Program PWSCF v.7.3 starts on 31May2024 at 22: 9:33 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), running on 4 processors MPI processes distributed on 1 nodes 1925 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 File ./temp/uo2-pbesol-cubic-SR.update deleted, as requested File ./temp/uo2-pbesol-cubic-SR.bfgs deleted, as requested file K.pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Ca.pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file B.pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized R & G space division: proc/nbgrp/npool/nimage = 4 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 370 186 52 9325 3330 526 Max 371 187 53 9328 3333 529 Sum 1483 745 211 37309 13323 2109 Using Slab Decomposition bravais-lattice index = 2 lattice parameter (alat) = 10.3368 a.u. unit-cell volume = 276.1203 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 4 number of electrons = 28.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 400.0000 Ry scf convergence threshold = 1.0E-10 mixing beta = 0.5000 number of iterations used = 8 local-TF mixing energy convergence thresh.= 1.0E-04 force convergence thresh. = 1.0E-04 press convergence thresh. = 5.0E-01 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) nstep = 50 celldm(1)= 10.336800 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for K read from file: ../K.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: a615a8f717a71f2b7cfda9f01bebdf92 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using 'atomic' code by A. Dal Corso v.7.3 Using radial grid of 1165 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: ../Ca.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f9eaf9ffc969e2499caa3b944a9506 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using 'atomic' code by A. Dal Corso v.7.3 Using radial grid of 1169 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: ../B.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 8a1d1f10f1d6f88aeb992d6899d46de9 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using 'atomic' code by A. Dal Corso v.7.3 Using radial grid of 1059 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for S read from file: ../S.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 27249100659272bc042eb76859de1268 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using 'atomic' code by A. Dal Corso v.7.3 Using radial grid of 1151 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09800 K ( 1.00) Ca 10.00 40.07800 Ca( 1.00) B 3.00 10.81000 B ( 1.00) S 6.00 32.06000 S ( 1.00) Starting magnetic structure atomic species magnetization K 0.500 Ca -0.500 B 0.100 S 0.100 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 K tau( 1) = ( -0.7500000 0.7500000 0.7500000 ) 2 Ca tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) 3 B tau( 3) = ( 0.0000000 0.0000000 0.0000000 ) 4 S tau( 4) = ( -0.5000000 0.5000000 0.5000000 ) number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0625000 k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500 k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.3750000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1875000 k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0468750 k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0937500 Dense grid: 37309 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 13323 G-vectors FFT dimensions: ( 36, 36, 36) Estimated max dynamical RAM per process > 54.47 MB Estimated total dynamical RAM > 217.86 MB Check: negative core charge= -0.000001 Generating pointlists ... new r_m : 0.1786 (alat units) 1.8463 (a.u.) for type 1 new r_m : 0.1786 (alat units) 1.8463 (a.u.) for type 2 new r_m : 0.1786 (alat units) 1.8463 (a.u.) for type 3 new r_m : 0.1786 (alat units) 1.8463 (a.u.) for type 4 Initial potential from superposition of free atoms starting charge 27.9760, renormalised to 28.0000 Starting wfcs are 24 randomized atomic wfcs total cpu time spent up to now is 1.7 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 total cpu time spent up to now is 2.9 secs total energy = -160.05745731 Ry estimated scf accuracy < 0.53111430 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 0.68 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 1.9 total cpu time spent up to now is 3.8 secs total energy = -160.23243316 Ry estimated scf accuracy < 0.15904221 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.45 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 7.3 total cpu time spent up to now is 4.9 secs total energy = -160.26849080 Ry estimated scf accuracy < 0.00637351 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.28E-05, avg # of iterations = 8.0 total cpu time spent up to now is 6.1 secs total energy = -160.27307030 Ry estimated scf accuracy < 0.00137292 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 4.90E-06, avg # of iterations = 5.8 total cpu time spent up to now is 7.2 secs total energy = -160.27332923 Ry estimated scf accuracy < 0.00015808 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.65E-07, avg # of iterations = 6.4 total cpu time spent up to now is 8.4 secs total energy = -160.27343025 Ry estimated scf accuracy < 0.00002381 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 8.50E-08, avg # of iterations = 3.4 total cpu time spent up to now is 9.3 secs total energy = -160.27343454 Ry estimated scf accuracy < 0.00000317 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 5.3 total cpu time spent up to now is 10.4 secs total energy = -160.27343611 Ry estimated scf accuracy < 0.00000090 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 2.4 total cpu time spent up to now is 11.4 secs total energy = -160.27343613 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.37E-10, avg # of iterations = 5.5 total cpu time spent up to now is 12.5 secs total energy = -160.27343626 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 2.1 total cpu time spent up to now is 13.1 secs total energy = -160.27343625 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 4.46E-11, avg # of iterations = 4.9 total cpu time spent up to now is 13.8 secs total energy = -160.27343626 Ry estimated scf accuracy < 3.0E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.07E-12, avg # of iterations = 5.7 total cpu time spent up to now is 14.6 secs total energy = -160.27343626 Ry estimated scf accuracy < 1.4E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 14 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.14E-13, avg # of iterations = 1.8 total cpu time spent up to now is 15.2 secs total energy = -160.27343626 Ry estimated scf accuracy < 2.2E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.14E-13, avg # of iterations = 1.4 total cpu time spent up to now is 15.8 secs total energy = -160.27343626 Ry estimated scf accuracy < 1.5E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.14E-13, avg # of iterations = 2.8 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.179) charge= 7.3684 magn= -0.0000 atom 2 (R=0.179) charge= 8.0605 magn= -0.0000 atom 3 (R=0.179) charge= 2.4492 magn= -0.0000 atom 4 (R=0.179) charge= 4.3939 magn= 0.0000 total cpu time spent up to now is 16.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -22.2183 -13.2020 -3.5989 -3.5989 -3.5989 3.0058 3.0058 3.0058 3.1817 10.8558 10.8558 10.8558 12.3511 17.4761 17.4761 19.7493 19.7493 19.7493 k =-0.2500 0.2500-0.2500 ( 1642 PWs) bands (ev): -22.1832 -13.2036 -3.7864 -3.6208 -3.6208 1.1659 2.7585 2.7585 5.1328 10.3658 11.8078 11.8078 15.3531 16.9653 16.9653 17.9455 20.8228 20.8228 k = 0.5000-0.5000 0.5000 ( 1676 PWs) bands (ev): -22.1478 -13.2044 -3.9896 -3.6414 -3.6414 0.4606 2.5263 2.5263 5.7967 11.3500 13.3258 13.3258 15.7407 15.8315 15.8315 18.0668 22.0983 22.0983 k = 0.0000 0.5000 0.0000 ( 1636 PWs) bands (ev): -22.1734 -13.1749 -3.8953 -3.7561 -3.7561 1.3162 2.8469 2.8469 5.1496 9.6372 12.6442 12.6442 15.0632 16.3656 18.4296 18.5039 18.5039 22.2068 k = 0.7500-0.2500 0.7500 ( 1651 PWs) bands (ev): -22.1399 -13.1437 -4.3059 -3.8616 -3.7829 1.1825 2.4532 2.6642 5.8643 10.9810 13.3523 13.5968 13.9392 16.7196 18.0543 18.7992 20.6060 21.3056 k = 0.5000 0.0000 0.5000 ( 1634 PWs) bands (ev): -22.1498 -13.1739 -4.1107 -3.8232 -3.6483 0.9627 2.4878 2.5759 5.8986 11.0229 12.7098 13.1683 14.0681 16.5959 18.2373 18.7308 20.7471 22.8111 k = 0.0000-1.0000 0.0000 ( 1660 PWs) bands (ev): -22.1319 -13.0827 -4.6831 -3.9167 -3.9167 1.6191 2.7929 2.7929 5.4446 11.2884 11.8966 14.6397 14.6397 17.9803 17.9803 19.6948 20.0176 20.3455 k =-0.5000-1.0000 0.0000 ( 1648 PWs) bands (ev): -22.1300 -13.1115 -4.4986 -4.1247 -3.6726 1.5572 2.2392 2.6072 6.1298 11.4231 12.8317 13.2328 14.6175 17.1607 18.0558 18.6331 20.8477 21.0098 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -22.2183 -13.2020 -3.5989 -3.5989 -3.5989 3.0058 3.0058 3.0058 3.1817 10.8558 10.8558 10.8558 12.3510 17.4760 17.4760 19.7493 19.7493 19.7493 k =-0.2500 0.2500-0.2500 ( 1642 PWs) bands (ev): -22.1832 -13.2036 -3.7864 -3.6208 -3.6208 1.1659 2.7584 2.7584 5.1328 10.3658 11.8078 11.8078 15.3530 16.9653 16.9653 17.9455 20.8228 20.8228 k = 0.5000-0.5000 0.5000 ( 1676 PWs) bands (ev): -22.1479 -13.2044 -3.9896 -3.6414 -3.6414 0.4606 2.5263 2.5263 5.7967 11.3500 13.3258 13.3258 15.7407 15.8315 15.8315 18.0667 22.0983 22.0983 k = 0.0000 0.5000 0.0000 ( 1636 PWs) bands (ev): -22.1734 -13.1749 -3.8953 -3.7561 -3.7561 1.3162 2.8469 2.8469 5.1496 9.6371 12.6442 12.6442 15.0632 16.3656 18.4296 18.5039 18.5039 22.2068 k = 0.7500-0.2500 0.7500 ( 1651 PWs) bands (ev): -22.1399 -13.1437 -4.3059 -3.8616 -3.7829 1.1825 2.4532 2.6642 5.8643 10.9810 13.3523 13.5968 13.9392 16.7196 18.0543 18.7992 20.6060 21.3056 k = 0.5000 0.0000 0.5000 ( 1634 PWs) bands (ev): -22.1498 -13.1739 -4.1107 -3.8232 -3.6483 0.9627 2.4878 2.5759 5.8986 11.0229 12.7098 13.1683 14.0681 16.5959 18.2372 18.7308 20.7471 22.5600 k = 0.0000-1.0000 0.0000 ( 1660 PWs) bands (ev): -22.1319 -13.0827 -4.6831 -3.9167 -3.9167 1.6191 2.7929 2.7929 5.4446 11.2884 11.8966 14.6397 14.6397 17.9803 17.9803 19.6948 20.0176 20.3455 k =-0.5000-1.0000 0.0000 ( 1648 PWs) bands (ev): -22.1300 -13.1115 -4.4986 -4.1247 -3.6726 1.5572 2.2392 2.6072 6.1298 11.4231 12.8317 13.2328 14.6175 17.1607 18.0558 18.6331 20.8477 21.0098 the Fermi energy is 17.0470 ev ! total energy = -160.27343626 Ry estimated scf accuracy < 1.3E-12 Ry smearing contrib. (-TS) = -0.00002991 Ry internal energy E=F+TS = -160.27340635 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = 3.14031714 Ry hartree contribution = 18.96364823 Ry xc contribution = -32.83174506 Ry ewald contribution = -149.54562666 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 4 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1313.11 0.00892633 -0.00000000 -0.00000000 1313.11 -0.00 -0.00 0.00000000 0.00892633 -0.00000000 0.00 1313.11 -0.00 -0.00000000 -0.00000000 0.00892633 -0.00 -0.00 1313.11 BFGS Geometry Optimization Energy error = 0.0E+00 Ry Gradient error = 8.2E-32 Ry/Bohr Cell gradient error = 1.3E+03 kbar number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -160.2734362595 Ry new trust radius = 0.5000000000 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 420.43713 a.u.^3 ( 62.30235 Ang^3 ) density = 3.25288 g/cm^3 CELL_PARAMETERS (alat= 10.33680000) -0.575224765 -0.000000000 0.575224765 -0.000000000 0.575224765 0.575224765 -0.575224765 0.575224765 -0.000000000 ATOMIC_POSITIONS (crystal) K 0.7500000000 0.7500000000 0.7500000000 Ca 0.2500000000 0.2500000000 0.2500000000 B -0.0000000000 0.0000000000 -0.0000000000 S 0.5000000000 0.5000000000 0.5000000000 Writing config-only to output data dir ./temp/uo2-pbesol-cubic-SR.save/ : XML data file NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000002 Generating pointlists ... total cpu time spent up to now is 17.7 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 16.9 total cpu time spent up to now is 19.4 secs total energy = -160.89930396 Ry estimated scf accuracy < 0.00869634 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 2.1 total cpu time spent up to now is 20.0 secs total energy = -160.89809377 Ry estimated scf accuracy < 0.00367285 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 2.0 total cpu time spent up to now is 20.6 secs total energy = -160.89808058 Ry estimated scf accuracy < 0.00070004 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 5.7 total cpu time spent up to now is 21.4 secs total energy = -160.89837556 Ry estimated scf accuracy < 0.00002765 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 9.87E-08, avg # of iterations = 5.2 total cpu time spent up to now is 22.1 secs total energy = -160.89838936 Ry estimated scf accuracy < 0.00000937 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.34E-08, avg # of iterations = 2.8 total cpu time spent up to now is 22.8 secs total energy = -160.89839113 Ry estimated scf accuracy < 0.00000507 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 1.9 total cpu time spent up to now is 23.7 secs total energy = -160.89838880 Ry estimated scf accuracy < 0.00000108 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 4.7 total cpu time spent up to now is 24.7 secs total energy = -160.89839050 Ry estimated scf accuracy < 0.00000078 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 2.2 total cpu time spent up to now is 25.3 secs total energy = -160.89839067 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.94E-10, avg # of iterations = 4.6 total cpu time spent up to now is 26.0 secs total energy = -160.89839072 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 6.6 total cpu time spent up to now is 26.9 secs total energy = -160.89839072 Ry estimated scf accuracy < 7.9E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.80E-12, avg # of iterations = 3.5 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.179) charge= 7.1045 magn= 0.0000 atom 2 (R=0.179) charge= 7.7364 magn= 0.0000 atom 3 (R=0.179) charge= 2.0950 magn= 0.0000 atom 4 (R=0.179) charge= 4.0666 magn= 0.0000 total cpu time spent up to now is 27.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -29.6745 -19.2766 -10.8007 -10.8007 -10.8007 -2.9946 -2.9946 -2.9946 -2.7398 5.0815 6.2470 6.2470 6.2470 11.8071 11.8071 11.8071 12.2409 12.2409 k =-0.2173 0.2173-0.2173 ( 1642 PWs) bands (ev): -29.6718 -19.2699 -10.8417 -10.8055 -10.8055 -3.7859 -3.0469 -3.0469 -1.8320 4.2938 6.6719 6.6719 8.0851 10.5631 10.5631 10.7886 13.9473 13.9473 k = 0.4346-0.4346 0.4346 ( 1676 PWs) bands (ev): -29.6693 -19.2633 -10.8834 -10.8102 -10.8102 -4.1143 -3.0983 -3.0983 -1.4386 4.3569 7.2124 7.2124 8.4989 9.9311 9.9311 10.5362 14.6333 14.6333 k = 0.0000 0.4346 0.0000 ( 1636 PWs) bands (ev): -29.6710 -19.2655 -10.8497 -10.8207 -10.8207 -3.8333 -3.0618 -3.0618 -1.6920 4.1577 6.8629 6.8629 7.8587 9.8195 11.4924 11.4924 12.8773 14.4119 k = 0.6519-0.2173 0.6519 ( 1651 PWs) bands (ev): -29.6684 -19.2566 -10.8982 -10.8405 -10.8258 -4.0147 -3.2061 -3.1085 -1.3029 4.5746 6.7147 7.3195 7.3425 10.5715 11.0542 11.3655 14.0268 14.0374 k = 0.4346 0.0000 0.4346 ( 1634 PWs) bands (ev): -29.6692 -19.2609 -10.8717 -10.8437 -10.8105 -3.9842 -3.2076 -3.0942 -1.3903 4.4625 6.7569 7.1396 7.8424 9.9935 10.7299 11.5927 13.9678 14.8845 k = 0.0000-0.8692 0.0000 ( 1660 PWs) bands (ev): -29.6677 -19.2500 -10.9406 -10.8412 -10.8412 -4.0231 -3.1183 -3.1183 -1.2750 4.9779 5.6012 7.4870 7.4870 11.3029 11.3029 12.4473 12.9189 13.8322 k =-0.4346-0.8692 0.0000 ( 1648 PWs) bands (ev): -29.6676 -19.2521 -10.9113 -10.8701 -10.8220 -3.9857 -3.2306 -3.1929 -1.1782 5.0038 6.4550 6.5661 7.6812 10.5683 11.3543 11.7536 14.0050 14.0087 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -29.6745 -19.2766 -10.8007 -10.8007 -10.8007 -2.9946 -2.9946 -2.9946 -2.7398 5.0815 6.2470 6.2470 6.2470 11.8071 11.8071 11.8071 12.2409 12.2409 k =-0.2173 0.2173-0.2173 ( 1642 PWs) bands (ev): -29.6718 -19.2699 -10.8417 -10.8055 -10.8055 -3.7859 -3.0469 -3.0469 -1.8320 4.2938 6.6719 6.6719 8.0851 10.5632 10.5632 10.7886 13.9473 13.9473 k = 0.4346-0.4346 0.4346 ( 1676 PWs) bands (ev): -29.6693 -19.2633 -10.8834 -10.8102 -10.8102 -4.1143 -3.0983 -3.0983 -1.4386 4.3569 7.2124 7.2124 8.4989 9.9311 9.9311 10.5362 14.6333 14.6334 k = 0.0000 0.4346 0.0000 ( 1636 PWs) bands (ev): -29.6710 -19.2655 -10.8497 -10.8207 -10.8207 -3.8333 -3.0618 -3.0618 -1.6920 4.1577 6.8629 6.8629 7.8587 9.8195 11.4925 11.4925 12.8773 14.4119 k = 0.6519-0.2173 0.6519 ( 1651 PWs) bands (ev): -29.6684 -19.2566 -10.8982 -10.8405 -10.8258 -4.0147 -3.2061 -3.1085 -1.3029 4.5746 6.7147 7.3195 7.3425 10.5715 11.0542 11.3656 14.0268 14.0374 k = 0.4346 0.0000 0.4346 ( 1634 PWs) bands (ev): -29.6692 -19.2609 -10.8717 -10.8437 -10.8105 -3.9842 -3.2076 -3.0942 -1.3903 4.4625 6.7569 7.1396 7.8424 9.9935 10.7300 11.5927 13.9678 14.8845 k = 0.0000-0.8692 0.0000 ( 1660 PWs) bands (ev): -29.6677 -19.2500 -10.9406 -10.8412 -10.8412 -4.0231 -3.1183 -3.1183 -1.2750 4.9779 5.6012 7.4870 7.4870 11.3029 11.3029 12.4473 12.9189 13.8322 k =-0.4346-0.8692 0.0000 ( 1648 PWs) bands (ev): -29.6676 -19.2521 -10.9113 -10.8701 -10.8220 -3.9857 -3.2306 -3.1929 -1.1782 5.0038 6.4550 6.5661 7.6812 10.5683 11.3543 11.7537 14.0050 14.0087 the Fermi energy is 10.6289 ev ! total energy = -160.89839072 Ry estimated scf accuracy < 3.8E-11 Ry smearing contrib. (-TS) = -0.00172753 Ry internal energy E=F+TS = -160.89666319 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -24.73659471 Ry hartree contribution = 25.56794569 Ry xc contribution = -31.73915085 Ry ewald contribution = -129.98886332 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 4 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 253.60 0.00172393 0.00000000 0.00000000 253.60 0.00 0.00 0.00000000 0.00172393 0.00000000 0.00 253.60 0.00 0.00000000 0.00000000 0.00172393 0.00 0.00 253.60 Energy error = 6.2E-01 Ry Gradient error = 9.1E-31 Ry/Bohr Cell gradient error = 2.5E+02 kbar number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -160.2734362595 Ry enthalpy new = -160.8983907242 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.1841556547 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 479.65917 a.u.