Program LD1 v.6.1 (svn rev. 13369) starts on 3Jun2017 at 14:30:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "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/quote Serial version Waiting for input... Reading input from standard input PAW data will be used for GIPAW calculation --------------------------- All-electron run ---------------------------- Co dirac relativistic calculation atomic number is 27.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 Exchange-correlation = PBE ( 1 4 3 4 0 0) mesh =1193 r(mesh) = 99.89935 a.u. xmin = -7.00 dx = 0.01250 1 Ry = 13.60569193 eV, c = 137.03599966 n l j nl e(Ry) e(Ha) e(eV) Spin orbit split results 1 0 0.5 1S 1( 2.00) -557.948697545 -278.974348773 -7591.2780917 2 0 0.5 2S 1( 2.00) -66.049608163 -33.024804081 -898.6506208 2 1 0.5 2P 1( 2.00) -57.294522245 -28.647261122 -779.5316189 2 1 1.5 2P 1( 4.00) -56.205072444 -28.102536222 -764.7089006 3 0 0.5 3S 1( 2.00) -7.522322599 -3.761161299 -102.3464039 3 1 0.5 3P 1( 2.00) -4.912085237 -2.456042619 -66.8323185 3 1 1.5 3P 1( 4.00) -4.775902249 -2.387951125 -64.9794547 3 2 1.5 3D 1( 4.00) -0.609615741 -0.304807871 -8.2942440 3 2 2.5 3D 1( 3.00) -0.595501449 -0.297750724 -8.1022093 4 0 0.5 4S 1( 2.00) -0.401822343 -0.200911172 -5.4670710 4 1 0.5 4P 1( 0.00) -0.096149876 -0.048074938 -1.3081856 4 1 1.5 4P 1( 0.00) -0.092666358 -0.046333179 -1.2607899 Averaged results 1 0 1S 1( 2.00) -557.948697545 -278.974348773 -7591.2780917 2 0 2S 1( 2.00) -66.049608163 -33.024804081 -898.6506208 2 1 2P 1( 6.00) -56.568222378 -28.284111189 -769.6498067 3 0 3S 1( 2.00) -7.522322599 -3.761161299 -102.3464039 3 1 3P 1( 6.00) -4.821296579 -2.410648289 -65.5970760 3 2 3D 1( 7.00) -0.601147166 -0.300573583 -8.1790231 4 0 4S 1( 2.00) -0.401822343 -0.200911172 -5.4670710 4 1 4P 1( 0.00) -0.093827530 -0.046913765 -1.2765885 final scf error: 8.8E-15 reached in 28 iterations The valence states are: 3D,3D,4S,4P,4P, Total energy of the atom: Etot = -2786.377903 Ry, -1393.188951 Ha, -37910.599348 eV Kinetic energy: Ekin = 2828.264273 Ry, 1414.132137 Ha, 38480.492400 eV Ekinc= 2711.315270 Ry, 1355.657635 Ha, 36889.320290 eV Ekinv= 116.949003 Ry, 58.474502 Ha, 1591.172110 eV Interaction between the nucleus and the electrons: Encl = -6681.282353 Ry, -3340.641177 Ha, -90903.469395 eV Enclc= -6146.965040 Ry, -3073.482520 Ha, -83633.712640 eV Enclv= -534.317313 Ry, -267.158657 Ha, -7269.756755 eV Hartree energy: Eh = 1185.355947 Ry, 592.677974 Ha, 16127.587847 eV Ehcc = 810.825215 Ry, 405.412608 Ha, 11031.838089 eV Ehcv = 318.780457 Ry, 159.390229 Ha, 4337.228698 eV Ehvv = 55.750274 Ry, 27.875137 Ha, 758.521060 eV Exchange and correlation energy: Exc = -118.715770 Ry, -59.357885 Ha, -1615.210199 eV Estimated frozen-core energy from all-electron calculation: Efc = Ekinv + Enclv + Ehvv + Ehcv + Exc Ed = Etot - Efc Efc = -161.553348 Ry, -80.776674 Ha, -2198.045088 eV Ed = -2624.824555 Ry, -1312.412277 Ha, -35712.554260 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0562 = 0.0042 r(max) = 0.0366 LC norm = 0.99054944 + SC norm = 0.00945056 = 1.00000000 s(1S/2S) = 0.000000 