=== vdW-DF data === functional 1 :: Z=-0.849100 :: qcut=5.000000 cell Nglob = 1x1x1 Nloc = 1x1x1 8.100000, 0.000000, 0.000000 0.000000, 7.900000, 0.000000 0.000000, 0.000000, 11.500000 dV 7.358850e+02 icell Nglob = 1x1x1 Nloc = 1x1x1 0.775702, -0.000000, 0.000000 -0.000000, 0.795340, -0.000000 0.000000, -0.000000, 0.546364 dV 1.000000e+100 MPI :: use=1 :: rank=0 :: size=1 :: ptr=<0x804a500> alloc Ng=1 Nglobal=1 gLDA=2 block=1 k alloc Nk=1 kLDA=1 ptrs1 q0=<0x8556ab0> theta_ga=<0x8555b40> theta_ka=<0x8555cc0> F_ka=<0x8555e40> ptrs2 p_ga=<0x8556740> dpdq_ga=<0x8555468> dq0_drho_g=<0x8539b50> dq0_dsigma_g=<0x85398b0> fft ptrs r2c=<0x853d600> c2r=<0x853d560> =================== === vdW-DF data === functional 1 :: Z=-0.849100 :: qcut=5.000000 cell Nglob = 1x1x1 Nloc = 1x1x1 8.100000, 0.000000, 0.000000 0.000000, 7.900000, 0.000000 0.000000, 0.000000, 11.500000 dV 7.358850e+02 icell Nglob = 1x1x1 Nloc = 1x1x1 0.775702, -0.000000, 0.000000 -0.000000, 0.795340, -0.000000 0.000000, -0.000000, 0.546364 dV 1.000000e+100 MPI :: use=1 :: rank=0 :: size=1 :: ptr=<0x804a500> alloc Ng=1 Nglobal=1 gLDA=2 block=1 k alloc Nk=1 kLDA=1 ptrs1 q0=<0x8556ab0> theta_ga=<0x8555b40> theta_ka=<0x8555cc0> F_ka=<0x8555e40> ptrs2 p_ga=<0x8556740> dpdq_ga=<0x8555468> dq0_drho_g=<0x8539b50> dq0_dsigma_g=<0x85398b0> fft ptrs r2c=<0x853d600> c2r=<0x853d560> =================== dn=1.000000e-06 energy=-2.007242e-02 rho=0.300000 sigma=0.000000 v=-0.000165652911, v[fd]=-0.000127874087 rel=0.771940 err=3.777882e-05 dn=1.000000e-06 energy=-5.573860e-02 rho=0.600000 sigma=0.000000 v=-0.000217910616, v[fd]=-0.000194865183 rel=0.894244 err=2.304543e-05 dn=1.000000e-06 energy=-1.060094e-01 rho=0.900000 sigma=0.000000 v=-0.000266356189, v[fd]=-0.000260381697 rel=0.977570 err=5.974492e-06 dn=1.000000e-06 energy=-1.706236e-01 rho=1.200000 sigma=0.000000 v=-0.000312522632, v[fd]=-0.000324841592 rel=1.039418 err=-1.231896e-05 dn=1.000000e-06 energy=-2.494718e-01 rho=1.500000 sigma=0.000000 v=-0.000358575108, v[fd]=-0.000389720816 rel=1.086860 err=-3.114571e-05 dn=1.000000e-06 energy=-3.428149e-01 rho=1.800000 sigma=0.000000 v=-0.000407051978, v[fd]=-0.000456191324 rel=1.120720 err=-4.913935e-05 dn=1.000000e-06 energy=-4.510221e-01 rho=2.100000 sigma=0.000000 v=-0.000459133558, v[fd]=-0.000524388907 rel=1.142127 err=-6.525535e-05 dn=1.000000e-06 energy=-5.743931e-01 rho=2.400000 sigma=0.000000 v=-0.000513243115, v[fd]=-0.000593284033 rel=1.155951 err=-8.004092e-05 dn=1.000000e-06 energy=-7.130044e-01 rho=2.700000 sigma=0.000000 v=-0.000568842659, v[fd]=-0.000662573395 rel=1.164774 err=-9.373074e-05 dn=1.000000e-06 energy=-8.670192e-01 rho=3.000000 sigma=0.000000 v=-0.000627880476, v[fd]=-0.000732937640 rel=1.167320 err=-1.050572e-04 dn=1.000000e-06 energy=-1.036739e+00 rho=3.300000 sigma=0.000000 v=-0.000692413801, v[fd]=-0.000804921602 rel=1.162486 err=-1.125078e-04 dn=1.000000e-06 energy=-1.222558e+00 rho=3.600000 sigma=0.000000 v=-0.000764005290, v[fd]=-0.000878812350 rel=1.150270 err=-1.148071e-04 dn=1.000000e-06 energy=-1.424901e+00 rho=3.900000 sigma=0.000000 v=-0.000843249752, v[fd]=-0.000954587069 rel=1.132034 err=-1.113373e-04 dn=1.000000e-06 energy=-1.644155e+00 rho=4.200000 sigma=0.000000 v=-0.000929575572, v[fd]=-0.001031941542 rel=1.110121 err=-1.023660e-04 dn=1.000000e-06 energy=-1.880615e+00 rho=4.500000 sigma=0.000000 v=-0.001021359795, v[fd]=-0.001110380293 