Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:27 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 ---------------------------- Be atomic number is 4.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1041 r(mesh) = 100.85720 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) -7.8052 -3.9026 -106.1956 2 0 2S 1( 2.00) -0.4122 -0.2061 -5.6089 2 1 2P 1( 0.00) -0.1484 -0.0742 -2.0196 eps = 7.1E-15 iter = 25 Etot = -29.260119 Ry, -14.630059 Ha, -398.104165 eV Ekin = 29.116605 Ry, 14.558302 Ha, 396.151557 eV Encl = -67.276014 Ry, -33.638007 Ha, -915.336715 eV Eh = 14.337510 Ry, 7.168755 Ha, 195.071744 eV Exc = -5.438220 Ry, -2.719110 Ha, -73.990750 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.4209 = 0.2417 r(max) = 0.2661 s(1S/2S) = -0.000000 s(2S/2S) = 1.000000 = 2.6039 = 8.1486 r(max) = 2.0415 s(2P/2P) = 1.000000 = 3.2182 = 13.2379 r(max) = 2.2846 ------------------------ End of All-electron run ------------------------ --------------------- Generating PAW atomic setup -------------------- Generating local pot.: lloc=2, matching radius rcloc = 1.6000 Computing core charge for nlcc: r > 1.40 : true rho core Core charge pseudized with two Bessel functions Integrated core pseudo-charge : 0.26 Wfc 2S rcut= 1.512 Using Troullier-Martins method Wfc-us 2S rcutus= 1.590 Estimated cut-off energy= 16.59 Ry Wfc 2S rcut= 1.512 Using Troullier-Martins method Wfc-us 2S rcutus= 1.590 Estimated cut-off energy= 18.86 Ry Wfc 2P rcut= 1.512 Using Troullier-Martins method Wfc-us 2P rcutus= 1.590 Estimated cut-off energy= 28.77 Ry Wfc 2P rcut= 1.512 Using Troullier-Martins method Wfc-us 2P rcutus= 1.590 Estimated cut-off energy= 29.20 Ry The bmat matrix 0.27995 0.43308 0.00000 0.00000 0.41051 0.64009 0.00000 0.00000 0.00000 0.00000 -0.02217 -0.03323 0.00000 0.00000 -0.03103 -0.04646 The bmat + epsilon qq matrix 0.28319 0.41717 0.00000 0.00000 0.41675 0.61087 0.00000 0.00000 0.00000 0.00000 -0.02305 -0.03234 0.00000 0.00000 -0.03234 -0.04515 The qq matrix -0.00785 -0.01515 0.00000 0.00000 -0.01515 -0.02783 0.00000 0.00000 0.00000 0.00000 0.00596 0.00883 0.00000 0.00000 0.00883 0.01306 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 -0.0079 2 0: 1 0 -0.0154 2 0: 2 0 -0.0278 3 1: 1 0 0.0000 0.0142 3 1: 2 0 0.0000 0.0190 3 1: 3 1 0.0060 0.0000 0.0023 4 1: 1 0 0.0000 0.0200 4 1: 2 0 0.0000 0.0268 4 1: 3 1 0.0088 0.0000 0.0036 4 1: 4 1 0.0131 0.0000 0.0054 Required augmentation: BESSEL Suggested rho cutoff for augmentation: 27.68 Ry Estimated PAW energy = -6.542327 Ryd The PAW screened D coefficients 0.28319 0.41687 0.00000 0.00000 0.41687 0.61087 0.00000 0.00000 0.00000 0.00000 -0.02305 -0.03234 0.00000 0.00000 -0.03234 -0.04515 The PAW descreened D coefficients (US) 0.30124 0.41767 0.00000 0.00000 0.41767 0.57829 0.00000 0.00000 0.00000 0.00000 0.01327 0.02119 0.00000 0.00000 0.02119 0.03364 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- Be atomic number is 4.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1041 r(mesh) = 100.85720 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) -7.8052 -3.9026 -106.1956 2 0 2S 1( 2.00) -0.4122 -0.2061 -5.6089 2 1 2P 1( 0.00) -0.1484 -0.0742 -2.0196 eps = 7.1E-15 iter = 25 Etot = -29.260119 Ry, -14.630059 Ha, -398.104165 eV Ekin = 29.116605 Ry, 14.558302 Ha, 396.151557 eV Encl = -67.276014 Ry, -33.638007 Ha, -915.336715 eV Eh = 14.337510 Ry, 7.168755 Ha, 195.071744 eV Exc = -5.438220 Ry, -2.719110 Ha, -73.990750 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.4209 = 0.2417 r(max) = 0.2661 s(1S/2S) = -0.000000 s(2S/2S) = 1.000000 = 2.6039 = 8.1486 r(max) = 2.0415 s(2P/2P) = 1.000000 = 3.2182 = 13.2379 r(max) = 2.2846 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 1.64046 Computing logarithmic derivative in 1.64046 Computing the partial wave expansion no projector for channel: 2 ---------------------- Testing the pseudopotential ---------------------- Be atomic number is 4.00 valence charge is 2.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1041 r(mesh) = 100.85720 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) -0.41224 -0.41224 0.00000 2 1 2P 1( 0.00) -0.14844 -0.14843 -0.00000 eps = 4.8E-17 iter = 3 Etot = -29.260119 Ry, -14.630059 Ha, -398.104165 eV Etotps = -6.542327 Ry, -3.271164 Ha, -89.012888 eV Ekin = 2.256327 Ry, 1.128163 Ha, 30.698884 eV Encl = -4.757381 Ry, -2.378690 Ha, -64.727460 eV Ehrt = 1.396948 Ry, 0.698474 Ha, 19.006441 eV Ecxc = -5.438221 Ry, -2.719110 Ha, -73.990753 eV (Ecc = -0.171799 Ry, -0.085900 Ha, -2.337448 eV) ---------------------- End of pseudopotential test ----------------------