Contents

• Contents
• Some comments on DL_POLY input directives
• Plan
• Ewald sum adjustment
• 19981112: reproducing Brinkman's results
• 19981113: substitution in Brinkman's input
• 19981116: Mark Reed input sample
• 19981117: going on with the simulation of 19981113
• 19981119: going on with the simulation of 19981113
• 19981124: , rigid ions
  • Lattice parameter determination
  • Results
• 19981126: same as 19981124, but lattice constant from 19981119
  • GOAL
  • Results
• 19981127: same as 19981126, with polarizable oxygen
  • GOAL
  • Results
• 19981130: ``npt'' run
  • GOAL
  • Results
• 19981207: ``npt'' run with reduced step size
  • GOAL
  • Results
• 19981210: ``nve'' run with cell size from 19981207
  • GOAL
  • Results
• 19981216: same as 19981127 at
  • GOAL
  • Results
• 19990602: Same input on different computers gives different results? Not actually...
  • GOAL
  • Results
• 19990614: lattice constant from GULP, but NO thermal expansion
  • GOAL
  • Results
• 19990617: different randomization wrt 19990614
  • GOAL
  • Results
• 19990702: ``standardized'' configuration file
  • GOAL
  • Results
• 19990707: ``standardized'' configuration file, but different from 19990702
  • GOAL
  • Results
• 19990709: t3e.cineca.it vs utsj90.univ.trieste.it
  • GOAL
  • Results
• 19990712: summary for 19990614 19990617 19990702 19990707
  • NOTE
  • GOAL
  • Results
• 19990727: same as 19990709, but with longer equilibration period
  • GOAL
  • Runtime problems on t3e
  • Results
• 19990728: same as 19990707, but with longer equilibration period
  • GOAL
  • Results
• 19990729: same as 19990702, but with longer equilibration period
  • GOAL
  • Results
• 19990730: a third run fully comparable with 19990727 and 19990729
  • GOAL
  • Runtime problems on t3e
  • Results
• 19990731: ``long equilibrated'' version of 19990614
  • GOAL
  • Results
• 19990802: ``long equilibrated'' version of 19990617
  • GOAL
  • Results
• 19990805: summary about the influence of the starting configuration and the equilibration period on the oxygen diffusion coefficient
  • GOAL
  • Results
• 19990809: trying to simulate a system with about 100 oxygen vacancies
  • GOAL
  • Results
• 19990810:
  • GOAL
  • Results
• 19990812: with different starting configuration
  • GOAL
  • Results
• 19990814: with correct cell parameter and starting configuration as 19990810
  • GOAL
  • Results
• 19990815: with correct cell parameter and starting configuration as 19990812
  • GOAL
  • Results
• 19990817: a third fully comparable with 19990814 and 19990815, with a different starting configuration
  • GOAL
  • Results
• 19990818: identical to 19990815, but run at , to get an activation energy for oxygen migration
  • GOAL
  • Results
• 19990819: identical to 19990815, but run at . Summary for the system:
  • GOAL
  • Results
• 19990820: new composition: at
  • GOAL
  • Results
• 19990822: identical to 19990820, but different starting configuration
  • GOAL
  • Results
• 19990823: who is who: road map of the calculations between 19990614 and 19990819
  • GOAL
  • Results
• 19990824:
  • GOAL
  • Results
• 19990825: with a different starting configuration
  • GOAL
  • Results
• 19990831:
  • GOAL
  • NOTE
  • Results
• 19990902:
  • GOAL
  • Results
• 19990909:
  • GOAL
  • Results
• 19991016: identical to 19990825, safe that oxygen is NOT polarizable
  • GOAL
  • Results
• 19991018: identical to 19990824, safe that oxygen is NOT polarizable
  • GOAL
  • Results
• 19991020: identical to 19990831, but NPT ensemble
  • GOAL
  • Results
• 19991028: identical to 19990902, but NPT ensemble
  • GOAL
  • Results
• 19991029: identical to 19990824, but NPT ensemble
  • NOTE
  • GOAL
  • Results
• 19991103: identical to 19990825, but NPT ensemble
  • GOAL
  • Results
• 19991108: a third configuration in the NPT ensemble
  • GOAL
  • Results
• 19991110: summary for NPT calcs
  • GOAL
  • Results
• 20000103: 19990831 with a smaller time step
  • GOAL
  • Results
• Bibliography