s(1S/3S) = -0.000000 s(1S/4S) = 0.000000 s(2S/2S) = 1.000000 = 0.2553 = 0.0770 r(max) = 0.2131 LC norm = 0.99824644 + SC norm = 0.00175356 = 1.00000000 s(2S/3S) = 0.000000 s(2S/4S) = 0.000000 s(2P/2P) = 1.000000 = 0.2228 = 0.0611 r(max) = 0.1702 LC norm = 0.99826365 + SC norm = 0.00173635 = 1.00000000 s(2P/3P) = 0.000000 s(2P/4P) = 0.000000 s(2P/2P) = 1.000000 = 0.2259 = 0.0627 r(max) = 0.1723 LC norm = 0.99828939 + SC norm = 0.00171061 = 1.00000000 s(2P/3P) = 0.000000 s(2P/4P) = 0.000000 s(3S/3S) = 1.000000 = 0.7736 = 0.6914 r(max) = 0.6648 LC norm = 0.99961621 + SC norm = 0.00038379 = 1.00000000 s(3S/4S) = 0.000000 s(3P/3P) = 1.000000 = 0.8096 = 0.7741 r(max) = 0.6731 LC norm = 0.99965873 + SC norm = 0.00034127 = 1.00000000 s(3P/4P) = 0.000000 s(3P/3P) = 1.000000 = 0.8193 = 0.7929 r(max) = 0.6816 LC norm = 0.99966516 + SC norm = 0.00033484 = 1.00000000 s(3P/4P) = -0.000000 s(3D/3D) = 1.000000 = 1.0675 = 1.5455 r(max) = 0.6648 LC norm = 0.99978641 + SC norm = 0.00021359 = 1.00000000 s(3D/3D) = 1.000000 = 1.0750 = 1.5693 r(max) = 0.6731 LC norm = 0.99978835 + SC norm = 0.00021165 = 1.00000000 s(4S/4S) = 1.000000 = 2.8945 = 9.7944 r(max) = 2.3202 LC norm = 0.99996790 + SC norm = 0.00003210 = 1.00000000 s(4P/4P) = 1.000000 = 4.3810 = 23.3181 r(max) = 3.2113 LC norm = 0.99998618 + SC norm = 0.00001382 = 1.00000000 s(4P/4P) = 1.000000 = 4.4448 = 24.0010 r(max) = 3.2517 LC norm = 0.99998658 + SC norm = 0.00001342 = 1.00000000 LC charge = 26.96293365 + SC charge = 0.03706635 = 27.00000000 ------------------------ End of All-electron run ------------------------ --------------------- Generating PAW atomic setup -------------------- Generating local pot.: lloc=1, j= 0.50, matching radius rcloc = 3.2000 Generating local pot.: lloc=1, j= 1.50, matching radius rcloc = 3.2000 Computing core charge for nlcc: r > 0.44 : true rho core r < 0.44 : rho core = a sin(br)/r a= 24.67 b= 4.63 Integrated core pseudo-charge : 9.74 Fully relativistic calculation: |psi|^2 Wfc 3D LC norm = 0.99978641 SC norm = 0.00021358 missing 0.00000001 Speed at rcutus 0.285 a.u., v/c = 0.002079, (v/c)^2 = 0.00000432 Wfc 3D LC norm = 0.99978835 SC norm = 0.00021150 missing 0.00000014 Speed at rcutus 0.305 a.u., v/c = 0.002225, (v/c)^2 = 0.00000495 Wfc 4S LC norm = 0.99996790 SC norm = 0.00003082 missing 0.00000129 Speed at rcutus 0.469 a.u., v/c = 0.003421, (v/c)^2 = 0.00001170 Wfc 3D rcut= 0.802 Using Troullier-Martins method Wfc 3D rcut= 0.802 Using Troullier-Martins method Wfc 3D rcut= 0.802 Using Troullier-Martins method Wfc 3D rcut= 0.802 Using Troullier-Martins method Wfc 4S rcut= 2.409 Using Troullier-Martins method Wfc 4S rcut= 2.409 Using Troullier-Martins method The bmat matrix -15.08283 0.00000 0.00000 0.00000 -14.91824 0.00000 0.00000 0.00000 -0.00849 The bmat + epsilon qq matrix -15.08283 0.00000 0.00000 0.00000 -14.91824 0.00000 0.00000 0.00000 -0.00849 The qq matrix 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 WARNING: __PAW_FROM_NC__ multipoles (all-electron charge) - (pseudo charge) ns l1:ns1 l2 l=0 l=1 l=2 l=3 l=4 l=5 1 2: 1 2 0.0002 0.0000 0.0000 0.0000 0.0000 2 