^3 ( 71.07816 Ang^3 ) density = 2.85126 g/cm^3 CELL_PARAMETERS (alat= 10.33680000) -0.601055818 -0.000000000 0.601055818 0.000000000 0.601055818 0.601055818 -0.601055818 0.601055818 -0.000000000 ATOMIC_POSITIONS (crystal) K 0.7500000000 0.7500000000 0.7500000000 Ca 0.2500000000 0.2500000000 0.2500000000 B 0.0000000000 -0.0000000000 0.0000000000 S 0.5000000000 0.5000000000 0.5000000000 Writing config-only to output data dir ./temp/uo2-pbesol-cubic-SR.save/ : XML data file NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000003 Generating pointlists ... total cpu time spent up to now is 29.2 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.2 total cpu time spent up to now is 30.6 secs total energy = -160.97285837 Ry estimated scf accuracy < 0.00240469 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 8.59E-06, avg # of iterations = 1.1 total cpu time spent up to now is 31.2 secs total energy = -160.97259319 Ry estimated scf accuracy < 0.00088131 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.15E-06, avg # of iterations = 2.1 total cpu time spent up to now is 31.8 secs total energy = -160.97260221 Ry estimated scf accuracy < 0.00017821 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 6.36E-07, avg # of iterations = 5.0 total cpu time spent up to now is 32.6 secs total energy = -160.97267676 Ry estimated scf accuracy < 0.00001768 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 6.31E-08, avg # of iterations = 4.8 total cpu time spent up to now is 33.3 secs total energy = -160.97268678 Ry estimated scf accuracy < 0.00000953 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 2.4 total cpu time spent up to now is 33.9 secs total energy = -160.97269070 Ry estimated scf accuracy < 0.00000565 Ry total magnetization = 0.07 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 2.1 total cpu time spent up to now is 34.5 secs total energy = -160.97267242 Ry estimated scf accuracy < 0.00000494 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 2.8 total cpu time spent up to now is 35.2 secs total energy = -160.97268356 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 6.86E-10, avg # of iterations = 5.7 total cpu time spent up to now is 35.9 secs total energy = -160.97268365 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 3.3 total cpu time spent up to now is 36.6 secs total energy = -160.97268366 Ry estimated scf accuracy < 4.1E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 5.9 total cpu time spent up to now is 37.7 secs total energy = -160.97268367 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.06E-12, avg # of iterations = 2.1 total cpu time spent up to now is 38.6 secs total energy = -160.97268367 Ry estimated scf accuracy < 4.5E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.62E-12, avg # of iterations = 3.6 total cpu time spent up to now is 39.5 secs total energy = -160.97268367 Ry estimated scf accuracy < 6.3E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 14 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.24E-13, avg # of iterations = 5.1 total cpu time spent up to now is 40.6 secs total energy = -160.97268367 Ry estimated scf accuracy < 2.3E-12 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.8 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.179) charge= 7.0618 magn= 0.0000 atom 2 (R=0.179) charge= 7.6750 magn= 0.0000 atom 3 (R=0.179) charge= 2.0233 magn= 0.0000 atom 4 (R=0.179) charge= 4.0070 magn= 0.0000 total cpu time spent up to now is 41.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -31.7296 -20.8971 -12.7977 -12.7977 -12.7977 -4.5670 -4.5670 -4.5670 -3.9995 3.4074 5.1233 5.1233 5.1233 9.9703 9.9703 9.9703 10.8425 10.8425 k =-0.2080 0.2080-0.2080 ( 1642 PWs) bands (ev): -31.7285 -20.8931 -12.8196 -12.8004 -12.8004 -5.0560 -4.5971 -4.5971 -3.4154 2.8686 5.4414 5.4414 6.4479 9.0002 9.0002 9.0550 12.1954 12.1954 k = 0.4159-0.4159 0.4159 ( 1676 PWs) bands (ev): -31.7276 -20.8893 -12.8416 -12.8031 -12.8031 -5.3048 -4.6269 -4.6269 -3.1004 2.8477 5.8255 5.8255 6.8085 8.4756 8.4756 8.7389 12.7216 12.7216 k = 0.0000 0.4159 0.0000 ( 1636 PWs) bands (ev): -31.7281 -20.8909 -12.8227 -12.8076 -12.8076 -5.1048 -4.6102 -4.6102 -3.3010 2.8181 5.5288 5.5288 6.2405 8.2907 9.7806 9.7806 11.3859 12.4509 k = 0.6239-0.2080 0.6239 ( 1651 PWs) bands (ev): -31.7271 -20.8861 -12.8456 -12.8180 -12.8104 -5.2572 -4.7009 -4.6381 -3.0006 3.0867 5.2852 5.8703 5.8761 9.0405 9.3679 9.5713 12.1956 12.3010 k = 0.4159 0.0000 0.4159 ( 1634 PWs) bands (ev): -31.7273 -20.8882 -12.8331 -12.8201 -12.8031 -5.2197 -4.7024 -4.6252 -3.0786 2.9753 5.3573 5.7927 6.3286 8.4914 8.9596 9.8502 12.2114 12.9284 k = 0.0000-0.8319 0.0000 ( 1660 PWs) bands (ev): -31.7268 -20.8830 -12.8645 -12.8177 -12.8177 -5.2890 -4.6490 -4.6490 -2.9518 3.4222 4.3640 5.9304 5.9304 9.6492 9.6492 10.5364 11.2109 12.1621 k =-0.4159-0.8319 0.0000 ( 1648 PWs) bands (ev): -31.7267 -20.8838 -12.8499 -12.8321 -12.8098 -5.2509 -4.7250 -4.6856 -2.9091 3.4163 5.0907 5.1265 6.1991 8.9728 9.6746 10.0203 12.2139 12.2434 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -31.7296 -20.8971 -12.7977 -12.7977 -12.7977 -4.5670 -4.5670 -4.5670 -3.9995 3.4074 5.1233 5.1233 5.1233 9.9703 9.9703 9.9703 10.8425 10.8425 k =-0.2080 0.2080-0.2080 ( 1642 PWs) bands (ev): -31.7285 -20.8931 -12.8196 -12.8004 -12.8004 -5.0560 -4.5971 -4.5971 -3.4154 2.8686 5.4414 5.4414 6.4479 9.0002 9.0002 9.0550 12.1954 12.1954 k = 0.4159-0.4159 0.4159 ( 1676 PWs) bands (ev): -31.7276 -20.8893 -12.8416 -12.8031 -12.8031 -5.3048 -4.6269 -4.6269 -3.1004 2.8477 5.8255 5.8255 6.8085 8.4756 8.4756 8.7389 12.7216 12.7216 k = 0.0000 0.4159 0.0000 ( 1636 PWs) bands (ev): -31.7281 -20.8909 -12.8227 -12.8076 -12.8076 -5.1048 -4.6102 -4.6102 -3.3010 2.8181 5.5288 5.5288 6.2405 8.2907 9.7806 9.7806 11.3859 12.4509 k = 0.6239-0.2080 0.6239 ( 1651 PWs) bands (ev): -31.7271 -20.8861 -12.8456 -12.8180 -12.8104 -5.2572 -4.7009 -4.6381 -3.0006 3.0867 5.2852 5.8703 5.8761 9.0405 9.3679 9.5713 12.1956 12.3010 k = 0.4159 0.0000 0.4159 ( 1634 PWs) bands (ev): -31.7273 -20.8882 -12.8331 -12.8201 -12.8031 -5.2197 -4.7024 -4.6252 -3.0786 2.9753 5.3573 5.7927 6.3286 8.4914 8.9596 9.8502 12.2114 12.9284 k = 0.0000-0.8319 0.0000 ( 1660 PWs) bands (ev): -31.7268 -20.8830 -12.8645 -12.8177 -12.8177 -5.2890 -4.6490 -4.6490 -2.9518 3.4222 4.3640 5.9304 5.9304 9.6492 9.6492 10.5364 11.2109 12.1621 k =-0.4159-0.8319 0.0000 ( 1648 PWs) bands (ev): -31.7267 -20.8838 -12.8499 -12.8321 -12.8098 -5.2509 -4.7250 -4.6856 -2.9091 3.4163 5.0907 5.1265 6.1991 8.9728 9.6746 10.0203 12.2139 12.2434 the Fermi energy is 9.0320 ev ! total energy = -160.97268367 Ry estimated scf accuracy < 1.9E-13 Ry smearing contrib. (-TS) = -0.00278713 Ry internal energy E=F+TS = -160.96989654 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -32.85596185 Ry hartree contribution = 27.77462924 Ry xc contribution = -31.48611887 Ry ewald contribution = -124.40244506 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 15 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 4 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 126.57 0.00086039 0.00000000 0.00000000 126.57 0.00 0.00 0.00000000 0.00086039 -0.00000000 0.00 126.57 -0.00 0.00000000 -0.00000000 0.00086039 0.00 -0.00 126.57 Energy error = 7.4E-02 Ry Gradient error = 1.7E-30 Ry/Bohr Cell gradient error = 1.3E+02 kbar number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -160.8983907242 Ry enthalpy new = -160.9726836724 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.2070696068 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 550.95153 a.u.