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lines changed Original file line number Diff line number Diff line change 1- etotref -206.9728084455294
2- etotperatomref -103.4864042228
1+ etotref -206.9728084452281
2+ etotperatomref -103.4864042226
33totaldosref 11.9146
44CompareBand_pass 0
5- totaltimeref 0.38
5+ totaltimeref 0.23
Original file line number Diff line number Diff line change 1- etotref -206.9727320695148
1+ etotref -206.9727320695149
22etotperatomref -103.4863660348
3- totaldosref 11.9631
4- totaltimeref 0.26
3+ totaldosref 11.9631
4+ totaltimeref 0.18
Original file line number Diff line number Diff line change @@ -24,7 +24,7 @@ cal_stress 1
2424#Parameters (LCAO)
2525basis_type lcao
2626ks_solver scalapack_gvx
27- out_dm 0
27+ out_dmk 0
2828pw_diag_thr 0.00001
2929
3030mixing_type pulay
Original file line number Diff line number Diff line change @@ -3,4 +3,4 @@ etotperatomref -982.0331973991
33totalforceref 0.162298
44totalstressref 1877.059021
55totaldosref 37.9834
6- totaltimeref 7.05
6+ totaltimeref 7.07
Original file line number Diff line number Diff line change 138138# echo $total_charge
139139# -------------------------------
140140if ! test -z " $has_dos " && [ $has_dos == 1 ]; then
141- total_dos=` cat OUT.autotest/dos1_smear .txt | awk ' END {print}' | awk ' {print $3 }' `
141+ total_dos=` cat OUT.autotest/doss1 * .txt | awk ' END {print}' | awk ' {print $5 }' `
142142 echo " totaldosref $total_dos " >> $1
143143fi
144144
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