Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:51 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 ---------------------------- Li atomic number is 3.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1017 r(mesh) = 99.62247 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) -3.8109 -1.9055 -51.8501 2 0 2S 1( 1.00) -0.2112 -0.1056 -2.8740 2 1 2P 1( 0.00) -0.0801 -0.0401 -1.0902 eps = 5.0E-15 iter = 23 Etot = -14.902887 Ry, -7.451444 Ha, -202.764095 eV Ekin = 14.803738 Ry, 7.401869 Ha, 201.415098 eV Encl = -34.196397 Ry, -17.098198 Ha, -465.265641 eV Eh = 8.063383 Ry, 4.031692 Ha, 109.707908 eV Exc = -3.573612 Ry, -1.786806 Ha, -48.621461 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.5820 = 0.4658 r(max) = 0.3593 s(1S/2S) = -0.000000 s(2S/2S) = 1.000000 = 3.9075 = 18.2033 r(max) = 3.1233 s(2P/2P) = 1.000000 = 5.0406 = 31.4559 r(max) = 3.8148 ------------------------ End of All-electron run ------------------------ --------------------- Generating PAW atomic setup -------------------- Generating local pot.: lloc=1, matching radius rcloc = 2.0000 Computing core charge for nlcc: r > 1.80 : true rho core Core charge pseudized with two Bessel functions Integrated core pseudo-charge : 0.36 Wfc 2S rcut= 1.494 Using Troullier-Martins method Wfc-us 2S rcutus= 2.068 Estimated cut-off energy= 9.50 Ry Wfc 2S rcut= 1.494 Using Troullier-Martins method Wfc-us 2S rcutus= 2.068 Estimated cut-off energy= 11.39 Ry The bmat matrix 0.09868 0.29329 0.29186 0.90142 The bmat + epsilon qq matrix 0.09794 0.29237 0.29205 0.86838 The qq matrix 0.00349 -0.00088 -0.00088 -0.03147 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 0.0035 2 0: 1 0 -0.0011 2 0: 2 0 -0.0315 Required augmentation: PSQ Q pseudized with Bessel functions Expected ecutrho= 42.9849 due to l1= 0 l2= 0 Estimated PAW energy = -3.699065 Ryd The PAW screened D coefficients 0.09794 0.29210 0.29210 0.86837 The PAW descreened D coefficients (US) 0.15840 0.38827 0.38827 0.95555 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- Li atomic number is 3.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1017 r(mesh) = 99.62247 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) -3.8109 -1.9055 -51.8501 2 0 2S 1( 1.00) -0.2112 -0.1056 -2.8740 2 1 2P 1( 0.00) -0.0801 -0.0401 -1.0902 eps = 5.0E-15 iter = 23 Etot = -14.902887 Ry, -7.451444 Ha, -202.764095 eV Ekin = 14.803738 Ry, 7.401869 Ha, 201.415098 eV Encl = -34.196397 Ry, -17.098198 Ha, -465.265641 eV Eh = 8.063383 Ry, 4.031692 Ha, 109.707908 eV Exc = -3.573612 Ry, -1.786806 Ha, -48.621461 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.5820 = 0.4658 r(max) = 0.3593 s(1S/2S) = -0.000000 s(2S/2S) = 1.000000 = 3.9075 = 18.2033 r(max) = 3.1233 s(2P/2P) = 1.000000 = 5.0406 = 31.4559 r(max) = 3.8148 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.44772 Computing logarithmic derivative in 2.44772 Computing the partial wave expansion no projector for channel: 1 ---------------------- Testing the pseudopotential ---------------------- Li atomic number is 3.00 valence charge is 1.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1017 r(mesh) = 99.62247 xmin = -7.00 dx = 0.01250 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 2S 1( 1.00) -0.21124 -0.21124 0.00000 eps = 1.9E-25 iter = 1 Etot = -14.902887 Ry, -7.451444 Ha, -202.764095 eV Etotps = -3.699065 Ry, -1.849532 Ha, -50.328336 eV Ekin = 0.464746 Ry, 0.232373 Ha, 6.323187 eV Encl = -0.822483 Ry, -0.411242 Ha, -11.190452 eV Ehrt = 0.232284 Ry, 0.116142 Ha, 3.160390 eV Ecxc = -3.573612 Ry, -1.786806 Ha, -48.621461 eV (Ecc = -0.202349 Ry, -0.101175 Ha, -2.753101 eV) ---------------------- End of pseudopotential test ----------------------