Program PWSCF v.7.1 starts on 22Sep2026 at 19:36:47 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 32 processors MPI processes distributed on 1 nodes 55847 MiB available memory on the printing compute node when the environment starts Reading input from pwx.in Warning: card &CELL ignored Warning: card / ignored 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 Sr.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4P renormalized file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Sn.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S 5P 4D renormalized file Se.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 4P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= VDW-DF3-OPT1 ( 1 4 45 0 3 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead R & G space division: proc/nbgrp/npool/nimage = 32 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 113 56 15 56249 19878 2849 Max 114 57 16 56298 19913 2898 Sum 3631 1813 499 1800391 636455 91975 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 7.3987 a.u. unit-cell volume = 3583.4194 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 4 number of electrons = 71.00 number of Kohn-Sham states= 43 kinetic-energy cutoff = 120.0000 Ry charge density cutoff = 960.0000 Ry scf convergence threshold = 1.0E-12 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation= VDW-DF3-OPT1 ( 1 4 45 0 3 0 0) celldm(1)= 7.398677 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 10.216562 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.097880 ) PseudoPot. # 1 for Sr read from file: <赝势库路径>/Sr.pbe-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: 750ea264445b2625d3db8e9d3ce3615c Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9392 Shape of augmentation charge: PSQ Using radial grid of 1221 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 N read from file: <赝势库路径>/N.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: d847c2e69cedab5e67c4110041e7367b Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9392 Shape of augmentation charge: PSQ Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sn read from file: <赝势库路径>/Sn.pbe-dn-kjpaw_psl.1.0.0.UPF MD5 check sum: 8296d6e5d02f29a53917b6228a948e9b Pseudo is Projector augmented-wave + core cor, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9392 Shape of augmentation charge: PSQ Using radial grid of 1243 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. # 4 for Se read from file: <赝势库路径>/Se.pbe-dn-kjpaw_psl.1.0.0.UPF MD5 check sum: 76824201e6e1fd624b5a02b8d7bc85cc Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9392 Shape of augmentation charge: PSQ Using radial grid of 1211 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 Sr 10.00 87.62000 Sr( 1.00) N 5.00 14.00700 N ( 1.00) Sn 14.00 118.71000 Sn( 1.00) Se 16.00 78.97100 Se( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( -0.0000000 0.5773503 4.9638410 ) 2 Sr tau( 2) = ( 0.5000000 0.2886751 4.2801290 ) 3 Sn tau( 3) = ( -0.0000000 0.5773503 5.9753299 ) 4 Se tau( 4) = ( 0.0000000 0.0000000 6.3648997 ) 5 Se tau( 5) = ( 0.5000000 0.2886751 5.5126293 ) 6 N tau( 6) = ( 0.0000000 0.0000000 4.5729816 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.3333333 0.6666667 0.4858622 ) 2 Sr tau( 2) = ( 0.6666667 0.3333333 0.4189402 ) 3 Sn tau( 3) = ( 0.3333333 0.6666667 0.5848670 ) 4 Se tau( 4) = ( 0.0000000 0.0000000 0.6229982 ) 5 Se tau( 5) = ( 0.6666667 0.3333333 0.5395777 ) 6 N tau( 6) = ( 0.0000000 0.0000000 0.4476047 ) number of k points= 30 Gaussian smearing, width (Ry)= 0.0037 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0721688 0.0000000), wk = 0.0468750 k( 3) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2165064 0.0000000), wk = 0.0468750 k( 5) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0468750 k( 6) = ( 0.0000000 0.3608439 0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 0.5051815 0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0234375 k( 10) = ( 0.0625000 0.1082532 0.0000000), wk = 0.0468750 k( 11) = ( 0.0625000 0.1804220 0.0000000), wk = 0.0937500 k( 12) = ( 0.0625000 0.2525907 0.0000000), wk = 0.0937500 k( 13) = ( 0.0625000 0.3247595 0.0000000), wk = 0.0937500 k( 14) = ( 0.0625000 0.3969283 0.0000000), wk = 0.0937500 k( 15) = ( 0.0625000 0.4690971 0.0000000), wk = 0.0937500 k( 16) = ( 0.0625000 0.5412659 0.0000000), wk = 0.0937500 k( 17) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0468750 k( 18) = ( 0.1250000 0.2886751 0.0000000), wk = 0.0937500 k( 19) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0937500 k( 20) = ( 0.1250000 0.4330127 0.0000000), wk = 0.0937500 k( 21) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0937500 k( 22) = ( 0.1250000 0.5773503 0.0000000), wk = 0.0468750 k( 23) = ( 0.1875000 0.3247595 0.0000000), wk = 0.0468750 k( 24) = ( 0.1875000 0.3969283 0.0000000), wk = 0.0937500 k( 25) = ( 0.1875000 0.4690971 0.0000000), wk = 0.0937500 k( 26) = ( 0.1875000 0.5412659 0.0000000), wk = 0.0937500 k( 27) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0468750 k( 28) = ( 0.2500000 0.5051815 0.0000000), wk = 0.0937500 k( 29) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0468750 k( 30) = ( 0.3125000 0.5412659 0.0000000), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0468750 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0468750 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0468750 k( 6) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0234375 k( 10) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0468750 k( 11) = ( 0.0625000 0.1250000 0.0000000), wk = 0.0937500 k( 12) = ( 0.0625000 0.1875000 0.0000000), wk = 0.0937500 k( 13) = ( 0.0625000 0.2500000 0.0000000), wk = 0.0937500 k( 14) = ( 0.0625000 0.3125000 0.0000000), wk = 0.0937500 k( 15) = ( 0.0625000 0.3750000 0.0000000), wk = 0.0937500 k( 16) = ( 0.0625000 0.4375000 0.0000000), wk = 0.0937500 k( 17) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1875000 0.0000000), wk = 0.0937500 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0937500 k( 20) = ( 0.1250000 0.3125000 0.0000000), wk = 0.0937500 k( 21) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0937500 k( 22) = ( 0.1250000 0.4375000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0468750 k( 24) = ( 0.1875000 0.2500000 0.0000000), wk = 0.0937500 k( 25) = ( 0.1875000 0.3125000 0.0000000), wk = 0.0937500 k( 26) = ( 0.1875000 0.3750000 0.0000000), wk = 0.0937500 k( 27) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0468750 k( 28) = ( 0.2500000 0.3125000 0.0000000), wk = 0.0937500 k( 29) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0468750 k( 30) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0468750 Dense grid: 1800391 G-vectors FFT dimensions: ( 75, 75, 750) Smooth grid: 636455 G-vectors FFT dimensions: ( 54, 54, 540) Dynamical RAM for wfc: 1.63 MB Dynamical RAM for wfc (w. buffer): 50.54 MB Dynamical RAM for str. fact: 3.43 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 3.72 MB Dynamical RAM for qrad: 9.94 MB Dynamical RAM for rho,v,vnew: 5.66 MB Dynamical RAM for rhoin: 1.89 MB Dynamical RAM for rho*nmix: 13.73 MB Dynamical RAM for G-vectors: 3.37 MB Dynamical RAM for h,s,v(r/c): 0.34 MB Dynamical RAM for : 0.06 MB Dynamical RAM for psi: 3.26 MB Dynamical RAM for hpsi: 3.26 MB Dynamical RAM for spsi: 3.26 MB Dynamical RAM for wfcinit/wfcrot: 3.62 MB Dynamical RAM for addusdens: 161.37 MB Dynamical RAM for addusforce: 163.52 MB Dynamical RAM for addusstress: 172.53 MB Estimated static dynamical RAM per process > 88.00 MB Estimated max dynamical RAM per process > 274.26 MB Estimated total dynamical RAM > 8.57 GB Initial potential from superposition of free atoms starting charge 70.9833, renormalised to 71.0000 negative rho (up, down): 8.156E-04 0.000E+00 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % You are using vdW-DF, which was implemented by the Thonhauser group. % % Please cite the following two papers that made this development % % possible and the two reviews that describe the various versions: % % % % T. Thonhauser et al., PRL 115, 136402 (2015). % % T. Thonhauser et al., PRB 76, 125112 (2007). % % K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). % % D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). % % % % If you are calculating stress with vdW-DF, please also cite: % % % % R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % vdW-DF NEWS: % % % % * vdW-DF3 is now available. DOI: 10.1021/acs.jctc.0c00471 % % use with input_dft = 'vdW-DF3-opt1' or 'vdW-DF3-opt2' % % % % * Unscreened and range-separated vdW-DF hybrid functionals % % DOI: 10.1063/1.4986522 and 10.1088/1361-648X/ac2ad2 % % use with input_dft = 'vdW-DF-cx0' (etc) and 'vdW-DF-ahcx' % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Carrying out vdW-DF run using the following parameters: Nqs = 20 Npoints = 1024 r_max = 100.000 q_mesh = 0.00001000 0.04494208 0.09755937 0.15916263 0.23128650 0.31572767 0.41458969 0.53033537 0.66584808 0.82450364 1.01025438 1.22772762 1.48234092 1.78043706 2.12944203 2.53805004 3.01644009 3.57652955 4.23227104 5.00000000 ----------------------------------------------- Non-local corr. energy = 1.44654544 Ry ----------------------------------------------- Starting wfcs are 47 randomized atomic wfcs Checking if some PAW data can be deallocated... PAW data deallocated on 20 nodes for type: 1 PAW data deallocated on 27 nodes for type: 2 PAW data deallocated on 27 nodes for