[Pw_forum] CaCO3 - Convergence of the total energy problem

[mohammad moaddeli]

Dear all,

I am performing SCF calculations for CaCO3 (aragonite & calcite). I set ecutrho=500 and kp: 7 5 8. I tried different PPs (ultra & norm) and occupations and kp mesh, but I have some problems with the total energy through setting ecutwfc=20, 30, 35, ....., 80. No convergence achieved??!!
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20          -733.18222512
25          -734.04667671 
30          -734.11942833
35          -734.13093032
40          -734.15802172
45          -734.18668498 
50          -734.20278125
55          -734.20733312 
60          -734.20786153
65          -734.20979292
70          -734.21467460
75          -734.22140406 
80          -734.22810125
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Any help will be appreciated.

m. m,
ShahidChamran University
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