Program PWSCF v.7.0 starts on 16Dec2024 at 23:54:20 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 Serial version 0 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 Se.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1147 1147 327 142121 142121 22015 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 8.2770 a.u. unit-cell volume = 2264.1202 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 8.277000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.874429 0.000000 ) a(3) = ( 0.000000 0.000000 4.566210 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.143603 0.000000 ) b(3) = ( 0.000000 0.000000 0.219000 ) PseudoPot. # 1 for Ge read from file: C:\Users\kozmo\.burai\.pseudopot/Ge.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: d3a377e8b4d95333890db72d0e6c18aa Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using 'atomic' code by A. Dal Corso v.7.0 Shape of augmentation charge: PSQ Using radial grid of 1207 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: C:\Users\kozmo\.burai\.pseudopot/Se.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: f4ae40315ef15ad64ae0f8d63a9b9220 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using 'atomic' code by A. Dal Corso v.7.0 Shape of augmentation charge: PSQ Using radial grid of 1211 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.63000 Ge( 1.00) Se 6.00 78.96000 Se( 1.00) 8 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 Ge tau( 1) = ( 0.0000000 0.0000000 2.2831050 ) 2 Se tau( 2) = ( 0.5000000 0.4372146 2.2831050 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ge tau( 1) = ( 0.0000000 0.0000000 0.5000000 ) 2 Se tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) number of k points= 49 Gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0953003 0.0000000), wk = 0.0277778 k( 3) = ( 0.0000000 0.1906005 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2859008 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.3812010 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.4765013 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5718016 0.0000000), wk = 0.0138889 k( 8) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0277778 k( 9) = ( 0.0833333 0.0953003 0.0000000), wk = 0.0555556 k( 10) = ( 0.0833333 0.1906005 0.0000000), wk = 0.0555556 k( 11) = ( 0.0833333 0.2859008 0.0000000), wk = 0.0555556 k( 12) = ( 0.0833333 0.3812010 0.0000000), wk = 0.0555556 k( 13) = ( 0.0833333 0.4765013 0.0000000), wk = 0.0555556 k( 14) = ( 0.0833333 -0.5718016 0.0000000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.0953003 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.1906005 0.0000000), wk = 0.0555556 k( 18) = ( 0.1666667 0.2859008 0.0000000), wk = 0.0555556 k( 19) = ( 0.1666667 0.3812010 0.0000000), wk = 0.0555556 k( 20) = ( 0.1666667 0.4765013 0.0000000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5718016 0.0000000), wk = 0.0277778 k( 22) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0277778 k( 23) = ( 0.2500000 0.0953003 0.0000000), wk = 0.0555556 k( 24) = ( 0.2500000 0.1906005 0.0000000), wk = 0.0555556 k( 25) = ( 0.2500000 0.2859008 0.0000000), wk = 0.0555556 k( 26) = ( 0.2500000 0.3812010 0.0000000), wk = 0.0555556 k( 27) = ( 0.2500000 0.4765013 0.0000000), wk = 0.0555556 k( 28) = ( 0.2500000 -0.5718016 0.0000000), wk = 0.0277778 k( 29) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778 k( 30) = ( 0.3333333 0.0953003 0.0000000), wk = 0.0555556 k( 31) = ( 0.3333333 0.1906005 0.0000000), wk = 0.0555556 k( 32) = ( 0.3333333 0.2859008 0.0000000), wk = 0.0555556 k( 33) = ( 0.3333333 0.3812010 0.0000000), wk = 0.0555556 k( 34) = ( 0.3333333 0.4765013 0.0000000), wk = 0.0555556 k( 35) = ( 0.3333333 -0.5718016 0.0000000), wk = 0.0277778 k( 36) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0277778 