[Pw_forum] convergence can't achieved with QE6.0.2 and 5.4.0

Paolo Giannozzi p.giannozzi at gmail.com
Mon May 8 18:47:07 CEST 2017


Your input has a funny structure and it is hard to reach scf
convergence, but I do not see any strange behavior of forces:

$ grep -e ! -e 'Total force' serial.out
!    total energy              =   -1753.52571619 Ry
     Total force =     0.077437     Total SCF correction =     0.000580
!    total energy              =   -1753.53131856 Ry
     Total force =     0.067029     Total SCF correction =     0.000567
!    total energy              =   -1753.53622856 Ry
     Total force =     0.055912     Total SCF correction =     0.000118
!    total energy              =   -1753.54179091 Ry
     Total force =     0.043009     Total SCF correction =     0.000148
!    total energy              =   -1753.54727199 Ry
     Total force =     0.031778     Total SCF correction =     0.000146
!    total energy              =   -1753.55057872 Ry
     Total force =     0.036965     Total SCF correction =     0.000102

The attached calculation is done with today's development version on a
single processor:

Paolo
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