Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:56 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 =PBE 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) -37.7973 -18.8987 -514.2587 2 0 2S 1( 2.00) -1.7577 -0.8788 -23.9147 2 1 2P 1( 4.00) -0.6643 -0.3321 -9.0378 eps = 3.0E-15 iter = 35 Etot = -149.890997 Ry, -74.945498 Ha, -2039.370725 eV Ekin = 149.468654 Ry, 74.734327 Ha, 2033.624454 eV Encl = -355.645040 Ry, -177.822520 Ha, -4838.796850 eV Eh = 72.821009 Ry, 36.410504 Ha, 990.780208 eV Exc = -16.535619 Ry, -8.267809 Ha, -224.978537 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.1997 = 0.0539 r(max) = 0.1298 s(1S/2S) = -0.000000 s(2S/2S) = 1.000000 = 1.1407 = 1.5839 r(max) = 0.8677 s(2P/2P) = 1.000000 = 1.2656 = 2.1371 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= 26.90 Ry Wfc 2S rcut= 0.996 Using Troullier-Martins method Wfc-us 2S rcutus= 1.344 Estimated cut-off energy= 35.75 Ry Wfc 2P rcut= 0.996 Using Troullier-Martins method Wfc-us 2P rcutus= 1.561 Estimated cut-off energy= 32.37 Ry Wfc 2P rcut= 0.996 Using Troullier-Martins method Wfc-us 2P rcutus= 1.561 Estimated cut-off energy= 37.78 Ry The bmat matrix 2.23242 1.96555 0.00000 0.00000 1.73677 1.53856 0.00000 0.00000 0.00000 0.00000 -0.42165 -0.39031 0.00000 0.00000 -0.26673 -0.25338 The bmat + epsilon qq matrix 2.51281 1.95922 0.00000 0.00000 1.95921 1.53350 0.00000 0.00000 0.00000 0.00000 -0.56805 -0.38166 0.00000 0.00000 -0.38166 -0.24659 The qq matrix -0.15952 -0.12655 0.00000 0.00000 -0.12655 -0.10105 0.00000 0.00000 0.00000 0.00000 0.22039 0.17303 0.00000 0.00000 0.17303 0.13577 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 -0.1595 2 0: 1 0 -0.1266 2 0: 2 0 -0.1010 3 1: 1 0 0.0000 -0.0480 3 1: 2 0 0.0000 -0.0359 3 1: 3 1 0.2204 0.0000 0.0895 4 1: 1 0 0.0000 -0.0394 4 1: 2 0 0.0000 -0.0293 4 1: 3 1 0.1730 0.0000 0.0691 4 1: 4 1 0.1358 0.0000 0.0532 Required augmentation: BESSEL Suggested rho cutoff for augmentation: 31.72 Ry Estimated PAW energy = -41.130257 Ryd The PAW screened D coefficients 2.51281 1.95922 0.00000 0.00000 1.95922 1.53350 0.00000 0.00000 0.00000 0.00000 -0.56805 -0.38166 0.00000 0.00000 -0.38166 -0.24659 The PAW descreened D coefficients (US) 1.38566 1.07456 0.00000 0.00000 1.07456 0.83347 0.00000 0.00000 0.00000 0.00000 1.29222 1.07704 0.00000 0.00000 1.07704 0.89643 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- O atomic number is 8.00 dft = SLA PW PBX PBC 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) -37.7973 -18.8987 -514.2587 2 0 2S 1( 2.00) -1.7577 -0.8788 -23.9147 2 1 2P 1( 4.00) -0.6643 -0.3321 -9.0378 eps = 3.0E-15 iter = 35 Etot = -149.890997 Ry, -74.945498 Ha, -2039.370725 eV Ekin = 149.468654 Ry, 74.734327 Ha, 2033.624454 eV Encl = -355.645040 Ry, -177.822520 Ha, -4838.796850 eV Eh = 72.821009 Ry, 36.410504 Ha, 990.780208 eV Exc = -16.535619 Ry, -8.267809 Ha, -224.978537 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.1997 = 0.0539 r(max) = 0.1298 s(1S/2S) = -0.000000 s(2S/2S) = 1.000000 = 1.1407 = 1.5839 r(max) = 0.8677 s(2P/2P) = 1.000000 = 1.2656 = 2.1371 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 PW PBX PBC 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) -1.75770 -1.75770 0.00000 2 1 2P 1( 4.00) -0.66426 -0.66426 -0.00000 eps = 8.6E-15 iter = 3 Etot = -149.890997 Ry, -74.945498 Ha, -2039.370725 eV Etotps = -41.130250 Ry, -20.565125 Ha, -559.605517 eV Ekin = 33.158249 Ry, 16.579125 Ha, 451.140926 eV Encl = -85.097619 Ry, -42.548810 Ha, -1157.811989 eV Ehrt = 27.344736 Ry, 13.672368 Ha, 372.044053 eV Ecxc = -16.535617 Ry, -8.267808 Ha, -224.978507 eV (Ecc = -0.002996 Ry, -0.001498 Ha, -0.040767 eV) ---------------------- End of pseudopotential test ----------------------