^3 ( 81.64259 Ang^3 ) density = 2.48231 g/cm^3 CELL_PARAMETERS (alat= 10.33680000) -0.629469976 -0.000000000 0.629469976 0.000000000 0.629469976 0.629469976 -0.629469976 0.629469976 -0.000000000 ATOMIC_POSITIONS (crystal) K 0.7500000000 0.7500000000 0.7500000000 Ca 0.2500000000 0.2500000000 0.2500000000 B 0.0000000000 -0.0000000000 0.0000000000 S 0.5000000000 0.5000000000 0.5000000000 Writing config-only to output data dir ./temp/uo2-pbesol-cubic-SR.save/ : XML data file NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000004 Generating pointlists ... total cpu time spent up to now is 43.3 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.4 total cpu time spent up to now is 45.2 secs total energy = -161.00931668 Ry estimated scf accuracy < 0.00281459 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 46.0 secs total energy = -161.00906543 Ry estimated scf accuracy < 0.00096081 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 2.0 total cpu time spent up to now is 47.0 secs total energy = -161.00905708 Ry estimated scf accuracy < 0.00020458 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 7.31E-07, avg # of iterations = 5.1 total cpu time spent up to now is 48.1 secs total energy = -161.00913948 Ry estimated scf accuracy < 0.00001964 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 7.02E-08, avg # of iterations = 4.5 total cpu time spent up to now is 49.1 secs total energy = -161.00914375 Ry estimated scf accuracy < 0.00000649 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 4.2 total cpu time spent up to now is 50.2 secs total energy = -161.00914456 Ry estimated scf accuracy < 0.00000403 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 51.1 secs total energy = -161.00914495 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 8.95E-10, avg # of iterations = 5.8 total cpu time spent up to now is 52.3 secs total energy = -161.00914518 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.66E-10, avg # of iterations = 1.7 total cpu time spent up to now is 53.2 secs total energy = -161.00914516 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 3.9 total cpu time spent up to now is 54.2 secs total energy = -161.00914514 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 3.2 total cpu time spent up to now is 55.2 secs total energy = -161.00914515 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 8.72E-11, avg # of iterations = 3.1 total cpu time spent up to now is 56.1 secs total energy = -161.00914515 Ry estimated scf accuracy < 6.1E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 4.9 total cpu time spent up to now is 57.2 secs total energy = -161.00914515 Ry estimated scf accuracy < 4.1E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 14 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.46E-12, avg # of iterations = 5.0 total cpu time spent up to now is 58.3 secs total energy = -161.00914515 Ry estimated scf accuracy < 3.3E-11 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.17E-13, avg # of iterations = 4.8 total cpu time spent up to now is 59.3 secs total energy = -161.00914515 Ry estimated scf accuracy < 2.1E-11 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.9 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.179) charge= 7.0269 magn= -0.0000 atom 2 (R=0.179) charge= 7.6259 magn= 0.0000 atom 3 (R=0.179) charge= 1.9554 magn= -0.0000 atom 4 (R=0.179) charge= 3.9498 magn= -0.0000 total cpu time spent up to now is 60.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -33.6978 -22.4680 -14.7173 -14.7173 -14.7173 -6.0877 -6.0877 -6.0877 -5.1529 1.8810 4.0668 4.0668 4.0668 8.2818 8.2818 8.2818 9.4921 9.4921 k =-0.1986 0.1986-0.1986 ( 1642 PWs) bands (ev): -33.6974 -22.4660 -14.7284 -14.7188 -14.7188 -6.3459 -6.1041 -6.1041 -4.8230 1.5453 4.2970 4.2970 4.9738 7.4385 7.5394 7.5394 10.5335 10.5335 k = 0.3972-0.3972 0.3972 ( 1676 PWs) bands (ev): -33.6973 -22.4640 -14.7399 -14.7209 -14.7209 -6.5141 -6.1206 -6.1206 -4.5980 1.4990 4.5619 4.5619 5.2546 7.0823 7.1094 7.1094 10.9266 10.9266 k =-0.0000 0.3972 0.0000 ( 1636 PWs) bands (ev): -33.6972 -22.4649 -14.7294 -14.7221 -14.7221 -6.3821 -6.1134 -6.1134 -4.7431 1.5468 4.3116 4.3116 4.7888 6.8729 8.1778 8.1778 9.9448 10.6229 k = 0.5957-0.1986 0.5957 ( 1651 PWs) bands (ev): -33.6969 -22.4625 -14.7403 -14.7274 -14.7237 -6.4926 -6.1660 -6.1290 -4.5317 1.7207 4.0139 4.5470 4.5522 7.5955 7.7830 7.9134 10.4742 10.6450 k = 0.3972 0.0000 0.3972 ( 1634 PWs) bands (ev): -33.6969 -22.4635 -14.7343 -14.7283 -14.7200 -6.4600 -6.1672 -6.1195 -4.5920 1.6201 4.1064 4.5489 4.9211 7.1068 7.3308 8.2176 10.5459 11.0967 k = 0.0000-0.7943-0.0000 ( 1660 PWs) bands (ev): -33.6969 -22.4612 -14.7483 -14.7273 -14.7273 -6.5267 -6.1376 -6.1376 -4.4839 1.9895 3.2548 4.5487 4.5487 8.0918 8.0918 8.7473 9.6033 10.5577 k =-0.3972-0.7943-0.0000 ( 1648 PWs) bands (ev): -33.6967 -22.4615 -14.7411 -14.7339 -14.7241 -6.4948 -6.1842 -6.1543 -4.4690 1.9582 3.8515 3.8765 4.8518 7.4797 8.0919 8.3736 10.5233 10.5702 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -33.6978 -22.4680 -14.7173 -14.7173 -14.7173 -6.0877 -6.0877 -6.0877 -5.1529 1.8810 4.0668 4.0668 4.0668 8.2818 8.2818 8.2818 9.4921 9.4921 k =-0.1986 0.1986-0.1986 ( 1642 PWs) bands (ev): -33.6974 -22.4660 -14.7284 -14.7188 -14.7188 -6.3459 -6.1041 -6.1041 -4.8230 1.5453 4.2970 4.2970 4.9738 7.4385 7.5394 7.5394 10.5335 10.5335 k = 0.3972-0.3972 0.3972 ( 1676 PWs) bands (ev): -33.6973 -22.4640 -14.7399 -14.7209 -14.7209 -6.5141 -6.1206 -6.1206 -4.5980 1.4990 4.5619 4.5619 5.2546 7.0823 7.1094 7.1094 10.9266 10.9266 k =-0.0000 0.3972 0.0000 ( 1636 PWs) bands (ev): -33.6972 -22.4649 -14.7294 -14.7221 -14.7221 -6.3821 -6.1134 -6.1134 -4.7431 1.5468 4.3116 4.3116 4.7888 6.8729 8.1778 8.1778 9.9448 10.6229 k = 0.5957-0.1986 0.5957 ( 1651 PWs) bands (ev): -33.6969 -22.4625 -14.7403 -14.7274 -14.7237 -6.4927 -6.1660 -6.1290 -4.5317 1.7207 4.0139 4.5470 4.5522 7.5955 7.7830 7.9134 10.4742 10.6450 k = 0.3972 0.0000 0.3972 ( 1634 PWs) bands (ev): -33.6969 -22.4635 -14.7343 -14.7283 -14.7200 -6.4600 -6.1672 -6.1195 -4.5920 1.6201 4.1064 4.5489 4.9211 7.1068 7.3308 8.2176 10.5459 11.0967 k = 0.0000-0.7943-0.0000 ( 1660 PWs) bands (ev): -33.6969 -22.4612 -14.7483 -14.7273 -14.7273 -6.5267 -6.1376 -6.1376 -4.4839 1.9895 3.2548 4.5487 4.5487 8.0918 8.0918 8.7473 9.6033 10.5577 k =-0.3972-0.7943-0.0000 ( 1648 PWs) bands (ev): -33.6967 -22.4615 -14.7411 -14.7339 -14.7241 -6.4948 -6.1842 -6.1543 -4.4690 1.9582 3.8515 3.8765 4.8518 7.4797 8.0919 8.3736 10.5233 10.5702 the Fermi energy is 7.5338 ev ! total energy = -161.00914515 Ry estimated scf accuracy < 9.9E-13 Ry smearing contrib. (-TS) = -0.00133250 Ry internal energy E=F+TS = -161.00781265 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -41.12279929 Ry hartree contribution = 30.15419205 Ry xc contribution = -31.25226366 Ry ewald contribution = -118.78694174 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 4 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 30.90 0.00021004 -0.00000000 0.00000000 30.90 -0.00 0.00 0.00000000 0.00021004 0.00000000 0.00 30.90 0.00 -0.00000000 0.00000000 0.00021004 -0.00 0.00 30.90 Energy error = 3.6E-02 Ry Gradient error = 1.0E-30 Ry/Bohr Cell gradient error = 3.1E+01 kbar number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -160.9726836724 Ry enthalpy new = -161.0091451510 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0774848137 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 578.68557 a.u.^3 ( 85.75235 Ang^3 ) density = 2.36334 g/cm^3 CELL_PARAMETERS (alat= 10.33680000) -0.639859721 -0.000000000 0.639859721 0.000000000 0.639859721 0.639859721 -0.639859721 0.639859721 -0.000000000 ATOMIC_POSITIONS (crystal) K 0.7500000000 0.7500000000 0.7500000000 Ca 0.2500000000 0.2500000000 0.2500000000 B 0.0000000000 -0.0000000000 0.0000000000 S 0.5000000000 0.5000000000 0.5000000000 Writing config-only to output data dir ./temp/uo2-pbesol-cubic-SR.save/ : XML data file NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000004 Generating pointlists ... total cpu time spent up to now is 62.0 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.5 total cpu time spent up to now is 63.5 secs total energy = -161.01233273 Ry estimated scf accuracy < 0.00039072 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 1.6 total cpu time spent up to now is 64.4 secs total energy = -161.01230188 Ry estimated scf accuracy < 0.00012901 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 4.61E-07, avg # of iterations = 2.0 total cpu time spent up to now is 65.4 secs total energy = -161.01230659 Ry estimated scf accuracy < 0.00002586 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 4.9 total cpu time spent up to now is 66.4 secs total energy = -161.01231303 Ry estimated scf accuracy < 0.00000455 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.8 total cpu time spent up to now is 67.4 secs total energy = -161.01231463 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 4.4 total cpu time spent up to now is 68.4 secs total energy = -161.01231460 Ry estimated scf accuracy < 0.00000040 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 3.4 total cpu time spent up to now is 69.4 secs total energy = -161.01231466 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 9.10E-11, avg # of iterations = 5.2 total cpu time spent up to now is 70.5 secs total energy = -161.01231467 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 4.62E-11, avg # of iterations = 2.0 total cpu time spent up to now is 71.3 secs total energy = -161.01231467 Ry estimated scf accuracy < 7.4E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.66E-12, avg # of iterations = 4.9 total cpu time spent up to now is 72.0 secs total energy = -161.01231467 Ry estimated scf accuracy < 3.2E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.16E-12, avg # of iterations = 2.9 total cpu time spent up to now is 72.7 secs total energy = -161.01231468 Ry estimated scf accuracy < 3.2E-11 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.15E-13, avg # of iterations = 5.3 total cpu time spent up to now is 73.5 secs total energy = -161.01231467 Ry estimated scf accuracy < 4.2E-11 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.15E-13, avg # of iterations = 4.0 total cpu time spent up to now is 74.1 secs total energy = -161.01231467 Ry estimated scf accuracy < 6.1E-11 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 14 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.15E-13, avg # of iterations = 3.4 total cpu time spent up to now is 74.8 secs total energy = -161.01231467 Ry estimated scf accuracy < 2.1E-11 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.6 total cpu time spent up to now is 75.6 secs total energy = -161.01231467 Ry estimated scf accuracy < 6.8E-12 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.179) charge= 7.0186 magn= -0.0000 atom 2 (R=0.179) charge= 7.6134 magn= 0.0000 atom 3 (R=0.179) charge= 1.9349 magn= 0.0000 atom 4 (R=0.179) charge= 3.9338 magn= -0.0000 total cpu time spent up to now is 76.