2: 1 2 -0.0002 0.0000 -0.0001 0.0000 -0.0000 2 2: 2 2 0.0002 0.0000 0.0002 0.0000 0.0004 3 0: 1 2 0.0000 0.0000 0.0000 3 0: 2 2 0.0000 0.0000 0.0000 3 0: 3 0 0.0000 Required augmentation: GAUSS radius: 0.590000 Message from routine us2paw: GAUSS augmentation functions are ususally harder than BESSEL; use BESSEL instead unless you have discontinuity in local potential Estimated PAW energy = -78.583819 Ryd The PAW screened D coefficients -15.08296 0.00000 0.00000 0.00000 -14.91837 0.00000 0.00000 0.00000 -0.00850 The PAW descreened D coefficients (US) -15.08237 0.00000 0.00000 0.00000 -14.91742 0.00000 0.00000 0.00000 -0.00848 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- Co dirac relativistic calculation atomic number is 27.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) mesh =1193 r(mesh) = 99.89935 a.u. xmin = -7.00 dx = 0.01250 1 Ry = 13.60569193 eV, c = 137.03599966 n l j nl e(Ry) e(Ha) e(eV) Spin orbit split results 1 0 0.5 1S 1( 2.00) -557.948697545 -278.974348773 -7591.2780917 2 0 0.5 2S 1( 2.00) -66.049608163 -33.024804081 -898.6506208 2 1 0.5 2P 1( 2.00) -57.294522245 -28.647261122 -779.5316189 2 1 1.5 2P 1( 4.00) -56.205072444 -28.102536222 -764.7089006 3 0 0.5 3S 1( 2.00) -7.522322599 -3.761161299 -102.3464039 3 1 0.5 3P 1( 2.00) -4.912085237 -2.456042619 -66.8323185 3 1 1.5 3P 1( 4.00) -4.775902249 -2.387951125 -64.9794547 3 2 1.5 3D 1( 4.00) -0.609615741 -0.304807871 -8.2942440 3 2 2.5 3D 1( 3.00) -0.595501449 -0.297750724 -8.1022093 4 0 0.5 4S 1( 2.00) -0.401822343 -0.200911172 -5.4670710 4 1 0.5 4P 1( 0.00) -0.096149876 -0.048074938 -1.3081856 4 1 1.5 4P 1( 0.00) -0.092666358 -0.046333179 -1.2607899 Averaged results 1 0 1S 1( 2.00) -557.948697545 -278.974348773 -7591.2780917 2 0 2S 1( 2.00) -66.049608163 -33.024804081 -898.6506208 2 1 2P 1( 6.00) -56.568222378 -28.284111189 -769.6498067 3 0 3S 1( 2.00) -7.522322599 -3.761161299 -102.3464039 3 1 3P 1( 6.00) -4.821296579 -2.410648289 -65.5970760 3 2 3D 1( 7.00) -0.601147166 -0.300573583 -8.1790231 4 0 4S 1( 2.00) -0.401822343 -0.200911172 -5.4670710 4 1 4P 1( 0.00) -0.093827530 -0.046913765 -1.2765885 final scf error: 8.8E-15 reached in 28 iterations The valence states are: 3D,3D,4S, Total energy of the atom: Etot = -2786.377903 Ry, -1393.188951 Ha, -37910.599348 eV Kinetic energy: Ekin = 2828.264273 Ry, 1414.132137 Ha, 38480.492400 eV Ekinc= 2711.315270 Ry, 1355.657635 Ha, 36889.320290 eV Ekinv= 116.949003 Ry, 58.474502 Ha, 1591.172110 eV Interaction between the nucleus and the electrons: Encl = -6681.282353 Ry, -3340.641177 Ha, -90903.469395 eV Enclc= -6146.965040 Ry, -3073.482520 Ha, -83633.712640 eV Enclv= -534.317313 Ry, -267.158657 Ha, -7269.756755 eV Hartree energy: Eh = 1185.355947 Ry, 592.677974 Ha, 16127.587847 eV Ehcc = 810.825215 Ry, 405.412608 Ha, 11031.838089 eV Ehcv = 318.780457 Ry, 159.390229 Ha, 4337.228698 eV Ehvv = 55.750274 Ry, 27.875137 Ha, 758.521060 eV Exchange and correlation energy: Exc = -118.715770 Ry, -59.357885 Ha, -1615.210199 eV Estimated frozen-core energy from all-electron calculation: Efc = Ekinv + Enclv + Ehvv + Ehcv + Exc Ed = Etot - Efc Efc = -161.553348 Ry, -80.776674 Ha, -2198.045088 eV Ed = -2624.824555 Ry, -1312.412277 Ha, -35712.554260 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0562 = 0.0042 r(max) = 0.0366 LC norm = 0.99054944 + SC norm = 0.00945056 = 1.00000000 s(1S/2S) = 0.000000 s(1S/3S) = -0.000000 s(1S/4S) = 0.000000 s(2S/2S) = 1.000000 = 0.2553 = 0.0770 r(max) = 0.2131 LC norm = 0.99824644 + SC norm = 0.00175356 = 1.00000000 s(2S/3S) = 0.000000 s(2S/4S) = 0.000000 s(2P/2P) = 1.000000 = 0.2228 = 0.0611 r(max) = 0.1702 LC norm = 0.99826365 + SC norm = 0.00173635 = 1.00000000 s(2P/3P) = 0.000000 s(2P/4P) = 0.000000 s(2P/2P) = 1.000000 = 0.2259 = 0.0627 r(max) = 0.1723 LC norm = 0.99828939 + SC norm = 0.00171061 = 1.00000000 s(2P/3P) = 0.000000 s(2P/4P) = 0.000000 s(3S/3S) = 1.000000 = 0.7736 = 0.6914 r(max) = 0.6648 LC norm = 0.99961621 + SC norm = 0.00038379 = 1.00000000 s(3S/4S) = 0.000000 s(3P/3P) = 1.000000 = 0.8096 = 0.7741 r(max) = 0.6731 LC norm = 0.99965873 + SC norm = 0.00034127 = 1.00000000 s(3P/4P) = 0.000000 s(3P/3P) = 1.000000 = 0.8193 = 0.7929 r(max) = 0.6816 LC norm = 0.99966516 + SC norm = 0.00033484 = 1.00000000 s(3P/4P) = -0.000000 s(3D/3D) = 1.000000 = 1.0675 = 1.5455 r(max) = 0.6648 LC norm = 0.99978641 + SC norm = 0.00021359 = 1.00000000 s(3D/3D) = 1.000000 = 1.0750 = 1.5693 r(max) = 0.6731 LC norm = 0.99978835 + SC norm = 0.00021165 = 1.00000000 s(4S/4S) = 1.000000 = 2.8945 = 9.7944 r(max) = 2.3202 LC norm = 0.99996790 + SC norm = 0.00003210 = 1.00000000 s(4P/4P) = 1.000000 = 4.3810 = 23.3181 r(max) = 3.2113 LC norm = 0.99998618 + SC norm = 0.00001382 = 1.00000000 s(4P/4P) = 1.000000 = 4.4448 = 24.0010 r(max) = 3.2517 LC norm = 0.99998658 + SC norm = 0.00001342 = 1.00000000 LC charge = 26.96293365 + SC charge = 0.03706635 = 27.00000000 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.88762 Warning: n=3, l=2 expected 0 nodes, found 1 Setting wfc to zero for this iteration (This warning will only be printed once per wavefunction) Computing logarithmic derivative in 2.88762 Computing the partial wave expansion no projector for channel: 1 no projector for channel: 1 ---------------------- Testing the pseudopotential ---------------------- Co dirac relativistic calculation atomic number is 27.00 valence charge is 9.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1193 r(mesh) = 99.89935 xmin = -7.00 dx = 0.01250 n l j nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 3 2 1.5 3D 1( 4.00) -0.60962 -0.60935 -0.00026678 3 2 2.5 3D 1( 3.00) -0.59550 -0.59567 0.00016656 1 0 0.5 4S 1( 2.00) -0.40182 -0.40183 0.00000302 eps = 6.1E-15 iter = 26 Etot = -2786.377903 Ry, -1393.188951 Ha, -37910.599348 eV Etotps = -78.582737 Ry, -39.291368 Ha, -1069.172505 eV Etotfc = -161.553348 Ry, -80.776674 Ha, -2198.045088 eV Ekin = 1.719591 Ry, 0.859795 Ha, 23.396222 eV Encl = -100.330185 Ry, -50.165093 Ha, -1365.061594 eV Ehrt = 55.464904 Ry, 27.732452 Ha, 754.638403 eV Ecxc = -35.437046 Ry, -17.718523 Ha, -482.145537 eV (Ecc = -19.494240 Ry, -9.747120 Ha, -265.232619 eV) ---------------------- End of pseudopotential test ----------------------