type: 3 PAW data deallocated on 22 nodes for type: 4 total cpu time spent up to now is 10.8 secs Self-consistent Calculation iteration # 1 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 322 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 51482 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 7.5 negative rho (up, down): 3.553E-04 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46226946 Ry ----------------------------------------------- total cpu time spent up to now is 22.3 secs total energy = -1783.35897421 Ry estimated scf accuracy < 2.47432031 Ry iteration # 2 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 443 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49986 MiB available memory on the node where the printing process lives ------------------ ethr = 3.48E-03, avg # of iterations = 7.5 negative rho (up, down): 1.409E-04 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46041686 Ry ----------------------------------------------- total cpu time spent up to now is 34.3 secs total energy = -1779.43729830 Ry estimated scf accuracy < 98.04314845 Ry iteration # 3 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 449 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49951 MiB available memory on the node where the printing process lives ------------------ ethr = 3.48E-03, avg # of iterations = 8.7 negative rho (up, down): 2.926E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.45596588 Ry ----------------------------------------------- total cpu time spent up to now is 47.3 secs total energy = -1782.11631022 Ry estimated scf accuracy < 86.57894294 Ry iteration # 4 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 449 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49929 MiB available memory on the node where the printing process lives ------------------ ethr = 3.48E-03, avg # of iterations = 5.6 negative rho (up, down): 1.208E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.45622672 Ry ----------------------------------------------- total cpu time spent up to now is 57.7 secs total energy = -1784.39680421 Ry estimated scf accuracy < 0.88217938 Ry iteration # 5 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 451 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49908 MiB available memory on the node where the printing process lives ------------------ ethr = 1.24E-03, avg # of iterations = 2.6 negative rho (up, down): 6.029E-06 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.45817748 Ry ----------------------------------------------- total cpu time spent up to now is 66.8 secs total energy = -1784.42409603 Ry estimated scf accuracy < 0.32543623 Ry iteration # 6 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 452 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49889 MiB available memory on the node where the printing process lives ------------------ ethr = 4.58E-04, avg # of iterations = 2.4 negative rho (up, down): 1.111E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46401793 Ry ----------------------------------------------- total cpu time spent up to now is 75.6 secs total energy = -1784.36673361 Ry estimated scf accuracy < 0.25159009 Ry iteration # 7 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 455 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49867 MiB available memory on the node where the printing process lives ------------------ ethr = 3.54E-04, avg # of iterations = 6.1 negative rho (up, down): 1.266E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46424908 Ry ----------------------------------------------- total cpu time spent up to now is 85.6 secs total energy = -1784.37870017 Ry estimated scf accuracy < 0.02064140 Ry iteration # 8 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 456 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49846 MiB available memory on the node where the printing process lives ------------------ ethr = 2.91E-05, avg # of iterations = 9.2 negative rho (up, down): 1.781E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46535740 Ry ----------------------------------------------- total cpu time spent up to now is 97.3 secs total energy = -1784.37913541 Ry estimated scf accuracy < 0.00871737 Ry iteration # 9 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 458 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49825 MiB available memory on the node where the printing process lives ------------------ ethr = 1.23E-05, avg # of iterations = 5.8 negative rho (up, down): 2.479E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46651601 Ry ----------------------------------------------- total cpu time spent up to now is 107.0 secs total energy = -1784.37910056 Ry