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1) Non scf calculations use atomic positions from the data filem no longer 

those provided in input. I think that this is the correct behaviour and that
the previous one was a source of trouble and of useless additional work.
I cannot see any reason why one should perform a non scf calculation with
one set of atomic positions and the scf potential relative to a different one.
2) After a reshuffling of input.f90 (which has become a mess beyond control),
the check on starting_magnetization works again. input.f90 should be
rewritten like the corresponding routine of CP. 3) Dependencies updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5370 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2009-02-04 09:41:18 +00:00
parent f1d1646946
commit 27c6cdf10e
4 changed files with 390 additions and 395 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
Gamma/make.depend
View File

@ -43,10 +43,6 @@ d2ion.o : ../Modules/io_global.o
d2ion.o : ../Modules/kind.o
d2ion.o : ../Modules/mp.o
d2ion.o : ../Modules/mp_global.o
dgcxc.o : ../Modules/functionals.o
dgcxc.o : ../Modules/kind.o
dgcxc_spin.o : ../Modules/functionals.o
dgcxc_spin.o : ../Modules/kind.o
dgradcorr.o : ../Modules/constants.o
dgradcorr.o : ../Modules/kind.o
dielec.o : ../Modules/ions_base.o

18
PH/make.depend
View File

@ -50,6 +50,7 @@ adddvscf.o : ../Modules/uspp.o
adddvscf.o : ../PW/noncol.o
adddvscf.o : ../PW/pwcom.o
adddvscf.o : phcom.o
addnlcc.o : ../Modules/cell_base.o
addnlcc.o : ../Modules/functionals.o
addnlcc.o : ../Modules/ions_base.o
addnlcc.o : ../Modules/kind.o
@ -58,6 +59,7 @@ addnlcc.o : ../Modules/mp_global.o
addnlcc.o : ../PW/pwcom.o
addnlcc.o : ../PW/scf_mod.o
addnlcc.o : phcom.o
addnlcc_zstar_eu_us.o : ../Modules/cell_base.o
addnlcc_zstar_eu_us.o : ../Modules/functionals.o
addnlcc_zstar_eu_us.o : ../Modules/kind.o
addnlcc_zstar_eu_us.o : ../Modules/mp_global.o
@ -100,12 +102,12 @@ addusdynmat.o : ../PW/noncol.o
addusdynmat.o : ../PW/pwcom.o
addusdynmat.o : phcom.o
addusldos.o : ../Modules/ions_base.o
addusldos.o : ../Modules/kind.o
addusldos.o : ../Modules/uspp.o
addusldos.o : ../Modules/wavefunctions.o
addusldos.o : ../PW/pwcom.o
allocate_part.o : ../Modules/ions_base.o
allocate_part.o : ../Modules/kind.o
allocate_part.o : ../PW/pwcom.o
allocate_part.o : phcom.o
allocate_phq.o : ../Modules/ions_base.o
allocate_phq.o : ../Modules/kind.o
@ -128,7 +130,6 @@ bcast_ph_input.o : ../Modules/io_global.o
bcast_ph_input.o : ../Modules/ions_base.o
bcast_ph_input.o : ../Modules/mp.o
bcast_ph_input.o : ../Modules/printout_base.o
bcast_ph_input.o : ../PW/pwcom.o
bcast_ph_input.o : phcom.o
bcast_ph_input.o : ramanm.o
bcast_ph_input1.o : ../Modules/io_global.o
@ -142,6 +143,7 @@ cch_psi_all.o : ../Modules/uspp.o
cch_psi_all.o : ../PW/becmod.o
cch_psi_all.o : ../PW/pwcom.o
cch_psi_all.o : phcom.o
cft_wave.o : ../Modules/kind.o
cft_wave.o : ../PW/noncol.o
cft_wave.o : ../PW/pwcom.o
cft_wave.o : phcom.o
@ -175,6 +177,7 @@ compute_alphasum.o : ../Modules/uspp.o
compute_alphasum.o : ../PW/noncol.o
compute_alphasum.o : ../PW/pwcom.o
