mirror of https://gitlab.com/QEF/q-e.git
Fixed recently added problem with K_POINTS crystal; added test for this case
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8121 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
1e2dde0f84
commit
d7f5597226
32
PW/input.f90
32
PW/input.f90
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@ -96,7 +96,7 @@ SUBROUTINE iosys()
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tot_magnetization_ => tot_magnetization
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!
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USE ktetra, ONLY : ltetra
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USE start_k, ONLY : nk1, nk2, nk3
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USE start_k, ONLY : init_start_k
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!
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USE ldaU, ONLY : Hubbard_U_ => hubbard_u, &
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Hubbard_alpha_ => hubbard_alpha, &
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@ -149,7 +149,7 @@ SUBROUTINE iosys()
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!
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USE relax, ONLY : epse, epsf, epsp, starting_scf_threshold
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!
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USE control_flags, ONLY : isolve, max_cg_iter, david, tr2, imix, &
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USE control_flags, ONLY : isolve, max_cg_iter, david, tr2, imix, gamma_only,&
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nmix, iverbosity, niter, pot_order, wfc_order, &
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remove_rigid_rot_ => remove_rigid_rot, &
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diago_full_acc_ => diago_full_acc, &
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@ -159,7 +159,6 @@ SUBROUTINE iosys()
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nstep_ => nstep, &
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iprint_ => iprint, &
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noinv_ => noinv, &
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modenum_ => modenum, &
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lkpoint_dir_ => lkpoint_dir, &
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tqr_ => tqr, &
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io_level, ethr, lscf, lbfgs, lmd, &
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@ -298,6 +297,8 @@ SUBROUTINE iosys()
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!
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! ... CARDS
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!
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USE input_parameters, ONLY : k_points, xk, wk, nk1, nk2, nk3, &
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k1, k2, k3, nkstot
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USE input_parameters, ONLY : nconstr_inp, ncolvar_inp, trd_ht, rd_ht, &
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cell_units
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!
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@ -944,7 +945,6 @@ SUBROUTINE iosys()
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CASE( 'not_controlled', 'not-controlled', 'not controlled' )
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!
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control_temp = .false.
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!
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CASE( 'initial' )
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!
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@ -1287,6 +1287,13 @@ SUBROUTINE iosys()
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call cell_base_init ( ibrav, celldm, a, b, c, cosab, cosac, cosbc, &
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trd_ht, rd_ht, cell_units )
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!
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! ... set up k-points
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!
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CALL init_start_k ( nk1, nk2, nk3, k1, k2, k3, k_points, nkstot, xk, wk )
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gamma_only = ( k_points == 'gamma' )
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IF ( tfixed_occ .AND. (nkstot > 1 .OR. ( nk1 * nk2 * nk3 ) > 1 ) ) &
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CALL errore( 'input', 'only one k point with fixed occupations', 1 )
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!
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CALL convert_tau ( tau_format, nat_, tau)
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!
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IF ( wmass == 0.D0 ) THEN
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@ -1430,17 +1437,13 @@ SUBROUTINE read_cards_pw ( psfile, tau_format )
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USE kinds, ONLY : DP
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USE input_parameters, ONLY : atom_label, atom_pfile, atom_mass, taspc, &
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tapos, rd_pos, atomic_positions, if_pos, &
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sp_pos, k_points, xk, wk, nk1, nk2, nk3, &
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k1, k2, k3, nkstot, &
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f_inp, rd_for, tavel, sp_vel, rd_vel
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sp_pos, f_inp, rd_for, tavel, sp_vel, rd_vel
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USE dynamics_module, ONLY : tavel_ => tavel, vel
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USE cell_base, ONLY : at, ibrav
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USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, atm, extfor
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USE start_k, ONLY : init_start_k
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USE fixed_occ, ONLY : tfixed_occ, &
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f_inp_ => f_inp
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USE fixed_occ, ONLY : tfixed_occ, f_inp_ => f_inp
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USE ions_base, ONLY : if_pos_ => if_pos, amass, fixatom
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USE control_flags, ONLY : lfixatom, gamma_only, textfor
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USE control_flags, ONLY : lfixatom, textfor
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!
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IMPLICIT NONE
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!
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@ -1506,15 +1509,8 @@ SUBROUTINE read_cards_pw ( psfile, tau_format )
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!
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tau_format = trim( atomic_positions )
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!
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CALL init_start_k ( nk1, nk2, nk3, k1, k2, k3, k_points, nkstot, xk, wk )
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gamma_only = ( k_points == 'gamma' )
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!
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IF ( tfixed_occ ) THEN
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!
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IF ( nkstot > 1 .or. ( nk1 * nk2 * nk3 ) > 1 ) &
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CALL errore( 'read_cards_pw', &
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& 'only one k point with fixed occupations', 1 )
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!
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f_inp_ = f_inp
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!