estimated scf accuracy < 0.00508586 Ry iteration # 10 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 459 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49805 MiB available memory on the node where the printing process lives ------------------ ethr = 7.16E-06, avg # of iterations = 5.5 negative rho (up, down): 3.634E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46671772 Ry ----------------------------------------------- total cpu time spent up to now is 116.7 secs total energy = -1784.37925366 Ry estimated scf accuracy < 0.00107326 Ry iteration # 11 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 459 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49803 MiB available memory on the node where the printing process lives ------------------ ethr = 1.51E-06, avg # of iterations = 7.3 negative rho (up, down): 3.250E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46669261 Ry ----------------------------------------------- total cpu time spent up to now is 127.1 secs total energy = -1784.37929433 Ry estimated scf accuracy < 0.00008014 Ry iteration # 12 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 460 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49803 MiB available memory on the node where the printing process lives ------------------ ethr = 1.13E-07, avg # of iterations = 2.6 negative rho (up, down): 3.527E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46674346 Ry ----------------------------------------------- total cpu time spent up to now is 136.1 secs total energy = -1784.37929728 Ry estimated scf accuracy < 0.00004426 Ry iteration # 13 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 460 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49804 MiB available memory on the node where the printing process lives ------------------ ethr = 6.23E-08, avg # of iterations = 1.9 negative rho (up, down): 3.341E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46675099 Ry ----------------------------------------------- total cpu time spent up to now is 144.8 secs total energy = -1784.37929980 Ry estimated scf accuracy < 0.00001753 Ry iteration # 14 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 460 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49804 MiB available memory on the node where the printing process lives ------------------ ethr = 2.47E-08, avg # of iterations = 2.0 negative rho (up, down): 3.575E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46675676 Ry ----------------------------------------------- total cpu time spent up to now is 153.5 secs total energy = -1784.37930106 Ry estimated scf accuracy < 0.00000359 Ry iteration # 15 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 460 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49801 MiB available memory on the node where the printing process lives ------------------ ethr = 5.06E-09, avg # of iterations = 2.1 negative rho (up, down): 3.709E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46676070 Ry ----------------------------------------------- total cpu time spent up to now is 162.1 secs total energy = -1784.37930120 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 461 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49800 MiB available memory on the node where the printing process lives ------------------ ethr = 4.85E-11, avg # of iterations = 5.4 negative rho (up, down): 3.688E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46676037 Ry ----------------------------------------------- total cpu time spent up to now is 172.6 secs total energy = -1784.37930126 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 461 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49801 MiB available memory on the node where the printing process lives ------------------ ethr = 4.85E-11, avg # of iterations = 2.2 negative rho (up, down): 3.706E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46676110 Ry ----------------------------------------------- total cpu time spent up to now is 181.5 secs total energy = -1784.37930125 Ry estimated scf accuracy < 3.4E-09 Ry iteration # 18 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 461 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49798 MiB available memory on the node where the printing process lives ------------------ ethr = 4.73E-12, avg # of iterations = 4.1 negative rho (up, down): 3.717E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46676087 Ry ----------------------------------------------- total cpu time spent up to now is 191.2 secs total energy = -1784.37930124 Ry estimated scf accuracy < 1.7E-09 Ry iteration # 19 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 461 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49797 