compute_alphasum.o : phcom.o
compute_becalp.o : ../Modules/cell_base.o
compute_becalp.o : ../Modules/io_files.o
compute_becalp.o : ../Modules/kind.o
compute_becalp.o : ../Modules/uspp.o
@ -236,7 +239,6 @@ davcio_drho.o : ../Modules/io_global.o
davcio_drho.o : ../Modules/kind.o
davcio_drho.o : ../Modules/mp.o
davcio_drho.o : ../Modules/mp_global.o
davcio_drho.o : ../Modules/parallel_include.o
davcio_drho.o : ../PW/pwcom.o
deallocate_part.o : phcom.o
deallocate_phq.o : ../Modules/wavefunctions.o
@ -373,7 +375,6 @@ dvpsi_e2.o : ../Modules/kind.o
dvpsi_e2.o : ../Modules/mp.o
dvpsi_e2.o : ../Modules/mp_global.o
dvpsi_e2.o : ../Modules/wavefunctions.o
dvpsi_e2.o : ../PW/becmod.o
dvpsi_e2.o : ../PW/pwcom.o
dvpsi_e2.o : ../PW/scf_mod.o
dvpsi_e2.o : phcom.o
@ -675,6 +676,7 @@ phq_summary.o : ../Modules/control_flags.o
phq_summary.o : ../Modules/functionals.o
phq_summary.o : ../Modules/io_global.o
phq_summary.o : ../Modules/ions_base.o
phq_summary.o : ../Modules/kind.o
phq_summary.o : ../Modules/printout_base.o
phq_summary.o : ../PW/noncol.o
phq_summary.o : ../PW/pwcom.o
@ -719,7 +721,6 @@ psym_dmage.o : ../Modules/fft_base.o
psym_dmage.o : ../Modules/kind.o
psym_dmage.o : ../Modules/mp_global.o
psym_dmage.o : ../PW/pwcom.o
psym_dmage.o : phcom.o
psymdvscf.o : ../Modules/fft_base.o
psymdvscf.o : ../Modules/kind.o
psymdvscf.o : ../Modules/mp_global.o
@ -729,12 +730,10 @@ psyme.o : ../Modules/fft_base.o
psyme.o : ../Modules/kind.o
psyme.o : ../Modules/mp_global.o
psyme.o : ../PW/pwcom.o
psyme.o : phcom.o
psyme2.o : ../Modules/fft_base.o
psyme2.o : ../Modules/kind.o
psyme2.o : ../Modules/mp_global.o
psyme2.o : ../PW/pwcom.o
psyme2.o : phcom.o
punch_plot_e.o : ../Modules/cell_base.o
punch_plot_e.o : ../Modules/fft_base.o
punch_plot_e.o : ../Modules/io_global.o
@ -888,7 +887,6 @@ solve_e_fpol.o : phcom.o
solve_e_nscf.o : ../Modules/cell_base.o
solve_e_nscf.o : ../Modules/kind.o
solve_e_nscf.o : ../Modules/wavefunctions.o
solve_e_nscf.o : ../PW/becmod.o
solve_e_nscf.o : ../PW/pwcom.o
solve_e_nscf.o : phcom.o
solve_linter.o : ../Modules/cell_base.o
@ -913,7 +911,6 @@ star_q.o : ../Modules/io_global.o
star_q.o : ../Modules/kind.o
stop_ph.o : ../Modules/kind.o
stop_ph.o : ../Modules/mp.o
stop_ph.o : ../Modules/parallel_include.o
sym_and_write_zue.o : ../Modules/cell_base.o
sym_and_write_zue.o : ../Modules/io_global.o
sym_and_write_zue.o : ../Modules/ions_base.o
@ -946,11 +943,9 @@ symdynph_gq.o : ../Modules/kind.o
syme.o : ../Modules/kind.o
syme.o : ../PW/pwcom.o
syme.o : ../PW/symme.o
syme.o : phcom.o
syme2.o : ../Modules/kind.o
syme2.o : ../PW/pwcom.o
syme2.o : ../PW/symme.o
syme2.o : phcom.o
syme2.o : ramanm.o
symm.o : ../Modules/constants.o
symm.o : ../Modules/kind.o
@ -1053,7 +1048,6 @@ addusddens.o : ../include/f_defs.h
addusddense.o : ../include/f_defs.h
addusdynmat.o : ../include/f_defs.h
addusldos.o : ../include/f_defs.h
allocate_part.o : ../include/f_defs.h
allocate_phq.o : ../include/f_defs.h
bcast_ph_input.o : ../include/f_defs.h
bcast_ph_input1.o : ../include/f_defs.h

761
PW/input.f90
View File

@ -300,364 +300,6 @@ SUBROUTINE iosys()
!