k( 37) = ( 0.4166667 0.0953003 0.0000000), wk = 0.0555556 k( 38) = ( 0.4166667 0.1906005 0.0000000), wk = 0.0555556 k( 39) = ( 0.4166667 0.2859008 0.0000000), wk = 0.0555556 k( 40) = ( 0.4166667 0.3812010 0.0000000), wk = 0.0555556 k( 41) = ( 0.4166667 0.4765013 0.0000000), wk = 0.0555556 k( 42) = ( 0.4166667 -0.5718016 0.0000000), wk = 0.0277778 k( 43) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 44) = ( -0.5000000 0.0953003 0.0000000), wk = 0.0277778 k( 45) = ( -0.5000000 0.1906005 0.0000000), wk = 0.0277778 k( 46) = ( -0.5000000 0.2859008 0.0000000), wk = 0.0277778 k( 47) = ( -0.5000000 0.3812010 0.0000000), wk = 0.0277778 k( 48) = ( -0.5000000 0.4765013 0.0000000), wk = 0.0277778 k( 49) = ( -0.5000000 -0.5718016 0.0000000), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0277778 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 8) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0277778 k( 9) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0555556 k( 10) = ( 0.0833333 0.1666667 0.0000000), wk = 0.0555556 k( 11) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0555556 k( 12) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0555556 k( 14) = ( 0.0833333 -0.5000000 0.0000000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.0833333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 18) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0555556 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 20) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 22) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0277778 k( 23) = ( 0.2500000 0.0833333 0.0000000), wk = 0.0555556 k( 24) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0555556 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0555556 k( 26) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 27) = ( 0.2500000 0.4166667 0.0000000), wk = 0.0555556 k( 28) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0277778 k( 29) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778 k( 30) = ( 0.3333333 0.0833333 0.0000000), wk = 0.0555556 k( 31) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0555556 k( 32) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 33) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 34) = ( 0.3333333 0.4166667 0.0000000), wk = 0.0555556 k( 35) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 36) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0277778 k( 37) = ( 0.4166667 0.0833333 0.0000000), wk = 0.0555556 k( 38) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0555556 k( 39) = ( 0.4166667 0.2500000 0.0000000), wk = 0.0555556 k( 40) = ( 0.4166667 0.3333333 0.0000000), wk = 0.0555556 k( 41) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0555556 k( 42) = ( 0.4166667 -0.5000000 0.0000000), wk = 0.0277778 k( 43) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 44) = ( -0.5000000 0.0833333 0.0000000), wk = 0.0277778 k( 45) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0277778 k( 46) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 47) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0277778 k( 48) = ( -0.5000000 0.4166667 0.0000000), wk = 0.0277778 k( 49) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 Dense grid: 142121 G-vectors FFT dimensions: ( 45, 36, 192) Dynamical RAM for wfc: 2.44 MB Dynamical RAM for wfc (w. buffer): 122.02 MB Dynamical RAM for str. fact: 4.34 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 4.34 MB Dynamical RAM for qrad: 0.71 MB Dynamical RAM for rho,v,vnew: 13.62 MB Dynamical RAM for rhoin: 4.54 MB Dynamical RAM for rho*nmix: 34.70 MB Dynamical RAM for G-vectors: 9.22 MB Dynamical RAM for h,s,v(r/c): 0.01 MB Dynamical RAM for : 0.00 MB Dynamical RAM for psi: 4.88 MB Dynamical RAM for hpsi: 4.88 MB Dynamical RAM for spsi: 