more debugging

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 &
+#dump            1 all custom 1 dump.aimd.mpi &
-                id type x y z vx vy vz fx fy fz
+#                id type x y z vx vy vz fx fy fz
 
 run             20

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

examples/QUANTUM/LATTE/latte.in

@@ -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
-}