CALL read_namelists( 'PW' )
!
! ... translate from input to internals of PWscf, various checks
!
if (input_dft /='none') call enforce_input_dft (input_dft)
!
IF ( tefield .AND. ( .NOT. nosym ) ) THEN
nosym = .TRUE.
WRITE( stdout, &
'(5x,"Presently no symmetry can be used with electric field",/)' )
END IF
IF ( tefield .AND. tstress ) THEN
tstress = .FALSE.
WRITE( stdout, &
'(5x,"Presently stress not available with electric field",/)' )
END IF
IF ( tefield .AND. ( nspin > 2 ) ) THEN
CALL errore( 'iosys', 'LSDA not available with electric field' , 1 )
END IF
!
twfcollect = wf_collect
!
! ... Set Values for electron and bands
!
tfixed_occ = .FALSE.
ltetra = .FALSE.
!
IF (noncolin) THEN
DO nt = 1, ntyp
!
angle1(nt) = pi * angle1(nt) / 180.D0
angle2(nt) = pi * angle2(nt) / 180.D0
!
END DO
ELSE
angle1=0.d0
angle2=0.d0
ENDIF
SELECT CASE( TRIM( occupations ) )
CASE( 'fixed' )
!
ngauss = 0
!
IF ( degauss /= 0.D0 ) THEN
CALL errore( ' iosys ', &
& ' fixed occupations, gauss. broadening ignored', -1 )
degauss = 0.D0
END IF
!
CASE( 'smearing' )
!
IF ( degauss == 0.D0 ) &
CALL errore( ' iosys ', &
& ' smearing requires gaussian broadening', 1 )
!
SELECT CASE ( TRIM( smearing ) )
CASE ( 'gaussian', 'gauss' )
ngauss = 0
CASE ( 'methfessel-paxton', 'm-p', 'mp' )
ngauss = 1
CASE ( 'marzari-vanderbilt', 'cold', 'm-v', 'mv' )
ngauss = -1
CASE ( 'fermi-dirac', 'f-d', 'fd' )
ngauss = -99
END SELECT
!
CASE( 'tetrahedra' )
!
ngauss = 0
ltetra = .TRUE.
!
CASE( 'from_input' )
!
ngauss = 0
tfixed_occ = .TRUE.
!
CASE DEFAULT
!
CALL errore( 'iosys','occupations ' // TRIM( occupations ) // &
& 'not implemented', 1 )
!
END SELECT
!
IF( nbnd < 1 ) &
CALL errore( 'iosys', 'nbnd less than 1', nbnd )
!
IF( nelec < 0 ) &
CALL errore( 'iosys', 'nelec less than 0', 1 )
!
IF ( nelup < 0 ) &
CALL errore( 'iosys', 'nelup less than 0', 1 )
!
IF ( neldw < 0 ) &
CALL errore( 'iosys', 'neldw less than 0', 1 )
!