4.88 MB Dynamical RAM for wfcinit/wfcrot: 4.88 MB Dynamical RAM for addusdens: 95.42 MB Dynamical RAM for addusforce: 96.50 MB Dynamical RAM for addusstress: 108.43 MB Estimated static dynamical RAM per process > 177.16 MB Estimated max dynamical RAM per process > 320.28 MB Initial potential from superposition of free atoms starting charge 9.9992, renormalised to 10.0000 negative rho (up, down): 2.112E-04 0.000E+00 Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs total cpu time spent up to now is 4.7 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 0 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 0 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 2.294E-04 0.000E+00 total cpu time spent up to now is 15.2 secs total energy = -353.33583472 Ry estimated scf accuracy < 0.15590201 Ry iteration # 2 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 0 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 0 MiB available memory on the node where the printing process lives ------------------ ethr = 1.56E-03, avg # of iterations = 2.0 negative rho (up, down): 2.249E-04 0.000E+00 total cpu time spent up to now is 24.5 secs total energy = -353.36598878 Ry estimated scf accuracy < 0.10998165 Ry iteration # 3 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 0 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 0 MiB available memory on the node where the printing process lives ------------------ ethr = 1.10E-03, avg # of iterations = 1.0 negative rho (up, down): 2.539E-04 0.000E+00 total cpu time spent up to now is 32.1 secs total energy = -353.38803018 Ry estimated scf accuracy < 0.00589441 Ry iteration # 4 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 0 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 0 MiB available memory on the node where the printing process lives ------------------ ethr = 5.89E-05, avg # of iterations = 4.6 negative rho (up, down): 2.419E-04 0.000E+00 total cpu time spent up to now is 42.8 secs total energy = -353.38894699 Ry estimated scf accuracy < 0.00670668 Ry iteration # 5 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 0 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 0 MiB available memory on the node where the printing process lives ------------------ ethr = 5.89E-05, avg # of iterations = 1.0 negative rho (up, down): 2.428E-04 0.000E+00 total cpu time spent up to now is 50.4 secs total energy = -353.38982755 Ry estimated scf accuracy < 0.00001244 Ry iteration # 6 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 0 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 0 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.24E-07, avg # of iterations = 5.9 negative rho (up, down): 2.432E-04 0.000E+00 total cpu time spent up to now is 62.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17785 PWs) bands (ev): -15.8445 -9.8059 -6.1227 -5.6057 -4.6634 -1.2763 0.5012 1.3352 1.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0953 0.0000 ( 17788 PWs) bands (ev): -15.8042 -9.8940 -6.0597 -5.5516 -4.7039 -1.3337 0.5609 0.9890 1.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1906 0.0000 ( 17748 PWs) bands (ev): -15.6884 -10.1461 -5.8733 -5.3923 -4.7524 -1.5127 0.1398 0.6579 0.8093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2859 0.0000 ( 17740 PWs) bands (ev): -15.5140 -10.5158 -5.5728 -5.1379 -4.6871 -1.8183 -0.7989 -0.3569 1.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3812 0.0000 ( 17786 PWs) bands (ev): -15.3146 -10.9148 -5.1833 -4.8128 -4.4480 -2.2206 -1.7319 -1.3083 1.