Program LD1 v.6.8 starts on 23Nov2021 at 17:49:14 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 1 processor cores Number of MPI processes: 1 Threads/MPI process: 1 MPI processes distributed on 1 nodes 6311 MiB available memory on the printing compute node when the environment starts Reading input from Mn.optb86b-spn-paw.1.0.1.in --------------------------- All-electron run ---------------------------- Mn scalar relativistic calculation atomic number is 25.00 dft =OPTB86B lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 Exchange-correlation= OPTB86B ( 1 4 24 1 0 0 0) mesh =1187 r(mesh) = 100.09544 a.u. xmin = -7.00 dx = 0.01250 1 Ry = 13.60569312 eV, c = 137.03599908 n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -472.1320 -236.0660 -6423.6827 2 0 2S 1( 2.00) -54.6287 -27.3144 -743.2616 2 1 2P 1( 6.00) -46.2805 -23.1403 -629.6787 3 0 3S 1( 2.00) -6.2995 -3.1497 -85.7086 3 1 3P 1( 6.00) -4.0051 -2.0026 -54.4923 4 0 4S 1( 2.00) -0.3775 -0.1887 -5.1357 4 1 4P 1( 0.00) -0.1012 -0.0506 -1.3768 3 2 3D 1( 5.00) -0.4981 -0.2490 -6.7764 final scf error: 9.5E-15 reached in 29 iterations Etot = -2314.423603 Ry, -1157.211802 Ha, -31489.337303 eV Ekin = 2339.883817 Ry, 1169.941908 Ha, 31835.741157 eV Encl = -5527.261527 Ry, -2763.630763 Ha, -75202.224145 eV Eh = 974.576263 Ry, 487.288132 Ha, 13259.785559 eV Exc = -101.622156 Ry, -50.811078 Ha, -1382.639874 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0609 = 0.0050 r(max) = 0.0400 s(1S/2S) = -0.002904 s(1S/3S) = -0.001065 s(1S/4S) = -0.000273 s(2S/2S) = 1.000000 = 0.2796 = 0.0923 r(max) = 0.2331 s(2S/3S) = -0.000603 s(2S/4S) = -0.000152 s(2P/2P) = 1.000000 = 0.2472 = 0.0752 r(max) = 0.1885 s(2P/3P) = -0.000476 s(2P/4P) = -0.000082 s(3S/3S) = 1.000000 = 0.8521 = 0.8384 r(max) = 0.7361 s(3S/4S) = -0.000087 s(3P/3P) = 1.000000 = 0.9049 = 0.9664 r(max) = 0.7547 s(3P/4P) = -0.000050 s(4S/4S) = 1.000000 = 3.0876 = 11.0767 r(max) = 2.5058 s(4P/4P) = 1.000000 = 4.5142 = 24.5930 r(max) = 3.4251 s(3D/3D) = 1.000000 = 1.2249 = 2.0347 r(max) = 0.7642 ------------------------ End of All-electron run ------------------------ --------------------- Generating PAW atomic setup -------------------- Generating local potential from pseudized AE potential: Matching radius rcloc = 1.9000 Local pseudo, rcloc= 1.880 Estimated cut-off energy= 6.96 Ry Computing core charge for nlcc: r > 0.70 : true rho core Core charge pseudized with two Bessel functions Integrated core pseudo-charge : 1.43 Wfc-us 3S rcutus= 1.701 Estimated cut-off energy= 19.54 Ry Wfc-us 4S rcutus= 1.618 Estimated cut-off energy= 44.10 Ry Wfc-us 3P rcutus= 1.880 Estimated cut-off energy= 24.71 Ry Wfc-us 4P rcutus= 1.880 Estimated cut-off energy= 19.35 Ry Wfc-us 3D rcutus= 1.618 Estimated cut-off energy= 44.27 Ry Wfc-us 3D rcutus= 1.618 Estimated cut-off energy= 45.72 Ry The bmat matrix -2.33029 0.43702 0.00000 0.00000 0.00000 0.00000 -1.00008 -0.23855 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.45895 -0.80909 0.00000 0.00000 0.00000 0.00000 0.35838 0.26434 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.59076 -0.93714 0.00000 0.00000 0.00000 0.00000 -0.89401 -0.52676 The bmat + epsilon qq matrix -3.20638 0.52865 0.00000 0.00000 0.00000 0.00000 0.52915 -0.15115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -3.82626 -0.70313 0.00000 0.00000 0.00000 0.00000 -0.70261 0.29209 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.77501 -1.00243 0.00000 0.00000 0.00000 0.00000 -1.00241 -0.56518 The qq matrix 0.13907 -0.24276 0.00000 0.00000 0.00000 0.00000 -0.24276 -0.23154 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59107 0.26491 0.00000 0.00000 0.00000 0.00000 0.26491 0.06937 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.36993 0.21766 0.00000 0.00000 0.00000 0.00000 0.21766 0.12805 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 0.1391 2 0: 1 0 -0.2428 2 0: 2 0 -0.2315 3 1: 1 0 0.0000 -0.3292 3 1: 2 0 0.0000 0.0328 3 1: 3 1 0.5911 0.0000 0.3642 4 1: 1 0 0.0000 -0.2046 4 1: 2 0 0.0000 -0.0240 4 1: 3 1 0.2649 0.0000 