SELECT CASE( nspin )
CASE( 1 )
!
lsda = .FALSE.
IF ( noncolin ) nspin = 4
!
CASE( 2 )
!
lsda = .TRUE.
IF ( noncolin ) &
CALL errore( 'iosys', &
'noncolin .and. nspin==2 are conflicting flags', 1 )
!
CASE( 4 )
!
lsda = .FALSE.
noncolin = .TRUE.
!
CASE DEFAULT
!
CALL errore( 'iosys', 'wrong input value for nspin', 1 )
!
END SELECT
!
IF ( nelup == 0.D0 .AND. neldw == 0.D0 .AND. &
tot_magnetization < 0 .AND. multiplicity == 0) THEN
!
two_fermi_energies = .FALSE.
!
ELSE
!
two_fermi_energies = .TRUE.
!
IF ( .NOT. lsda ) &
CALL errore( 'iosys', 'fixed nelup/neldw requires nspin=2', 1 )
!
IF ( tot_magnetization < 0 .AND. multiplicity == 0 .AND. &
ABS( nelup + neldw - nelec ) > 1.D-10 ) &
CALL errore( 'iosys', 'nelup + neldw must be equal to nelec', 1 )
!
END IF
!
! ... starting_magnetization(ia) = sm_not_set means "not set" -- set it to 0
! ... stop if starting_magnetization is not set for all atomic types
!
IF ( lscf .AND. nspin == 2 .AND. &
nelup == 0.d0 .AND. neldw == 0.d0 .AND. &
multiplicity == 0 .AND. tot_magnetization == -1 .AND. &
ALL(starting_magnetization == sm_not_set) ) THEN
CALL errore('iosys','some starting_magnetization MUST be set', 1 )
END IF
!
DO ia = 1, ntyp
!
IF ( starting_magnetization(ia) == sm_not_set ) &
starting_magnetization(ia) = 0.D0
!
END DO
!
SELECT CASE( TRIM( constrained_magnetization ) )
CASE( 'none' )
!
i_cons = 0
!
CASE( 'total' )
!
IF ( nspin == 4 ) THEN
!
i_cons = 3
!
mcons(1,1) = fixed_magnetization(1)
mcons(2,1) = fixed_magnetization(2)
mcons(3,1) = fixed_magnetization(3)
!
ELSE IF ( nspin == 2 ) THEN
!
i_cons = 5
!
two_fermi_energies = .TRUE.
!
mcons(3,1) = fixed_magnetization(3)
!
IF ( fixed_magnetization(1) /= 0.D0 .OR. &
fixed_magnetization(2) /= 0.D0 ) &
CALL errore( 'iosys', 'only fixed_magnetization(3)' // &
& ' can be specified with nspin=2 ', 1 )
!
ELSE
!
CALL errore( 'iosys','constrained total magnetization ' // &
& 'requires nspin=2 or 4 ', 1 )
!
END IF
!
CASE( 'atomic' )
!
IF ( nspin == 1 ) &
CALL errore( 'iosys','constrained atomic magnetizations ' // &
& 'require nspin=2 or 4 ', 1 )
!
i_cons = 1
!
if (nspin == 4) then
! non-collinear case
DO nt = 1, ntyp
!
theta = angle1(nt)
phi = angle2(nt)
!
mcons(1,nt) = starting_magnetization(nt) * SIN( theta ) * COS( phi )
mcons(2,nt) = starting_magnetization(nt) * SIN( theta ) * SIN( phi )
mcons(3,nt) = starting_magnetization(nt) * COS( theta )
!
END DO
else
! collinear case
DO nt = 1, ntyp
!
mcons(1,nt) = starting_magnetization(nt)
!
END DO
end if
!
CASE( 'total direction' )
i_cons = 6
mcons(3,1) = fixed_magnetization(3)
!
CASE( 'atomic direction' )
!
IF ( nspin == 1 ) &
CALL errore( 'iosys','constrained atomic magnetization ' // &
& 'directions require nspin=2 or 4 ', 1 )
!
i_cons = 2
!
