Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:48 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 Message from routine scf: errors in KS equations --------------------------- All-electron run ---------------------------- H atomic number is 1.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh = 929 r(mesh) = 99.48432 xmin = -7.00 dx = 0.01250 1 Ry = 13.60569193 eV n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 1.00) -0.4772 -0.2386 -6.4927 2 1 2P 1( 0.00) -0.0000 -0.0000 -0.0000 eps = 7.0E-15 iter = 31 Etot = -0.917872 Ry, -0.458936 Ha, -12.488290 eV Ekin = 0.894487 Ry, 0.447244 Ha, 12.170117 eV Encl = -1.889245 Ry, -0.944623 Ha, -25.704487 eV Eh = 0.579617 Ry, 0.289809 Ha, 7.886092 eV Exc = -0.502732 Ry, -0.251366 Ha, -6.840012 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 1.6358 = 3.6635 r(max) = 1.0253 s(2P/2P) = 1.000000 = 15.5402 = 498.0518 r(max) = 6.1257 ------------------------ End of All-electron run ------------------------ --------------------- Generating PAW atomic setup -------------------- Generating local pot.: lloc=1, matching radius rcloc = 0.7500 Computing core charge for PAW: Integrated core pseudo-charge : 0.00 Wfc 1S rcut= 0.905 Using Troullier-Martins method Wfc-us 1S rcutus= 1.000 Estimated cut-off energy= 44.32 Ry Wfc 1S rcut= 0.905 Using Troullier-Martins method Wfc-us 1S rcutus= 1.000 Estimated cut-off energy= 45.66 Ry The bmat matrix -0.05621 -0.06153 -0.05631 -0.06157 The bmat + epsilon qq matrix -0.06061 -0.06104 -0.06104 -0.06103 The qq matrix 0.00922 0.00991 0.00991 0.01062 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 0.0092 2 0: 1 0 0.0099 2 0: 2 0 0.0106 Required augmentation: PSQ Q pseudized with Bessel functions Expected ecutrho= 220.9150 due to l1= 0 l2= 0 Estimated PAW energy = -0.917872 Ryd The PAW screened D coefficients -0.06062 -0.06104 -0.06104 -0.06103 The PAW descreened D coefficients (US) -0.01010 -0.00715 -0.00715 -0.00362 ------------------- End of pseudopotential generation ------------------- Message from routine scf: errors in KS equations --------------------------- All-electron run ---------------------------- H atomic number is 1.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh = 929 r(mesh) = 99.48432 xmin = -7.00 dx = 0.01250 1 Ry = 13.60569193 eV n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 1.00) -0.4772 -0.2386 -6.4927 2 1 2P 1( 0.00) -0.0000 -0.0000 -0.0000 eps = 7.0E-15 iter = 31 Etot = -0.917872 Ry, -0.458936 Ha, -12.488290 eV Ekin = 0.894487 Ry, 0.447244 Ha, 12.170117 eV Encl = -1.889245 Ry, -0.944623 Ha, -25.704487 eV Eh = 0.579617 Ry, 0.289809 Ha, 7.886092 eV Exc = -0.502732 Ry, -0.251366 Ha, -6.840012 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 1.6358 = 3.6635 r(max) = 1.0253 s(2P/2P) = 1.000000 = 15.5402 = 498.0518 r(max) = 6.1257 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 1.04474 Computing logarithmic derivative in 1.04474 Computing the partial wave expansion no projector for channel: 1 ---------------------- Testing the pseudopotential ---------------------- H atomic number is 1.00 valence charge is 1.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh = 929 r(mesh) = 99.48432 xmin = -7.00 dx = 0.01250 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 1S 1( 1.00) -0.47720 -0.47720 0.00000 2 1 2P 1( 0.00) -0.00000 -0.00000 -0.00000 eps = 3.1E-19 iter = 1 Etot = -0.917872 Ry, -0.458936 Ha, -12.488290 eV Etotps = -0.917872 Ry, -0.458936 Ha, -12.488290 eV Ekin = 0.894488 Ry, 0.447244 Ha, 12.170127 eV Encl = -1.889246 Ry, -0.944623 Ha, -25.704497 eV Ehrt = 0.579617 Ry, 0.289809 Ha, 7.886092 eV Ecxc = -0.502732 Ry, -0.251366 Ha, -6.840012 eV ---------------------- End of pseudopotential test ----------------------