Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors --------------------------- All-electron run ---------------------------- N scalar relativistic calculation atomic number is 7.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1085 r(mesh) = 99.89202 xmin = -7.00 dx = 0.01250 1 Ry = 13.60569193 eV, c = 137.03599966 n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -28.2764 -14.1382 -384.7203 2 0 2S 1( 2.00) -1.3658 -0.6829 -18.5828 2 1 2P 1( 3.00) -0.5211 -0.2606 -7.0900 eps = 9.4E-15 iter = 22 Etot = -108.906453 Ry, -54.453227 Ha, -1481.747655 eV Ekin = 108.686311 Ry, 54.343155 Ha, 1478.752459 eV Encl = -256.222490 Ry, -128.111245 Ha, -3486.084266 eV Eh = 51.762924 Ry, 25.881462 Ha, 704.270395 eV Exc = -13.133198 Ry, -6.566599 Ha, -178.686242 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.2297 = 0.0714 r(max) = 0.1483 s(1S/2S) = -0.000163 s(2S/2S) = 1.000000 = 1.3197 = 2.1153 r(max) = 1.0167 s(2P/2P) = 1.000000 = 1.4841 = 2.9193 r(max) = 0.9793 ------------------------ End of All-electron run ------------------------ --------------------- Generating PAW atomic setup -------------------- Generating local pot.: lloc=2, matching radius rcloc = 1.1000 Computing core charge for nlcc: r > 0.80 : true rho core Core charge pseudized with two Bessel functions Integrated core pseudo-charge : 0.20 Wfc 2S rcut= 1.004 Using Troullier-Martins method Wfc-us 2S rcutus= 1.289 Estimated cut-off energy= 28.14 Ry Wfc 2S rcut= 1.004 Using Troullier-Martins method Wfc-us 2S rcutus= 1.289 Estimated cut-off energy= 32.23 Ry Wfc 2P rcut= 1.004 Using Troullier-Martins method Wfc-us 2P rcutus= 1.461 Estimated cut-off energy= 36.25 Ry Wfc 2P rcut= 1.004 Using Troullier-Martins method Wfc-us 2P rcutus= 1.461 Estimated cut-off energy= 38.64 Ry The bmat matrix 2.23487 2.16959 0.00000 0.00000 1.99033 1.93852 0.00000 0.00000 0.00000 0.00000 -0.22878 -0.23362 0.00000 0.00000 -0.17856 -0.18365 The bmat + epsilon qq matrix 2.42795 2.16325 0.00000 0.00000 2.16333 1.93283 0.00000 0.00000 0.00000 0.00000 -0.28370 -0.22880 0.00000 0.00000 -0.22877 -0.17925 The qq matrix -0.14137 -0.12666 0.00000 0.00000 -0.12666 -0.11375 0.00000 0.00000 0.00000 0.00000 0.10540 0.09636 0.00000 0.00000 0.09636 0.08790 multipoles (all-electron charge) - (pseudo charge) ns l1:ns1 l2 l=0 l=1 l=2 l=3 l=4 l=5 1 0: 1 0 -0.1414 2 0: 1 0 -0.1267 2 0: 2 0 -0.1137 3 1: 1 0 0.0000 0.0034 3 1: 2 0 0.0000 0.0021 3 1: 3 1 0.1054 0.0000 0.0384 4 1: 1 0 0.0000 0.0005 4 1: 2 0 0.0000 -0.0002 4 1: 3 1 0.0964 0.0000 0.0352 4 1: 4 1 0.0879 0.0000 0.0321 Required augmentation: BESSEL Suggested rho cutoff for augmentation: 54.04 Ry Estimated PAW energy = -27.607630 Ryd The PAW screened D coefficients 2.42795 2.16335 0.00000 0.00000 2.16335 1.93283 0.00000 0.00000 0.00000 0.00000 -0.28370 -0.22877 0.00000 0.00000 -0.22877 -0.17925 The PAW descreened D coefficients (US) 0.90894 0.80451 0.00000 0.00000 0.80451 0.71446 0.00000 0.00000 0.00000 0.00000 0.97262 0.91994 0.00000 0.00000 0.91994 0.86868 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- N scalar relativistic calculation atomic number is 7.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1085 r(mesh) = 99.89202 xmin = -7.00 dx = 0.01250 1 Ry = 13.60569193 eV, c = 137.03599966 n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -28.2764 -14.1382 -384.7203 2 0 2S 1( 2.00) -1.3658 -0.6829 -18.5828 2 1 2P 1( 3.00) -0.5211 -0.2606 -7.0900 eps = 9.4E-15 iter = 22 Etot = -108.906453 Ry, -54.453227 Ha, -1481.747655 eV Ekin = 108.686311 Ry, 54.343155 Ha, 1478.752459 eV Encl = -256.222490 Ry, -128.111245 Ha, -3486.084266 eV Eh = 51.762924 Ry, 25.881462 Ha, 704.270395 eV Exc = -13.133198 Ry, -6.566599 Ha, -178.686242 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.2297 = 0.0714 r(max) = 0.1483 s(1S/2S) = -0.000163 s(2S/2S) = 1.000000 = 1.3197 = 2.1153 r(max) = 1.0167 s(2P/2P) = 1.000000 = 1.4841 = 2.9193 r(max) = 0.9793 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 1.50736 Computing logarithmic derivative in 1.50736 Computing the partial wave expansion no projector for channel: 2 ---------------------- Testing the pseudopotential ---------------------- N scalar relativistic calculation atomic number is 7.00 valence charge is 5.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1085 r(mesh) = 99.89202 xmin = -7.00 dx = 0.01250 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 2S 1( 2.00) -1.36581 -1.36582 0.00001 2 1 2P 1( 3.00) -0.52110 -0.52111 0.00000 eps = 2.8E-17 iter = 4 Etot = -108.906453 Ry, -54.453227 Ha, -1481.747655 eV Etotps = -27.607652 Ry, -13.803826 Ha, -375.621209 eV Ekin = 20.451120 Ry, 10.225560 Ha, 278.251640 eV Encl = -51.263365 Ry, -25.631682 Ha, -697.473548 eV Ehrt = 16.337786 Ry, 8.168893 Ha, 222.286890 eV Ecxc = -13.133194 Ry, -6.566597 Ha, -178.686191 eV (Ecc = -0.222857 Ry, -0.111429 Ha, -3.032129 eV) ---------------------- End of pseudopotential test ----------------------