0.1536 4 1: 4 1 0.0694 0.0000 0.0102 5 2: 1 0 0.0000 0.0000 0.1746 5 2: 2 0 0.0000 0.0000 -0.0260 5 2: 3 1 0.0000 -0.3230 0.0000 -0.2347 5 2: 4 1 0.0000 -0.1703 0.0000 -0.1357 5 2: 5 2 0.3699 0.0000 0.1813 0.0000 0.1255 6 2: 1 0 0.0000 0.0000 0.1026 6 2: 2 0 0.0000 0.0000 -0.0144 6 2: 3 1 0.0000 -0.1877 0.0000 -0.1348 6 2: 4 1 0.0000 -0.0976 0.0000 -0.0762 6 2: 5 2 0.2177 0.0000 0.1062 0.0000 0.0732 6 2: 6 2 0.1280 0.0000 0.0621 0.0000 0.0427 Required augmentation: PSQ radius: 1.300000 Q pseudized with Bessel functions Expected ecutrho= 244.1260 due to l1= 2 l2= 2 Estimated PAW energy = -283.642718 Ryd The PAW screened D coefficients -3.20638 0.52915 0.00000 0.00000 0.00000 0.00000 0.52915 -0.15115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -3.82626 -0.70261 0.00000 0.00000 0.00000 0.00000 -0.70261 0.29209 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.77501 -1.00241 0.00000 0.00000 0.00000 0.00000 -1.00241 -0.56518 The PAW descreened D coefficients (US) -1.61468 -1.05853 0.00000 0.00000 0.00000 0.00000 -1.05853 -1.94878 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72763 1.40105 0.00000 0.00000 0.00000 0.00000 1.40105 1.07103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.05368 0.67375 0.00000 0.00000 0.00000 0.00000 0.67375 0.42714 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- Mn scalar relativistic calculation atomic number is 25.00 dft = SLA PW OB86 P86 lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 Exchange-correlation= SLA PW OB86 P86 ( 1 4 24 1 0 0 0) mesh =1187 r(mesh) = 100.09544 a.u. xmin = -7.00 dx = 0.01250 1 Ry = 13.60569312 eV, c = 137.03599908 n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -472.1320 -236.0660 -6423.6827 2 0 2S 1( 2.00) -54.6287 -27.3144 -743.2616 2 1 2P 1( 6.00) -46.2805 -23.1403 -629.6787 3 0 3S 1( 2.00) -6.2995 -3.1497 -85.7086 3 1 3P 1( 6.00) -4.0051 -2.0026 -54.4923 4 0 4S 1( 2.00) -0.3775 -0.1887 -5.1357 4 1 4P 1( 0.00) -0.1012 -0.0506 -1.3768 3 2 3D 1( 5.00) -0.4981 -0.2490 -6.7764 final scf error: 9.5E-15 reached in 29 iterations Etot = -2314.423603 Ry, -1157.211802 Ha, -31489.337303 eV Ekin = 2339.883817 Ry, 1169.941908 Ha, 31835.741157 eV Encl = -5527.261527 Ry, -2763.630763 Ha, -75202.224145 eV Eh = 974.576263 Ry, 487.288132 Ha, 13259.785559 eV Exc = -101.622156 Ry, -50.811078 Ha, -1382.639874 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0609 = 0.0050 r(max) = 0.0400 s(1S/2S) = -0.002904 s(1S/3S) = -0.001065 s(1S/4S) = -0.000273 s(2S/2S) = 1.000000 = 0.2796 = 0.0923 r(max) = 0.2331 s(2S/3S) = -0.000603 s(2S/4S) = -0.000152 s(2P/2P) = 1.000000 = 0.2472 = 0.0752 r(max) = 0.1885 s(2P/3P) = -0.000476 s(2P/4P) = -0.000082 s(3S/3S) = 1.000000 = 0.8521 = 0.8384 r(max) = 0.7361 s(3S/4S) = -0.000087 s(3P/3P) = 1.000000 = 0.9049 = 0.9664 r(max) = 0.7547 s(3P/4P) = -0.000050 s(4S/4S) = 1.000000 = 3.0876 = 11.0767 r(max) = 2.5058 s(4P/4P) = 1.000000 = 4.5142 = 24.5930 r(max) = 3.4251 s(3D/3D) = 1.000000 = 1.2249 = 2.0347 r(max) = 0.7642 ------------------------ End of All-electron run ------------------------ ---------------------- Testing the pseudopotential ---------------------- Mn scalar relativistic calculation atomic number is 25.00 valence charge is 15.00 dft = SLA PW OB86 P86 lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1187 r(mesh) = 100.09544 xmin = -7.00 dx = 0.01250 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 3S 1( 2.00) -6.29947 -6.29943 -0.00004 2 0 4S 1( 2.00) -0.37747 -0.37747 -0.00000 2 1 3P 1( 6.00) -4.00511 -4.00508 -0.00003 3 2 3D 1( 5.00) -0.49805 -0.49803 -0.00002 eps = 7.4E-15 iter = 6 Etot = -2314.423603 Ry, -1157.211802 Ha, -31489.337303 eV Etotps = -283.642718 Ry, -141.821359 Ha, -3859.155784 eV Ekin = 237.533373 Ry, 118.766687 Ha, 3231.806185 eV Encl = -594.548364 Ry, -297.274182 Ha, -8089.242584 eV Ehrt = 174.994520 Ry, 87.497260 Ha, 2380.921732 eV Ecxc = -101.622248 Ry, -50.811124 Ha, -1382.641118 eV (Ecc = -3.058711 Ry, -1.529355 Ha, -41.615878 eV) ---------------------- End of pseudopotential test ----------------------