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4765 0.0000 ( 17774 PWs) bands (ev): -15.1466 -11.2292 -4.7789 -4.4806 -4.0438 -2.6235 -2.5672 -2.0643 2.2775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5718 0.0000 ( 17726 PWs) bands (ev): -15.0788 -11.3503 -4.5737 -4.3136 -3.6776 -3.0785 -2.8191 -2.3887 3.0212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.1365 0.0001 0.0000 0.0000 k = 0.0833 0.0000 0.0000 ( 17789 PWs) bands (ev): -15.8154 -9.9865 -5.9080 -5.5634 -4.6191 -1.3946 0.5527 1.1445 1.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0953 0.0000 ( 17761 PWs) bands (ev): -15.7756 -10.0516 -5.9369 -5.5099 -4.5861 -1.4422 0.4713 0.6756 1.4766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1906 0.0000 ( 17773 PWs) bands (ev): -15.6615 -10.2481 -5.9749 -5.3522 -4.4608 -1.5941 -0.5158 0.8485 1.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2859 0.0000 ( 17777 PWs) bands (ev): -15.4899 -10.5580 -5.9173 -5.1008 -4.2285 -1.8637 -1.5362 0.4301 1.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3812 0.0000 ( 17768 PWs) bands (ev): -15.2943 -10.9124 -5.6976 -4.7808 -3.9687 -2.3777 -2.2313 -0.4469 1.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4765 0.0000 ( 17773 PWs) bands (ev): -15.1303 -11.2009 -5.3335 -4.4566 -4.0163 -2.6693 -2.6075 -1.2518 2.3320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5718 0.0000 ( 17744 PWs) bands (ev): -15.0644 -11.3135 -5.0516 -4.2955 -4.2857 -2.7909 -2.4949 -1.7028 3.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0000 0.0000 ( 17723 PWs) bands (ev): -15.7320 -10.4176 -5.4387 -5.3718 -4.4891 -1.7163 0.5883 0.6873 1.0996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0953 0.0000 ( 17745 PWs) bands (ev): -15.6939 -10.4401 -5.6459 -5.3867 -4.2457 -1.7406 -0.2555 0.8011 1.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1906 0.0000 ( 17760 PWs) bands (ev): -15.5847 -10.5215 -6.0635 -5.2340 -3.8712 -1.8263 -1.3148 1.0137 1.7158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2859 0.0000 ( 17778 PWs) bands (ev): -15.4214 -10.6843 -6.3227 -4.9922 -3.6728 -2.1266 -2.0004 1.2904 1.3955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3812 0.0000 ( 17785 PWs) bands (ev): -15.2373 -10.9117 -6.3219 -4.6885 -4.0552 -2.2684 -2.2092 0.6151 1.8641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4765 0.0000 ( 17763 PWs) bands (ev): -15.0848 -11.1208 -6.0728 -4.7441 -4.3887 -2.5640 -1.7908 -0.1273 2.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5718 0.0000 ( 17778 PWs) bands (ev): -15.0241 -11.2067 -5.7966 -5.1839 -4.2450 -2.7108 -1.4383 -0.5780 3.2373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0000 0.0000 ( 17748 PWs) bands (ev): -15.6075 -10.9219 -5.2384 -4.6809 -4.2840 -2.1633 -0.0827 0.2715 1.0231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0953 0.0000 ( 17726 PWs) bands (ev): -15.5720 -10.9094 -5.2887 -5.1893 -3.7585 -2.1621 -0.9967 1.0213 1.1732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1906 0.0000 ( 17744 PWs) bands (ev): -15.4708 -10.8844 -5.9957 -5.0459 -3.4342 -2.1708 -1.7825 1.2854 1.7861 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9954 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2859 0.0000 ( 17767 PWs) bands (ev): -15.3213 -10.8805 -6.5221 -4.8217 -3.9326 -2.2213 -1.7308 1.6392 1.9331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3812 0.0000 ( 17768 PWs) bands (ev): -15.1552 -10.9271 -6.7602 -4.7764 -4.5474 -2.3419 -1.2374 1.5737 2.1378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4765 0.0000 ( 17803 PWs) bands (ev): -15.0202 -11.0043 -6.6797 -5.5519 -4.2893 -2.5060 -0.6613 0.9932 2.7685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5718 0.0000 ( 17812 PWs) bands (ev): -14.9673 -11.0432 -6.4578 -6.0065 -4.1729 -2.5929 -0.2821 0.5963 3.0123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0000 0.0000 ( 17704 PWs) bands (ev): -15.4669 -11.3767 -4.9806 -4.0297 -3.9357 -2.6467 -0.7215 -0.5261 1.3880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0953 0.0000 ( 17726 PWs) bands (ev): -15.4349 -11.3406 -4.9362 -4.8951 -3.3223 -2.6238 -1.5259 0.4739 1.