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -34.3516 -22.9936 -15.3555 -15.3555 -15.3555 -6.5958 -6.5958 -6.5958 -5.5252 1.3930 3.7222 3.7222 3.7222 7.7384 7.7384 7.7384 9.0435 9.0435 k =-0.1954 0.1954-0.1954 ( 1642 PWs) bands (ev): -34.3513 -22.9920 -15.3643 -15.3568 -15.3568 -6.7960 -6.6090 -6.6090 -5.2612 1.1153 3.9265 3.9265 4.5076 6.9139 7.0640 7.0640 9.9894 9.9894 k = 0.3907-0.3907 0.3907 ( 1676 PWs) bands (ev): -34.3514 -22.9905 -15.3738 -15.3590 -15.3590 -6.9373 -6.6225 -6.6225 -5.0677 1.0699 4.1580 4.1580 4.7565 6.5494 6.6636 6.6636 10.3429 10.3429 k =-0.0000 0.3907 0.0000 ( 1636 PWs) bands (ev): -34.3512 -22.9912 -15.3648 -15.3592 -15.3592 -6.8263 -6.6169 -6.6169 -5.1932 1.1283 3.9226 3.9226 4.3305 6.4132 7.6562 7.6562 9.4663 10.0303 k = 0.5861-0.1954 0.5861 ( 1651 PWs) bands (ev): -34.3510 -22.9894 -15.3735 -15.3635 -15.3607 -6.9209 -6.6598 -6.6296 -5.0115 1.2798 3.6132 4.1281 4.1282 7.1224 7.2615 7.3828 9.9125 10.1009 k = 0.3907 0.0000 0.3907 ( 1634 PWs) bands (ev): -34.3509 -22.9901 -15.3687 -15.3641 -15.3576 -6.8916 -6.6608 -6.6212 -5.0646 1.1844 3.7114 4.1490 4.4670 6.6587 6.8068 7.6861 10.0005 10.5028 k = 0.0000-0.7814-0.0000 ( 1660 PWs) bands (ev): -34.3510 -22.9884 -15.3795 -15.3636 -15.3636 -6.9526 -6.6373 -6.6373 -4.9672 1.5256 2.9038 4.1150 4.1150 7.5828 7.5828 8.1651 9.0775 10.0281 k =-0.3907-0.7814-0.0000 ( 1648 PWs) bands (ev): -34.3509 -22.9886 -15.3737 -15.3686 -15.3612 -6.9237 -6.6758 -6.6497 -4.9577 1.4893 3.4516 3.4940 4.4207 6.9935 7.5749 7.8327 9.9706 10.0218 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -34.3516 -22.9936 -15.3555 -15.3555 -15.3555 -6.5958 -6.5958 -6.5958 -5.5252 1.3930 3.7222 3.7222 3.7222 7.7384 7.7384 7.7384 9.0435 9.0435 k =-0.1954 0.1954-0.1954 ( 1642 PWs) bands (ev): -34.3513 -22.9920 -15.3643 -15.3568 -15.3568 -6.7960 -6.6090 -6.6090 -5.2612 1.1153 3.9265 3.9265 4.5076 6.9139 7.0640 7.0640 9.9894 9.9894 k = 0.3907-0.3907 0.3907 ( 1676 PWs) bands (ev): -34.3514 -22.9905 -15.3738 -15.3590 -15.3590 -6.9373 -6.6225 -6.6225 -5.0677 1.0699 4.1580 4.1580 4.7565 6.5494 6.6636 6.6636 10.3429 10.3429 k =-0.0000 0.3907 0.0000 ( 1636 PWs) bands (ev): -34.3512 -22.9912 -15.3648 -15.3592 -15.3592 -6.8263 -6.6169 -6.6169 -5.1932 1.1283 3.9226 3.9226 4.3305 6.4132 7.6562 7.6562 9.4663 10.0303 k = 0.5861-0.1954 0.5861 ( 1651 PWs) bands (ev): -34.3510 -22.9894 -15.3735 -15.3635 -15.3607 -6.9209 -6.6598 -6.6296 -5.0115 1.2798 3.6132 4.1281 4.1282 7.1224 7.2615 7.3828 9.9125 10.1009 k = 0.3907 0.0000 0.3907 ( 1634 PWs) bands (ev): -34.3509 -22.9901 -15.3687 -15.3641 -15.3576 -6.8916 -6.6608 -6.6212 -5.0646 1.1844 3.7114 4.1490 4.4670 6.6587 6.8068 7.6861 10.0005 10.5028 k = 0.0000-0.7814-0.0000 ( 1660 PWs) bands (ev): -34.3510 -22.9884 -15.3795 -15.3636 -15.3636 -6.9526 -6.6373 -6.6373 -4.9672 1.5256 2.9038 4.1150 4.1150 7.5828 7.5828 8.1651 9.0775 10.0281 k =-0.3907-0.7814-0.0000 ( 1648 PWs) bands (ev): -34.3509 -22.9886 -15.3737 -15.3686 -15.3612 -6.9237 -6.6758 -6.6497 -4.9577 1.4893 3.4516 3.4940 4.4207 6.9935 7.5749 7.8327 9.9706 10.0218 the Fermi energy is 7.0519 ev ! total energy = -161.01231467 Ry estimated scf accuracy < 6.0E-13 Ry smearing contrib. (-TS) = -0.00107247 Ry internal energy E=F+TS = -161.01124221 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -43.98592406 Ry hartree contribution = 31.00989763 Ry xc contribution = -31.17708135 Ry ewald contribution = -116.85813442 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 4 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 3.46 0.00002355 -0.00000000 0.00000000 3.46 -0.00 0.00 -0.00000000 0.00002355 0.00000000 -0.00 3.46 0.00 0.00000000 0.00000000 0.00002355 0.00 0.00 3.46 Energy error = 3.2E-03 Ry Gradient error = 1.2E-30 Ry/Bohr Cell gradient error = 3.5E+00 kbar number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -161.0091451510 Ry enthalpy new = -161.0123146749 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0102341292 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 582.38630 a.u.^3 ( 86.30075 Ang^3 ) density = 2.34832 g/cm^3 CELL_PARAMETERS (alat= 10.33680000) -0.641220804 -0.000000000 0.641220804 0.000000000 0.641220804 0.641220804 -0.641220804 0.641220804 -0.000000000 ATOMIC_POSITIONS (crystal) K 0.7500000000 0.7500000000 0.7500000000 Ca 0.2500000000 0.2500000000 0.2500000000 B -0.0000000000 -0.0000000000 0.0000000000 S 0.5000000000 0.5000000000 0.5000000000 Writing config-only to output data dir ./temp/uo2-pbesol-cubic-SR.save/ : XML data file NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000004 Generating pointlists ... total cpu time spent up to now is 77.4 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 4.6 total cpu time spent up to now is 78.8 secs total energy = -161.01235994 Ry estimated scf accuracy < 0.00000706 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 1.0 total cpu time spent up to now is 79.4 secs total energy = -161.01235941 Ry estimated scf accuracy < 0.00000233 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 8.33E-09, avg # of iterations = 2.1 total cpu time spent up to now is 80.1 secs total energy = -161.01235950 Ry estimated scf accuracy < 0.00000047 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 4.8 total cpu time spent up to now is 80.9 secs total energy = -161.01235965 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 4.5 total cpu time spent up to now is 81.7 secs total energy = -161.01235966 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.62E-11, avg # of iterations = 4.7 total cpu time spent up to now is 82.5 secs total energy = -161.01235966 Ry estimated scf accuracy < 9.8E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.50E-11, avg # of iterations = 2.4 total cpu time spent up to now is 83.2 secs total energy = -161.01235966 Ry estimated scf accuracy < 9.3E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.32E-12, avg # of iterations = 4.8 total cpu time spent up to now is 84.0 secs total energy = -161.01235967 Ry estimated scf accuracy < 4.6E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 3.4 total cpu time spent up to now is 84.7 secs total energy = -161.01235967 Ry estimated scf accuracy < 1.8E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 6.34E-13, avg # of iterations = 2.0 total cpu time spent up to now is 85.3 secs total energy = -161.01235967 Ry estimated scf accuracy < 2.2E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 6.34E-13, avg # of iterations = 1.4 total cpu time spent up to now is 86.0 secs total energy = -161.01235967 Ry estimated scf accuracy < 1.6E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.76E-13, avg # of iterations = 3.8 total cpu time spent up to now is 86.8 secs total energy = -161.01235967 Ry estimated scf accuracy < 1.5E-11 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.8 total cpu time spent up to now is 87.5 secs total energy = -161.01235967 Ry estimated scf accuracy < 4.1E-12 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 14 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 total cpu time spent up to now is 88.1 secs total energy = -161.01235967 Ry estimated scf accuracy < 1.1E-12 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.179) charge= 7.0175 magn= 0.0000 atom 2 (R=0.179) charge= 7.6118 magn= 0.0000 atom 3 (R=0.179) charge= 1.9323 magn= -0.0000 atom 4 (R=0.179) charge= 3.9317 magn= 0.0000 total cpu time spent up to now is 88.