL ( 6041 calls)
|
||||
|
||||
PAW routines
|
||||
PAW_pot : 0.03s CPU 0.04s WALL ( 2 calls)
|
||||
|
||||
init_vloc : 0.09s CPU 0.09s WALL ( 2 calls)
|
||||
init_us_1 : 0.18s CPU 0.18s WALL ( 2 calls)
|
||||
newd : 0.08s CPU 0.10s WALL ( 2 calls)
|
||||
add_vuspsi : 0.35s CPU 0.43s WALL ( 6041 calls)
|
||||
|
||||
PRINTING TIMING FROM HP ROUTINES:
|
||||
|
||||
hp_setup_q : 0.04s CPU 0.05s WALL ( 2 calls)
|
||||
hp_init_q : 0.10s CPU 0.10s WALL ( 2 calls)
|
||||
hp_solve_lin : 38.34s CPU 39.35s WALL ( 2 calls)
|
||||
hp_dvpsi_per : 0.02s CPU 0.02s WALL ( 205 calls)
|
||||
hp_dnsq : 0.04s CPU 0.05s WALL ( 37 calls)
|
||||
hp_symdnsq : 0.00s CPU 0.00s WALL ( 37 calls)
|
||||
hp_dnstot_su : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
hp_rotate_dn : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
hp_calc_chi : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
hp_vpsifft : 0.92s CPU 0.98s WALL ( 194 calls)
|
||||
hp_sphi : 0.03s CPU 0.03s WALL ( 2 calls)
|
||||
hp_run_nscf : 1.93s CPU 1.97s WALL ( 1 calls)
|
||||
hp_psymdvscf : 4.05s CPU 4.05s WALL ( 37 calls)
|
||||
|
||||
PRINTING TIMING FROM LR MODULE:
|
||||
|
||||
ortho : 0.07s CPU 0.08s WALL ( 205 calls)
|
||||
cgsolve : 23.07s CPU 23.69s WALL ( 205 calls)
|
||||
ch_psi : 22.33s CPU 23.01s WALL ( 5811 calls)
|
||||
incdrhoscf : 1.02s CPU 1.08s WALL ( 205 calls)
|
||||
dv_of_drho : 0.70s CPU 0.71s WALL ( 37 calls)
|
||||
mix_pot : 0.15s CPU 0.26s WALL ( 37 calls)
|
||||
setup_dgc : 0.03s CPU 0.03s WALL ( 2 calls)
|
||||
setup_dmuxc : 0.01s CPU 0.01s WALL ( 2 calls)
|
||||
setup_nbnd_o : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
cft_wave : 0.86s CPU 0.89s WALL ( 5820 calls)
|
||||
|
||||
USPP ROUTINES:
|
||||
|
||||
newdq : 2.11s CPU 2.11s WALL ( 37 calls)
|
||||
adddvscf : 0.04s CPU 0.04s WALL ( 194 calls)
|
||||
addusdbec : 0.03s CPU 0.03s WALL ( 205 calls)
|
||||
|
||||
HP : 40.96s CPU 42.07s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13:41:57 29Aug2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,36 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='NiO2'
|
||||
pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/'
|
||||
outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 0,
|
||||
nat = 3,
|
||||
ntyp = 2,
|
||||
ecutwfc = 45.0
|
||||
ecutrho = 360.0
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.3
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ni 58.6934 ni_pbe_v1.4.uspp.F.UPF
|
||||
O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
|
||||
ATOMIC_POSITIONS {angstrom}
|
||||
Ni 0.0000000000 0.0000000000 10.9412265283
|
||||
O 1.4121016725 0.8152772808 10.0006291225
|
||||
O 0.0000000000 1.6305545616 11.8818239340
|
||||
CELL_PARAMETERS {angstrom}
|
||||
2.8242033451 0.0000000000 0.0000000000
|
||||
-1.4121016725 2.4458318423 0.0000000000
|
||||
0.0000000000 0.0000000000 21.8824530565
|
||||
K_POINTS {automatic}
|
||||
4 4 1 0 0 0
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,132 @@
|
|||
#!/bin/sh
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# check whether ECHO has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw.x and hp.x to calculate"
|
||||
$ECHO "the Hubbard U parameters for Ni in NiO2 (2D system)."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x hp.x"
|
||||
PSEUDO_LIST="ni_pbe_v1.4.uspp.F.UPF O.pbe-n-kjpaw_psl.0.1.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
$ECHO
|
||||
$ECHO " Pseudopotentials were selected from the SSSP library:"
|
||||
$ECHO " https://www.materialscloud.org/discover/sssp/table/precision\c"
|
||||
$ECHO
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
HP_COMMAND="$PARA_PREFIX $BIN_DIR/hp.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running hp.x as: $HP_COMMAND"
|
||||
$ECHO
|
||||
|
||||
PREFIX='NiO2'
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
# self-consistent calculation
|
||||
cat > $PREFIX.scf.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='$PREFIX'
|
||||
pseudo_dir = '$PSEUDO_DIR/'
|
||||
outdir='$TMP_DIR/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 0,
|
||||
nat = 3,
|
||||
ntyp = 2,
|
||||
ecutwfc = 45.0
|
||||
ecutrho = 360.0
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.3
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ni 58.6934 ni_pbe_v1.4.uspp.F.UPF
|
||||
O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
|
||||
ATOMIC_POSITIONS {angstrom}
|
||||
Ni 0.0000000000 0.0000000000 10.9412265283
|
||||
O 1.4121016725 0.8152772808 10.0006291225
|
||||
O 0.0000000000 1.6305545616 11.8818239340
|
||||
CELL_PARAMETERS {angstrom}
|
||||
2.8242033451 0.0000000000 0.0000000000
|
||||
-1.4121016725 2.4458318423 0.0000000000
|
||||
0.0000000000 0.0000000000 21.8824530565
|
||||
K_POINTS {automatic}
|
||||
4 4 1 0 0 0
|
||||
EOF
|
||||
$ECHO " Running the SCF calculation for $PREFIX..."
|
||||
$PW_COMMAND < $PREFIX.scf.in |tee $PREFIX.scf.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# Perform the linear-response calculation
|
||||
cat > $PREFIX.hp.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 1,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.in |tee $PREFIX.hp.out
|
||||
$ECHO " done"
|
||||
|
|
@ -0,0 +1,60 @@
|
|||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
Hubbard U parameters:
|
||||
|
||||
site n. type label spin new_type new_label Hubbard U (eV)
|
||||
1 1 Co -1 1 Co 7.3395
|
||||
|
||||
=-------------------------------------------------------------------=
|
||||
|
||||
|
||||
chi0 matrix :
|
||||
-1.437581 0.344260 0.344260 0.344260
|
||||
|
||||
0.344260 -1.437581 0.344260 0.344260
|
||||
|
||||
0.344260 0.344260 -1.437581 0.344260
|
||||
|
||||
0.344260 0.344260 0.344260 -1.437581
|
||||
|
||||
|
||||
chi matrix :
|
||||
-0.120704 0.006919 0.006919 0.006919
|
||||
|
||||
0.006919 -0.120704 0.006919 0.006919
|
||||
|
||||
0.006919 0.006919 -0.120704 0.006919
|
||||
|
||||
0.006919 0.006919 0.006919 -0.120704
|
||||
|
||||
|
||||
chi0^{-1} matrix :
|
||||
-1.038502 -0.477285 -0.477285 -0.477285
|
||||
|
||||
-0.477285 -1.038502 -0.477285 -0.477285
|
||||
|
||||
-0.477285 -0.477285 -1.038502 -0.477285
|
||||
|
||||
-0.477285 -0.477285 -0.477285 -1.038502
|
||||
|
||||
|
||||
chi^{-1} matrix :
|
||||
-8.378019 -0.542433 -0.542433 -0.542433
|
||||
|
||||
-0.542433 -8.378019 -0.542433 -0.542433
|
||||
|
||||
-0.542433 -0.542433 -8.378019 -0.542433
|
||||
|
||||
-0.542433 -0.542433 -0.542433 -8.378019
|
||||
|
||||
|
||||
Hubbard matrix :
|
||||
7.339517 0.065148 0.065148 0.065148
|
||||
|
||||
0.065148 7.339517 0.065148 0.065148
|
||||
|
||||
0.065148 0.065148 7.339517 0.065148
|
||||
|
||||
0.065148 0.065148 0.065148 7.339517
|
||||
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
&inputhp
|
||||
prefix = 'CoO2',
|
||||
outdir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 1,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
/
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,41 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='CoO2'
|
||||
pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/pseudo/'
|
||||
outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/HP/examples/tmp/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 0,
|
||||
nat = 3,
|
||||
ntyp = 2,
|
||||
ecutwfc = 60.0
|
||||
ecutrho = 480.0
|
||||
nspin = 2
|
||||
starting_magnetization(1) = -0.5,
|
||||
occupations = "smearing",
|
||||
smearing = "mv",
|
||||
degauss = 0.01,
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.3
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Co 58.933195 co_pbe_v1.2.uspp.F.UPF
|
||||
O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
|
||||
ATOMIC_POSITIONS {angstrom}
|
||||
Co 0.0000000000 0.0000000000 0.0000000000
|
||||
O 1.4062895053 0.8119216244 -0.9358761640
|
||||
O 1.4062895053 -0.8119216244 0.9358761640
|
||||
CELL_PARAMETERS {angstrom}
|
||||
1.4062895053 -2.4357648733 0.0000000000
|
||||
1.4062895053 2.4357648733 0.0000000000
|
||||
0.0000000000 0.0000000000 15.7312126250
|
||||
K_POINTS {automatic}
|
||||
6 6 1 0 0 0
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,138 @@
|
|||
#!/bin/sh
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# check whether ECHO has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw.x and hp.x to calculate"
|
||||
$ECHO "the Hubbard U parameters for Co in CoO2 (2D system)."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x hp.x"
|
||||
PSEUDO_LIST="co_pbe_v1.2.uspp.F.UPF O.pbe-n-kjpaw_psl.0.1.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
$ECHO
|
||||
$ECHO " Pseudopotentials were selected from the SSSP library:"
|
||||
$ECHO " https://www.materialscloud.org/discover/sssp/table/precision\c"
|
||||
$ECHO
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
HP_COMMAND="$PARA_PREFIX $BIN_DIR/hp.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running hp.x as: $HP_COMMAND"
|
||||
$ECHO
|
||||
|
||||
PREFIX='CoO2'
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
# self-consistent calculation
|
||||
cat > $PREFIX.scf.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='$PREFIX'
|
||||
pseudo_dir = '$PSEUDO_DIR/'
|
||||
outdir='$TMP_DIR/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 0,
|
||||
nat = 3,
|
||||
ntyp = 2,
|
||||
ecutwfc = 60.0
|
||||
ecutrho = 480.0
|
||||
nspin = 2
|
||||
starting_magnetization(1) = -0.5,
|
||||
occupations = "smearing",
|
||||
smearing = "mv",
|
||||
degauss = 0.01,
|
||||
lda_plus_u = .true.,
|
||||
lda_plus_u_kind = 0,
|
||||
U_projection_type = 'ortho-atomic',
|
||||
Hubbard_U(1) = 1.d-8
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.d-15
|
||||
mixing_beta = 0.3
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Co 58.933195 co_pbe_v1.2.uspp.F.UPF
|
||||
O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
|
||||
ATOMIC_POSITIONS {angstrom}
|
||||
Co 0.0000000000 0.0000000000 0.0000000000
|
||||
O 1.4062895053 0.8119216244 -0.9358761640
|
||||
O 1.4062895053 -0.8119216244 0.9358761640
|
||||
CELL_PARAMETERS {angstrom}
|
||||
1.4062895053 -2.4357648733 0.0000000000
|
||||
1.4062895053 2.4357648733 0.0000000000
|
||||
0.0000000000 0.0000000000 15.7312126250
|
||||
K_POINTS {automatic}
|
||||
6 6 1 0 0 0
|
||||
EOF
|
||||
$ECHO " Running the SCF calculation for $PREFIX..."
