[Wien] help :relaxation structure

[BUSHRA SABIR]

Hello wien2k users,
I am working on complex metallic structure(30 atoms), while relaxing structure in scf, i use forces to relax with
runsp_lapw -ec 0.000001 -cc 0.0001 -fc 0.1 -i 40 -p at 12*12*1 k mesh, after 150+ cycles graping warning command i receive following error(grep -e WARNING *.scf ):ENE  : *WARNING** TOTAL ENERGY IN Ry =      -124754.85370793
:WARNING Sum of forces not small, possible numerical issues
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -124754.85322264
:WARNING Sum of forces not small, possible numerical issues
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -124754.85242433
:WARNING Sum of forces not small, possible numerical issues
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -124754.85211077
:WARNING Sum of forces not small, possible numerical issues
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -124754.85215409
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -124754.85217834
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -124754.85220196
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -124754.85222572
i go through mailing list and reduce k mesh to 5*5*1 for crude calculation and change convergence parameterrunsp_lapw -ec 0.000001 -cc 0.0001 -fc 10 -i 40 -pmake changes in Rmt values as followingLa 2.5 to 2.00Ru 1.9 to 1.95Al 1.74 to 1.72O  1.64 to 1.68although it reduce convergence time(30 min to 4 min) but i am still facing this warning after 80 cycles(grep -e WARNING *.scf ):ENE  : *WARNING** TOTAL ENERGY IN Ry =      -124754.72136831
:WARNING Sum of forces not small, possible numerical issues
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -124754.71973897
:WARNING Sum of forces not small, possible numerical issues
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -124754.72290931
:WARNING Sum of forces not small, possible numerical issues
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -124754.72038403
:WARNING Sum of forces not small, possible numerical issues
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -124754.71984350
:WARNING Sum of forces not small, possible numerical issues
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -124754.72018624
Kindly need help to deal with this problem

Bushra SabirPhD scholar,
 Pakistan

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