MiB available memory on the node where the printing process lives ------------------ ethr = 2.46E-12, avg # of iterations = 3.8 negative rho (up, down): 3.714E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46676090 Ry ----------------------------------------------- total cpu time spent up to now is 200.6 secs total energy = -1784.37930124 Ry estimated scf accuracy < 4.9E-10 Ry iteration # 20 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 461 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49797 MiB available memory on the node where the printing process lives ------------------ ethr = 6.90E-13, avg # of iterations = 2.1 negative rho (up, down): 3.713E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46676092 Ry ----------------------------------------------- total cpu time spent up to now is 209.4 secs total energy = -1784.37930124 Ry estimated scf accuracy < 7.4E-11 Ry iteration # 21 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 461 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49796 MiB available memory on the node where the printing process lives ------------------ ethr = 1.05E-13, avg # of iterations = 4.3 negative rho (up, down): 3.711E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46676086 Ry ----------------------------------------------- total cpu time spent up to now is 219.0 secs total energy = -1784.37930124 Ry estimated scf accuracy < 6.6E-12 Ry iteration # 22 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 462 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49796 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-13, avg # of iterations = 1.6 negative rho (up, down): 3.710E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46676084 Ry ----------------------------------------------- total cpu time spent up to now is 227.5 secs total energy = -1784.37930124 Ry estimated scf accuracy < 2.5E-12 Ry iteration # 23 ecut= 120.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 462 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 49794 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-13, avg # of iterations = 1.2 negative rho (up, down): 3.710E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46676082 Ry ----------------------------------------------- total cpu time spent up to now is 235.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 79445 PWs) bands (ev): -47.9476 -47.9476 -47.9411 -47.9411 -47.9377 -47.7341 -47.7330 -47.7330 -47.7192 -47.7192 -35.2021 -35.0067 -22.1938 -22.1938 -22.1772 -22.1609 -22.1609 -17.7684 -17.0705 -17.0700 -17.0700 -16.9116 -16.9116 -14.4859 -13.4810 -11.8106 -7.2562 -3.3776 -2.4325 -2.0204 -2.0204 -1.7837 -1.7837 -1.5029 -1.5029 -0.9153 -0.3033 1.3731 1.8636 2.7284 2.8088 2.8088 3.0888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0722 0.0000 ( 79391 PWs) bands (ev): -47.9476 -47.9476 -47.9411 -47.9411 -47.9377 -47.7341 -47.7330 -47.7330 -47.7192 -47.7192 -35.2004 -35.0058 -22.1950 -22.1927 -22.1764 -22.1616 -22.1607 -17.7626 -17.1202 -17.0761 -17.0426 -16.9273 -16.9132 -14.4539 -13.4590 -11.7989 -7.2588 -3.3565 -2.4703 -2.2706 -2.1024 -1.9090 -1.7878 -1.6880 -1.4922 -0.7678 -0.1357 1.6197 1.9029 2.6346 2.7553 2.8804 3.0318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0000 ( 79409 PWs) bands (ev): -47.9476 -47.9476 -47.9411 -47.9411 -47.9376 -47.7341 -47.7330 -47.7330 -47.7192 -47.7192 -35.1955 -35.0030 -22.1986 -22.1898 -22.1740 -22.1634 -22.1602 -17.7470 -17.1935 -17.0932 -17.0410 -16.9606 -16.9181 -14.3597 -13.3967 -11.7675 -7.2747 -3.3705 -2.8684 -2.5322 -2.3150 -2.2390 -1.7837 -1.7800 -1.4918 -0.5522 0.1061 1.8761 2.1128 2.4544 2.7001 3.0673 3.1600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2165 0.0000 ( 79474 PWs) bands (ev): -47.9476 -47.9475 -47.9412 -47.9411 -47.9376 -47.7341 -47.7331 -47.7330 -47.7192 -47.7191 -35.1881 -34.9989 -22.2044 -22.1859 -22.1714 -22.1647 -22.1589 -17.7267 -17.2867 -17.1179 -17.0775 -16.9794 -16.9260 -14.2095 -13.3047 -11.7251 -7.3273 -3.7898 -3.1746 -2.7661 -2.5827 -2.3689 -1.7817 -1.7780 -1.5043 -0.3108 0.0810 1.8327 2.1702 2.3938 3.0514 3.2925 3.4909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0000 ( 79518 PWs) bands (ev): -47.9476 -47.9474 -47.9412 -47.9411 -47.9376 -47.7340 -47.7331 -47.7330 -47.7192 -47.7190 -35.1794 -34.9941 -22.2116 -22.1826 -22.1720 -22.1623 -22.1561 -17.7112 -17.3872 -17.1459 -17.1299 -16.9861 -16.9362 -14.0140 -13.1995 -11.6816 -7.4476 -4.3657 -3.5183 -2.8507 -2.8014 -2.2996 -1.8268 -1.7616 -1.4957 -0.2197 -0.0136 1.6264 2.1253 2.6041 3.1831 3.4602 3.5507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3608 0.0000 ( 79532 PWs) bands (ev): -47.9476 -47.9474 -47.9412 -47.9411 -47.9375 -47.7340 -47.7331 -47.7330 -47.7192 -47.7190 -35.1706 -34.9894 -22.2191 -22.1806 -22.1743 -22.1578 -22.1519 -17.7126 -17.4742 -17.1730 -17.1717 -16.9926 -16.9471 -13.7908 -13.1018 -11.6437 -7.6473 -4.8454 -3.8065 -3.0850 -2.7646 -2.2261 -1.9035 -1.6983 -1.4664 -0.5642 0.2906 1.3947 2.1137 2.6290 3.3577 3.5131 3.5461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0000 ( 79514 PWs) bands (ev): -47.9476 -47.9473 -47.9412 -47.9411 -47.9375 -47.7340 -47.7331 -47.7331 -47.7192 -47.7189 -35.1631 -34.9854 -22.2255 -22.1797 -22.1765 -22.1537 -22.1475 -17.7363 -17.5309 -17.1954 -17.1943 -17.0006 -16.9567 -13.5664 -13.0343 -11.6148 -7.8856 -5.2016 -3.9412 -3.2649 -2.7569 -2.2141 -1.9789 -1.5767 -1.4366 -0.8666 0.6240 1.2168 2.0826 2.4842 3.3306 3.5827 3.7826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5052 0.0000 ( 79590 PWs) bands (ev): -47.9476 -47.9473 -47.9412 -47.9411 -47.9375 -47.7339 -47.7332 -47.7331 -47.7192 -47.7189 -35.1580 -34.9827 -22.2299 -22.1795 -22.1779 -22.1509 -22.1443 -17.7659 -17.5590 -17.2101 -17.2012 -17.0078 -16.9633 -13.3813 -13.0118 -11.5965 -8.0801 -5.4260 -3.9594 -3.3773 -2.7988 -2.2114 -2.0313 -1.4671 -1.4169 -1.0679 0.9439 1.1041 2.0633 2.2728 3.2411 3.5944 3.8235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 79614 PWs) bands (ev): -47.9476 -47.9472 -47.9412 -47.9411 -47.9375 -47.7339 -47.7332 -47.7331 -47.7192 -47.7188 -35.1563 -34.9817 -22.2314 -22.1794 -22.1784 -22.1499 -22.1431 -17.7785 -17.5674 -17.2153 -17.2018 -17.0108 -16.9657 -13.3010 -13.0164 -11.5901 -8.1549 -5.5034 -3.9489 -3.4156 -2.8304 -2.2053 -2.0499 -1.4235 -1.4101 -1.1408 1.0642 1.1061 2.0725 2.1295 3.2089 3.5964 3.8019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0625 0.1083 0.0000 ( 79387 PWs) bands (ev): -47.9476 -47.9476 -47.9411 -47.9411 -47.9376 -47.7341 -47.7330 -47.7330 -47.7192 -47.7192 -35.1971 -35.0039 -22.1972 -22.1909 -22.1747 -22.1629 -22.1604 -17.7519 -17.1694 -17.0933 -17.0345 -16.9506 -16.9179 -14.3908 -13.4168 -11.7774 -7.2680 -3.3432 -2.6465 -2.5739 -2.3866 -1.9300 -1.8321 -1.7700 -1.5378 -0.6095 0.0633 1.9449 1.9917 2.5288 2.5736 3.0349 3.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0625 0.1804 0.0000 ( 79426 PWs) bands (ev): -47.9476 -47.9475 -47.9411 -47.9411 -47.9376 -47.7341 -47.7331 -47.7330 -47.7192 -47.7191 -35.1910 -35.0005 -22.2016 -22.1880 -22.1718 -22.1648 -22.1594 -17.7338 -17.2456 -17.1282 -17.0453 -16.9736 -16.9271 -14.2685 -13.3396 -11.7405 -7.3018 -3.5302 -3.1111 -2.8585 -2.4497 -2.1828 -1.8833 -1.7535 -1.5530 -0.3951 0.1657 2.0016 2.2055 2.3896 2.7210 3.1544 3.3317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0625 0.2526 0.0000 ( 79487 PWs) bands (ev): -47.9476 -47.9475 -47.9412 -47.9411 -47.9376 -47.7340 -47.7331 -47.7330 -47.7192 -47.7191 -35.1829 -34.9961 -22.2078 -22.1848 -22.1705 -22.1648 -22.1570 -17.7154 -17.3388 -17.1696 -17.0806 -16.9823 -16.9383 -14.0953 -13.2407 -11.6978 -7.3877 -4.0704 -3.4787 -2.9193 -2.5785 -2.3371 -1.9261 -1.7449 -1.5358 -0.1441 0.0290 1.7890 2.2283 2.5674 3.0393 3.1391 3.5915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0625 0.3248 0.0000 ( 79523 PWs) bands (ev): -47.9476 -47.9474 -47.9412 -47.9411 -47.9375 -47.7340 -47.7331 -47.7330 -47.7192 -47.7190 -35.1741 -34.9913 -22.2149 -22.1824 -22.1724 -22.1611 -22.1532 -17.7071 -17.4317 -17.2051 -17.1218 -16.9878 -16.9499 -13.8850 -13.1386 -11.6574 -7.5492 -4.6009 -3.7697 -3.0576 -2.7256 -2.2613 -1.9773 -1.7338 -1.5025 -0.2811 0.1689 1.5320 2.2741 2.6442 3.1183 3.3644 3.5899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0625 0.3969 0.0000 ( 79525 PWs) bands (ev): -47.9476 -47.9473 -47.9412 -47.9411 -47.9375 -47.7340 -47.7331 -47.7331 -47.7192 -47.7189 -35.1660 -34.9869 -22.2217 -22.1812 -22.1746 -22.1567 -22.1491 -17.7189 -17.5034 -17.2269 -17.1579 -16.9944 -16.9608 -13.6593 -13.0552 -11.6243 -7.7730 -5.0179 -3.9373 -3.2906 -2.7350 -2.2359 -2.0233 -1.6570 -1.4694 -0.5884 0.4920 1.3342 2.2563 2.5436 3.2718 3.4564 3.7227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0625 0.4691 0.0000 ( 79581 PWs) bands (ev): -47.9476 -47.9473 -47.9412 -47.9411 -47.9375 -47.7339 -47.7331 -47.7331 -47.7192 -47.7189 -35.1597 -34.9835 -22.2269 -22.1807 -22.1764 -22.1527 -22.1458 -17.7462 -17.5446 -17.2353 -17.1834 -17.0008 -16.9699 -13.4504 -13.0107 -11.6007 -7.9953 -5.3062 -3.9877 -3.4653 -2.7587 -2.2315 -2.0899 -1.5360 -1.4455 -0.8316 0.8242 1.2006 2.2202 2.3881 3.2363 3.4895 3.8861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0625 0.5413 0.0000 ( 79572 PWs) bands (ev): -47.9476 -47.9473 -47.9412 -47.9411 -47.9375 -47.7339 -47.7332 -47.7331 -47.7192 -47.7189 -35.1563 -34.9817 -22.2298 -22.1806 -22.1774 -22.1504 -22.1441 -17.7678 -17.5620 -17.2373 -17.1958 -17.0048 -16.9752 -13.3087 -13.0081 -11.5884 -8.1337 -5.4555 -3.9821 -3.5529 -2.7967 -2.2169 -2.1399 -1.4614 -1.4279 -0.9657 1.0791 1.1398 2.1582 2.2622 3.1969 3.4643 3.8859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0000 ( 79443 PWs) bands (ev): -47.9476 -47.9475 -47.9412 -47.9411 -47.9376 -47.7340 -47.7331 -47.7330 -47.7192 -47.7191 -35.1841 -34.9967 -22.2058 -22.1864 -22.1690 -22.1666 -22.1571 -17.7171 -17.3126 -17.1893 -17.0568 -16.9796 -16.9445 -14.1230 -13.2553 -11.7035 -7.3682 -3.8231 -3.6353 -2.9466 -2.4119 -2.2685 -2.1287 -1.7362 -1.5645 -0.1714 0.1529 1.9281 2.3238 2.6817 2.7548 2.9348 3.