|
||||
$PW_COMMAND < $PREFIX.scf.in |tee $PREFIX.scf.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# Perform the linear-response calculation
|
||||
cat > $PREFIX.hp.in << EOF
|
||||
&inputhp
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
nq1 = 2, nq2 = 2, nq3 = 1,
|
||||
conv_thr_chi = 1.0d-8,
|
||||
iverbosity = 2
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the linear-response calculation of Hubbard U..."
|
||||
$HP_COMMAND < $PREFIX.hp.in |tee $PREFIX.hp.out
|
||||
$ECHO " done"
|
||||
|
||||
|
|
@ -0,0 +1,85 @@
|
|||
# Makefile for HP
|
||||
|
||||
include ../../make.inc
|
||||
|
||||
# location of needed modules and included files (if any)
|
||||
MODFLAGS= $(BASEMOD_FLAGS) \
|
||||
$(MOD_FLAG)../../PW/src \
|
||||
$(MOD_FLAG)../../dft-d3 \
|
||||
$(MOD_FLAG)../../LR_Modules
|
||||
HPOBJS = \
|
||||
hp_allocate_q.o \
|
||||
hp_bcast_input.o \
|
||||
hpcom.o \
|
||||
hp_clean_q.o \
|
||||
hp_close_q.o \
|
||||
hp_calc_chi.o \
|
||||
hp_check_pert.o \
|
||||
hp_check_type.o \
|
||||
hp_dnstot_sum_q.o \
|
||||
hp_dnsq.o \
|
||||
hp_dealloc_q.o \
|
||||
hp_dealloc_1.o \
|
||||
hp_dealloc_2.o \
|
||||
hp_dvpsi_pert.o \
|
||||
hp_efermi_shift.o \
|
||||
hp_find_inequiv_sites.o \
|
||||
hp_generate_grids.o \
|
||||
hp_init.o \
|
||||
hp_init_q.o \
|
||||
hp_load_q.o \
|
||||
hp_ns_trace.o \
|
||||
hp_openfil_q.o \
|
||||
hp_psymdvscf.o \
|
||||
hp_postproc.o \
|
||||
hp_prepare_q.o \
|
||||
hp_print_clock.o \
|
||||
hp_q_points.o \
|
||||
hp_R_points.o \
|
||||
hp_rotate_dnsq.o \
|
||||
hp_readin.o \
|
||||
hp_read_chi.o \
|
||||
hp_read_dnsq.o \
|
||||
hp_run_nscf.o \
|
||||
hp_solve_linear_system.o \
|
||||
hp_symdnsq.o \
|
||||
hp_symdvscf.o \
|
||||
hp_setup_q.o \
|
||||
hp_summary.o \
|
||||
hp_summary_q.o \
|
||||
hp_stop_smoothly.o \
|
||||
hp_sphi.o \
|
||||
hp_write_chi.o \
|
||||
hp_write_chi_full.o \
|
||||
hp_write_dnsq.o
|
||||
|
||||
LRMODS = ../../LR_Modules/liblrmod.a
|
||||
PWOBJS = ../../PW/src/libpw.a
|
||||
QEMODS = ../../Modules/libqemod.a ../../KS_Solvers/libks_solvers.a \
|
||||
../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a
|
||||
|
||||
TLDEPS= hplibs
|
||||
|
||||
all : tldeps libs-hp hp.x
|
||||
|
||||
libs-hp : libhp.a
|
||||
|
||||
hp.x : hp_main.o libhp.a $(PWOBJS) $(LRMODS) $(LIBOBJS)
|
||||
$(LD) $(LDFLAGS) -o $@ hp_main.o libhp.a \
|
||||
$(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(QELIBS)
|
||||
- ( cd ../../bin ; ln -fs ../HP/src/hp.x . )
|
||||
|
||||
tldeps :
|
||||
if test -n "$(TLDEPS)" ; then \
|
||||
( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi
|
||||
|
||||
libhp.a : $(HPOBJS)
|
||||
$(AR) $(ARFLAGS) $@ $?
|
||||
$(RANLIB) $@
|
||||
|
||||
clean :
|
||||
- /bin/rm -f *.x *.o *.a *~ *_tmp.f90 *.d *.mod *.i *.L
|
||||
- /bin/rm -rf ../../bin/hp.x
|
||||
|
||||
include make.depend
|
||||
# DO NOT DELETE
|
||||
|
|
@ -0,0 +1,58 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
SUBROUTINE hp_R_points
|
||||
!---------------------------------------------------------------------
|
||||
!
|
||||
! This routine generates the R-points grid. Every R point
|
||||
! corresponds to the position of primitive cell in a virtual
|
||||
! supercell. R=0 is the origin and it corresponds to the
|
||||
! real primitive cell from which all virtual cells are generated.
|
||||
! R appear in the phase factor in Eq. (42) in Ref. [1]
|
||||
! [1] Phys. Rev. B 98, 085127 (2018)
|
||||
!
|
||||
USE cell_base, ONLY : at
|
||||
USE ldaU_hp, ONLY : nqsh, Rvect, nq1, nq2, nq3
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
INTEGER :: i, j, k, ipol, icell
|
||||
!
|
||||
! Number of unit cells ( = number of q points)
|
||||
!
|
||||
ALLOCATE (Rvect(3,nqsh))
|
||||
!
|
||||
IF ( nqsh == 1 ) THEN
|
||||
!
|
||||
Rvect(:,1) = 0.0d0
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
! "at" are in units of alat
|
||||
!
|
||||
icell = 0
|
||||
!
|
||||
DO i = 1, nq1
|
||||
DO j = 1, nq2
|
||||
DO k = 1, nq3
|
||||
!
|
||||
icell = icell + 1
|
||||
!
|
||||
Rvect(:,icell) = DBLE(i-1) * at(:,1) + &
|
||||
DBLE(j-1) * at(:,2) + &
|
||||
DBLE(k-1) * at(:,3)
|
||||
!
