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more debugging

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This commit is contained in:
Steve Plimpton
2023-02-03 08:00:58 -07:00
parent 751e33c70e
commit fd1823a890
3 changed files with 6 additions and 36 deletions
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7
examples/QUANTUM/LATTE/in.aimd
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@ -15,12 +15,13 @@ timestep 0.00025
fix 1 all nve
fix 2 all mdi/qm virial yes elements 92 8
#fix 2 all mdi/qm virial yes elements 92 8
fix 2 all mdi/qm virial yes elements U O
thermo_style custom step temp pe etotal press
thermo 1
dump 1 all custom 1 dump.aimd.mpi &
id type x y z vx vy vz fx fy fz
#dump 1 all custom 1 dump.aimd.mpi &
# id type x y z vx vy vz fx fy fz
run 20

3
examples/QUANTUM/LATTE/in.aimd.plugin
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@ -15,7 +15,8 @@ timestep 0.00025
fix 1 all nve
fix 2 all mdi/qm virial yes elements 92 8
#fix 2 all mdi/qm virial yes elements 92 8
fix 2 all mdi/qm virial yes elements U O
thermo_style custom step temp pe etotal press
thermo 1

32
examples/QUANTUM/LATTE/latte.in
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@ -1,32 +0,0 @@
LATTE INPUT FILE
================
#This input file resumes the content of MDcontroller and TBparam/control.in
#The parser will only read it is present inside the running folder.
#In case this file is not present Latte will read the two files as original.
#The order of the keywords is not important in this file.
#To get a full description of these keywords please see:
## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf
#General controls
CONTROL{
XCONTROL= 1
BASISTYPE= NONORTHO
PARAMPATH= "./TBparam_water"
KBT= 0.0
ENTROPYKIND= 1
PPOTON= 1
SPINON= 0 SPINTOL= 1.0e-4
ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-8
MAXSCF= 450
BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL
FULLQCONV= 1 QITER= 3
QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
MSPARSE= 1500
SKIN= 1.0
CHARGE= 0
XBO= 1
XBODISON= 1
XBODISORDER= 5
KON= 0
}