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Fixed a problem with variable cell dynamics. Doc updated and cleaned. 

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1487 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2004-11-29 07:47:54 +00:00
parent 804ac1fdcf
commit e2a6fbcaa9
2 changed files with 38 additions and 14 deletions
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38
Doc/INPUT_PW
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@ -450,6 +450,13 @@ ion_temperature
tempw REAL ( default = 300.D0 ) tempw REAL ( default = 300.D0 )
starting temperature (Kelvin) in MD runs starting temperature (Kelvin) in MD runs
ttol REAL ( default = 1.D-3 )
tolerance for velocity rescaling. Velocities are
not rescaled if the ratio of the run-averaged and
target temperature differs from unit less than ttol.
This keyword is used only in the case of variable cell
calculations.
delta_t REAL ( default = 1.D0 ) delta_t REAL ( default = 1.D0 )
delta_T = 1 : nothing is done. delta_T = 1 : nothing is done.
delta_T /= 1 && delta_T > 0 : at each step the temperature is delta_T /= 1 && delta_T > 0 : at each step the temperature is
@ -457,16 +464,13 @@ delta_t REAL ( default = 1.D0 )
done rescaling all the velocities. done rescaling all the velocities.
delta_T < 0 : every 'nraise' steps the temperature delta_T < 0 : every 'nraise' steps the temperature
is reduced by -delta_T is reduced by -delta_T
This keyword is NOT used in the case of variable cell
calculations.
nraise INTEGER (default = 100 ) nraise INTEGER (default = 100 )
the temperature is reduced of -delta_T every 'nraise' steps. the temperature is reduced of -delta_T every 'nraise' steps.
This keyword is NOT used in the case of variable cell
upscale REAL ( default = 10.D0 ) calculations.
max reduction factor for conv_thr during structural optimization
conv_thr is automatically reduced when the relaxation
approaches convergence so that forces are still accurate,
but conv_thr will not be reduced to less that
conv_thr / upscale
potential_extrapolation potential_extrapolation
CHARACTER CHARACTER
@ -480,7 +484,19 @@ potential_extrapolation
extrapolate wave-functions with first-order formula extrapolate wave-functions with first-order formula
(default for calcualtion='md' and calcualtion='neb') (default for calcualtion='md' and calcualtion='neb')
'wfc2': as above, with second order formula 'wfc2': as above, with second order formula
!
! ... keywords used only in BFGS calculations
!
upscale REAL ( default = 10.D0 )
max reduction factor for conv_thr during structural optimization
conv_thr is automatically reduced when the relaxation
approaches convergence so that forces are still accurate,
but conv_thr will not be reduced to less that
conv_thr / upscale
lbfgs_ndim INTEGER ( default = 1 ) lbfgs_ndim INTEGER ( default = 1 )
number of old forces and displacements vectors used in the number of old forces and displacements vectors used in the
linear scaling BFGS algorithm. When lbfgs_ndim = 1 the complete linear scaling BFGS algorithm. When lbfgs_ndim = 1 the complete
@ -516,7 +532,11 @@ w_1, w_2
REAL ( w_1 = 1.D-5, w_2 = 0.2D0 ) REAL ( w_1 = 1.D-5, w_2 = 0.2D0 )
parameters used in line search based on the Wolfe conditions parameters used in line search based on the Wolfe conditions
(bfgs only) (bfgs only)
!
! ... keywords used only in NEB and SMD calculations
!
num_of_images INTEGER ( default = 0 ) num_of_images INTEGER ( default = 0 )
number of points used to discrtize the path number of points used to discrtize the path

14
PW/input.f90
View File

@ -47,7 +47,7 @@ SUBROUTINE iosys()
USE char, ONLY : title_ => title, & USE char, ONLY : title_ => title, &
crystal crystal
! !
USE cellmd, ONLY : cmass, omega_old, at_old, ntcheck, & USE cellmd, ONLY : cmass, ttol, omega_old, at_old, ntcheck, &
cell_factor_ => cell_factor , & cell_factor_ => cell_factor , &
press_ => press, & press_ => press, &
calc, lmovecell calc, lmovecell
@ -201,8 +201,8 @@ SUBROUTINE iosys()
! !
! IONS namelist ! IONS namelist
! !
USE input_parameters, ONLY : ion_dynamics, ion_positions, ion_temperature, & USE input_parameters, ONLY : ion_dynamics, ion_positions, ion_temperature, &
tempw, delta_t, nraise, upscale, & tolp, tempw, delta_t, nraise, upscale, &
potential_extrapolation, & potential_extrapolation, &
num_of_images, path_thr, CI_scheme, opt_scheme, & num_of_images, path_thr, CI_scheme, opt_scheme, &
reset_vel, use_multistep, first_last_opt, damp, & reset_vel, use_multistep, first_last_opt, damp, &
@ -253,14 +253,17 @@ SUBROUTINE iosys()
! !
DO iiarg = 1, ( nargs - 1 ) DO iiarg = 1, ( nargs - 1 )
! !
CALL getarg( iiarg, input_file ) CALL getarg( iiarg, input_file )
!
IF ( TRIM( input_file ) == '-input' .OR. & IF ( TRIM( input_file ) == '-input' .OR. &
TRIM( input_file ) == '-inp' .OR. & TRIM( input_file ) == '-inp' .OR. &
TRIM( input_file ) == '-in' ) THEN TRIM( input_file ) == '-in' ) THEN
! !
CALL getarg( ( iiarg + 1 ) , input_file ) CALL getarg( ( iiarg + 1 ) , input_file )
!
OPEN ( UNIT = unit, FILE = input_file, FORM = 'FORMATTED', & OPEN ( UNIT = unit, FILE = input_file, FORM = 'FORMATTED', &
STATUS = 'OLD', IOSTAT = ierr ) STATUS = 'OLD', IOSTAT = ierr )
!
CALL errore( 'iosys', 'input file ' // TRIM( input_file ) // & CALL errore( 'iosys', 'input file ' // TRIM( input_file ) // &
& ' not found' , ierr ) & ' not found' , ierr )
! !
@ -716,6 +719,7 @@ SUBROUTINE iosys()
CONTINUE CONTINUE
CASE ( 'rescaling' ) CASE ( 'rescaling' )
temperature = tempw temperature = tempw
ttol = tolp
CASE DEFAULT CASE DEFAULT
CALL errore( ' iosys ', ' unknown ion_temperature ' // & CALL errore( ' iosys ', ' unknown ion_temperature ' // &
& TRIM( ion_temperature ), 1 ) & TRIM( ion_temperature ), 1 )