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE hp_R_points
|
||||
|
|
@ -0,0 +1,68 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
subroutine hp_allocate_q
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
! Dynamical allocation of arrays: quantities needed for the linear
|
||||
! response problem
|
||||
!
|
||||
USE ions_base, ONLY : nat
|
||||
USE wvfct, ONLY : nbnd, npwx
|
||||
USE lsda_mod, ONLY : nspin
|
||||
USE noncollin_module, ONLY : npol, nspin_mag
|
||||
USE fft_base, ONLY : dfftp
|
||||
USE wavefunctions, ONLY : evc
|
||||
USE becmod, ONLY : allocate_bec_type
|
||||
USE uspp, ONLY : nkb, okvan
|
||||
USE qpoint, ONLY : nksq, eigqts
|
||||
USE lrus, ONLY : becp1
|
||||
USE eqv, ONLY : dpsi, evq, dmuxc, dvpsi, &
|
||||
swfcatomk, swfcatomkpq
|
||||
USE control_lr, ONLY : lgamma
|
||||
USE basis, ONLY : natomwfc
|
||||
USE ldaU, ONLY : Hubbard_lmax
|
||||
USE ldaU_hp, ONLY : this_pert_is_on_file
|
||||
!
|
||||
IMPLICIT NONE
|
||||
INTEGER :: ik
|
||||
!
|
||||
IF (lgamma) THEN
|
||||
! q=0 : evq is a pointer to evc
|
||||
evq => evc
|
||||
ELSE
|
||||
! q/=0 : evq is allocated and calculated at point k+q
|
||||
ALLOCATE (evq(npwx*npol,nbnd))
|
||||
ENDIF
|
||||
!
|
||||
ALLOCATE (dvpsi(npwx*npol,nbnd))
|
||||
ALLOCATE (dpsi(npwx*npol,nbnd))
|
||||
ALLOCATE (dmuxc(dfftp%nnr,nspin_mag,nspin_mag))
|
||||
!
|
||||
ALLOCATE (this_pert_is_on_file(nksq))
|
||||
this_pert_is_on_file(:) = .FALSE.
|
||||
!
|
||||
IF (okvan) THEN
|
||||
ALLOCATE (eigqts(nat))
|
||||
ALLOCATE (becp1(nksq))
|
||||
DO ik = 1,nksq
|
||||
CALL allocate_bec_type ( nkb, nbnd, becp1(ik) )
|
||||
ENDDO
|
||||
ENDIF
|
||||
!
|
||||
ALLOCATE (swfcatomk(npwx, natomwfc))
|
||||
IF (lgamma) THEN
|
||||
swfcatomkpq => swfcatomk
|
||||
ELSE
|
||||
ALLOCATE (swfcatomkpq(npwx, natomwfc))
|
||||
ENDIF
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
end subroutine hp_allocate_q
|
||||
|
|
@ -0,0 +1,82 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
SUBROUTINE hp_bcast_input ( )
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
! In this routine the first processor sends the input parameters to all
|
||||
! the other processors
|
||||
!
|
||||
#if defined (__MPI)
|
||||
|
||||
USE mp, ONLY : mp_bcast
|
||||
USE mp_world, ONLY : world_comm
|
||||
USE io_files, ONLY : tmp_dir, prefix
|
||||
USE control_flags, ONLY : iverbosity
|
||||
USE input_parameters, ONLY : max_seconds
|
||||
USE io_global, ONLY : meta_ionode_id
|
||||
USE control_lr, ONLY : lrpa, ethr_nscf
|
||||
USE ldaU_hp, ONLY : postproc_only, conv_thr_chi, thresh_init, &
|
||||
at_equiv_criterium, skip_atom, skip_type, merge_type, &
|
||||
background, collect_chi, sum_pertq, perturb_only_atom, &
|
||||
determine_num_pert_only, skip_equivalence_q, niter_max, &
|
||||
disable_type_analysis, docc_thr, num_neigh, lmin, rmax, &
|
||||
nmix, nq1, nq2, nq3, alpha_mix, start_q, last_q
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
! Logicals
|
||||
!
|
||||
CALL mp_bcast (skip_atom, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (skip_type, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (perturb_only_atom, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (skip_equivalence_q, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (merge_type, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (background, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (postproc_only, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (collect_chi, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (sum_pertq, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (lrpa, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (determine_num_pert_only, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (disable_type_analysis, meta_ionode_id, world_comm)
|
||||
!
|
||||
! Integers
|
||||
!
|
||||
CALL mp_bcast (nq1, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (nq2, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (nq3, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (start_q, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (last_q, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (at_equiv_criterium, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (iverbosity, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (niter_max, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (nmix, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (num_neigh, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (lmin, meta_ionode_id, world_comm)
|
||||
!
|
||||
! Real*8
|
||||
!
|
||||
CALL mp_bcast (conv_thr_chi, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (thresh_init, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (ethr_nscf, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (docc_thr, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (alpha_mix, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (max_seconds, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (rmax, meta_ionode_id, world_comm)
|
||||
!
|
||||
! Characters
|
||||
!
|
||||
CALL mp_bcast (prefix, meta_ionode_id, world_comm)
|
||||
CALL mp_bcast (tmp_dir, meta_ionode_id, world_comm)
|
||||
!
|
||||
#endif
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE hp_bcast_input
|
||||
|
|
@ -0,0 +1,103 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum_ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
SUBROUTINE hp_calc_chi
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
! This routine computes the non-interacting and interaction response
|
||||
! matrices chi0 and chi, respectively, from dns0_tot and dnsscf_tot.
|
||||
! See Eq. (41) in Ref. [1].
|
||||
! [1] Phys. Rev. B 98, 085127 (2018)
|
||||
!
|
||||
USE ions_base, ONLY : nat
|
||||
USE io_global, ONLY : stdout
|
||||
USE ldaU_hp, ONLY : nqsh, nath_sc, nah_pert, chi0, chi, &
|
||||
dnsscf_tot, dns0_tot
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
CALL start_clock('hp_calc_chi')
|
||||
!
|
||||
! Compute and write to file chi0 and chi
|
||||
! for a given perturbation of atom nah_pert
|
||||
!
|
||||
CALL calcchi (dns0_tot, chi0, 'chi0')
|
||||
CALL calcchi (dnsscf_tot, chi, 'chi')
|
||||
!
|
||||
CALL stop_clock('hp_calc_chi')
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
CONTAINS
|
||||
!
|
||||
SUBROUTINE calcchi (dns_, chi_, name_)
|
||||
!
|
||||
! Compute the trace of the response occupation matrices
|
||||
!
|
||||
USE kinds, ONLY : DP
|
||||
USE io_files, ONLY : prefix
|
||||
USE ions_base, ONLY : ntyp => nsp, ityp
|
||||
USE ldaU, ONLY : Hubbard_l, is_hubbard, Hubbard_lmax
|
||||
USE lsda_mod, ONLY : nspin
|
||||
USE constants, ONLY : rytoev
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
CHARACTER(len=4), INTENT(IN) :: name_
|
||||
COMPLEX(DP), INTENT(IN) :: dns_(2*Hubbard_lmax+1, 2*Hubbard_lmax+1, nspin, nat, nqsh)
|
||||
REAL(DP), INTENT(INOUT) :: chi_(nath_sc, nat)
|
||||
!
|
||||
! Local variables
|
||||
!
|
||||
COMPLEX(DP) :: trace_dns(2), trace_dns_tot
|
||||
INTEGER :: na, nt, is, m, icell, na_sc
|
||||
!
|
||||
na_sc = 0
|
||||
!
|
||||
DO icell = 1, nqsh
|
||||
!
|
||||
DO na = 1, nat
|
||||
!
|
||||
nt = ityp(na)
|
||||
!
|
||||
IF ( is_hubbard(nt) ) THEN
|
||||
!
|
||||
na_sc = na_sc + 1
|
||||
!
|
||||
trace_dns(:) = 0.d0
|
||||
trace_dns_tot = 0.d0
|
||||
!
|
||||
! Divide by rytoev -> conversion of units from Ry to eV
|
||||
!
|
||||
DO is = 1, nspin
|
||||
DO m = 1, 2 * Hubbard_l(nt) + 1
|
||||
trace_dns(is) = trace_dns(is) + dns_(m,m,is,na,icell)/rytoev
|
||||
ENDDO
|
||||
trace_dns_tot = trace_dns_tot + trace_dns(is)
|
||||
ENDDO
|
||||
!
|
||||
! If nspin=1, multiply by a factor of 2 due to spin degeneracy
|
||||
!
|
||||
IF (nspin.EQ.1) trace_dns_tot = 2.0d0 * trace_dns_tot
|
||||
!
|
||||
chi_(na_sc, nah_pert) = DBLE(trace_dns_tot)
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
IF (na_sc.NE.nath_sc) CALL errore( 'hp_calc_chi', "Mismatch in the number of atoms", 1)
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE calcchi
|
||||
|
||||
END SUBROUTINE hp_calc_chi
|
||||
|
|
@ -0,0 +1,43 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!----------------------------------------------------------------------
|
||||
SUBROUTINE hp_check_pert(na)
|
||||
!----------------------------------------------------------------------
|
||||
!
|
||||
! Check if the given atom na must be perterbed or not.
|
||||
!
|
||||
USE ions_base, ONLY : ityp
|
||||
USE lsda_mod, ONLY : nspin
|
||||
USE ldaU_hp, ONLY : nah_pert, todo_atom, perturbed_atom
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
INTEGER, INTENT(IN) :: na ! the atom under consideration
|
||||
!
|
||||
INTEGER :: nt ! dummy index for atomic type
|
||||
!
|
||||
! None of atoms are perterbed
|
||||
perturbed_atom(:) = .false.
|
||||
!
|
||||
! Determine the type of a given atom na
|
||||
nt = ityp(na)
|
||||
!
|
||||
IF ( todo_atom(na) ) THEN
|
||||
!
|
||||
! Only atom na will be perturbed
|
||||
perturbed_atom(na) = .true.
|
||||
!
|
||||
! Keep track of the site number of the perturbed atom
|
||||
nah_pert = na
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE hp_check_pert
|
||||
|
|
@ -0,0 +1,111 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!----------------------------------------------------------------------
|
||||
subroutine hp_check_type(na)
|
||||
!----------------------------------------------------------------------
|
||||
!
|
||||
! If the symmetry is not used, then this routine does nothing.