DO nt = 1, ntyp
!
theta = angle1(nt)
!
mcons(3,nt) = cos(theta)
!
END DO
!
CASE DEFAULT
!
CALL errore( 'iosys','constrained magnetization ' // &
& TRIM( constrained_magnetization ) // 'not implemented', 1 )
!
END SELECT
!
IF ( B_field(1) /= 0.D0 .OR. &
B_field(2) /= 0.D0 .OR. &
B_field(3) /= 0.D0 ) THEN
!
IF ( nspin == 1 ) &
CALL errore( 'iosys', &
& 'non-zero external B_field requires nspin=2 or 4', 1 )
!
IF ( TRIM( constrained_magnetization ) /= 'none' ) &
CALL errore( 'iosys', 'constrained_magnetization and ' // &
& 'non-zero external B_field are conflicting flags', 1 )
!
IF ( nspin == 2 .AND. &
( B_field(1) /= 0.D0 .OR. B_field(2) /= 0.D0 ) ) &
CALL errore( 'iosys', &
& 'only B_field(3) can be specified with nspin=2', 1 )
!
END IF
!
IF ( ecutrho <= 0.D0 ) THEN
!
dual = 4.D0
!
ELSE
!
dual = ecutrho / ecutwfc
!
IF ( dual <= 1.D0 ) &
CALL errore( 'iosys', 'invalid dual?', 1 )
!
END IF
!
SELECT CASE( TRIM( restart_mode ) )
CASE( 'from_scratch' )
!
restart = .FALSE.
startingconfig = 'input'
!
CASE( 'restart' )
!
IF ( calculation == 'neb' .OR. calculation == 'smd' ) THEN
!
! ... "path" specific
!
restart = .FALSE.
!
ELSE
!
restart = .TRUE.
!
IF ( TRIM( ion_positions ) == 'from_input' ) THEN
!
startingconfig = 'input'
!
ELSE
!
startingconfig = 'file'
!
END IF
!
END IF
!
CASE DEFAULT
!
CALL errore( 'iosys', &
& 'unknown restart_mode ' // TRIM( restart_mode ), 1 )
!
END SELECT
!
SELECT CASE( TRIM( disk_io ) )
CASE( 'high' )
!
io_level = 2
!
CASE ( 'low' )
!
io_level = 0
restart = .FALSE.
!
CASE ( 'none' )
!
io_level = -1
restart = .FALSE.
IF ( twfcollect ) THEN
CALL infomsg('iosys', 'minimal I/O required, wf_collect reset to FALSE')
twfcollect= .FALSE.
END IF
!
CASE DEFAULT
!
io_level = 1
!
IF ( lscf ) restart = .FALSE.
!
END SELECT
!
Hubbard_U(:) = Hubbard_U(:) / rytoev
Hubbard_alpha(:)= Hubbard_alpha(:) / rytoev
!
ethr = diago_thr_init
!
SELECT CASE( TRIM( phase_space ) )
CASE( 'full' )
!
lcoarsegrained = .FALSE.
!
CASE ( 'coarse-grained' )
!
lcoarsegrained = .TRUE.
!
END SELECT
!
! ... various initializations of control variables
!
lscf = .FALSE.
@ -861,6 +503,389 @@ SUBROUTINE iosys()
!
END SELECT
!
! ... translate from input to internals of PWscf, various checks
!
if (input_dft /='none') call enforce_input_dft (input_dft)
!
IF ( tefield .AND. ( .NOT. nosym ) ) THEN
nosym = .TRUE.
WRITE( stdout, &
'(5x,"Presently no symmetry can be used with electric field",/)' )
END IF
IF ( tefield .AND. tstress ) THEN
tstress = .FALSE.
