Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:49 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-1s 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 = 1.6500 Computing core charge for PAW: Integrated core pseudo-charge : 0.00 Wfc 1S rcut= 1.001 Using Troullier-Martins method Wfc-us 1S rcutus= 1.780 Estimated cut-off energy= 17.40 Ry Wfc 2S rcut= 1.494 Using Troullier-Martins method Wfc-us 2S rcutus= 2.120 Estimated cut-off energy= 9.08 Ry Wfc 2S rcut= 1.494 Using Troullier-Martins method Wfc-us 2S rcutus= 2.120 Estimated cut-off energy= 9.41 Ry The bmat matrix -0.73958 -0.27511 -0.78154 0.21345 0.09374 0.26181 0.60544 0.26255 0.73388 The bmat + epsilon qq matrix -3.50684 -0.25965 -0.79053 0.49224 0.09332 0.26195 1.29062 0.26195 0.73391 The qq matrix 0.72614 -0.07315 -0.17979 -0.07315 0.00200 0.00282 -0.17979 0.00282 0.00064 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 0.7261 2 0: 1 0 0.1357 2 0: 2 0 0.0020 3 0: 1 0 0.3592 3 0: 2 0 0.0028 3 0: 3 0 0.0006 Required augmentation: PSQ Q pseudized with Bessel functions Expected ecutrho= 43.8039 due to l1= 0 l2= 0 Estimated PAW energy = -14.902887 Ryd The PAW screened D coefficients -3.50685 -0.30378 -0.76358 -0.30378 0.09332 0.26195 -0.76358 0.26195 0.73391 The PAW descreened D coefficients (US) -2.16955 0.00790 0.06817 0.00790 0.07031 0.19056 0.06817 0.19056 0.51606 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- Li-1s 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-1s atomic number is 3.00 valence charge 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 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 1S 1( 2.00) -3.81091 -3.81091 0.00000 1 0 2S 1( 1.00) -0.21124 -0.21124 0.00000 2 1 2P 1( 0.00) -0.08013 -0.08013 0.00000 eps = 5.6E-15 iter = 1 Etot = -14.902887 Ry, -7.451444 Ha, -202.764095 eV Etotps = -14.902887 Ry, -7.451444 Ha, -202.764090 eV Ekin = 14.803749 Ry, 7.401875 Ha, 201.415250 eV Encl = -34.196407 Ry, -17.098204 Ha, -465.265785 eV Ehrt = 8.063383 Ry, 4.031691 Ha, 109.707904 eV Ecxc = -3.573612 Ry, -1.786806 Ha, -48.621459 eV ---------------------- End of pseudopotential test ----------------------