|
||||
! Instead if the symmetry is used, then this routine can
|
||||
! recompute the symmetries in the ground state, depending on
|
||||
! the following condition:
|
||||
! - if the perturbed Hubbard atom is unique by its type, then
|
||||
! this routine will not recompute the symmetries and use
|
||||
! the original nsym computed by PWscf;
|
||||
! - if the perturbed Hubbard atom has the same type as some
|
||||
! other atoms in the system, then change the type of the
|
||||
! perturbed atom in order to make it inequivalent to all
|
||||
! other atoms (this is needed in order to mimic an isolated
|
||||
! perturbation in a supercell approach).
|
||||
!
|
||||
USE ions_base, ONLY : ityp, nat, ntyp => nsp, tau
|
||||
USE io_global, ONLY : stdout
|
||||
USE symm_base, ONLY : nsym, set_sym
|
||||
USE noncollin_module, ONLY : nspin_mag, m_loc
|
||||
USE fft_base, ONLY : dfftp
|
||||
USE ldaU_hp, ONLY : recalc_sym
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
INTEGER, INTENT(IN) :: na ! the atom under consideration
|
||||
!
|
||||
INTEGER :: nt, ityp_save, nsym_old
|
||||
INTEGER :: na_, nt_
|
||||
!
|
||||
IF (nsym==1) RETURN
|
||||
!
|
||||
nt = ityp(na)
|
||||
!
|
||||
recalc_sym = .false.
|
||||
!
|
||||
! If there are at least two Hubbard atoms of the same type
|
||||
! and we want to perturb one of them, then we have to change
|
||||
! the type of the perturbed atom (in order to make them inequivalent)
|
||||
! and to recompute the symmetries.
|
||||
!
|
||||
DO na_ = 1, nat
|
||||
!
|
||||
nt_ = ityp(na_)
|
||||
!
|
||||
IF ( na_.NE.na .AND. nt_.EQ.nt ) THEN
|
||||
!
|
||||
WRITE( stdout, '(/5x,"The perturbed atom has a type which is not unique!")')
|
||||
WRITE( stdout, '(5x,"Changing the type of the perturbed atom and recomputing the symmetries...")')
|
||||
!
|
||||
! Save the type of the perturbed atom na
|
||||
!
|
||||
ityp_save = ityp(na)
|
||||
!
|
||||
! Change temporarily the type of the perturbed atom na
|
||||
! in order to recompute the symmetry
|
||||
!
|
||||
ityp(na) = ntyp + 1
|
||||
!
|
||||
recalc_sym = .true.
|
||||
!
|
||||
GO TO 100
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
WRITE( stdout, '(/5x,"The perturbed atom has a type which is unique!")')
|
||||
!
|
||||
100 CONTINUE
|
||||
!
|
||||
! Recalculate the symmetry of the unperturbed lattice (if needed)
|
||||
!
|
||||
IF (recalc_sym) THEN
|
||||
!
|
||||
nsym_old = nsym ! number of symmetries from PWscf
|
||||
!
|
||||
IF (.not.ALLOCATED(m_loc)) ALLOCATE(m_loc(3,nat))
|
||||
m_loc(:,:) = 0.0d0
|
||||
!
|
||||
CALL set_sym (nat, tau, ityp, nspin_mag, m_loc)
|
||||
!
|
||||
DEALLOCATE(m_loc)
|
||||
!
|
||||
IF ( nsym == nsym_old ) THEN
|
||||
WRITE( stdout, '(5x,"The number of symmetries is the same as in PWscf :")')
|
||||
recalc_sym = .false.
|
||||
ELSE
|
||||
WRITE( stdout, '(5x,"The number of symmetries is reduced :")')
|
||||
ENDIF
|
||||
WRITE( stdout, '(5x,"nsym =",1x,i2,2x,"nsym_PWscf =",1x,i2)') nsym, nsym_old
|
||||
WRITE( stdout, '(5x,"Changing the type of the perturbed atom back to its original type...")')
|
||||
!
|
||||
! Change back the type of the perturbed atom to its original type
|
||||
!
|
||||
ityp(na) = ityp_save
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
end subroutine hp_check_type
|
||||
|
|
@ -0,0 +1,39 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
SUBROUTINE hp_clean_q (flag)
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
! This routine deallocates the variables of PWscf and of the
|
||||
! HP code, and resets the same variables as after reading input in
|
||||
! hp_readin, so that it is possible to start a calculation at a new q.
|
||||
!
|
||||
USE control_flags, ONLY : twfcollect
|
||||
USE lr_symm_base, ONLY : nsymq
|
||||
!
|
||||
IMPLICIT NONE
|
||||
LOGICAL :: flag
|
||||
!
|
||||
twfcollect = .FALSE.
|
||||
!
|
||||
CALL clean_pw(.FALSE.)
|
||||
!
|
||||
! Deallocate the arrays
|
||||
!
|
||||
CALL hp_dealloc_q()
|
||||
!
|
||||
nsymq = 0
|
||||
!
|
||||
! Close the files
|
||||
!
|
||||
CALL hp_close_q (flag)
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE hp_clean_q
|
||||
|
|
@ -0,0 +1,45 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!----------------------------------------------------------------------------
|
||||
SUBROUTINE hp_close_q ( flag )
|
||||
!----------------------------------------------------------------------------
|
||||
!
|
||||
! This subroutine closes all files.
|
||||
! Called at the end of the run with flag=.TRUE. (removes 'recover')
|
||||
! or during execution with flag=.FALSE. (does not remove 'recover')
|
||||
!
|
||||
USE buffers, ONLY : close_buffer
|
||||
USE control_flags, ONLY : twfcollect
|
||||
USE units_lr, ONLY : iuwfc, iuatwfc
|
||||
USE ldaU_hp, ONLY : iudwfc, iudvwfc
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
LOGICAL, INTENT(IN) :: flag
|
||||
LOGICAL :: opnd
|
||||
!
|
||||
IF ( twfcollect ) THEN
|
||||
CALL close_buffer(iuwfc,'delete')
|
||||
ELSE
|
||||
CALL close_buffer(iuwfc,'keep')
|
||||
ENDIF
|
||||
!
|
||||
IF (flag) THEN
|
||||
CALL close_buffer(iudwfc,'delete')
|
||||
CALL close_buffer(iudvwfc,'delete')
|
||||
ELSE
|
||||
CALL close_buffer(iudwfc,'keep')
|
||||
CALL close_buffer(iudvwfc,'keep')
|
||||
ENDIF
|
||||
!
|
||||
CALL close_buffer(iuatwfc,'delete')
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE hp_close_q
|
||||
|
|
@ -0,0 +1,41 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!------------------------------------------------------------
|
||||
SUBROUTINE hp_dealloc_1()
|
||||
!------------------------------------------------------------
|
||||
!
|
||||
! Deallocates some arrays
|
||||
!
|
||||
USE lr_symm_base, ONLY : rtau
|
||||
USE start_k, ONLY : xk_start, wk_start
|
||||
USE ldaU_hp, ONLY : Rvect, dnsscf, dns0, dnsscf_tot, dns0_tot, &
|
||||
x_q, comp_iq
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
IF (ALLOCATED( x_q )) DEALLOCATE( x_q )
|
||||
IF (ALLOCATED( comp_iq )) DEALLOCATE( comp_iq )
|
||||
IF (ALLOCATED( Rvect )) DEALLOCATE( Rvect )
|
||||
IF (ALLOCATED( dnsscf )) DEALLOCATE( dnsscf )
|
||||
IF (ALLOCATED( dns0 )) DEALLOCATE( dns0 )
|
||||
IF (ALLOCATED( dnsscf_tot )) DEALLOCATE( dnsscf_tot )
|
||||
IF (ALLOCATED( dns0_tot )) DEALLOCATE( dns0_tot )
|
||||
IF (ALLOCATED( rtau )) DEALLOCATE( rtau )
|
||||
!
|
||||
! Note that these two variables are allocated by read_file.
|
||||
! They cannot be deallocated by clean_pw because the starting xk and wk
|
||||
! points must be known at each q point.
|
||||
! The logic of these two variables must be improved.
|
||||
!
|
||||
IF (ALLOCATED( xk_start )) DEALLOCATE( xk_start )
|
||||
IF (ALLOCATED( wk_start )) DEALLOCATE( wk_start )
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE hp_dealloc_1
|
||||
|
|
@ -0,0 +1,33 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!----------------------------------------------------------------------
|
||||
subroutine hp_dealloc_2
|
||||
!----------------------------------------------------------------------
|
||||
!
|
||||
! Deallocate various variables from the HP calculation
|
||||
!
|
||||
!USE ldaU, ONLY : dist_s, ityp_s
|
||||
USE ldaU_hp, ONLY : todo_atom, perturbed_atom, &
|
||||
chi0, chi, ns, magn, ityp_new
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
IF (ALLOCATED(todo_atom)) DEALLOCATE(todo_atom)
|
||||
IF (ALLOCATED(perturbed_atom)) DEALLOCATE(perturbed_atom)
|
||||
IF (ALLOCATED(chi0)) DEALLOCATE(chi0)
|
||||
IF (ALLOCATED(chi)) DEALLOCATE(chi)
|
||||
IF (ALLOCATED(ns)) DEALLOCATE(ns)
|
||||
IF (ALLOCATED(magn)) DEALLOCATE(magn)
|
||||
IF (ALLOCATED(ityp_new)) DEALLOCATE(ityp_new)
|
||||
!IF (ALLOCATED(dist_s)) DEALLOCATE(dist_s)
|
||||
!IF (ALLOCATED(ityp_s)) DEALLOCATE(ityp_s)
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
end subroutine hp_dealloc_2
|
||||
|
|
@ -0,0 +1,79 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!------------------------------------------------------------
|
||||
SUBROUTINE hp_dealloc_q()
|
||||
!------------------------------------------------------------
|
||||
!
