getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 3.100 => boxcut(ratio)= 2.01871 setup2: Arith. and geom. avg. npw (full set) are 272.000 272.000 Total energy(eV)=-2.06181802839513E+02 ; Band energy (Ha)= -1.6083805734E+00 Detailed analysis of some time consuming routines tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata (sec) (msec) (microsec) - fourwf(pot) 0.096 120 0.798 8192 0.097 - fourwf(den) 0.006 16 0.366 4096 0.089 - fourdp 0.025 39 0.651 4096 0.159 - nonlop(apply) 0.016 120 0.130 544 0.239 - nonlop(forces) 0.000 16 0.000 544 0.000 - nonlop(stress) 0.002 4 0.488 544 0.898 - projbd 0.010 192 0.051 1088 0.047 - xc:pot/=fourdp 0.020 5 3.906 4096 0.954 +Overall time at end (sec) : cpu= 0.8 wall= 0.8 getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32 ecut(hartree)= 3.100 => boxcut(ratio)= 2.01871 setup2: Arith. and geom. avg. npw (full set) are 544.000 544.000 Total energy(eV)=-4.08724510491187E+02 ; Band energy (Ha)= -3.7771053939E+00 Detailed analysis of some time consuming routines tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata (sec) (msec) (microsec) - fourwf(pot) 0.387 240 1.611 16384 0.098 - fourwf(den) 0.035 32 1.099 8192 0.134 - fourdp 0.055 39 1.402 8192 0.171 - nonlop(apply) 0.066 240 0.277 2176 0.127 - nonlop(forces) 0.012 32 0.366 2176 0.168 - nonlop(stress) 0.006 8 0.733 2176 0.337 - projbd 0.043 384 0.112 4352 0.026 - xc:pot/=fourdp 0.037 5 7.422 8192 0.906 +Overall time at end (sec) : cpu= 1.5 wall= 1.5 getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 16 32 32 ecut(hartree)= 3.100 => boxcut(ratio)= 2.01871 setup2: Arith. and geom. avg. npw (full set) are 1088.000 1088.000 Total energy(eV)=-8.23582231150035E+02 ; Band energy (Ha)= -6.3798491916E+00 Detailed analysis of some time consuming routines tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata (sec) (msec) (microsec) - fourwf(pot) 1.773 480 3.695 32768 0.113 - fourwf(den) 0.135 64 2.106 16384 0.129 - fourdp 0.100 39 2.554 16384 0.156 - nonlop(apply) 0.439 480 0.916 8704 0.105 - nonlop(forces) 0.094 64 1.465 8704 0.168 - nonlop(stress) 0.031 16 1.953 8704 0.224 - projbd 0.271 768 0.353 17408 0.020 - xc:pot/=fourdp 0.096 5 19.141 16384 1.168 +Overall time at end (sec) : cpu= 4.1 wall= 4.1 getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32 ecut(hartree)= 3.100 => boxcut(ratio)= 2.01871 setup2: Arith. and geom. avg. npw (full set) are 2176.000 2176.000 Total energy(eV)=-1.64015922507305E+03 ; Band energy (Ha)= -1.3282220609E+01 Detailed analysis of some time consuming routines tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata (sec) (msec) (microsec) - fourwf(pot) 7.355 960 7.662 65536 0.117 - fourwf(den) 0.662 128 5.173 32768 0.158 - fourdp 0.240 39 6.160 32768 0.188 - nonlop(apply) 3.316 960 3.455 34816 0.099 - nonlop(forces) 0.684 128 5.341 34816 0.153 - nonlop(stress) 0.262 32 8.179 34816 0.235 - projbd 2.279 1536 1.484 69632 0.021 - xc:pot/=fourdp 0.162 5 32.421 32768 0.989 +Overall time at end (sec) : cpu= 17.7 wall= 17.7