Program PWSCF v.7.2 starts on 20Apr2024 at 11: 0:41 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 1 processors MPI processes distributed on 1 nodes 241420 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Program PWSCF v.7.2 starts on 20Apr2024 at 11: 0:41 This program is part of the open-source Quantum ESPRESSO suite %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_namelists (2): could not find namelist &control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Program PWSCF v.7.2 starts on 20Apr2024 at 11: 0:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite 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", "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 1 processors MPI processes distributed on 1 nodes 241410 MiB available memory on the printing compute node when the environment starts in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors MPI processes distributed on 1 nodes 241410 MiB available memory on the printing compute node when the environment starts Waiting for input... Waiting for input... Reading input from standard input Program PWSCF v.7.2 starts on 20Apr2024 at 11: 0:41 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 1 processors MPI processes distributed on 1 nodes 241406 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Reading input from standard input ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. ------------------------------------------------------- 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 121 121 43 869 869 181 Using Slab Decomposition bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PZ NOGX NOGC ( 1 1 0 0 0 0 0) celldm(1)= 7.500000 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 Al read from file: /gpfs/share/home/2200011421/qe72/qe-7.2/pseudo/Al.pz-vbc.UPF MD5 check sum: f06ceae8da0fe5c02c98e3688433298c Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0078125 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0234375 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0234375 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0234375 k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0234375 k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0234375 k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0234375 k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0234375 k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0234375 k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0468750 k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0468750 k( 12) = ( 0.0625000 0.1875000 0.5625000), wk = 0.0468750 k( 13) = ( 0.0625000 0.1875000 0.6875000), wk = 0.0468750 k( 14) = ( 0.0625000 0.1875000 0.8125000), wk = 0.0468750 k( 15) = ( 0.0625000 0.1875000 0.9375000), wk = 0.0468750 k( 16) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0234375 k( 17) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0468750 k( 18) = ( 0.0625000 0.3125000 0.5625000), wk = 0.0468750 k( 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 121 121 43 869 869 181 Using Slab Decomposition bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PZ NOGX NOGC ( 1 1 0 0 0 0 0) celldm(1)= 7.500000 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 Al read from file: /gpfs/share/home/2200011421/qe72/qe-7.2/pseudo/Al.pz-vbc.UPF MD5 check sum: f06ceae8da0fe5c02c98e3688433298c Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0078125 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0234375 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0234375 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0234375 k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0234375 k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0234375 k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0234375 k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0234375 k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0234375 k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0468750 k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0468750 k( 12) = ( 0.0625000 0.1875000 0.5625000), wk = 0.0468750 k( 13) = ( 0.0625000 0.1875000 0.6875000), wk = 0.0468750 k( 14) = ( 0.0625000 0.1875000 0.8125000), wk = 0.0468750 k( 15) = ( 0.0625000 0.1875000 0.9375000), wk = 0.0468750 k( 16) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0234375 k( 17) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0468750 k( 18) = ( 0.0625000 0.3125000 0.5625000), wk = 0.0468750 k( 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 121 121 43 869 869 181 Using Slab Decomposition bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PZ NOGX NOGC ( 1 1 0 0 0 0 0) celldm(1)= 7.500000 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 Al read from file: /gpfs/share/home/2200011421/qe72/qe-7.2/pseudo/Al.pz-vbc.UPF MD5 check sum: f06ceae8da0fe5c02c98e3688433298c Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0078125 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0234375 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0234375 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0234375 k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0234375 k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0234375 k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0234375 k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0234375 k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0234375 k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0468750 k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0468750 k( 12) = ( 0.0625000 0.1875000 0.5625000), wk = 