|
||||
! Deallocates variables allocated in hp_allocate_q
|
||||
! (and in some other routines)
|
||||
!
|
||||
USE noncollin_module, ONLY : m_loc
|
||||
USE becmod, ONLY : deallocate_bec_type
|
||||
USE uspp, ONLY : okvan
|
||||
USE qpoint, ONLY : eigqts, ikks, ikqs
|
||||
USE lrus, ONLY : becp1
|
||||
USE gc_lr, ONLY : grho, gmag, dvxc_rr, dvxc_sr, dvxc_ss, &
|
||||
& dvxc_s, vsgga, segni
|
||||
USE eqv, ONLY : dmuxc, dpsi, dvpsi, evq, &
|
||||
swfcatomk, swfcatomkpq
|
||||
USE control_lr, ONLY : lgamma, nbnd_occ
|
||||
USE ldaU_hp, ONLY : this_pert_is_on_file
|
||||
!
|
||||
IMPLICIT NONE
|
||||
INTEGER :: ik
|
||||
!
|
||||
IF (lgamma) THEN
|
||||
if (associated(evq)) nullify(evq)
|
||||
ELSE
|
||||
if (associated(evq)) deallocate(evq)
|
||||
ENDIF
|
||||
!
|
||||
if (allocated(dvpsi)) deallocate (dvpsi)
|
||||
if (allocated(dpsi)) deallocate ( dpsi)
|
||||
if (allocated(dmuxc)) deallocate (dmuxc)
|
||||
if (allocated(nbnd_occ)) deallocate (nbnd_occ)
|
||||
if (allocated(ikks)) deallocate (ikks)
|
||||
if (allocated(ikqs)) deallocate (ikqs)
|
||||
if (allocated(m_loc)) deallocate (m_loc)
|
||||
!
|
||||
if (allocated(this_pert_is_on_file)) &
|
||||
& deallocate (this_pert_is_on_file)
|
||||
!
|
||||
IF (okvan) THEN
|
||||
if (allocated(eigqts)) deallocate (eigqts)
|
||||
if (allocated(becp1)) then
|
||||
do ik=1,size(becp1)
|
||||
call deallocate_bec_type ( becp1(ik) )
|
||||
enddo
|
||||
deallocate(becp1)
|
||||
endif
|
||||
ENDIF
|
||||
!
|
||||
! GGA-specific arrays
|
||||
!
|
||||
if (allocated(dvxc_rr)) deallocate (dvxc_rr)
|
||||
if (allocated(dvxc_sr)) deallocate (dvxc_sr)
|
||||
if (allocated(dvxc_ss)) deallocate (dvxc_ss)
|
||||
if (allocated(dvxc_s)) deallocate (dvxc_s)
|
||||
if (allocated(grho)) deallocate (grho)
|
||||
if (allocated(segni)) deallocate (segni)
|
||||
if (allocated(vsgga)) deallocate (vsgga)
|
||||
if (allocated(gmag)) deallocate (gmag)
|
||||
!
|
||||
if (allocated(swfcatomk)) deallocate (swfcatomk)
|
||||
!
|
||||
if (lgamma) then
|
||||
if (associated(swfcatomkpq)) nullify (swfcatomkpq)
|
||||
else
|
||||
if (associated(swfcatomkpq)) deallocate (swfcatomkpq)
|
||||
endif
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE hp_dealloc_q
|
||||
|
|
@ -0,0 +1,349 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
SUBROUTINE hp_dnsq (lmetq0, iter, conv_root, dnsq)
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
! This routine calculates, at each SCF iteration,
|
||||
! the variation of the occupation matrix dnsq for a fixed q.
|
||||
! See Eq. (43) in Ref. [1].
|
||||
! [1] Phys. Rev. B 98, 085127 (2018)
|
||||
!
|
||||
! dnsq(m1,m2,ispin,I) =
|
||||
! = \sum_{n,k} [ <psi(n,k,ispin)| S(k)*phi_(k,I,m1)> *
|
||||
! * < S(k+q)*phi(k+q,I,m2)| dpsi(n,k+q,ispin)> +
|
||||
! + <psi(n,k,ispin)| S(k)*phi_(k,I,m2)> *
|
||||
! * < S(k+q)*phi(k+q,I,m1)| dpsi(n,k+q,ispin)> ]
|
||||
! + the term due to shift of the Fermi energy (only if lmetq0=.true.)
|
||||
!
|
||||
USE kinds, ONLY : DP
|
||||
USE io_files, ONLY : nwordatwfc
|
||||
USE ions_base, ONLY : nat, ityp
|
||||
USE basis, ONLY : natomwfc
|
||||
USE klist, ONLY : xk, wk, degauss, ngauss, ngk
|
||||
USE wvfct, ONLY : npwx, wg, nbnd, et
|
||||
USE uspp_param, ONLY : nh
|
||||
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
|
||||
USE wavefunctions, ONLY : evc
|
||||
USE ener, ONLY : ef
|
||||
USE uspp, ONLY : okvan
|
||||
USE buffers, ONLY : get_buffer
|
||||
USE mp_global, ONLY : intra_pool_comm, inter_pool_comm
|
||||
USE mp, ONLY : mp_sum
|
||||
USE io_files, ONLY : seqopn
|
||||
USE io_global, ONLY : stdout
|
||||
USE constants, ONLY : rytoev
|
||||
USE control_flags, ONLY : iverbosity
|
||||
USE eqv, ONLY : swfcatomk, swfcatomkpq
|
||||
USE qpoint, ONLY : nksq, ikks, ikqs
|
||||
USE control_lr, ONLY : lgamma
|
||||
USE units_lr, ONLY : iuwfc, lrwfc, iuatwfc
|
||||
USE lr_symm_base, ONLY : nsymq
|
||||
USE ldaU, ONLY : Hubbard_lmax, Hubbard_l, is_hubbard, oatwfc
|
||||
USE ldaU_hp, ONLY : conv_thr_chi, trace_dns_tot_old, &
|
||||
conv_thr_chi_best, iter_best, iudwfc, lrdwfc
|
||||
USE hp_efermi_shift, ONLY : def
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
LOGICAL, INTENT(IN) :: lmetq0
|
||||
! Change of the Fermi energy (only for q=0 and metal)
|
||||
INTEGER, INTENT(IN) :: iter
|
||||
! Number of the current iteration
|
||||
LOGICAL, INTENT(OUT) :: conv_root
|
||||
! .True. if convergence has been reached
|
||||
COMPLEX(DP), INTENT(OUT) :: dnsq(2*Hubbard_lmax+1, 2*Hubbard_lmax+1, nspin, nat)
|
||||
!
|
||||
! the local variables
|
||||
!
|
||||
INTEGER :: ik, ikk, ikq, i, j, k, ios, icar, &
|
||||
counter, nt, na, l, ih, jkb2, n, &
|
||||
ihubst, ihubst1, ihubst2, m, m1, m2, ibnd, is, ldim
|
||||
INTEGER :: npw, npwq
|
||||
! number of plane waves at k and k+q
|
||||
COMPLEX(DP), ALLOCATABLE :: dpsi_(:, :), proj1(:,:), proj2(:,:)
|
||||
REAL(DP) :: weight, wdelta, w1
|
||||
REAL(DP), EXTERNAL :: DDOT
|
||||
COMPLEX(DP), EXTERNAL :: ZDOTC
|
||||
REAL(DP), EXTERNAL :: w0gauss ! an approximation to the delta function
|
||||
COMPLEX(DP) :: trace_dns(2)
|
||||
COMPLEX(DP), ALLOCATABLE :: trace_dns_tot(:)
|
||||
LOGICAL, ALLOCATABLE :: conv(:) ! If true the root is converged
|
||||
REAL(DP) :: diff_max
|
||||
REAL(DP), ALLOCATABLE :: diff(:)
|
||||
!
|
||||
CALL start_clock( 'hp_dnsq' )
|
||||
!
|
||||
ios = 0
|
||||
!
|
||||
ALLOCATE (dpsi_ ( npwx, nbnd))
|
||||
ALLOCATE (proj1(nbnd, natomwfc))
|
||||
ALLOCATE (proj2(nbnd, natomwfc))
|
||||
ALLOCATE (trace_dns_tot(nat))
|
||||
ALLOCATE (conv(nat))
|
||||
ALLOCATE (diff(nat))
|
||||
!
|
||||
dpsi_ = (0.d0, 0.d0)
|
||||
!
|
||||
ldim = 2 * Hubbard_lmax + 1
|
||||
!
|
||||
! At each iteration dnsq is set to zero, because it is recomputed
|
||||
!
|
||||
dnsq(:,:,:,:) = (0.0d0, 0.0d0)
|
||||
!
|
||||
DO na = 1, nat
|
||||
nt = ityp(na)
|
||||
IF (is_hubbard(nt)) THEN
|
||||
conv(na) = .false.
|
||||
ELSE
|
||||
conv(na) = .true.
|
||||
ENDIF
|
||||
ENDDO
|
||||
!