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2887 0.0000 ( 79498 PWs) bands (ev): -47.9476 -47.9474 -47.9412 -47.9411 -47.9375 -47.7340 -47.7331 -47.7330 -47.7192 -47.7190 -35.1760 -34.9923 -22.2112 -22.1850 -22.1694 -22.1652 -22.1535 -17.7045 -17.3903 -17.2419 -17.0846 -16.9852 -16.9608 -13.9341 -13.1588 -11.6643 -7.4957 -4.3017 -3.9564 -3.0158 -2.6003 -2.3044 -2.2070 -1.7368 -1.5305 0.0016 0.1245 1.6948 2.5229 2.6485 2.8555 3.1652 3.5767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0000 ( 79518 PWs) bands (ev): -47.9476 -47.9474 -47.9412 -47.9411 -47.9375 -47.7340 -47.7331 -47.7331 -47.7192 -47.7190 -35.1679 -34.9879 -22.2169 -22.1841 -22.1715 -22.1613 -22.1496 -17.7044 -17.4648 -17.2730 -17.1213 -16.9954 -16.9707 -13.7189 -13.0695 -11.6292 -7.6871 -4.7697 -4.0948 -3.2733 -2.7393 -2.3292 -2.1288 -1.7309 -1.4936 -0.2072 0.4262 1.5047 2.4548 2.6400 3.0197 3.4105 3.6706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4330 0.0000 ( 79524 PWs) bands (ev): -47.9476 -47.9473 -47.9412 -47.9411 -47.9375 -47.7339 -47.7331 -47.7331 -47.7192 -47.7189 -35.1610 -34.9842 -22.2220 -22.1839 -22.1733 -22.1568 -22.1469 -17.7196 -17.5185 -17.2862 -17.1560 -17.0040 -16.9791 -13.5034 -13.0083 -11.6018 -7.9051 -5.1131 -4.1432 -3.5610 -2.7696 -2.3500 -2.1240 -1.6536 -1.4653 -0.4397 0.7538 1.3767 2.3444 2.6563 3.0447 3.4873 3.8711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0000 ( 79600 PWs) bands (ev): -47.9476 -47.9473 -47.9412 -47.9411 -47.9375 -47.7339 -47.7332 -47.7331 -47.7192 -47.7189 -35.1563 -34.9817 -22.2255 -22.1839 -22.1745 -22.1526 -22.1459 -17.7399 -17.5466 -17.2900 -17.1797 -17.0071 -16.9878 -13.3256 -12.9896 -11.5842 -8.0804 -5.3204 -4.1476 -3.7485 -2.7591 -2.3873 -2.1628 -1.5585 -1.4461 -0.6119 1.0436 1.3125 2.2330 2.6523 3.0527 3.3823 4.0075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5774 0.0000 ( 79633 PWs) bands (ev): -47.9476 -47.9473 -47.9412 -47.9411 -47.9375 -47.7339 -47.7332 -47.7331 -47.7192 -47.7189 -35.1547 -34.9808 -22.2267 -22.1840 -22.1749 -22.1506 -22.1460 -17.7489 -17.5549 -17.2907 -17.1878 -17.0067 -16.9924 -13.2479 -12.9957 -11.5781 -8.1476 -5.3897 -4.1461 -3.8097 -2.7410 -2.4250 -2.1717 -1.5225 -1.4367 -0.6750 1.1606 1.3131 2.1635 2.6468 3.0707 3.3109 4.0420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1875 0.3248 0.0000 ( 79513 PWs) bands (ev): -47.9476 -47.9474 -47.9412 -47.9411 -47.9375 -47.7340 -47.7331 -47.7331 -47.7192 -47.7190 -35.1686 -34.9883 -22.2146 -22.1859 -22.1687 -22.1647 -22.1497 -17.6991 -17.4405 -17.3007 -17.1018 -17.0050 -16.9715 -13.7394 -13.0745 -11.6306 -7.6548 -4.5556 -4.3087 -3.1800 -2.8050 -2.3739 -2.1812 -1.7538 -1.4993 -0.0306 0.4079 1.6201 2.3262 2.8316 2.9935 3.3707 3.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1875 0.3969 0.0000 ( 79522 PWs) bands (ev): -47.9475 -47.9473 -47.9412 -47.9411 -47.9375 -47.7340 -47.7331 -47.7331 -47.7192 -47.7189 -35.1617 -34.9845 -22.2177 -22.1870 -22.1693 -22.1616 -22.1473 -17.7010 -17.4880 -17.3350 -17.1281 -17.0287 -16.9750 -13.5320 -13.0066 -11.6014 -7.8459 -4.8845 -4.4210 -3.4854 -2.9267 -2.3917 -2.1049 -1.7541 -1.4718 -0.1536 0.7251 1.5677 2.2101 2.7918 3.0848 3.6049 3.7805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1875 0.4691 0.0000 ( 79610 PWs) bands (ev): -47.9475 -47.9473 -47.9412 -47.9411 -47.9375 -47.7339 -47.7331 -47.7331 -47.7191 -47.7189 -35.1563 -34.9817 -22.2202 -22.1881 -22.1702 -22.1571 -22.1468 -17.7081 -17.5234 -17.3512 -17.1553 -17.0415 -16.9797 -13.3410 -12.9727 -11.5801 -8.0239 -5.1241 -4.4541 -3.7899 -2.8937 -2.4392 -2.1053 -1.6856 -1.4579 -0.3046 1.0196 1.5396 2.1961 2.7350 3.0667 3.6370 3.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1875 0.5413 0.0000 ( 79658 PWs) bands (ev): -47.9475 -47.9473 -47.9412 -47.9411 -47.9374 -47.7339 -47.7331 -47.7331 -47.7191 -47.7189 -35.1534 -34.9802 -22.2215 -22.1888 -22.1708 -22.1527 -22.1484 -17.7145 -17.5407 -17.3579 -17.1722 -17.0454 -16.9838 -13.2098 -12.9762 -11.5687 -8.1326 -5.2423 -4.4588 -3.9706 -2.7793 -2.5540 -2.1180 -1.6161 -1.4563 -0.4040 1.2044 1.5451 2.1867 2.7820 2.9533 3.5871 4.