CONVERGENCY CRITERIA FULFILLED IN CYCLE 10

 energy change  : actual value =  -0.4281E-06 threshold =   0.1000E-05
 geom. gradient : actual value =   0.7423E-04 threshold =   0.1000E-02

Job ended at   Sun Oct 5 17:28:52 IST 2025
  on machine     Manass-MacBook-Air.local
  by user        manas
  in directory   /Users/manas/Silicon_Primitive/cell_atomic_opt
  
job.start file had been created with details about the job type: 

Sun Oct  5 17:16:21 IST 2025
jobex WAS CALLED AS: jobex -level scf -ri -c 50 -energy 6 -gcart 3 -riper
AN OPTIMIZATION WITH MAX. 50 CYCLES WILL BE PERFORMED
CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6)
CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3)
CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3)
PROCEDURE WILL START WITH A dscf like STEP
LOAD MODULES WILL BE TAKEN FROM DIRECTORY /Applications/TmoleX2025/TURBOMOLE/bin/i686-apple-darwin
DSCF  = /Applications/TmoleX2025/TURBOMOLE/bin/i686-apple-darwin/riper
GRAD  = /Applications/TmoleX2025/TURBOMOLE/bin/i686-apple-darwin/riper
STATPT = /Applications/TmoleX2025/TURBOMOLE/bin/i686-apple-darwin/statpt