|
||||
DO ik = 1, nksq
|
||||
!
|
||||
ikk = ikks(ik)
|
||||
ikq = ikqs(ik)
|
||||
npw = ngk(ikk)
|
||||
npwq = ngk(ikq)
|
||||
!
|
||||
IF (lsda) current_spin = isk (ikk)
|
||||
!
|
||||
! Read unperturbed KS wfc's psi(k)
|
||||
!
|
||||
IF (nksq.GT.1) CALL get_buffer (evc, lrwfc, iuwfc, ikk)
|
||||
!
|
||||
! Read atomic wfc's : S(k)*phi(k) and S(k+q)*phi(k+q)
|
||||
!
|
||||
CALL get_buffer (swfcatomk, nwordatwfc, iuatwfc, ikk)
|
||||
!
|
||||
IF (.NOT. lgamma) CALL get_buffer (swfcatomkpq, nwordatwfc, iuatwfc, ikq)
|
||||
!
|
||||
! At each SCF iteration for each ik read dpsi from file
|
||||
!
|
||||
CALL get_buffer (dpsi_, lrdwfc, iudwfc, ik)
|
||||
!
|
||||
! Loop on Hubbard atoms
|
||||
!
|
||||
DO na = 1, nat
|
||||
!
|
||||
nt = ityp(na)
|
||||
!
|
||||
IF (is_hubbard(nt)) THEN
|
||||
!
|
||||
DO m = 1, 2 * Hubbard_l(nt) + 1
|
||||
!
|
||||
ihubst = oatwfc(na) + m ! I m index
|
||||
!
|
||||
! proj1(ibnd, ihubst) = < S(k)*phi(k) | psi(k) >
|
||||
! proj2(ibnd, ihubst) = < S(k+q)*phi(k+q) | dpsi(k+q) >
|
||||
!
|
||||
DO ibnd = 1, nbnd
|
||||
proj1(ibnd, ihubst) = ZDOTC (npw, swfcatomk(:,ihubst), 1, evc(:,ibnd), 1)
|
||||
proj2(ibnd, ihubst) = ZDOTC (npwq, swfcatomkpq(:,ihubst), 1, dpsi_(:,ibnd), 1)
|
||||
ENDDO
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
#if defined (__MPI)
|
||||
CALL mp_sum(proj1, intra_pool_comm)
|
||||
CALL mp_sum(proj2, intra_pool_comm)
|
||||
#endif
|
||||
!
|
||||
DO na = 1, nat
|
||||
!
|
||||
nt = ityp(na)
|
||||
!
|
||||
IF (is_hubbard(nt)) THEN
|
||||
!
|
||||
DO m1 = 1, 2 * Hubbard_l(nt) + 1
|
||||
!
|
||||
ihubst1 = oatwfc(na) + m1
|
||||
!
|
||||
DO m2 = m1, 2 * Hubbard_l(nt) + 1
|
||||
!
|
||||
ihubst2 = oatwfc(na) + m2
|
||||
!
|
||||
DO ibnd = 1, nbnd
|
||||
!
|
||||
dnsq(m1, m2, current_spin, na) = dnsq(m1, m2, current_spin, na) + &
|
||||
wk(ikk) * ( CONJG(proj1(ibnd,ihubst1)) * proj2(ibnd,ihubst2) + &
|
||||
CONJG(proj1(ibnd,ihubst2)) * proj2(ibnd,ihubst1) )
|
||||
!
|
||||
! Correction for metals at q=0
|
||||
!
|
||||
IF (lmetq0) THEN
|
||||
!
|
||||
! wdelta: smeared delta function at the Fermi level
|
||||
!
|
||||
wdelta = w0gauss ( (ef-et(ibnd,ikk)) / degauss, ngauss) / degauss
|
||||
weight = wk(ikk)
|
||||
w1 = weight * wdelta
|
||||
!
|
||||
dnsq(m1, m2, current_spin, na) = dnsq(m1, m2, current_spin, na) + &
|
||||
w1 * def * CONJG(proj1(ibnd,ihubst1)) * proj1(ibnd,ihubst2)
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDDO ! ik
|
||||
!
|
||||
#if defined (__MPI)
|
||||
CALL mp_sum(dnsq, inter_pool_comm)
|
||||
#endif
|
||||
!
|
||||
! dnsq is symmetric: filling the m1 m2 lower triangular part
|
||||
!
|
||||
DO m1 = 2, ldim
|
||||
DO m2 = 1, m1-1
|
||||
dnsq(m1,m2,:,:) = dnsq(m2,m1,:,:)
|
||||
ENDDO
|
||||
ENDDO
|
||||
!
|
||||
! If nspin=1, k-point's weight wk is normalized to 2 el/band in the whole BZ,
|
||||
! but we are interested in dnsq of one spin component
|
||||
!
|
||||
IF (nspin.EQ.1) dnsq = 0.5d0 * dnsq
|
||||
!
|
||||
IF ( iverbosity > 3 ) THEN
|
||||
WRITE(stdout,'(6x,"RESPONSE OCCUPATION MATRICES:")')
|
||||
DO na = 1, nat
|
||||
nt = ityp(na)
|
||||
IF (is_hubbard(nt)) THEN
|
||||
DO is = 1, nspin
|
||||
WRITE(stdout,'(5x,a,1x,i2,2x,a,1x,i2)') ' Hubbard atom', na, 'spin', is
|
||||
DO m1 = 1, 2*Hubbard_l(nt)+1
|
||||
WRITE(stdout,'(3x,10(f15.10,1x))') (DBLE(dnsq(m1,m2,is,na)), &
|
||||
m2=1,2*Hubbard_l(nt)+1)
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDIF
|
||||
!
|
||||
! Symmetrization of dnsq
|
||||
!
|
||||
CALL hp_symdnsq (dnsq)
|
||||
!
|
||||
IF ( nsymq > 1 .AND. iverbosity > 3 ) THEN
|
||||
WRITE(stdout,'(6x,"RESPONSE OCCUPATION MATRICES (SYMMETRIZED):")')
|
||||
DO na = 1, nat
|
||||
nt = ityp(na)
|
||||
IF (is_hubbard(nt)) THEN
|
||||
DO is = 1, nspin
|
||||
WRITE(stdout,'(5x,a,1x,i2,2x,a,1x,i2)') ' Hubbard atom', na, 'spin', is
|
||||
DO m1 = 1, 2*Hubbard_l(nt)+1
|
||||
WRITE(stdout,'(3x,10(f15.10,1x))') (DBLE(dnsq(m1,m2,is,na)), &
|
||||
m2=1,2*Hubbard_l(nt)+1)
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDIF
|
||||
!
|
||||
! Write the trace of dnsq for a given iteration
|
||||
!
|
||||
trace_dns_tot(:) = 0.d0
|
||||
!
|
||||
conv_root = .true.
|
||||
!
|
||||
diff_max = 0.0d0
|
||||
diff(:) = 0.0d0
|
||||
!
|
||||
DO na = 1, nat
|
||||
!
|
||||
nt = ityp(na)
|
||||
!
|
||||
IF (is_hubbard(nt)) THEN
|
||||
!
|
||||
! Divide by rytoev -> conversion of units from Ry to eV
|
||||
!
|
||||
trace_dns(:) = 0.d0
|
||||
DO is = 1, nspin
|
||||
DO m = 1, 2 * Hubbard_l(nt) + 1
|
||||
trace_dns(is) = trace_dns(is) + dnsq(m,m,is,na)/rytoev
|
||||
ENDDO
|
||||
trace_dns_tot(na) = trace_dns_tot(na) + trace_dns(is)
|
||||
ENDDO
|
||||
!
|
||||
! If nspin=1, multiply back by a factor of 2 due to spin degeneracy
|
||||
!
|
||||
IF (nspin.EQ.1) trace_dns_tot(na) = 2.0d0 * trace_dns_tot(na)
|
||||
!
|
||||
! Check for convergence
|
||||
!
|
||||
diff(na) = DABS( DBLE(trace_dns_tot(na)) - DBLE(trace_dns_tot_old(na)) )
|
||||
!
|
||||
IF ( diff(na) < conv_thr_chi ) conv(na) = .true.
|
||||
!
|
||||
conv_root = conv_root .AND. conv(na)
|
||||
!
|
||||
! Write the trace of dnsq to file
|
||||
!
|
||||
IF ( iter == 1 ) THEN
|
||||
WRITE(stdout,'(6x,"chi:",1x,i3,1x,f14.10,3x)') &
|
||||
& na, DBLE(trace_dns_tot(na))
|
||||
ELSE
|
||||
WRITE(stdout,'(6x,"chi:",1x,i3,1x,f14.10,3x,"residue:"2x,f14.10)') &
|
||||
& na, DBLE(trace_dns_tot(na)), diff(na)
|
||||
ENDIF
|
||||
!
|
||||
! Save for comparison in the next iteration
|
||||
!
|
||||
trace_dns_tot_old(na) = trace_dns_tot(na)
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
! Find the largest error among diff(:) for the current iteration
|
||||
!
|
||||
diff_max = MAXVAL(diff(:))
|
||||
!
|
||||
IF ( iter == 1 ) THEN
|
||||
!
|
||||
conv_root = .false.
|
||||
conv_thr_chi_best = 1000.0d0
|
||||
iter_best = 1
|
||||
GO TO 101
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
IF ( diff_max < conv_thr_chi_best ) THEN
|
||||
!
|
||||
conv_thr_chi_best = diff_max
|
||||
iter_best = iter
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
101 CONTINUE
|
||||
!