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DEALLOCATE ( f_inp )
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@ -49,7 +49,7 @@ relax2 Al forces in metals
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bfgs_ndim=3
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scf Si fcc davidson and cg diagonalizations
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simple, TF, local-TF mixing, ndim=4,8
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Gamma, automatic, list of k-points
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Gamma, automatic, list of k-points (tpiba, crystal, tpiba_b)
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wf_collect and disk_io options
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stress with k-points and at Gamma
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non-scf calculation
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@ -0,0 +1,20 @@
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&control
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calculation = 'scf'
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tstress=.true.
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/
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&system
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ibrav=2, celldm(1) =10.20,
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nat=2, ntyp=1,
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ecutwfc=12.0
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/
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&electrons
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/
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ATOMIC_SPECIES
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Si 28.086 Si.pz-vbc.UPF
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ATOMIC_POSITIONS
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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K_POINTS {crystal}
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2
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0.00 0.25 0.00 1.0
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0.25 0.75 0.25 3.0
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@ -0,0 +1,237 @@
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Program PWSCF v.4.3.2 starts on 29Aug2011 at 18:40: 9
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote.php
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Parallel version (MPI), running on 1 processors
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Reading input from /Users/giannozz/trunk/espresso/tests/scf-kcrys.in
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 163 163 61 1459 1459 331
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 12.0000 Ry
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charge density cutoff = 48.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
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EXX-fraction = 0.00
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celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file:
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/Users/giannozz/trunk/espresso/pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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24 Sym. Ops. (no inversion) found
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(note: 24 additional sym.ops. were found but ignored
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their fractional transations are incommensurate with FFT grid)
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 2
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
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k( 2) = ( 0.2500000 0.7500000 0.7500000), wk = 1.5000000
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Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
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NL pseudopotentials 0.02 Mb ( 186, 8)
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Each V/rho on FFT grid 0.05 Mb ( 3375)
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Each G-vector array 0.01 Mb ( 1459)
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G-vector shells 0.00 Mb ( 43)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.05 Mb ( 186, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
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Arrays for rho mixing 0.41 Mb ( 3375, 8)
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Initial potential from superposition of free atoms
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starting charge 7.99901, renormalised to 8.00000
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Starting wfc are 8 atomic wfcs
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total cpu time spent up to now is 0.3 secs
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 7.93E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.3 secs
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total energy = -15.79104024 Ry
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Harris-Foulkes estimate = -15.81239598 Ry
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estimated scf accuracy < 0.06375734 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.97E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.3 secs
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total energy = -15.79409556 Ry
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Harris-Foulkes estimate = -15.79442258 Ry
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estimated scf accuracy < 0.00230263 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.88E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 0.4 secs
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total energy = -15.79447805 Ry
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Harris-Foulkes estimate = -15.79450076 Ry
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estimated scf accuracy < 0.00006345 Ry
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iteration # 4 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.93E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.4 secs
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total energy = -15.79449509 Ry
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Harris-Foulkes estimate = -15.79449681 Ry
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estimated scf accuracy < 0.00000455 Ry
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iteration # 5 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.69E-08, avg # of iterations = 2.5
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total cpu time spent up to now is 0.4 secs
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End of self-consistent calculation
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k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
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-4.8701 2.3792 5.5371 5.5371
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k = 0.2500 0.7500 0.7500 ( 186 PWs) bands (ev):
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-2.9165 -0.0653 2.6795 4.0355
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! total energy = -15.79449593 Ry
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Harris-Foulkes estimate = -15.79449595 Ry
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estimated scf accuracy < 0.00000005 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.83378704 Ry
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hartree contribution = 1.08428992 Ry
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xc contribution = -4.81281432 Ry
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ewald contribution = -16.89975858 Ry
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convergence has been achieved in 5 iterations
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entering subroutine stress ...
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total stress (Ry/bohr**3) (kbar) P= -30.30
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-0.00020598 0.00000000 0.00000000 -30.30 0.00 0.00
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0.00000000 -0.00020598 -0.00000000 0.00 -30.30 -0.00
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0.00000000 -0.00000000 -0.00020598 0.00 -0.00 -30.30
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Writing output data file pwscf.save
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init_run : 0.09s CPU 0.10s WALL ( 1 calls)
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electrons : 0.12s CPU 0.17s WALL ( 1 calls)
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stress : 0.02s CPU 0.02s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.08s CPU 0.11s WALL ( 6 calls)
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sum_band : 0.02s CPU 0.02s WALL ( 6 calls)
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v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls)
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mix_rho : 0.00s CPU 0.01s WALL ( 6 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
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cegterg : 0.07s CPU 0.10s WALL ( 12 calls)
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Called by *egterg:
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h_psi : 0.06s CPU 0.07s WALL ( 35 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
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cdiaghg : 0.01s CPU 0.01s WALL ( 31 calls)
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Called by h_psi:
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add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
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General routines
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calbec : 0.00s CPU 0.01s WALL ( 37 calls)
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fft : 0.01s CPU 0.01s WALL ( 28 calls)
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fftw : 0.06s CPU 0.07s WALL ( 332 calls)
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davcio : 0.00s CPU 0.01s WALL ( 40 calls)
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Parallel routines
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PWSCF : 0.35s CPU 0.51s WALL
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This run was terminated on: 18:40: 9 29Aug2011
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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