WRITE( stdout, &
'(5x,"Presently stress not available with electric field",/)' )
END IF
IF ( tefield .AND. ( nspin > 2 ) ) THEN
CALL errore( 'iosys', 'LSDA not available with electric field' , 1 )
END IF
!
twfcollect = wf_collect
!
! ... Set Values for electron and bands
!
tfixed_occ = .FALSE.
ltetra = .FALSE.
!
SELECT CASE( TRIM( occupations ) )
CASE( 'fixed' )
!
ngauss = 0
!
IF ( degauss /= 0.D0 ) THEN
CALL errore( ' iosys ', &
& ' fixed occupations, gauss. broadening ignored', -1 )
degauss = 0.D0
END IF
!
CASE( 'smearing' )
!
IF ( degauss == 0.D0 ) &
CALL errore( ' iosys ', &
& ' smearing requires gaussian broadening', 1 )
!
SELECT CASE ( TRIM( smearing ) )
CASE ( 'gaussian', 'gauss' )
ngauss = 0
CASE ( 'methfessel-paxton', 'm-p', 'mp' )
ngauss = 1
CASE ( 'marzari-vanderbilt', 'cold', 'm-v', 'mv' )
ngauss = -1
CASE ( 'fermi-dirac', 'f-d', 'fd' )
ngauss = -99
END SELECT
!
CASE( 'tetrahedra' )
!
ngauss = 0
ltetra = .TRUE.
!
CASE( 'from_input' )
!
ngauss = 0
tfixed_occ = .TRUE.
!
CASE DEFAULT
!
CALL errore( 'iosys','occupations ' // TRIM( occupations ) // &
& 'not implemented', 1 )
!
END SELECT
!
IF( nbnd < 1 ) &
CALL errore( 'iosys', 'nbnd less than 1', nbnd )
!
IF( nelec < 0 ) &
CALL errore( 'iosys', 'nelec less than 0', 1 )
!
IF ( nelup < 0 ) &
CALL errore( 'iosys', 'nelup less than 0', 1 )
!
IF ( neldw < 0 ) &
CALL errore( 'iosys', 'neldw less than 0', 1 )
!
SELECT CASE( nspin )
CASE( 1 )
!
lsda = .FALSE.
IF ( noncolin ) nspin = 4
!
CASE( 2 )
!
lsda = .TRUE.
IF ( noncolin ) &
CALL errore( 'iosys', &
'noncolin .and. nspin==2 are conflicting flags', 1 )
!
CASE( 4 )
!
lsda = .FALSE.
noncolin = .TRUE.
!
CASE DEFAULT
!
CALL errore( 'iosys', 'wrong input value for nspin', 1 )
!
END SELECT
!
IF ( nelup == 0.D0 .AND. neldw == 0.D0 .AND. &
tot_magnetization < 0 .AND. multiplicity == 0) THEN
!
two_fermi_energies = .FALSE.
!
ELSE
!
two_fermi_energies = .TRUE.
!
IF ( .NOT. lsda ) &
CALL errore( 'iosys', 'fixed nelup/neldw requires nspin=2', 1 )
!
IF ( tot_magnetization < 0 .AND. multiplicity == 0 .AND. &
ABS( nelup + neldw - nelec ) > 1.D-10 ) &
CALL errore( 'iosys', 'nelup + neldw must be equal to nelec', 1 )
!
END IF
!
! ... starting_magnetization(ia) = sm_not_set means "not set"
! ... stop if starting_magnetization is not set for at least
! ... one atomic type and occupations are not set in any other way
!
IF ( lscf .AND. nspin == 2 .AND. .NOT. tfixed_occ .AND. &
nelup == 0.d0 .AND. neldw == 0.d0 .AND. &
multiplicity == 0 .AND. tot_magnetization == -1 .AND. &
ALL(starting_magnetization == sm_not_set) ) THEN
CALL errore('iosys','some starting_magnetization MUST be set', 1 )
END IF
!
DO ia = 1, ntyp
!