|
||||
DEALLOCATE (proj1)
|
||||
DEALLOCATE (proj2)
|
||||
DEALLOCATE (dpsi_)
|
||||
DEALLOCATE (trace_dns_tot)
|
||||
DEALLOCATE (conv)
|
||||
DEALLOCATE (diff)
|
||||
!
|
||||
CALL stop_clock( 'hp_dnsq' )
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE hp_dnsq
|
||||
|
|
@ -0,0 +1,311 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum_ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
SUBROUTINE hp_dnstot_sum_q
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
! This subroutine sums up over q points the contributions to
|
||||
! the response occupation matrices (including the phase exp(i q*R)).
|
||||
! If skip_equivalence_q=.FALSE. it also generates and sums over
|
||||
! the q' points from the star of each q point.
|
||||
! Inspired by PH/q2qstar_ph.f90
|
||||
! See Eq. (42) in Ref. [1].
|
||||
! [1] Phys. Rev. B 98, 085127 (2018)
|
||||
!
|
||||
USE kinds, ONLY : DP
|
||||
USE ions_base, ONLY : nat, tau, ntyp => nsp, ityp
|
||||
USE constants, ONLY : tpi
|
||||
USE qpoint, ONLY : xq
|
||||
USE lsda_mod, ONLY : nspin
|
||||
USE cell_base, ONLY : at, bg
|
||||
USE symm_base, ONLY : nsym, s, invs, irt, d1, d2, d3
|
||||
USE io_global, ONLY : stdout
|
||||
USE control_flags, ONLY : iverbosity
|
||||
USE lr_symm_base, ONLY : nsymq, invsymq, minus_q, rtau
|
||||
USE ldaU, ONLY : Hubbard_lmax, Hubbard_l, is_hubbard
|
||||
USE ldaU_hp, ONLY : nqsh, Rvect, dnsscf, dns0, dnsscf_tot, dns0_tot, &
|
||||
skip_equivalence_q, nq1, nq2, nq3, x_q, nqs
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
INTEGER :: na, nt, m1, m2, is, iq, iq_star, isym
|
||||
INTEGER :: nq, & ! degeneracy of the star of q
|
||||
isq(48), & ! index of q in the star of a given sym.op.
|
||||
imq, & ! index of -q in the star of q (0 if not present)
|
||||
nqs_all ! all q points in the grid without symmetry
|
||||
REAL(DP) :: sxq(3,48) ! list of vectors in the star of q
|
||||
COMPLEX(DP), ALLOCATABLE :: dns0_rot(:,:,:,:), &
|
||||
dnsscf_rot(:,:,:,:)
|
||||
! Rotated bare and SCF response occupation matrices
|
||||
LOGICAL :: full_q_grid
|
||||
! If .true. then all q points in the grid (without symmetry) were computed
|
||||
! and hence there is no need to consider the star of q
|
||||
!
|
||||
CALL start_clock('hp_dnstot_sum_q')
|
||||
!
|
||||
WRITE( stdout, '(/,5X,"Computing the sum over q of the response occupation matrices...")')
|
||||
!
|
||||
ALLOCATE (dnsscf_rot(2*Hubbard_lmax+1, 2*Hubbard_lmax+1, nspin, nat))
|
||||
ALLOCATE (dns0_rot (2*Hubbard_lmax+1, 2*Hubbard_lmax+1, nspin, nat))
|
||||
!
|
||||
nqs_all = nq1*nq2*nq3
|
||||
!
|
||||
IF ( nqs == nqs_all ) THEN
|
||||
full_q_grid = .TRUE.
|
||||
ELSE
|
||||
full_q_grid = .FALSE.
|
||||
ENDIF
|
||||
!
|
||||
! Loop over q points
|
||||
!
|
||||
DO iq = 1, nqs
|
||||
!
|
||||
! Set the coordinates of the current q point
|
||||
!
|
||||
xq(1:3) = x_q(1:3,iq)
|
||||
!
|
||||
WRITE( stdout, '(/,5X,"q #",i4," = ",f12.9,2x,f12.9,2x,f12.9)') iq, xq(1), xq(2), xq(3)
|
||||
!
|
||||
IF ( full_q_grid ) THEN
|
||||
!
|
||||
nq = 1
|
||||
imq = 1
|
||||
sxq(:,1) = xq(:)
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
! Set the small group of q
|
||||
!
|
||||
CALL set_small_group_of_q (nsymq, invsymq, minus_q)
|
||||
!
|
||||
! Calculate rtau (the Bravais lattice vector associated to a rotation)
|
||||
! with the new symmetry order
|
||||
!
|
||||
CALL sgam_lr (at, bg, nsym, s, irt, tau, rtau, nat)
|
||||
!
|
||||
! Since the order of the S matrices is changed (for q\=0)
|
||||
! we need to re-initialize d1, d2, d3 to rotate the spherical harmonics
|
||||
!
|
||||
CALL d_matrix( d1, d2, d3 )
|
||||
!
|
||||
! Generate the star of q
|
||||
!
|
||||
CALL star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq, .TRUE. )
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
! Loop over q' points in the star of q
|
||||
!
|
||||
DO iq_star = 1, nq
|
||||
!
|
||||
IF ( iq_star == 1 ) THEN
|
||||
!
|
||||
! There is no need in rotation. Just copy.
|
||||
!
|
||||
dnsscf_rot(:,:,:,:) = dnsscf(:,:,:,:,iq)
|
||||
dns0_rot(:,:,:,:) = dns0(:,:,:,:,iq)
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
! Rotate dnsscf and dns0
|
||||
!
|
||||
DO isym = 1, nsym
|
||||
!
|
||||
! Select the appropriate symmetry which rotates q to q'
|
||||
!
|
||||
IF (isq(isym)==iq_star) THEN
|
||||
!
|
||||
CALL hp_rotate_dnsq(dnsscf(:,:,:,:,iq), dnsscf_rot(:,:,:,:), isym, sxq(:,iq_star))
|
||||
CALL hp_rotate_dnsq(dns0(:,:,:,:,iq), dns0_rot(:,:,:,:), isym, sxq(:,iq_star))
|
||||
GO TO 100
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
100 CONTINUE
|
||||
!
|
||||
! Print the response occupation matrices
|
||||
!
|
||||
IF ( iverbosity > 3 ) CALL print_dns(sxq(:,iq_star), dnsscf_rot)
|
||||
!
|
||||
! Add a contribution from this q' point from the star
|
||||
!
|
||||
CALL dns_sum_q(sxq(:,iq_star))
|
||||
!
|
||||
! Add a contribution from the -q' point if it is not in the star
|
||||
! (i.e. it is in the -q' list)
|
||||
!
|
||||
IF ( imq == 0 ) THEN
|
||||
!
|
||||
! Use the time-reversal symmetry
|
||||
!
|
||||
CALL dns_conjg()
|
||||
!
|
||||
IF ( iverbosity > 3 ) THEN
|
||||
WRITE(stdout,'(/5x,"Add a contribution from -q which is in a separate list!")')
|
||||
CALL print_dns(-sxq(:,iq_star), dnsscf_rot)
|
||||
ENDIF
|
||||
!
|
||||
! Add a contribution from the -q' point
|
||||
!
|
||||
CALL dns_sum_q(-sxq(:,iq_star))
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
DEALLOCATE(dns0_rot)
|
||||
DEALLOCATE(dnsscf_rot)
|
||||
!
|
||||
CALL stop_clock('hp_dnstot_sum_q')
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
CONTAINS
|
||||
!
|
||||
SUBROUTINE dns_sum_q (xq_)
|
||||
!
|
||||
! This subroutine sums up contributions from all q points
|
||||
! (including the contributions from the points in the star
|
||||
! of q if skip_equivalence_q=.FALSE.)
|
||||
!
|
||||
! Comment: It may be that the point q' in the star of q
|
||||
! differs by sign with respect to the corresponding q
|
||||
! point in the list of the full grid of q points
|
||||
! (i.e. when skip_equivalence_q=.TRUE.). It seems that
|
||||
! this may happen only when minus_q=.TRUE. However, since
|
||||
! we are interested in the real part of the quantity
|
||||
! exp(iq'*R) dns(q') there is no problem with the sign.
|
||||
! Note that dns(-q') = CONJG(dns(q')), hence
|
||||
! Re[exp(-iq'*R) dns(-q')] = Re[exp(iq'*R) dns(q')].