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -34.4351 -23.0607 -15.4370 -15.4370 -15.4370 -6.6606 -6.6606 -6.6606 -5.5721 1.3316 3.6786 3.6786 3.6786 7.6699 7.6699 7.6699 8.9864 8.9864 k =-0.1949 0.1949-0.1949 ( 1642 PWs) bands (ev): -34.4349 -23.0591 -15.4456 -15.4383 -15.4383 -6.8541 -6.6734 -6.6734 -5.3157 1.0610 3.8798 3.8798 4.4492 6.8476 7.0039 7.0039 9.9204 9.9204 k = 0.3899-0.3899 0.3899 ( 1676 PWs) bands (ev): -34.4349 -23.0576 -15.4549 -15.4405 -15.4405 -6.9921 -6.6866 -6.6866 -5.1262 1.0159 4.1072 4.1072 4.6940 6.4823 6.6072 6.6072 10.2690 10.2690 k =-0.0000 0.3899 0.0000 ( 1636 PWs) bands (ev): -34.4347 -23.0583 -15.4460 -15.4406 -15.4406 -6.8836 -6.6812 -6.6812 -5.2493 1.0752 3.8737 3.8737 4.2732 6.3551 7.5903 7.5903 9.4054 9.9553 k = 0.5848-0.1949 0.5848 ( 1651 PWs) bands (ev): -34.4346 -23.0566 -15.4545 -15.4448 -15.4421 -6.9762 -6.7229 -6.6935 -5.0713 1.2241 3.5630 4.0750 4.0757 7.0625 7.1952 7.3162 9.8413 10.0319 k = 0.3899 0.0000 0.3899 ( 1634 PWs) bands (ev): -34.4345 -23.0573 -15.4497 -15.4453 -15.4390 -6.9474 -6.7239 -6.6852 -5.1235 1.1295 3.6619 4.0986 4.4098 6.6021 6.7408 7.6189 9.9314 10.4277 k = 0.0000-0.7798-0.0000 ( 1660 PWs) bands (ev): -34.4346 -23.0556 -15.4603 -15.4450 -15.4450 -7.0075 -6.7010 -6.7010 -5.0276 1.4670 2.8598 4.0608 4.0608 7.5183 7.5183 8.0915 9.0108 9.9608 k =-0.3899-0.7798-0.0000 ( 1648 PWs) bands (ev): -34.4345 -23.0558 -15.4546 -15.4497 -15.4427 -6.9791 -6.7386 -6.7130 -5.0186 1.4302 3.4015 3.4462 4.3666 6.9319 7.5094 7.7641 9.9006 9.9523 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -34.4351 -23.0607 -15.4370 -15.4370 -15.4370 -6.6606 -6.6606 -6.6606 -5.5721 1.3316 3.6786 3.6786 3.6786 7.6699 7.6699 7.6699 8.9864 8.9864 k =-0.1949 0.1949-0.1949 ( 1642 PWs) bands (ev): -34.4349 -23.0591 -15.4456 -15.4383 -15.4383 -6.8541 -6.6734 -6.6734 -5.3157 1.0610 3.8798 3.8798 4.4492 6.8476 7.0039 7.0039 9.9204 9.9204 k = 0.3899-0.3899 0.3899 ( 1676 PWs) bands (ev): -34.4349 -23.0576 -15.4549 -15.4405 -15.4405 -6.9921 -6.6866 -6.6866 -5.1262 1.0159 4.1072 4.1072 4.6940 6.4823 6.6072 6.6072 10.2690 10.2690 k =-0.0000 0.3899 0.0000 ( 1636 PWs) bands (ev): -34.4347 -23.0583 -15.4460 -15.4406 -15.4406 -6.8836 -6.6812 -6.6812 -5.2493 1.0752 3.8737 3.8737 4.2732 6.3551 7.5903 7.5903 9.4054 9.9553 k = 0.5848-0.1949 0.5848 ( 1651 PWs) bands (ev): -34.4346 -23.0566 -15.4545 -15.4448 -15.4421 -6.9762 -6.7229 -6.6935 -5.0713 1.2241 3.5630 4.0750 4.0757 7.0625 7.1952 7.3162 9.8413 10.0319 k = 0.3899 0.0000 0.3899 ( 1634 PWs) bands (ev): -34.4345 -23.0573 -15.4497 -15.4453 -15.4390 -6.9474 -6.7239 -6.6852 -5.1235 1.1295 3.6619 4.0986 4.4098 6.6021 6.7408 7.6189 9.9314 10.4277 k = 0.0000-0.7798-0.0000 ( 1660 PWs) bands (ev): -34.4346 -23.0556 -15.4603 -15.4450 -15.4450 -7.0075 -6.7010 -6.7010 -5.0276 1.4670 2.8598 4.0608 4.0608 7.5183 7.5183 8.0915 9.0108 9.9608 k =-0.3899-0.7798-0.0000 ( 1648 PWs) bands (ev): -34.4345 -23.0558 -15.4546 -15.4497 -15.4427 -6.9791 -6.7386 -6.7130 -5.0186 1.4302 3.4015 3.4462 4.3666 6.9319 7.5094 7.7641 9.9006 9.9523 the Fermi energy is 6.9912 ev ! total energy = -161.01235967 Ry estimated scf accuracy < 8.8E-14 Ry smearing contrib. (-TS) = -0.00105779 Ry internal energy E=F+TS = -161.01130188 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -44.35489970 Ry hartree contribution = 31.12129399 Ry xc contribution = -31.16760972 Ry ewald contribution = -116.61008644 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 15 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 4 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.12 0.00000085 0.00000000 0.00000000 0.12 0.00 0.00 0.00000000 0.00000085 0.00000000 0.00 0.12 0.00 0.00000000 0.00000000 0.00000085 0.00 0.00 0.12 Energy error = 4.5E-05 Ry Gradient error = 1.6E-30 Ry/Bohr Cell gradient error = 1.2E-01 kbar Begin final coordinates new unit-cell volume = 582.38630 a.u.^3 ( 86.30075 Ang^3 ) density = 2.34832 g/cm^3 CELL_PARAMETERS (alat= 10.33680000) -0.641220804 -0.000000000 0.641220804 0.000000000 0.641220804 0.641220804 -0.641220804 0.641220804 -0.000000000 ATOMIC_POSITIONS (crystal) K 0.7500000000 0.7500000000 0.7500000000 Ca 0.2500000000 0.2500000000 0.2500000000 B -0.0000000000 -0.0000000000 0.0000000000 S 0.5000000000 0.5000000000 0.5000000000 End final coordinates Writing config-only to output data dir ./temp/uo2-pbesol-cubic-SR.save/ : XML data file lsda relaxation : a final configuration with zero absolute magnetization has been found the program is checking if it is really the minimum energy structure by performing a new scf iteration without any "electronic" history Initial potential from superposition of free atoms starting charge 27.9760, renormalised to 28.0000 total cpu time spent up to now is 90.0 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 15.3 total cpu time spent up to now is 91.5 secs total energy = -160.82913678 Ry estimated scf accuracy < 0.46614135 Ry total magnetization = 0.09 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 1.0 total cpu time spent up to now is 92.2 secs total energy = -160.99595449 Ry estimated scf accuracy < 0.13432318 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 0.54 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 4.80E-04, avg # of iterations = 3.0 total cpu time spent up to now is 92.9 secs total energy = -161.00675082 Ry estimated scf accuracy < 0.00345924 Ry total magnetization = 0.32 Bohr mag/cell absolute magnetization = 0.45 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 8.9 total cpu time spent up to now is 93.9 secs total energy = -161.01395415 Ry estimated scf accuracy < 0.00062668 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.63 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 4.6 total cpu time spent up to now is 94.8 secs total energy = -161.01487514 Ry estimated scf accuracy < 0.00037341 Ry total magnetization = 0.72 Bohr mag/cell absolute magnetization = 0.72 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 3.8 total cpu time spent up to now is 95.5 secs total energy = -161.01656168 Ry estimated scf accuracy < 0.00042777 Ry total magnetization = 1.14 Bohr mag/cell absolute magnetization = 1.14 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 1.0 total cpu time spent up to now is 96.2 secs total energy = -161.00734152 Ry estimated scf accuracy < 0.00045569 Ry total magnetization = 1.18 Bohr mag/cell absolute magnetization = 1.18 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 4.6 total cpu time spent up to now is 97.0 secs total energy = -161.01190683 Ry estimated scf accuracy < 0.00034210 Ry total magnetization = 0.40 Bohr mag/cell absolute magnetization = 0.40 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 3.8 total cpu time spent up to now is 97.9 secs total energy = -161.01212391 Ry estimated scf accuracy < 0.00028234 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 0.15 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 4.4 total cpu time spent up to now is 98.7 secs total energy = -161.01222772 Ry estimated scf accuracy < 0.00013914 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 4.97E-07, avg # of iterations = 2.9 total cpu time spent up to now is 99.4 secs total energy = -161.01234952 Ry estimated scf accuracy < 0.00006902 Ry total magnetization = -0.12 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 1.6 total cpu time spent up to now is 100.2 secs total energy = -161.01234230 Ry estimated scf accuracy < 0.00006816 Ry total magnetization = -0.05 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.43E-07, avg # of iterations = 2.1 total cpu time spent up to now is 101.0 secs total energy = -161.01235691 Ry estimated scf accuracy < 0.00000391 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 14 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 5.2 total cpu time spent up to now is 102.1 secs total energy = -161.01235952 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 15 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 5.1 total cpu time spent up to now is 103.3 secs total energy = -161.01235941 Ry estimated scf accuracy < 0.00000170 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 16 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 4.8 total cpu time spent up to now is 104.4 secs total energy = -161.01235961 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 17 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 4.97E-10, avg # of iterations = 2.4 total cpu time spent up to now is 105.1 secs total energy = -161.01235966 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 18 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 2.9 total cpu time spent up to now is 105.8 secs total energy = -161.01235966 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 19 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 7.12E-11, avg # of iterations = 4.2 total cpu time spent up to now is 106.6 secs total energy = -161.01235966 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 20 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.67E-12, avg # of iterations = 5.0 total cpu time spent up to now is 107.6 secs total energy = -161.01235967 Ry estimated scf accuracy < 1.5E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 21 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.28E-13, avg # of iterations = 4.3 total cpu time spent up to now is 108.7 secs total energy = -161.01235967 Ry estimated scf accuracy < 2.2E-11 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 22 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.6 total cpu time spent up to now is 109.8 secs total energy = -161.01235967 Ry estimated scf accuracy < 7.1E-12 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 23 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.2 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.179) charge= 7.0175 magn= -0.0000 atom 2 (R=0.179) charge= 7.6118 magn= -0.0000 atom 3 (R=0.179) charge= 1.9323 magn= -0.0000 atom 4 (R=0.179) charge= 3.9317 magn= 0.0000 total cpu time spent up to now is 110.