Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:58 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 ---------------------------- O atomic number is 8.00 dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250 1 Ry = 13.60569193 eV n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -37.5178 -18.7589 -510.4556 2 0 2S 1( 2.00) -1.7424 -0.8712 -23.7067 2 1 2P 1( 4.00) -0.6766 -0.3383 -9.2055 eps = 1.4E-15 iter = 28 Etot = -148.938663 Ry, -74.469332 Ha, -2026.413568 eV Ekin = 148.225414 Ry, 74.112707 Ha, 2016.709319 eV Encl = -354.286406 Ry, -177.143203 Ha, -4820.311699 eV Eh = 72.650174 Ry, 36.325087 Ha, 988.455883 eV Exc = -15.527845 Ry, -7.763922 Ha, -211.267071 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.2009 = 0.0545 r(max) = 0.1298 s(1S/2S) = -0.000000 s(2S/2S) = 1.000000 = 1.1486 = 1.6080 r(max) = 0.8786 s(2P/2P) = 1.000000 = 1.2645 = 2.1314 r(max) = 0.8151 ------------------------ End of All-electron run ------------------------ --------------------- Generating PAW atomic setup -------------------- Generating local pot.: lloc=2, matching radius rcloc = 1.3000 Computing core charge for nlcc: r > 1.10 : true rho core Core charge pseudized with two Bessel functions Integrated core pseudo-charge : 0.01 Wfc 2S rcut= 0.996 Using Troullier-Martins method Wfc-us 2S rcutus= 1.344 Estimated cut-off energy= 26.85 Ry Wfc 2S rcut= 0.996 Using Troullier-Martins method Wfc-us 2S rcutus= 1.344 Estimated cut-off energy= 35.52 Ry Wfc 2P rcut= 0.996 Using Troullier-Martins method Wfc-us 2P rcutus= 1.561 Estimated cut-off energy= 32.34 Ry Wfc 2P rcut= 0.996 Using Troullier-Martins method Wfc-us 2P rcutus= 1.561 Estimated cut-off energy= 37.92 Ry The bmat matrix 2.20501 1.94681 0.00000 0.00000 1.72553 1.53257 0.00000 0.00000 0.00000 0.00000 -0.42737 -0.39638 0.00000 0.00000 -0.26890 -0.25634 The bmat + epsilon qq matrix 2.47470 1.94064 0.00000 0.00000 1.94062 1.52762 0.00000 0.00000 0.00000 0.00000 -0.57877 -0.38761 0.00000 0.00000 -0.38761 -0.24946 The qq matrix -0.15478 -0.12344 0.00000 0.00000 -0.12344 -0.09908 0.00000 0.00000 0.00000 0.00000 0.22377 0.17546 0.00000 0.00000 0.17546 0.13752 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 -0.1548 2 0: 1 0 -0.1235 2 0: 2 0 -0.0991 3 1: 1 0 0.0000 -0.0493 3 1: 2 0 0.0000 -0.0370 3 1: 3 1 0.2238 0.0000 0.0908 4 1: 1 0 0.0000 -0.0402 4 1: 2 0 0.0000 -0.0301 4 1: 3 1 0.1755 0.0000 0.0699 4 1: 4 1 0.1375 0.0000 0.0537 Required augmentation: BESSEL Suggested rho cutoff for augmentation: 37.78 Ry Estimated PAW energy = -40.138509 Ryd The PAW screened D coefficients 2.47472 1.94064 0.00000 0.00000 1.94064 1.52762 0.00000 0.00000 0.00000 0.00000 -0.57877 -0.38761 0.00000 0.00000 -0.38761 -0.24946 The PAW descreened D coefficients (US) 1.25652 0.97698 0.00000 0.00000 0.97698 0.75932 0.00000 0.00000 0.00000 0.00000 1.57198 1.29644 0.00000 0.00000 1.29644 1.06851 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- O atomic number is 8.00 dft = SLA PZ NOGX NOGC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250 1 Ry = 13.60569193 eV n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -37.5178 -18.7589 -510.4556 2 0 2S 1( 2.00) -1.7424 -0.8712 -23.7067 2 1 2P 1( 4.00) -0.6766 -0.3383 -9.2055 eps = 1.4E-15 iter = 28 Etot = -148.938663 Ry, -74.469332 Ha, -2026.413568 eV Ekin = 148.225414 Ry, 74.112707 Ha, 2016.709319 eV Encl = -354.286406 Ry, -177.143203 Ha, -4820.311699 eV Eh = 72.650174 Ry, 36.325087 Ha, 988.455883 eV Exc = -15.527845 Ry, -7.763922 Ha, -211.267071 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.2009 = 0.0545 r(max) = 0.1298 s(1S/2S) = -0.000000 s(2S/2S) = 1.000000 = 1.1486 = 1.6080 r(max) = 0.8786 s(2P/2P) = 1.000000 = 1.2645 = 2.1314 r(max) = 0.8151 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 1.65174 Computing logarithmic derivative in 1.65174 Computing the partial wave expansion no projector for channel: 2 ---------------------- Testing the pseudopotential ---------------------- O atomic number is 8.00 valence charge is 6.00 dft = SLA PZ NOGX NOGC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1095 r(mesh) = 99.04343 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) -1.74241 -1.74241 0.00000 2 1 2P 1( 4.00) -0.67659 -0.67659 0.00000 eps = 4.7E-16 iter = 1 Etot = -148.938663 Ry, -74.469332 Ha, -2026.413568 eV Etotps = -40.138509 Ry, -20.069255 Ha, -546.112191 eV Ekin = 33.200139 Ry, 16.600069 Ha, 451.710859 eV Encl = -85.105115 Ry, -42.552558 Ha, -1157.913979 eV Ehrt = 27.294312 Ry, 13.647156 Ha, 371.357999 eV Ecxc = -15.527845 Ry, -7.763922 Ha, -211.267071 eV (Ecc = -0.002575 Ry, -0.001287 Ha, -0.035030 eV) ---------------------- End of pseudopotential test ----------------------