diff --git a/examples/QUANTUM/LATTE/in.aimd b/examples/QUANTUM/LATTE/in.aimd index 8039f692b7..2897b9bbb7 100644 --- a/examples/QUANTUM/LATTE/in.aimd +++ b/examples/QUANTUM/LATTE/in.aimd @@ -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 diff --git a/examples/QUANTUM/LATTE/in.aimd.plugin b/examples/QUANTUM/LATTE/in.aimd.plugin index a485cb671a..85268345bd 100644 --- a/examples/QUANTUM/LATTE/in.aimd.plugin +++ b/examples/QUANTUM/LATTE/in.aimd.plugin @@ -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 diff --git a/examples/QUANTUM/LATTE/latte.in b/examples/QUANTUM/LATTE/latte.in deleted file mode 100755 index 80280c3762..0000000000 --- a/examples/QUANTUM/LATTE/latte.in +++ /dev/null @@ -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 -}