Commit 946a1f8a authored by giannozz's avatar giannozz

Default ESM algorithm set to line minimization (mdiis still under development)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13755 c92efa57-630b-4861-b058-cf58834340f0
parent 7bfbacb7
......@@ -19,7 +19,7 @@ MODULE fcp_variables
REAL(DP) :: fcp_mu = 0.0_DP
REAL(DP) :: fcp_mass = 10000.0_DP
REAL(DP) :: fcp_temperature = 0.0_DP
CHARACTER(LEN=8) :: fcp_relax = 'mdiis'
CHARACTER(LEN=8) :: fcp_relax = 'lm'
REAL(DP) :: fcp_relax_step = 0.5_DP
REAL(DP) :: fcp_relax_crit = 0.001_DP
INTEGER :: fcp_mdiis_size = 4
......
......@@ -567,9 +567,9 @@ MODULE input_parameters
REAL(DP) :: fcp_tempw = 300.0_DP
! target temperature for the FCP dynamics
CHARACTER(LEN=8) :: fcp_relax = 'mdiis'
! 'lm': Line-Minimisation
! 'mdiis': MDIIS algorism
CHARACTER(LEN=8) :: fcp_relax = 'lm'
! 'lm': line minimisation
! 'mdiis': MDIIS algorithm
CHARACTER(len=8) :: fcp_relax_allowed(2)
DATA fcp_relax_allowed / 'lm', 'mdiis' /
......
......@@ -296,7 +296,7 @@ MODULE read_namelists_module
fcp_mu = 0.0_DP
fcp_mass = 10000.0_DP
fcp_tempw = 0.0_DP
fcp_relax = 'mdiis'
fcp_relax = 'lm'
fcp_relax_step = 0.5_DP
fcp_relax_crit = 0.001_DP
fcp_mdiis_size = 4
......
......@@ -117,9 +117,9 @@ MODULE path_input_parameters_module
!
LOGICAL :: lfcpopt = .FALSE.
REAL(DP) :: fcp_mu = 0.0_DP
CHARACTER(8) :: fcp_relax = 'mdiis'
! 'lm': Line-Minimisation
! 'mdiis': MDIIS algorism
CHARACTER(8) :: fcp_relax = 'lm'
! 'lm': line minimisation
! 'mdiis': MDIIS algorithm
CHARACTER(len=8) :: fcp_relax_allowed(2)
DATA fcp_relax_allowed / 'lm', 'mdiis' /
REAL(DP) :: fcp_relax_step = 0.1_DP
......
......@@ -819,7 +819,7 @@ cat > graphene_bc3_vc-relax_p002.in << EOF
&control
calculation = 'vc-relax',
restart_mode='from_scratch',
prefix='graphene_bc1_vc-relax_p002',
prefix='graphene_bc3_vc-relax_p002',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
tprnfor = .true.,
......
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