IF ( starting_magnetization(ia) == sm_not_set ) &
starting_magnetization(ia) = 0.D0
!
END DO
!
IF (noncolin) THEN
DO nt = 1, ntyp
!
angle1(nt) = pi * angle1(nt) / 180.D0
angle2(nt) = pi * angle2(nt) / 180.D0
!
END DO
ELSE
angle1=0.d0
angle2=0.d0
ENDIF
!
SELECT CASE( TRIM( constrained_magnetization ) )
CASE( 'none' )
!
i_cons = 0
!
CASE( 'total' )
!
IF ( nspin == 4 ) THEN
!
i_cons = 3
!
mcons(1,1) = fixed_magnetization(1)
mcons(2,1) = fixed_magnetization(2)
mcons(3,1) = fixed_magnetization(3)
!
ELSE IF ( nspin == 2 ) THEN
!
i_cons = 5
!
two_fermi_energies = .TRUE.
!
mcons(3,1) = fixed_magnetization(3)
!
IF ( fixed_magnetization(1) /= 0.D0 .OR. &
fixed_magnetization(2) /= 0.D0 ) &
CALL errore( 'iosys', 'only fixed_magnetization(3)' // &
& ' can be specified with nspin=2 ', 1 )
!
ELSE
!
CALL errore( 'iosys','constrained total magnetization ' // &
& 'requires nspin=2 or 4 ', 1 )
!
END IF
!
CASE( 'atomic' )
!
IF ( nspin == 1 ) &
CALL errore( 'iosys','constrained atomic magnetizations ' // &
& 'require nspin=2 or 4 ', 1 )
!
i_cons = 1
!
if (nspin == 4) then
! non-collinear case
DO nt = 1, ntyp
!
theta = angle1(nt)
phi = angle2(nt)
!
mcons(1,nt) = starting_magnetization(nt) * SIN( theta ) * COS( phi )
mcons(2,nt) = starting_magnetization(nt) * SIN( theta ) * SIN( phi )
mcons(3,nt) = starting_magnetization(nt) * COS( theta )
!
END DO
else
! collinear case
DO nt = 1, ntyp
!
mcons(1,nt) = starting_magnetization(nt)
!
END DO
end if
!
CASE( 'total direction' )
i_cons = 6
mcons(3,1) = fixed_magnetization(3)
!
CASE( 'atomic direction' )
!
IF ( nspin == 1 ) &
CALL errore( 'iosys','constrained atomic magnetization ' // &
& 'directions require nspin=2 or 4 ', 1 )
!
i_cons = 2
!
DO nt = 1, ntyp
!
theta = angle1(nt)
!
mcons(3,nt) = cos(theta)
!
END DO
!
CASE DEFAULT
!
CALL errore( 'iosys','constrained magnetization ' // &
& TRIM( constrained_magnetization ) // 'not implemented', 1 )
!
END SELECT
!
IF ( B_field(1) /= 0.D0 .OR. &
B_field(2) /= 0.D0 .OR. &
B_field(3) /= 0.D0 ) THEN
!
IF ( nspin == 1 ) &
CALL errore( 'iosys', &
& 'non-zero external B_field requires nspin=2 or 4', 1 )
!
IF ( TRIM( constrained_magnetization ) /= 'none' ) &
CALL errore( 'iosys', 'constrained_magnetization and ' // &
& 'non-zero external B_field are conflicting flags', 1 )
!
IF ( nspin == 2 .AND. &
( B_field(1) /= 0.D0 .OR. B_field(2) /= 0.D0 ) ) &
CALL errore( 'iosys', &
& 'only B_field(3) can be specified with nspin=2', 1 )
!
END IF
!
IF ( occupations == 'fixed' .AND. nspin == 2 .AND. lscf ) THEN
!
IF ( two_fermi_energies ) THEN
!