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
REAL(DP), INTENT(IN) :: xq_(3) ! q point from the star
|
||||
!
|
||||
INTEGER :: icell
|
||||
REAL(DP) :: fac, arg
|
||||
COMPLEX(DP) :: phase
|
||||
!
|
||||
! Normalization factor
|
||||
!
|
||||
fac = 1.0d0/DBLE(nqsh)
|
||||
!
|
||||
! Loop over R points
|
||||
!
|
||||
DO icell = 1, nqsh
|
||||
!
|
||||
! Calculate the phase factor exp(iqR)
|
||||
!
|
||||
arg = ( xq_(1) * Rvect(1,icell) + &
|
||||
xq_(2) * Rvect(2,icell) + &
|
||||
xq_(3) * Rvect(3,icell) ) * tpi
|
||||
!
|
||||
phase = CMPLX (cos(arg), sin(arg), kind=DP)
|
||||
!
|
||||
! Accumulate (sum up) over q points in order to obtain
|
||||
! total occupation matrices for every cell
|
||||
!
|
||||
DO na = 1, nat
|
||||
!
|
||||
nt = ityp(na)
|
||||
!
|
||||
IF (is_hubbard(nt)) THEN
|
||||
!
|
||||
DO is = 1, nspin
|
||||
!
|
||||
DO m1 = 1, 2 * Hubbard_l(nt) + 1
|
||||
!
|
||||
DO m2 = m1, 2 * Hubbard_l(nt) + 1
|
||||
!
|
||||
dnsscf_tot(m1,m2,is,na,icell) = dnsscf_tot(m1,m2,is,na,icell) + &
|
||||
& fac * phase * dnsscf_rot(m1,m2,is,na)
|
||||
!
|
||||
dns0_tot(m1,m2,is,na,icell) = dns0_tot(m1,m2,is,na,icell) + &
|
||||
& fac * phase * dns0_rot(m1,m2,is,na)
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE dns_sum_q
|
||||
|
||||
SUBROUTINE dns_conjg()
|
||||
!
|
||||
! Use the time-reversal symmetry: dns = conjg(dns)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
DO na = 1, nat
|
||||
nt = ityp(na)
|
||||
IF (is_hubbard(nt)) THEN
|
||||
DO is = 1, nspin
|
||||
DO m1 = 1, 2 * Hubbard_l(nt) + 1
|
||||
DO m2 = m1, 2 * Hubbard_l(nt) + 1
|
||||
dnsscf_rot(m1,m2,is,na) = CONJG(dnsscf_rot(m1,m2,is,na))
|
||||
dns0_rot(m1,m2,is,na) = CONJG(dns0_rot(m1,m2,is,na))
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDIF
|
||||
ENDDO
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE dns_conjg
|
||||
|
||||
SUBROUTINE print_dns(xq_, dns_)
|
||||
!
|
||||
! Prints xq_, dns_ (for debugging)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
REAL(DP), INTENT(IN) :: xq_(3) ! q point from the star
|
||||
COMPLEX(DP), INTENT(IN) :: dns_(2*Hubbard_lmax+1, 2*Hubbard_lmax+1, nspin, nat)
|
||||
!
|
||||
WRITE( stdout, '(/,5X,"q = ",3(2x,f12.9))') xq_(1), xq_(2), xq_(3)
|
||||
!
|
||||
DO na = 1, nat
|
||||
nt = ityp(na)
|
||||
IF (is_hubbard(nt)) THEN
|
||||
WRITE(stdout,'(5x,"na = ",1x,i3)') na
|
||||
DO is = 1, nspin
|
||||
WRITE(stdout,'(5x,"is = ",1x,i2)') is
|
||||
DO m1 = 1, 2 * Hubbard_l(nt) + 1
|
||||
DO m2 = m1, 2 * Hubbard_l(nt) + 1
|
||||
!
|
||||
WRITE(stdout,'(5x,"m1 = ",i1,2x, "m2 = ",i1, 2x, f12.8, 2x, f12.8)') &
|
||||
& m1, m2, DBLE(dns_(m1,m2,is,na)), AIMAG(dns_(m1,m2,is,na))
|
||||
!
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDIF
|
||||
ENDDO
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE print_dns
|
||||
|
||||
END SUBROUTINE hp_dnstot_sum_q
|
||||
|
|
@ -0,0 +1,139 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!----------------------------------------------------------------------
|
||||
subroutine hp_dvpsi_pert (ik)
|
||||
!----------------------------------------------------------------------
|
||||
!
|
||||
! This routine performes an action of the perturbing DFT+U potential on to
|
||||
! the unperturbed KS wavefunction.
|
||||
! See Eq. (46) in Ref. [1]
|
||||
! [1] Phys. Rev. B 98, 085127 (2018)
|
||||
!
|
||||
! On output: dvpsi(ig, ibnd) =
|
||||
! \sum_m | S(k+q)*phi_(k+q,J,m)> * < S(k)*phi_(k,J,m)| psi(ibnd,k) >
|
||||
!
|
||||
! dvpsi is for a given "k", "q" and "J"
|
||||
!
|
||||
! dvpsi is READ from file if this_pert_is_on_file(ik) = .TRUE.
|
||||
! otherwise dvpsi is COMPUTED and WRITTEN on file
|
||||
! (evc, swfcatomk, swfcatomkpq must be set)
|
||||
!
|
||||
USE kinds, ONLY : DP
|
||||
USE io_files, ONLY : nwordatwfc
|
||||
USE ions_base, ONLY : nat, ityp
|
||||
USE wavefunctions, ONLY : evc
|
||||
USE klist, ONLY : ngk
|
||||
USE buffers, ONLY : save_buffer, get_buffer
|
||||
USE wvfct, ONLY : npwx, nbnd
|
||||
USE basis, ONLY : natomwfc
|
||||
USE mp_global, ONLY : intra_pool_comm
|
||||
USE mp, ONLY : mp_sum
|
||||
USE eqv, ONLY : dvpsi, swfcatomk, swfcatomkpq
|
||||
USE qpoint, ONLY : nksq, ikks, ikqs
|
||||
USE units_lr, ONLY : iuatwfc
|
||||
USE control_lr, ONLY : lgamma
|
||||
USE ldaU, ONLY : Hubbard_lmax, Hubbard_l, oatwfc
|
||||
USE ldaU_hp, ONLY : nqsh, perturbed_atom, this_pert_is_on_file, &
|
||||
iudvwfc, lrdvwfc
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
INTEGER, INTENT(IN) :: ik
|
||||
! given k point
|
||||
!
|
||||
INTEGER :: ikk, ikq, na, nt, m, ihubst, ibnd, ig, counter
|
||||
INTEGER :: npw, npwq
|
||||
! number of plane waves at k and k+q
|
||||
COMPLEX (DP), ALLOCATABLE :: proj(:,:)
|
||||
COMPLEX(DP), EXTERNAL :: ZDOTC
|
||||
!
|
||||
CALL start_clock ('hp_dvpsi_pert')
|
||||
!
|
||||
! Check that there is one perturbed atom
|
||||
!
|
||||
counter = 0
|
||||
DO na = 1, nat
|
||||
IF (perturbed_atom(na)) counter = counter + 1
|
||||
ENDDO
|
||||
IF (counter.NE.1) CALL errore( 'hp_dvpsi_pert', "One perturbed atom must be specified", 1)
|
||||
!
|
||||
dvpsi(:,:) = (0.0d0, 0.0d0)
|
||||
!
|
||||
! If this is not the first iteration, hence dvpsi was already
|
||||
! computed before. So read it from file and exit.
|
||||
!
|
||||
IF (this_pert_is_on_file(ik)) THEN
|
||||
!
|
||||
CALL get_buffer(dvpsi, lrdvwfc, iudvwfc, ik)
|
||||
CALL stop_clock ('hp_dvpsi_pert')
|
||||
RETURN
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
! If this is a first iteration, then dvpsi must be computed
|
||||
! and written on file.
|
||||
!
|
||||
ALLOCATE (proj(nbnd, natomwfc))
|
||||
!
|
||||
ikk = ikks(ik)
|
||||
ikq = ikqs(ik)
|
||||
npw = ngk(ikk)
|
||||
npwq= ngk(ikq)
|
||||
!
|
||||
! Read atomic wfc's : S(k)*phi(k) and S(k+q)*phi(k+q)
|
||||
!
|
||||
CALL get_buffer(swfcatomk, nwordatwfc, iuatwfc, ikk)
|
||||
!
|
||||
IF (.NOT.lgamma) CALL get_buffer(swfcatomkpq, nwordatwfc, iuatwfc, ikq)
|
||||
!
|
||||
! Calculate proj(ibnd, ihubst) = < S(k)*phi(k,I,m)| psi(ibnd,k) >
|
||||
!
|
||||
DO na = 1, nat
|
||||
nt = ityp(na)
|
||||
IF ( perturbed_atom(na) ) THEN
|
||||
DO m = 1, 2 * Hubbard_l(nt) + 1
|
||||
ihubst = oatwfc(na) + m ! I m index
|
||||
DO ibnd = 1, nbnd
|
||||
proj(ibnd, ihubst) = ZDOTC(npw, swfcatomk(:,ihubst ), 1, evc(:,ibnd), 1)
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDIF
|
||||
ENDDO
|
||||
!
|
||||
#if defined (__MPI)
|
||||
CALL mp_sum(proj, intra_pool_comm)
|
||||
#endif
|
||||
!
|
||||
DO na = 1, nat
|
||||
nt = ityp(na)
|
||||
IF ( perturbed_atom(na) ) THEN
|
||||
DO m = 1, 2 * Hubbard_l(nt) + 1
|
||||
ihubst = oatwfc(na) + m
|
||||
DO ibnd = 1, nbnd
|
||||
DO ig = 1, npwq
|
||||
dvpsi(ig, ibnd) = dvpsi(ig, ibnd) + &
|
||||
& swfcatomkpq(ig,ihubst) * proj(ibnd,ihubst)
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDIF
|
||||
ENDDO
|
||||
!
|
||||
! Write dvpsi on file.
|
||||
!
|
||||
CALL save_buffer(dvpsi, lrdvwfc, iudvwfc, ik)
|
||||
this_pert_is_on_file(ik) = .true.
|
||||
!
|
||||
DEALLOCATE (proj)
|
||||
!
|
||||
CALL stop_clock ('hp_dvpsi_pert')
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
end subroutine hp_dvpsi_pert
|
||||
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Reference in New Issue