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9247 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1906 0.0000 ( 17761 PWs) bands (ev): -15.3442 -11.2401 -5.7732 -4.8078 -3.6664 -2.5642 -1.4574 1.4343 1.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2859 0.0000 ( 17778 PWs) bands (ev): -15.2118 -11.1009 -6.4944 -4.6117 -4.5909 -2.4943 -0.8177 2.0226 2.0735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3812 0.0000 ( 17809 PWs) bands (ev): -15.0674 -10.9661 -6.9569 -5.5014 -4.3820 -2.4508 -0.1415 2.2176 2.5193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4765 0.0000 ( 17802 PWs) bands (ev): -14.9526 -10.8788 -7.0860 -6.2562 -4.1809 -2.4514 0.4829 1.9591 3.1498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5718 0.0000 ( 17828 PWs) bands (ev): -14.9083 -10.8516 -6.9638 -6.6805 -4.0970 -2.4630 0.8422 1.6934 2.6454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0000 0.0000 ( 17702 PWs) bands (ev): -15.3505 -11.6953 -4.7147 -3.7877 -3.2023 -3.0664 -1.3019 -1.2100 1.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.5755 0.1108 0.0000 0.0000 0.0000 k = 0.4167 0.0953 0.0000 ( 17706 PWs) bands (ev): -15.3218 -11.6452 -4.6772 -4.4886 -3.2849 -3.0266 -1.5093 -0.2204 1.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.8529 0.0510 0.0000 0.0000 0.0000 k = 0.4167 0.1906 0.0000 ( 17758 PWs) bands (ev): -15.2410 -11.4998 -5.4382 -4.5704 -4.2012 -2.9135 -0.7259 0.8343 2.1581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0000 0.0000 0.0000 k = 0.4167 0.2859 0.0000 ( 17799 PWs) bands (ev): -15.1243 -11.2761 -6.2765 -5.2161 -4.4124 -2.7466 0.1459 1.7179 2.5160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3812 0.0000 ( 17804 PWs) bands (ev): -14.9990 -11.0123 -6.9067 -6.1147 -4.2370 -2.5627 0.9012 2.3091 3.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4765 0.0000 ( 17815 PWs) bands (ev): -14.9009 -10.7810 -7.2482 -6.8034 -4.0944 -2.4153 1.4869 2.4766 2.5374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.5718 0.0000 ( 17822 PWs) bands (ev): -14.8634 -10.6848 -7.2812 -7.1399 -4.0385 -2.3583 1.7503 2.3769 2.5379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 17708 PWs) bands (ev): -15.3042 -11.8110 -4.5802 -3.6782 -3.2551 -2.7407 -1.7789 -1.4040 2.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.7701 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0953 0.0000 ( 17730 PWs) bands (ev): -15.2770 -11.7561 -4.5477 -4.2458 -3.4525 -3.2071 -1.1530 -0.7350 2.5345 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9974 0.5950 0.0000 0.0000 0.0000 k =-0.5000 0.1906 0.0000 ( 17766 PWs) bands (ev): -15.2005 -11.5954 -5.1794 -4.5428 -4.4558 -3.0685 -0.0579 0.2155 2.7460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.1151 0.0000 0.0000 0.0000 k =-0.5000 0.2859 0.0000 ( 17808 PWs) bands (ev): -15.0904 -11.3431 -6.0407 -5.5887 -4.3219 -2.8577 1.0194 1.0332 3.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0000 0.0000 0.0000 k =-0.5000 0.3812 0.0000 ( 17818 PWs) bands (ev): -14.9729 -11.0333 -6.7200 -6.4887 -4.1764 -2.6131 1.6168 1.9669 2.9169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4765 0.0000 ( 17794 PWs) bands (ev): -14.8815 -10.7439 -7.1562 -7.1397 -4.0609 -2.4033 1.9944 2.4779 2.5868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5718 0.0000 ( 17824 PWs) bands (ev): -14.8467 -10.6158 -7.3895 -7.3070 -4.0165 -2.3175 2.1262 2.2804 2.