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -34.4351 -23.0607 -15.4370 -15.4370 -15.4370 -6.6606 -6.6606 -6.6606 -5.5721 1.3316 3.6786 3.6786 3.6786 7.6699 7.6699 7.6699 8.9864 8.9864 k =-0.1949 0.1949-0.1949 ( 1642 PWs) bands (ev): -34.4349 -23.0591 -15.4456 -15.4383 -15.4383 -6.8541 -6.6734 -6.6734 -5.3157 1.0610 3.8798 3.8798 4.4492 6.8476 7.0039 7.0039 9.9204 9.9204 k = 0.3899-0.3899 0.3899 ( 1676 PWs) bands (ev): -34.4349 -23.0576 -15.4549 -15.4405 -15.4405 -6.9921 -6.6866 -6.6866 -5.1262 1.0159 4.1072 4.1072 4.6940 6.4823 6.6072 6.6072 10.2690 10.2690 k =-0.0000 0.3899 0.0000 ( 1636 PWs) bands (ev): -34.4347 -23.0583 -15.4460 -15.4406 -15.4406 -6.8836 -6.6812 -6.6812 -5.2493 1.0752 3.8737 3.8737 4.2732 6.3551 7.5903 7.5903 9.4054 9.9553 k = 0.5848-0.1949 0.5848 ( 1651 PWs) bands (ev): -34.4346 -23.0566 -15.4545 -15.4448 -15.4421 -6.9762 -6.7229 -6.6935 -5.0713 1.2241 3.5630 4.0750 4.0757 7.0625 7.1952 7.3162 9.8413 10.0319 k = 0.3899 0.0000 0.3899 ( 1634 PWs) bands (ev): -34.4345 -23.0573 -15.4497 -15.4453 -15.4390 -6.9474 -6.7239 -6.6852 -5.1235 1.1295 3.6619 4.0986 4.4098 6.6021 6.7408 7.6189 9.9314 10.4277 k = 0.0000-0.7798-0.0000 ( 1660 PWs) bands (ev): -34.4346 -23.0556 -15.4603 -15.4450 -15.4450 -7.0075 -6.7010 -6.7010 -5.0276 1.4670 2.8598 4.0608 4.0608 7.5183 7.5183 8.0915 9.0108 9.9608 k =-0.3899-0.7798-0.0000 ( 1648 PWs) bands (ev): -34.4345 -23.0558 -15.4546 -15.4497 -15.4427 -6.9791 -6.7386 -6.7130 -5.0186 1.4302 3.4015 3.4462 4.3666 6.9319 7.5094 7.7641 9.9006 9.9523 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -34.4351 -23.0607 -15.4370 -15.4370 -15.4370 -6.6606 -6.6606 -6.6606 -5.5721 1.3316 3.6786 3.6786 3.6786 7.6699 7.6699 7.6699 8.9864 8.9864 k =-0.1949 0.1949-0.1949 ( 1642 PWs) bands (ev): -34.4349 -23.0591 -15.4456 -15.4383 -15.4383 -6.8541 -6.6734 -6.6734 -5.3157 1.0609 3.8798 3.8798 4.4492 6.8476 7.0039 7.0039 9.9204 9.9204 k = 0.3899-0.3899 0.3899 ( 1676 PWs) bands (ev): -34.4349 -23.0576 -15.4549 -15.4405 -15.4405 -6.9921 -6.6866 -6.6866 -5.1262 1.0159 4.1072 4.1072 4.6940 6.4823 6.6072 6.6072 10.2690 10.2690 k =-0.0000 0.3899 0.0000 ( 1636 PWs) bands (ev): -34.4347 -23.0583 -15.4460 -15.4406 -15.4406 -6.8836 -6.6812 -6.6812 -5.2493 1.0752 3.8737 3.8737 4.2732 6.3551 7.5903 7.5903 9.4054 9.9553 k = 0.5848-0.1949 0.5848 ( 1651 PWs) bands (ev): -34.4346 -23.0566 -15.4545 -15.4448 -15.4421 -6.9762 -6.7229 -6.6935 -5.0713 1.2241 3.5630 4.0750 4.0757 7.0625 7.1952 7.3162 9.8413 10.0319 k = 0.3899 0.0000 0.3899 ( 1634 PWs) bands (ev): -34.4345 -23.0573 -15.4497 -15.4453 -15.4390 -6.9474 -6.7239 -6.6852 -5.1235 1.1295 3.6619 4.0986 4.4098 6.6021 6.7408 7.6189 9.9314 10.4277 k = 0.0000-0.7798-0.0000 ( 1660 PWs) bands (ev): -34.4346 -23.0556 -15.4603 -15.4450 -15.4450 -7.0075 -6.7011 -6.7011 -5.0276 1.4670 2.8598 4.0608 4.0608 7.5183 7.5183 8.0915 9.0108 9.9608 k =-0.3899-0.7798-0.0000 ( 1648 PWs) bands (ev): -34.4345 -23.0558 -15.4546 -15.4497 -15.4426 -6.9791 -6.7386 -6.7130 -5.0186 1.4302 3.4015 3.4462 4.3666 6.9319 7.5094 7.7641 9.9006 9.9523 the Fermi energy is 6.9912 ev ! total energy = -161.01235967 Ry estimated scf accuracy < 5.1E-13 Ry smearing contrib. (-TS) = -0.00105779 Ry internal energy E=F+TS = -161.01130188 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -44.35489828 Ry hartree contribution = 31.12129252 Ry xc contribution = -31.16760967 Ry ewald contribution = -116.61008644 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 23 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 4 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.12 0.00000085 0.00000000 0.00000000 0.12 0.00 0.00 0.00000000 0.00000085 0.00000000 0.00 0.12 0.00 0.00000000 0.00000000 0.00000085 0.00 0.00 0.12 Energy error = 4.5E-05 Ry Gradient error = 4.1E-30 Ry/Bohr Cell gradient error = 1.2E-01 kbar bfgs converged in 6 scf cycles and 5 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-04 Ry/Bohr, cell < 5.0E-01 kbar) End of BFGS Geometry Optimization Final enthalpy = -161.0123596653 Ry File ./temp/uo2-pbesol-cubic-SR.bfgs deleted, as requested Begin final coordinates new unit-cell volume = 582.38630 a.u.^3 ( 86.30075 Ang^3 ) density = 2.34832 g/cm^3 CELL_PARAMETERS (alat= 10.33680000) -0.641220804 -0.000000000 0.641220804 0.000000000 0.641220804 0.641220804 -0.641220804 0.641220804 -0.000000000 ATOMIC_POSITIONS (crystal) K 0.7500000000 0.7500000000 0.7500000000 Ca 0.2500000000 0.2500000000 0.2500000000 B -0.0000000000 -0.0000000000 0.0000000000 S 0.5000000000 0.5000000000 0.5000000000 End final coordinates Writing config-only to output data dir ./temp/uo2-pbesol-cubic-SR.save/ : XML data file Final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 601 303 87 19667 6931 1070 Max 602 304 88 19671 6932 1073 Sum 2407 1213 349 78679 27725 4285 Using Slab Decomposition bravais-lattice index = 2 lattice parameter (alat) = 10.3368 a.u. unit-cell volume = 582.3863 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 4 number of electrons = 28.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 400.0000 Ry scf convergence threshold = 1.0E-12 mixing beta = 0.5000 number of iterations used = 8 local-TF mixing press convergence thresh. = 5.0E-01 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 10.336800 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.641221 -0.000000 0.641221 ) a(2) = ( 0.000000 0.641221 0.641221 ) a(3) = ( -0.641221 0.641221 -0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.779763 -0.779763 0.779763 ) b(2) = ( 0.779763 0.779763 0.779763 ) b(3) = ( -0.779763 0.779763 -0.779763 ) PseudoPot. # 1 for K read from file: ../K.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: a615a8f717a71f2b7cfda9f01bebdf92 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using 'atomic' code by A. Dal Corso v.7.3 Using radial grid of 1165 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: ../Ca.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f9eaf9ffc969e2499caa3b944a9506 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using 'atomic' code by A. Dal Corso v.7.3 Using radial grid of 1169 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: ../B.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 8a1d1f10f1d6f88aeb992d6899d46de9 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using 'atomic' code by A. Dal Corso v.7.3 Using radial grid of 1059 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for S read from file: ../S.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 27249100659272bc042eb76859de1268 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using 'atomic' code by A. Dal Corso v.7.3 Using radial grid of 1151 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09800 K ( 1.00) Ca 10.00 40.07800 Ca( 1.00) B 3.00 10.81000 B ( 1.00) S 6.00 32.06000 S ( 1.00) Starting magnetic structure atomic species magnetization K -0.000 Ca -0.000 B -0.000 S 0.000 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 K tau( 1) = ( -0.9618312 0.9618312 0.9618312 ) 2 Ca tau( 2) = ( -0.3206104 0.3206104 0.3206104 ) 3 B tau( 3) = ( -0.0000000 0.0000000 -0.0000000 ) 4 S tau( 4) = ( -0.6412208 0.6412208 0.6412208 ) number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( -0.1949406 0.1949406 -0.1949406), wk = 0.1250000 k( 3) = ( 0.3898813 -0.3898813 0.3898813), wk = 0.0625000 k( 4) = ( -0.0000000 0.3898813 0.0000000), wk = 0.0937500 k( 5) = ( 0.5848219 -0.1949406 0.5848219), wk = 0.3750000 k( 6) = ( 0.3898813 0.0000000 0.3898813), wk = 0.1875000 k( 7) = ( 0.0000000 -0.7797626 -0.0000000), wk = 0.0468750 k( 8) = ( -0.3898813 -0.7797626 -0.0000000), wk = 0.0937500 Dense grid: 78679 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27725 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 100.44 MB Estimated total dynamical RAM > 401.77 MB Check: negative core charge= -0.000001 Generating pointlists ... Initial potential from superposition of free atoms starting charge 27.9760, renormalised to 28.0000 Starting wfcs are 24 randomized atomic wfcs total cpu time spent up to now is 113.5 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 20.0 total cpu time spent up to now is 118.2 secs total energy = -161.02576308 Ry estimated scf accuracy < 0.07370710 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 2.2 total cpu time spent up to now is 120.2 secs total energy = -161.01645069 Ry estimated scf accuracy < 0.02909939 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 3.1 total cpu time spent up to now is 122.5 secs total energy = -161.01942540 Ry estimated scf accuracy < 0.00242643 