rel=1.087159 err=-8.902050e-05 dn=1.000000e-06 energy=-2.134460e+00 rho=4.800000 sigma=0.000000 v=-0.001116295188, v[fd]=-0.001189335040 rel=1.065431 err=-7.303985e-05 dn=1.000000e-06 energy=-2.405742e+00 rho=5.100000 sigma=0.000000 v=-0.001211892035, v[fd]=-0.001268279402 rel=1.046528 err=-5.638737e-05 dn=1.000000e-06 energy=-2.694414e+00 rho=5.400000 sigma=0.000000 v=-0.001305976236, v[fd]=-0.001346815016 rel=1.031271 err=-4.083878e-05 dn=1.000000e-06 energy=-3.000356e+00 rho=5.700000 sigma=0.000000 v=-0.001397052858, v[fd]=-0.001424713790 rel=1.019799 err=-2.766093e-05 dn=1.000000e-06 energy=-3.323418e+00 rho=6.000000 sigma=0.000000 v=-0.001484449988, v[fd]=-0.001501913512 rel=1.011764 err=-1.746352e-05 dn=1.000000e-06 energy=-3.663450e+00 rho=6.300000 sigma=0.000000 v=-0.001568235763, v[fd]=-0.001578477647 rel=1.006531 err=-1.024188e-05 dn=1.000000e-06 energy=-4.020327e+00 rho=6.600000 sigma=0.000000 v=-0.001648979025, v[fd]=-0.001654538948 rel=1.003372 err=-5.559923e-06 dn=1.000000e-06 energy=-4.393955e+00 rho=6.900000 sigma=0.000000 v=-0.001727463447, v[fd]=-0.001730247009 rel=1.001611 err=-2.783562e-06 dn=1.000000e-06 energy=-4.784269e+00 rho=7.200000 sigma=0.000000 v=-0.001804452338, v[fd]=-0.001805732661 rel=1.000710 err=-1.280322e-06 dn=1.000000e-06 energy=-5.191232e+00 rho=7.500000 sigma=0.000000 v=-0.001880553388, v[fd]=-0.001881092286 rel=1.000287 err=-5.388973e-07 dn=1.000000e-06 energy=-5.614825e+00 rho=7.800000 sigma=0.000000 v=-0.001956180838, v[fd]=-0.001956387553 rel=1.000106 err=-2.067158e-07 dn=1.000000e-06 energy=-6.055036e+00 rho=8.100000 sigma=0.000000 v=-0.002031581264, v[fd]=-0.002031653219 rel=1.000035 err=-7.195499e-08 dn=1.000000e-06 energy=-6.511862e+00 rho=8.400000 sigma=0.000000 v=-0.002106884015, v[fd]=-0.002106906646 rel=1.000011 err=-2.263096e-08 dn=1.000000e-06 energy=-6.985300e+00 rho=8.700000 sigma=0.000000 v=-0.002182149123, v[fd]=-0.002182155522 rel=1.000003 err=-6.399230e-09 dn=1.000000e-06 energy=-7.475351e+00 rho=9.000000 sigma=0.000000 v=-0.002257401272, v[fd]=-0.002257402893 rel=1.000001 err=-1.621095e-09 dn=1.000000e-06 energy=-7.982013e+00 rho=9.300000 sigma=0.000000 v=-0.002332649448, v[fd]=-0.002332649812 rel=1.000000 err=-3.639377e-10 dn=1.000000e-06 energy=-8.505288e+00 rho=9.600000 sigma=0.000000 v=-0.002407896545, v[fd]=-0.002407896617 rel=1.000000 err=-7.255578e-11 dn=1.000000e-06 energy=-9.045174e+00 rho=9.900000 sigma=0.000000 v=-0.002483143381, v[fd]=-0.002483143393 rel=1.000000 err=-1.193625e-11 dn=1.000000e-06 energy=-9.601673e+00 rho=10.200000 sigma=0.000000 v=-0.002558390163, v[fd]=-0.002558390167 rel=1.000000 err=-3.859078e-12 dn=1.000000e-06 energy=-1.017478e+01 rho=10.500000 sigma=0.000000 v=-0.002633636935, v[fd]=-0.002633636931 rel=1.000000 err=3.683339e-12 dn=1.000000e-06 energy=-1.076451e+01 rho=10.800000 sigma=0.000000 v=-0.002708883704, v[fd]=-0.002708883702 rel=1.000000 err=2.335663e-12 dn=1.000000e-06 energy=-1.137084e+01 rho=11.100000 sigma=0.000000 v=-0.002784130474, v[fd]=-0.002784130473 rel=1.000000 err=7.564886e-13 dn=1.000000e-06 energy=-1.199379e+01 rho=11.400000 sigma=0.000000 v=-0.002859377244, v[fd]=-0.002859377242 rel=1.000000 err=1.563130e-12 dn=1.000000e-06 energy=2.537191e+23 rho=11.700000 sigma=0.000000 v=58936896279953940480.000000000000, v[fd]=58936896291517546496.000000000000 rel=1.000000 err=1.156361e+10