IF ( ABS( NINT( nelup ) - nelup ) > 1.D-10 ) &
CALL errore( 'iosys', &
& 'fixed occupations requires integer nelup', 1 )
IF ( ABS( NINT( neldw ) - neldw ) > 1.D-10 ) &
CALL errore( 'iosys', &
& 'fixed occupations requires integer neldw', 1 )
!
ELSE
!
CALL errore( 'iosys', &
& 'fixed occupations and lsda need nelup and neldw', 1 )
!
END IF
!
END IF
!
IF ( ecutrho <= 0.D0 ) THEN
!
dual = 4.D0
!
ELSE
!
dual = ecutrho / ecutwfc
!
IF ( dual <= 1.D0 ) &
CALL errore( 'iosys', 'invalid dual?', 1 )
!
END IF
!
SELECT CASE( TRIM( restart_mode ) )
CASE( 'from_scratch' )
!
restart = .FALSE.
IF ( lscf ) THEN
startingconfig = 'input'
ELSE
startingconfig = 'file'
END IF
!
CASE( 'restart' )
!
IF ( lneb .OR. lsmd ) THEN
!
! ... "path" specific
!
restart = .FALSE.
!
ELSE
!
restart = .TRUE.
!
IF ( TRIM( ion_positions ) == 'from_input' ) THEN
!
startingconfig = 'input'
!
ELSE
!
startingconfig = 'file'
!
END IF
!
END IF
!
CASE DEFAULT
!
CALL errore( 'iosys', &
& 'unknown restart_mode ' // TRIM( restart_mode ), 1 )
!
END SELECT
!
SELECT CASE( TRIM( disk_io ) )
CASE( 'high' )
!
io_level = 2
!
CASE ( 'low' )
!
io_level = 0
restart = .FALSE.
!
CASE ( 'none' )
!
io_level = -1
restart = .FALSE.
IF ( twfcollect ) THEN
CALL infomsg('iosys', 'minimal I/O required, wf_collect reset to FALSE')
twfcollect= .FALSE.
END IF
!
CASE DEFAULT
!
io_level = 1
!
IF ( lscf ) restart = .FALSE.
!
END SELECT
!
Hubbard_U(:) = Hubbard_U(:) / rytoev
Hubbard_alpha(:)= Hubbard_alpha(:) / rytoev
!
ethr = diago_thr_init
!
SELECT CASE( TRIM( phase_space ) )
CASE( 'full' )
!
lcoarsegrained = .FALSE.
!
CASE ( 'coarse-grained' )
!
lcoarsegrained = .TRUE.
!
END SELECT
!
!
IF ( startingpot /= 'atomic' .AND. startingpot /= 'file' ) THEN
!
CALL infomsg( 'iosys', 'wrong startingpot: use default (1)' )
@ -974,26 +999,6 @@ SUBROUTINE iosys()
!
END SELECT
!
IF ( occupations == 'fixed' .AND. nspin == 2 .AND. lscf ) THEN
!
IF ( two_fermi_energies ) THEN
!
IF ( ABS( NINT( nelup ) - nelup ) > 1.D-10 ) &
CALL errore( 'iosys', &
& 'fixed occupations requires integer nelup', 1 )
IF ( ABS( NINT( neldw ) - neldw ) > 1.D-10 ) &
CALL errore( 'iosys', &
& 'fixed occupations requires integer neldw', 1 )
!
ELSE
!
CALL errore( 'iosys', &
& 'fixed occupations and lsda need nelup and neldw', 1 )
!
END IF
!
END IF
!
IF ( lcoarsegrained ) THEN
!
lmd = .TRUE.

2
PW/symmetrize_at.f90
View File

@ -143,7 +143,7 @@ subroutine symmetrize_at(nsym, s, nat, tau, ityp, at, bg, &
!
call cryst_to_cart(nat, tau, at, 1)
write (stdout,*) " SYMMETRIZED ATOMIC COORDINATES) "
write (stdout,*) " SYMMETRIZED ATOMIC COORDINATES "
call output_tau(lmovecell)
!