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.67E-06, avg # of iterations = 12.6 total cpu time spent up to now is 125.6 secs total energy = -161.02203403 Ry estimated scf accuracy < 0.00140373 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.01E-06, avg # of iterations = 3.1 total cpu time spent up to now is 127.7 secs total energy = -161.02142723 Ry estimated scf accuracy < 0.00126271 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 4.51E-06, avg # of iterations = 4.8 total cpu time spent up to now is 130.0 secs total energy = -161.02158499 Ry estimated scf accuracy < 0.00017927 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 6.40E-07, avg # of iterations = 5.8 total cpu time spent up to now is 132.1 secs total energy = -161.02162243 Ry estimated scf accuracy < 0.00006782 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 3.9 total cpu time spent up to now is 133.7 secs total energy = -161.02164348 Ry estimated scf accuracy < 0.00000354 Ry total magnetization = -0.03 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 6.1 total cpu time spent up to now is 135.9 secs total energy = -161.02164715 Ry estimated scf accuracy < 0.00000587 Ry total magnetization = -0.04 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.6 total cpu time spent up to now is 138.0 secs total energy = -161.02163982 Ry estimated scf accuracy < 0.00000967 Ry total magnetization = -0.03 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.6 total cpu time spent up to now is 140.1 secs total energy = -161.02163969 Ry estimated scf accuracy < 0.00000360 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 4.8 total cpu time spent up to now is 142.5 secs total energy = -161.02164168 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.34E-10, avg # of iterations = 6.1 total cpu time spent up to now is 144.8 secs total energy = -161.02164183 Ry estimated scf accuracy < 8.0E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 14 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.84E-11, avg # of iterations = 5.6 total cpu time spent up to now is 146.6 secs total energy = -161.02164184 Ry estimated scf accuracy < 5.8E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 4.5 total cpu time spent up to now is 148.2 secs total energy = -161.02164184 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.79E-12, avg # of iterations = 4.9 total cpu time spent up to now is 149.9 secs total energy = -161.02164184 Ry estimated scf accuracy < 1.3E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 17 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 4.79E-13, avg # of iterations = 5.4 total cpu time spent up to now is 151.7 secs total energy = -161.02164184 Ry estimated scf accuracy < 6.2E-11 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 18 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.21E-13, avg # of iterations = 4.2 total cpu time spent up to now is 153.4 secs total energy = -161.02164184 Ry estimated scf accuracy < 3.7E-12 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 19 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 154.9 secs total energy = -161.02164184 Ry estimated scf accuracy < 1.2E-12 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 20 ecut= 50.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.4 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.179) charge= 7.0182 magn= -0.0000 atom 2 (R=0.179) charge= 7.6140 magn= -0.0000 atom 3 (R=0.179) charge= 1.9324 magn= -0.0000 atom 4 (R=0.179) charge= 3.9311 magn= 0.0000 total cpu time spent up to now is 156.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -34.4214 -23.0637 -15.4262 -15.4262 -15.4262 -6.6633 -6.6633 -6.6633 -5.5760 1.3324 3.6743 3.6743 3.6743 7.6608 7.6608 7.6608 8.9684 8.9684 k =-0.1949 0.1949-0.1949 ( 3479 PWs) bands (ev): -34.4211 -23.0622 -15.4342 -15.4273 -15.4273 -6.8565 -6.6759 -6.6759 -5.3196 1.0612 3.8752 3.8752 4.4458 6.8412 6.9957 6.9957 9.8955 9.8955 k = 0.3899-0.3899 0.3899 ( 3444 PWs) bands (ev): -34.4208 -23.0606 -15.4422 -15.4282 -15.4282 -6.9940 -6.6884 -6.6884 -5.1299 1.0162 4.1032 4.1032 4.6917 6.4785 6.6003 6.6003 10.2447 10.2447 k =-0.0000 0.3899 0.0000 ( 3511 PWs) bands (ev): -34.4210 -23.0614 -15.4351 -15.4297 -15.4297 -6.8864 -6.6837 -6.6837 -5.2532 1.0754 3.8691 3.8691 4.2701 6.3482 7.5806 7.5806 9.3855 9.9335 k = 0.5848-0.1949 0.5848 ( 3472 PWs) bands (ev): -34.4207 -23.0596 -15.4424 -15.4334 -15.4307 -6.9784 -6.7252 -6.6958 -5.0751 1.2244 3.5597 4.0713 4.0714 7.0541 7.1886 7.3097 9.8242 10.0079 k = 0.3899 0.0000 0.3899 ( 3487 PWs) bands (ev): -34.4208 -23.0604 -15.4385 -15.4342 -15.4284 -6.9500 -6.7263 -6.6881 -5.1274 1.1295 3.6576 4.0942 4.4067 6.5935 6.7339 7.6102 9.9087 10.3949 k = 0.0000-0.7798-0.0000 ( 3490 PWs) bands (ev): -34.4206 -23.0587 -15.4481 -15.4331 -15.4331 -7.0096 -6.7031 -6.7031 -5.0314 1.4676 2.8568 4.0565 4.0565 7.5100 7.5100 8.0853 9.0020 9.9379 k =-0.3899-0.7798-0.0000 ( 3448 PWs) bands (ev): -34.4206 -23.0589 -15.4429 -15.4380 -15.4311 -6.9813 -6.7406 -6.7152 -5.0225 1.4306 3.3984 3.4419 4.3624 6.9242 7.5004 7.7576 9.8807 9.9317 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -34.4214 -23.0637 -15.4262 -15.4262 -15.4262 -6.6633 -6.6633 -6.6633 -5.5760 1.3324 3.6743 3.6743 3.6743 7.6608 7.6608 7.6608 8.9684 8.9684 k =-0.1949 0.1949-0.1949 ( 3479 PWs) bands (ev): -34.4211 -23.0622 -15.4342 -15.4273 -15.4273 -6.8565 -6.6759 -6.6759 -5.3196 1.0612 3.8752 3.8752 4.4458 6.8412 6.9957 6.9957 9.8955 9.8955 k = 0.3899-0.3899 0.3899 ( 3444 PWs) bands (ev): -34.4208 -23.0606 -15.4422 -15.4282 -15.4282 -6.9940 -6.6884 -6.6884 -5.1299 1.0162 4.1032 4.1032 4.6917 6.4785 6.6003 6.6003 10.2447 10.2447 k =-0.0000 0.3899 0.0000 ( 3511 PWs) bands (ev): -34.4210 -23.0614 -15.4351 -15.4297 -15.4297 -6.8864 -6.6837 -6.6837 -5.2532 1.0754 3.8691 3.8691 4.2701 6.3482 7.5806 7.5806 9.3855 9.9335 k = 0.5848-0.1949 0.5848 ( 3472 PWs) bands (ev): -34.4207 -23.0596 -15.4424 -15.4334 -15.4307 -6.9784 -6.7252 -6.6958 -5.0751 1.2244 3.5597 4.0713 4.0714 7.0541 7.1886 7.3097 9.8242 10.0079 k = 0.3899 0.0000 0.3899 ( 3487 PWs) bands (ev): -34.4208 -23.0604 -15.4385 -15.4342 -15.4284 -6.9500 -6.7263 -6.6881 -5.1274 1.1295 3.6576 4.0942 4.4067 6.5935 6.7339 7.6102 9.9087 10.3949 k = 0.0000-0.7798-0.0000 ( 3490 PWs) bands (ev): -34.4206 -23.0587 -15.4481 -15.4331 -15.4331 -7.0096 -6.7031 -6.7031 -5.0314 1.4676 2.8568 4.0565 4.0565 7.5100 7.5100 8.0853 9.0020 9.9379 k =-0.3899-0.7798-0.0000 ( 3448 PWs) bands (ev): -34.4206 -23.0589 -15.4429 -15.4380 -15.4311 -6.9813 -6.7406 -6.7152 -5.0225 1.4306 3.3984 3.4419 4.3624 6.9242 7.5004 7.7576 9.8807 9.9317 the Fermi energy is 6.9832 ev ! total energy = -161.02164184 Ry estimated scf accuracy < 6.5E-13 Ry smearing contrib. (-TS) = -0.00106400 Ry internal energy E=F+TS = -161.02057784 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -44.37280162 Ry hartree contribution = 31.13210657 Ry xc contribution = -31.16979637 Ry ewald contribution = -116.61008643 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 20 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 4 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 11.77 0.00008000 -0.00000000 0.00000000 11.77 -0.00 0.00 -0.00000000 0.00008000 0.00000000 -0.00 11.77 0.00 0.00000000 0.00000000 0.00008000 0.00 0.00 11.77 Writing all to output data dir ./temp/uo2-pbesol-cubic-SR.save/ : XML data file, charge density, pseudopotentials, collected wavefunctions init_run : 2.56s CPU 2.63s WALL ( 2 calls) electrons : 141.09s CPU 143.38s WALL ( 8 calls) update_pot : 0.28s CPU 0.28s WALL ( 5 calls) forces : 2.35s CPU 2.38s WALL ( 8 calls) stress : 10.11s CPU 10.16s WALL ( 8 calls) Called by init_run: wfcinit : 0.50s CPU 0.51s WALL ( 2 calls) potinit : 0.29s CPU 0.30s WALL ( 3 calls) hinit0 : 1.14s CPU 1.17s WALL ( 2 calls) Called by electrons: c_bands : 68.22s CPU 69.35s WALL ( 134 calls) sum_band : 47.27s CPU 47.97s WALL ( 134 calls) v_of_rho : 6.73s CPU 6.75s WALL ( 141 calls) newd : 17.77s CPU 18.19s WALL ( 141 calls) mix_rho : 1.91s CPU 1.92s WALL ( 134 calls) Called by c_bands: init_us_2 : 1.48s CPU 1.52s WALL ( 4576 calls) init_us_2:cp : 1.46s CPU 1.51s WALL ( 4576 calls) cegterg : 62.03s CPU 63.07s WALL ( 2144 calls) Called by *egterg: cdiaghg : 4.53s CPU 4.61s WALL ( 11099 calls) h_psi : 49.75s CPU 50.63s WALL ( 11243 calls) s_psi : 1.58s CPU 1.61s WALL ( 11243 calls) g_psi : 0.33s CPU 0.33s WALL ( 9067 calls) Called by h_psi: h_psi:calbec : 2.62s CPU 2.67s WALL ( 11243 calls) vloc_psi : 45.09s CPU 45.89s WALL ( 11243 calls) add_vuspsi : 1.70s CPU 1.74s WALL ( 11243 calls) General routines calbec : 3.62s CPU 3.70s WALL ( 14027 calls) fft : 2.65s CPU 2.69s WALL ( 3834 calls) ffts : 0.69s CPU 0.70s WALL ( 2851 calls) fftw : 43.52s CPU 44.27s WALL ( 265856 calls) interpolate : 0.31s CPU 0.31s WALL ( 282 calls) Parallel routines PWSCF : 2m37.40s CPU 2m39.93s WALL This run was terminated on: 22:12:13 31May2024 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=