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -3.1840 ev ! total energy = -353.38983563 Ry total all-electron energy = -9058.134004 Ry estimated scf accuracy < 0.00000084 Ry smearing contrib. (-TS) = -0.00047722 Ry internal energy E=F+TS = -353.38935842 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -100.62033445 Ry hartree contribution = 52.28206333 Ry xc contribution = -12.71339049 Ry ewald contribution = 29.82831276 Ry one-center paw contrib. = -322.16600957 Ry -> PAW hartree energy AE = 12.92748979 Ry -> PAW hartree energy PS = -12.88748180 Ry -> PAW xc energy AE = -333.42453741 Ry -> PAW xc energy PS = 11.21851986 Ry -> total E_H with PAW = 52.32207132 Ry -> total E_XC with PAW = -334.91940805 Ry convergence has been achieved in 6 iterations negative rho (up, down): 2.432E-04 0.000E+00 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 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure negative rho (up, down): 2.432E-04 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -11.24 -0.00016748 0.00000000 0.00000000 -24.64 0.00 0.00 0.00000000 -0.00006135 0.00000000 0.00 -9.02 0.00 0.00000000 0.00000000 -0.00000044 0.00 0.00 -0.07 kinetic stress (kbar) 397.86 0.00 0.00 0.00 421.95 0.00 0.00 0.00 436.15 local stress (kbar) -6856.68 -0.00 -0.00 -0.00 -6842.40 -0.00 -0.00 -0.00 7072.70 nonloc. stress (kbar) 177.87 0.00 0.00 0.00 178.22 0.00 0.00 0.00 183.28 hartree stress (kbar) 3303.66 0.00 0.00 0.00 3311.55 0.00 0.00 0.00 -3218.32 exc-cor stress (kbar) 252.32 -0.00 0.00 -0.00 251.85 -0.00 0.00 -0.00 247.39 corecor stress (kbar) -429.99 -0.00 -0.00 -0.00 -430.43 -0.00 -0.00 -0.00 -428.72 ewald stress (kbar) 3130.32 -0.00 -0.00 -0.00 3100.24 -0.00 -0.00 -0.00 -4292.55 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing all to output data dir ./GeSe_1x1_PBE.save/ init_run : 3.88s CPU 4.57s WALL ( 1 calls) electrons : 48.02s CPU 57.52s WALL ( 1 calls) forces : 1.55s CPU 1.67s WALL ( 1 calls) stress : 3.97s CPU 4.85s WALL ( 1 calls) Called by init_run: wfcinit : 2.50s CPU 2.84s WALL ( 1 calls) wfcinit:atom : 0.06s CPU 0.13s WALL ( 49 calls) wfcinit:wfcr : 2.30s CPU 2.50s WALL ( 49 calls) potinit : 0.44s CPU 0.51s WALL ( 1 calls) hinit0 : 0.75s CPU 0.94s WALL ( 1 calls) Called by electrons: c_bands : 39.98s CPU 47.03s WALL ( 6 calls) sum_band : 6.92s CPU 8.51s WALL ( 6 calls) v_of_rho : 0.53s CPU 0.77s WALL ( 7 calls) v_h : 0.06s CPU 0.06s WALL ( 7 calls) v_xc : 0.56s CPU 0.90s WALL ( 9 calls) newd : 0.47s CPU 0.98s WALL ( 7 calls) PAW_pot : 0.20s CPU 0.32s WALL ( 7 calls) mix_rho : 0.08s CPU 0.18s WALL ( 6 calls) Called by c_bands: init_us_2 : 1.61s CPU 1.60s WALL ( 735 calls) init_us_2:cp : 1.61s CPU 1.59s WALL ( 735 calls) cegterg : 38.63s CPU 45.19s WALL ( 294 calls) Called by sum_band: sum_band:wei : 0.00s CPU 0.00s WALL ( 6 calls) sum_band:loo : 6.49s CPU 7.55s WALL ( 6 calls) sum_band:buf : 0.06s CPU 0.07s WALL ( 294 calls) sum_band:ini : 0.64s CPU 0.64s WALL ( 294 calls) sum_band:cal : 0.77s CPU 0.78s WALL ( 294 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 294 calls) addusdens : 0.37s CPU 0.88s WALL ( 6 calls) addusd:skk : 0.00s CPU 0.01s WALL ( 12 calls) addusd:dgemm : 0.14s CPU 0.37s WALL ( 12 calls) addusd:qvan2 : 0.17s CPU 0.24s WALL ( 12 calls) Called by *egterg: cdiaghg : 0.03s CPU 0.11s WALL ( 1249 calls) cegterg:over : 1.78s CPU 2.30s WALL ( 955 calls) cegterg:upda : 1.33s CPU 1.51s WALL ( 955 calls) cegterg:last : 2.31s CPU 2.53s WALL ( 532 calls) h_psi : 32.64s CPU 36.64s WALL ( 1298 calls) s_psi : 1.39s CPU 1.69s WALL ( 1298 calls) g_psi : 0.20s CPU 0.21s WALL ( 955 calls) Called by h_psi: h_psi:calbec : 2.15s CPU 2.11s WALL ( 1298 calls) vloc_psi : 28.67s CPU 32.24s WALL ( 1298 calls) add_vuspsi : 1.61s CPU 1.70s WALL ( 1298 calls) General routines calbec : 3.42s CPU 3.43s WALL ( 1837 calls) fft : 0.33s CPU 0.35s WALL ( 102 calls) ffts : 0.02s CPU 0.02s WALL ( 6 calls) fftw : 30.16s CPU 34.24s WALL ( 16844 calls) PAW routines PAW_pot : 0.20s CPU 0.32s WALL ( 7 calls) PAW_symme : 0.00s CPU 0.00s WALL ( 13 calls) PWSCF : 57.55s CPU 1m 9.00s WALL This run was terminated on: 23:55:29 16Dec2024 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=