getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48 ecut(hartree)= 28.000 => boxcut(ratio)= 2.01510 setup2: Arith. and geom. avg. npw (full set) are 7075.000 7075.000 Total energy(eV)=-2.01506757211548E+02 ; Band energy (Ha)= -1.8787861795E+00 Detailed analysis of some time consuming routines tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata (sec) (msec) (microsec) - fourwf(pot) 0.771 48 16.073 221184 0.073 - fourwf(den) 0.094 8 11.719 110592 0.106 - fourdp 0.494 23 21.484 110592 0.194 - nonlop(apply) 0.062 48 1.302 14150 0.092 - nonlop(forces) 0.016 8 1.953 14150 0.138 - nonlop(stress) 0.014 4 3.418 14150 0.242 - projbd 0.012 64 0.183 28300 0.006 - xc:pot/=fourdp 0.316 3 105.469 110592 0.954 +Overall time at end (sec) : cpu= 3.0 wall= 3.0 getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 60 60 60 ecut(hartree)= 44.000 => boxcut(ratio)= 2.00937 setup2: Arith. and geom. avg. npw (full set) are 13949.000 13949.000 Total energy(eV)=-2.00276640115143E+02 ; Band energy (Ha)= -2.0242029501E+00 Detailed analysis of some time consuming routines tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata (sec) (msec) (microsec) - fourwf(pot) 1.629 48 33.936 432000 0.079 - fourwf(den) 0.170 8 21.240 216000 0.098 - fourdp 1.008 23 43.818 216000 0.203 - nonlop(apply) 0.133 48 2.767 27898 0.099 - nonlop(forces) 0.027 8 3.418 27898 0.123 - nonlop(stress) 0.025 4 6.347 27898 0.228 - projbd 0.039 64 0.610 55796 0.011 - xc:pot/=fourdp 0.566 3 188.802 216000 0.874 +Overall time at end (sec) : cpu= 5.2 wall= 5.2 getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64 ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062 setup2: Arith. and geom. avg. npw (full set) are 16879.000 16879.000 Total energy(eV)=-1.96749247576928E+02 ; Band energy (Ha)= -2.4714179709E+00 Detailed analysis of some time consuming routines tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata (sec) (msec) (microsec) - fourwf(pot) 1.840 48 38.330 524288 0.073 - fourwf(den) 0.184 8 22.949 262144 0.088 - fourdp 1.141 23 49.592 262144 0.189 - nonlop(apply) 0.160 48 3.337 33758 0.099 - nonlop(forces) 0.031 8 3.906 33758 0.116 - nonlop(stress) 0.031 4 7.813 33758 0.231 - projbd 0.055 64 0.855 67516 0.013 - xc:pot/=fourdp 0.687 3 229.167 262144 0.874 +Overall time at end (sec) : cpu= 5.7 wall= 5.8 getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72 ecut(hartree)= 63.000 => boxcut(ratio)= 2.01510 setup2: Arith. and geom. avg. npw (full set) are 23847.000 23847.000 Total energy(eV)=-1.99146440744650E+02 ; Band energy (Ha)= -2.0507920736E+00 Detailed analysis of some time consuming routines tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata (sec) (msec) (microsec) - fourwf(pot) 2.900 48 60.425 746496 0.081 - fourwf(den) 0.275 8 34.424 373248 0.092 - fourdp 1.963 23 85.343 373248 0.229 - nonlop(apply) 0.234 48 4.883 47694 0.102 - nonlop(forces) 0.045 8 5.615 47694 0.118 - nonlop(stress) 0.043 4 10.742 47694 0.225 - projbd 0.080 64 1.251 95388 0.013 - xc:pot/=fourdp 0.986 3 328.776 373248 0.881 +Overall time at end (sec) : cpu= 8.7 wall= 8.7 getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80 ecut(hartree)= 78.000 => boxcut(ratio)= 2.01223 setup2: Arith. and geom. avg. npw (full set) are 32987.000 32987.000 Total energy(eV)=-1.99416100681306E+02 ; Band energy (Ha)= -2.5417197766E+00 Detailed analysis of some time consuming routines tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata (sec) (msec) (microsec) - fourwf(pot) 3.932 48 81.909 1024000 0.080 - fourwf(den) 0.375 8 46.875 512000 0.092 - fourdp 2.730 23 118.716 512000 0.232 - nonlop(apply) 0.320 48 6.673 65974 0.101 - nonlop(forces) 0.063 8 7.813 65974 0.118 - nonlop(stress) 0.057 4 14.159 65974 0.215 - projbd 0.127 64 1.984 131948 0.015 - xc:pot/=fourdp 1.330 3 443.359 512000 0.866 +Overall time at end (sec) : cpu= 11.8 wall= 11.8 getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 90 90 90 ecut(hartree)= 98.000 => boxcut(ratio)= 2.01960 setup2: Arith. and geom. avg. npw (full set) are 46297.000 46297.000 Total energy(eV)=-1.92221272338932E+02 ; Band energy (Ha)= -2.7695372556E+00 Detailed analysis of some time consuming routines tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata (sec) (msec) (microsec) - fourwf(pot) 6.482 48 135.051 1458000 0.093 - fourwf(den) 0.604 8 75.439 729000 0.103 - fourdp 4.287 23 186.396 729000 0.256 - nonlop(apply) 0.453 48 9.440 92594 0.102 - nonlop(forces) 0.086 8 10.742 92594 0.116 - nonlop(stress) 0.080 4 20.020 92594 0.216 - projbd 0.186 64 2.899 185188 0.016 - xc:pot/=fourdp 1.904 3 634.765 729000 0.871 +Overall time at end (sec) : cpu= 17.8 wall= 17.8 getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 96 96 96 ecut(hartree)= 112.000 => boxcut(ratio)= 2.01510 setup2: Arith. and geom. avg. npw (full set) are 56619.000 56619.000 Total energy(eV)=-1.98692814372417E+02 ; Band energy (Ha)= -2.5177803803E+00 Detailed analysis of some time consuming routines tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata (sec) (msec) (microsec) - fourwf(pot) 7.262 48 151.286 1769472 0.085 - fourwf(den) 0.684 8 85.449 884736 0.097 - fourdp 4.881 23 212.211 884736 0.240 - nonlop(apply) 0.570 48 11.881 113238 0.105 - nonlop(forces) 0.105 8 13.184 113238 0.116 - nonlop(stress) 0.104 4 25.879 113238 0.229 - projbd 0.223 64 3.479 226476 0.015 - xc:pot/=fourdp 2.299 3 766.276 884736 0.866 +Overall time at end (sec) : cpu= 20.7 wall= 20.7