0.0468750 k( 13) = ( 0.0625000 0.1875000 0.6875000), wk = 0.0468750 k( 14) = ( 0.0625000 0.1875000 0.8125000), wk = 0.0468750 k( 15) = ( 0.0625000 0.1875000 0.9375000), wk = 0.0468750 k( 16) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0234375 k( 17) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0468750 k( 18) = ( 0.0625000 0.3125000 0.5625000), wk = 0.0468750 k( 19) = ( 0.0625000 0.3125000 0.6875000), wk = 0.0468750 k( 20) = ( 0.0625000 0.3125000 0.8125000), wk = 0.0468750 k( 21) = ( 0.0625000 0.3125000 0.9375000), wk = 0.0468750 k( 22) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0234375 k( 23) = ( 0.0625000 0.4375000 0.5625000), wk = 0.0468750 k( 24) = ( 0.0625000 0.4375000 0.6875000), wk = 0.0468750 k( 25) = ( 0.0625000 0.4375000 0.8125000), wk = 0.0468750 k( 26) = ( 0.0625000 0.4375000 0.9375000), wk = 0.0468750 k( 27) = ( 0.0625000 0.5625000 0.5625000), wk = 0.0234375 k( 28) = ( 0.0625000 0.5625000 0.6875000), wk = 0.0468750 k( 29) = ( 0.0625000 0.5625000 0.8125000), wk = 0.0468750 k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0234375 k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0468750 k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0234375 k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0078125 k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0234375 k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0234375 k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0234375 k( 37) = ( 0.1875000 0.1875000 0.6875000), wk = 0.0234375 k( 38) = ( 0.1875000 0.1875000 0.8125000), wk = 0.0234375 k( 39) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0234375 k( 40) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0468750 k( 41) = ( 0.1875000 0.3125000 0.5625000), wk = 0.0468750 k( 42) = ( 0.1875000 0.3125000 0.6875000), wk = 0.0468750 k( 43) = ( 0.1875000 0.3125000 0.8125000), wk = 0.0468750 k( 44) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0234375 k( 45) = ( 0.1875000 0.4375000 0.5625000), wk = 0.0468750 k( 46) = ( 0.1875000 0.4375000 0.6875000), wk = 0.0468750 k( 47) = ( 0.1875000 0.4375000 0.8125000), wk = 0.0468750 k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0234375 k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0468750 k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0234375 k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0078125 k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0234375 k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0234375 k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0234375 k( 55) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0234375 k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0468750 k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0468750 k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0234375 k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0078125 k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0234375 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 1.27 MB Initial potential from superposition of free atoms starting charge 2.9979, renormalised to 3.0000 Starting wfcs are 4 randomized atomic wfcs + 2 random wfcs total cpu time spent up to now is 0.3 secs Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 2.1 total cpu time spent up to now is 0.9 secs total energy = -4.18725730 Ry estimated scf accuracy < 0.005 19) = ( 0.0625000 0.3125000 0.6875000), wk = 0.0468750 k( 20) = ( 0.0625000 0.3125000 0.8125000), wk = 0.0468750 k( 21) = ( 0.0625000 0.3125000 0.9375000), wk = 0.0468750 k( 22) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0234375 k( 23) = ( 0.0625000 0.4375000 0.5625000), wk = 0.0468750 k( 24) = ( 0.0625000 0.4375000 0.6875000), wk = 0.0468750 k( 25) = ( 0.0625000 0.4375000 0.8125000), wk = 0.0468750 k( 26) = ( 0.0625000 0.4375000 0.9375000), wk = 0.0468750 k( 27) = ( 0.0625000 0.5625000 0.5625000), wk = 0.0234375 k( 28) = ( 0.0625000 0.5625000 0.6875000), wk = 0.0468750 k( 29) = ( 0.0625000 0.5625000 0.8125000), wk = 0.0468750 k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0234375 k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0468750 k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0234375 k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0078125 k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0234375 k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0234375 k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0234375 k( 37) = ( 0.1875000 0.1875000 0.6875000), wk = 0.0234375 k( 38) = ( 0.1875000 0.1875000 0.8125000), wk = 0.0234375 k( 39) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0234375 k( 40) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0468750 k( 41) = ( 0.1875000 0.3125000 0.5625000), wk = 0.0468750 k( 42) = ( 0.1875000 0.3125000 0.6875000), wk = 0.0468750 k( 43) = ( 0.1875000 0.3125000 0.8125000), wk = 0.0468750 k( 44) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0234375 k( 45) = ( 0.1875000 0.4375000 0.5625000), wk = 0.0468750 k( 46) = ( 0.1875000 0.4375000 0.6875000), wk = 0.0468750 k( 47) = ( 0.1875000 0.4375000 0.8125000), wk = 0.0468750 k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0234375 k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0468750 k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0234375 k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0078125 k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0234375 k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0234375 k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0234375 k( 55) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0234375 k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0468750 k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0468750 k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0234375 k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0078125 k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0234375 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 1.27 MB Initial potential from superposition of free atoms starting charge 2.9979, renormalised to 3.0000 Starting wfcs are 4 randomized atomic wfcs + 2 random wfcs total cpu time spent up to now is 0.3 secs Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 2.1 total cpu time spent up to now is 0.6 secs total energy = -4.18725730 Ry estimated scf accuracy < 0.005 19) = ( 0.0625000 0.3125000 0.6875000), wk = 0.0468750 k( 20) = ( 0.0625000 0.3125000 0.8125000), wk = 0.0468750 k( 21) = ( 0.0625000 0.3125000 0.9375000), wk = 0.0468750 k( 22) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0234375 k( 23) = ( 0.0625000 0.4375000 0.5625000), wk = 0.0468750 k( 24) = ( 0.0625000 0.4375000 0.6875000), wk = 0.0468750 k( 25) = ( 0.0625000 0.4375000 0.8125000), wk = 0.0468750 k( 26) = ( 0.0625000 0.4375000 0.9375000), wk = 0.0468750 k( 27) = ( 0.0625000 0.5625000 0.5625000), wk = 0.0234375 k( 28) = ( 0.0625000 0.5625000 0.6875000), wk = 0.0468750 k( 29) = ( 0.0625000 0.5625000 0.8125000), wk = 0.0468750 k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0234375 k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0468750 k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0234375 k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0078125 k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0234375 k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0234375 k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0234375 k( 37) = ( 0.1875000 0.1875000 0.6875000), wk = 0.0234375 k( 38) = ( 0.1875000 0.1875000 0.8125000), wk = 0.0234375 k( 39) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0234375 k( 40) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0468750 k( 41) = ( 0.1875000 0.3125000 0.5625000), wk = 0.0468750 k( 42) = ( 0.1875000 0.3125000 0.6875000), wk = 0.0468750 k( 43) = ( 0.1875000 0.3125000 0.8125000), wk = 0.0468750 k( 44) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0234375 k( 45) = ( 0.1875000 0.4375000 0.5625000), wk = 0.0468750 k( 46) = ( 0.1875000 0.4375000 0.6875000), wk = 0.0468750 k( 47) = ( 0.1875000 0.4375000 0.8125000), wk = 0.0468750 k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0234375 k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0468750 k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0234375 k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0078125 k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0234375 k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0234375 k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0234375 k( 55) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0234375 k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0468750 k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0468750 k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0234375 k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0078125 k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0234375 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 1.27 MB Initial potential from superposition of free atoms starting charge 2.9979, renormalised to 3.0000 Starting wfcs are 4 randomized atomic wfcs + 2 random wfcs total cpu time spent up to now is 0.3 secs Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 2.1 total cpu time spent up to now is 0.8 secs total energy = -4.18725730 Ry estimated scf accuracy < 0.00588169 Ry iteration # 2 ecut= 15.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.9 secs total energy = -4.18725457 Ry estimated scf accuracy < 0.00045419 Ry iteration # 3 ecut= 15.00 Ry beta= 0.70 Davidson diagonalization with overlap 88169 Ry iteration # 2 ecut= 15.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.0 secs total energy = -4.18725457 Ry estimated scf accuracy < 0.00045419 Ry iteration # 3 ecut= 15.00 Ry beta= 0.70 Davidson diagonalization with overlap 88169 Ry iteration # 2 ecut= 15.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.8 secs total energy = -4.18725457 Ry estimated scf accuracy < 0.00045419 Ry iteration # 3 ecut= 15.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 1.9 total cpu time spent up to now is 1.0 secs End of self-consistent calculation k = 0.0625 0.0625 0.0625 ( 113 PWs) bands (ev): -3.0799 19.3074 20.7685 20.7685 23.1340 23.1343 k = 0.0625 0.0625 0.1875 ( 111 PWs) bands (ev): -2.7827 17.6258 19.1892 20.2770 22.4671 24.4736 k = 0.0625 0.0625 0.3125 ( 106 PWs) bands (ev): -2.1902 16.0983 17.7532 18.9160 21.4294 21.8083 k = 0.0625 0.0625 0.4375 ( 103 PWs) bands (ev): -1.3094 14.7950 16.5526 17.6159 18.3710 20.6641 k = 0.0625 0.0625 0.5625 ( 103 PWs) bands (ev): -0.1500 13.7345 15.2343 15.5866 16.6092 19.8030 k = 0.0625 0.0625 0.6875 ( 105 PWs) bands (ev): 1.2791 12.3162 12.9847 14.8645 15.7970 19.0940 k = 0.0625 0.0625 0.8125 ( 105 PWs) bands (ev): 2.9581 9.6946 12.4277 14.3844 15.2584 18.6076 k = 0.0625 0.0625 0.9375 ( 103 PWs) bands (ev): 4.8009 7.3727 12.1587 14.1469 14.9892 18.3586 k = 0.0625 0.1875 0.1875 ( 108 PWs) bands (ev): -2.4860 15.9029 18.1433 21.3063 23.3527 23.7853 k = 0.0625 0.1875 0.3125 ( 104 PWs) bands (ev): -1.8951 14.3532 16.7499 20.7071 21.6906 23.3073 k = 0.0625 0.1875 0.4375 ( 103 PWs) bands (ev):