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Reduce maximum lattice motion.

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Add linopt 3, which does linopt 2 when going uphill
This commit is contained in:
Kurt Glaesmann 2011-04-07 20:21:13 +00:00
parent fb61c5e591
commit 2a4a475387
8 changed files with 661621 additions and 443955 deletions
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QA/tests/talc/talc.out
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QA/tests/talc/talc2.out
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QA/tests/talc/talc3.out
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QA/tests/talc/talc4.nw Normal file
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@ -0,0 +1,64 @@
echo
PERMANENT_DIR /scratch/talc4
SCRATCH_DIR /scratch/talc4
#Perdikatsis B, Burzlaff H
#Zeitschrift fur Kristallographie 156 (1981) 177-186
#Strukturverfeinerung am talk Mg3[(OH)2Si4O10]
#http://rruff.geo.arizona.edu/AMS/result.php?mineral=Talc
# Change units to make life hard
geometry units bohr nocenter noautosym noautoz print
system crystal
lat_a 5.290
lat_b 9.173
lat_c 9.460
alpha 90.46
beta 98.68
gamma 90.09
end
symmetry P-1
Si 0.24527 0.50259 0.29093
Si 0.24590 0.83587 0.29108
Mg 0.00000 0.00000 0.00000
Mg 0.50012 0.83332 0.99994
O 0.19910 0.83440 0.11760
O 0.69700 0.66740 0.11260
O 0.19800 0.50120 0.11760
O 0.01990 0.92870 0.34810
O 0.52020 0.91090 0.34940
O 0.24290 0.66990 0.34840
H 0.71900 0.66900 0.20300
end
#***** setup the nwpw gamma point code ****
nwpw
energy_cutoff: 21.0d0
wavefunction_cutoff: 21.0d0
ewald_ncut: 8
lcao #old default
end
set nwpw:lcao_iterations 20
set nwpw:minimizer 2
nwpw
tolerances 1.0d-9 1.0d-9
end
driver
clear
maxiter 200
end
set includestress .true. # tell driver to optimize unit cell
set includelattice .true.
set nwpw:mulliken .false.
set cgsd:mulliken .false.
set band:mulliken .false.
set nwpw:mulliken_kawai .false.
set driver:linopt 2
# These do the same things, but in different ways
set geometry:inactlist 1:21
set nwpw:zero_forces .true.
task pspw optimize

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QA/tests/talc/talc5.nw Normal file
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echo
PERMANENT_DIR /scratch/talc5
SCRATCH_DIR /scratch/talc5
#Perdikatsis B, Burzlaff H
#Zeitschrift fur Kristallographie 156 (1981) 177-186
#Strukturverfeinerung am talk Mg3[(OH)2Si4O10]
#http://rruff.geo.arizona.edu/AMS/result.php?mineral=Talc
# Change units to make life hard
geometry units bohr nocenter noautosym noautoz print
system crystal
lat_a 5.290
lat_b 9.173
lat_c 9.460
alpha 90.46
beta 98.68
gamma 90.09
end
symmetry P-1
Si 0.24527 0.50259 0.29093
Si 0.24590 0.83587 0.29108
Mg 0.00000 0.00000 0.00000
Mg 0.50012 0.83332 0.99994
O 0.19910 0.83440 0.11760
O 0.69700 0.66740 0.11260
O 0.19800 0.50120 0.11760
O 0.01990 0.92870 0.34810
O 0.52020 0.91090 0.34940
O 0.24290 0.66990 0.34840
H 0.71900 0.66900 0.20300
end
#***** setup the nwpw gamma point code ****
nwpw
energy_cutoff: 21.0d0
wavefunction_cutoff: 21.0d0
ewald_ncut: 8
lcao #old default
end
set nwpw:lcao_iterations 20
set nwpw:minimizer 2
nwpw
tolerances 1.0d-9 1.0d-9
end
driver
clear
maxiter 200
end
set includestress .true. # tell driver to optimize unit cell
set nwpw:mulliken .false.
set cgsd:mulliken .false.
set band:mulliken .false.
set nwpw:mulliken_kawai .false.
set driver:linopt 2
# These do the same things, but in different ways
set geometry:inactlist 1:21
set nwpw:zero_forces .true.
task pspw optimize

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src/driver/opt_drv.F
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@ -130,8 +130,16 @@ c
call driver_take_step(rtdb, geom) ! Updates geom using alpha*ds
else if (linopt .eq. 1) then
call driver_line_search1(rtdb, geom) ! Updates geom,alpha
else
else if (linopt .eq. 2) then
call driver_line_search2(rtdb, geom) ! Updates geom,alpha
else
if (istep.gt.1 .and. (
> (energy-energyp) .gt. eprec .or.
> (energyp-energyp2) .gt. eprec)) then
call driver_line_search2(rtdb, geom) ! More aggressive, if uphill
else
call driver_line_search1(rtdb, geom)
endif
endif
c
c We have now taken a step. Replace the approximate step taken
@ -1786,26 +1794,27 @@ c
if (j.gt.3) j=1
dsmax = max(dsmax, abs(ds(i))*scaler(j))
enddo
! Note that the linear optimizer can increase the step size by 4X
if (ostress) then
do i = top+1,nvar
j = ((i-top)+2)/(3) ! 1,1,1,2,2,2,3,3,3
dsmax = max(dsmax, abs(ds(i)/scaler(j))*12)!2.5% max, if trust=.3
dsmax = max(dsmax, abs(ds(i)/scaler(j))*24)!1.25% max, if trust=.3
dsmax = max(dsmax, abs(ds(i)))
enddo
do i = top+1,nvar,3
j = ((i-top)+2)/(3) ! 1,1,1,2,2,2,3,3,3
dum1 = abs(ds(i))+abs(ds(i+1))+abs(ds(i+2)) ! Total change in a vector
dsmax = max(dsmax, abs(dum1/scaler(j))*9)!3.5% max, if trust=.3
dsmax = max(dsmax, abs(dum1/scaler(j))*18)!1.75% max, if trust=.3
dsmax = max(dsmax, abs(dum1))
enddo
endif
if (ostress2) then
do i = top+1,top+3! Lengths
j=i-top
dsmax = max(dsmax, abs(ds(i)/scaler(j))*6)!5% max, if trust=.3
dsmax = max(dsmax, abs(ds(i)/scaler(j))*12)!2.5% max, if trust=.3
enddo
do i = top+4,nvar ! Angles
dsmax = max(dsmax, abs(ds(i))*3.43774d0)!5 degrees max if trust=.3
dsmax = max(dsmax, abs(ds(i))*6.87548d0)!2.5 degrees max if trust=.3
enddo
endif
else