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0000 ( 79605 PWs) bands (ev): -47.9475 -47.9473 -47.9412 -47.9412 -47.9375 -47.7339 -47.7331 -47.7331 -47.7191 -47.7189 -35.1563 -34.9817 -22.2175 -22.1904 -22.1668 -22.1608 -22.1471 -17.6936 -17.5070 -17.3841 -17.1383 -17.0632 -16.9763 -13.3469 -12.9661 -11.5783 -7.9994 -4.9710 -4.6568 -3.7815 -2.9999 -2.4232 -2.0452 -1.7695 -1.4617 -0.1844 1.0122 1.6902 2.0992 2.6460 3.2061 3.7366 3.9615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5052 0.0000 ( 79655 PWs) bands (ev): -47.9475 -47.9473 -47.9412 -47.9412 -47.9374 -47.7339 -47.7331 -47.7331 -47.7191 -47.7189 -35.1528 -34.9798 -22.2168 -22.1933 -22.1657 -22.1574 -22.1491 -17.6828 -17.5250 -17.4139 -17.1518 -17.0816 -16.9786 -13.1936 -12.9606 -11.5632 -8.1136 -5.0625 -4.7184 -4.0882 -2.9101 -2.5080 -2.0178 -1.7357 -1.4695 -0.2528 1.2193 1.7684 2.1414 2.6045 3.1113 3.7774 4.0696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0000 ( 79689 PWs) bands (ev): -47.9475 -47.9473 -47.9412 -47.9412 -47.9374 -47.7339 -47.7331 -47.7331 -47.7191 -47.7189 -35.1515 -34.9791 -22.2164 -22.1944 -22.1656 -22.1532 -22.1526 -17.6769 -17.5340 -17.4232 -17.1591 -17.0857 -16.9799 -13.1223 -12.9742 -11.5579 -8.1563 -5.1065 -4.6955 -4.2329 -2.8200 -2.5871 -2.0161 -1.7051 -1.4788 -0.2859 1.2950 1.7772 2.1973 2.6492 3.0003 3.8221 4.0279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3125 0.5413 0.0000 ( 79671 PWs) bands (ev): -47.9474 -47.9474 -47.9412 -47.9412 -47.9374 -47.7339 -47.7331 -47.7331 -47.7190 -47.7190 -35.1509 -34.9788 -22.2134 -22.1975 -22.1611 -22.1574 -22.1527 -17.6540 -17.5333 -17.4532 -17.1480 -17.1076 -16.9785 -13.0868 -12.9777 -11.5540 -8.1622 -5.0401 -4.7336 -4.4028 -2.8359 -2.5829 -1.9249 -1.7875 -1.4899 -0.2512 1.3233 1.8674 2.2160 2.6132 3.0444 3.7438 3.8984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.3607 ev ! total energy = -1784.37930124 Ry total all-electron energy = -34892.770334 Ry estimated scf accuracy < 4.6E-13 Ry smearing contrib. (-TS) = -0.00018007 Ry internal energy E=F+TS = -1784.37912117 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -10089.38353443 Ry hartree contribution = 5049.39909078 Ry xc contribution = -147.31604895 Ry ewald contribution = 4347.03713182 Ry one-center paw contrib. = -944.11576039 Ry -> PAW hartree energy AE = 34.79746431 Ry -> PAW hartree energy PS = -34.60651937 Ry -> PAW xc energy AE = -207.39684741 Ry -> PAW xc energy PS = 17.41432595 Ry -> total E_H with PAW = 5049.59003572 Ry -> total E_XC with PAW = -337.29857041 Ry convergence has been achieved in 23 iterations negative rho (up, down): 3.710E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46676082 Ry ----------------------------------------------- Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000884 atom 2 type 1 force = 0.00000000 0.00000000 0.00003992 atom 3 type 3 force = 0.00000000 0.00000000 0.00003644 atom 4 type 4 force = 0.00000000 0.00000000 -0.00000702 atom 5 type 4 force = 0.00000000 0.00000000 -0.00002298 atom 6 type 2 force = 0.00000000 0.00000000 -0.00003753 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.04750682 atom 2 type 1 force = 0.00000000 -0.00000000 -0.09112738 atom 3 type 3 force = 0.00000000 0.00000000 0.02234100 atom 4 type 4 force = 0.00000000 -0.00000000 -0.54922881 atom 5 type 4 force = 0.00000000 0.00000000 0.11457150 atom 6 type 2 force = 0.00000000 -0.00000000 0.01674362 The ionic contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 -63.61693530 atom 2 type 1 force = -0.00000000 0.00000000 -113.57361935 atom 3 type 3 force = 0.00000000 -0.00000000 70.55216767 atom 4 type 4 force = -0.00000000 -0.00000000 171.98749076 atom 5 type 4 force = -0.00000000 0.00000000 -19.59275091 atom 6 type 2 force = 0.00000000 0.00000000 -45.75635287 The local contribution to forces atom 1 type 1 force = 0.00000001 -0.00000000 63.56956088 atom 2 type 1 force = -0.00000001 0.00000001 113.67045068 atom 3 type 3 force = 0.00000003 -0.00000002 -70.57927323 atom 4 type 4 force = -0.00000000 0.00000000 -171.43943549 atom 5 type 4 force = -0.00000013 0.00000007 19.47863031 atom 6 type 2 force = 0.00000000 -0.00000000 45.74046293 The core correction contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00014025 atom 2 type 1 force = 0.00000000 -0.00000000 -0.00566351 atom 3 type 3 force = 0.00000000 -0.00000000 0.00480120 atom 4 type 4 force = 0.00000000 0.00000000 0.00116644 atom 5 type 4 force = -0.00000000 0.00000000 -0.00047402 atom 6 type 2 force = -0.00000000 -0.00000000 -0.00089057 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 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 atom 5 type 4 force = 0.00000000 0.00000000 0.00000000 atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000040 atom 2 type 1 force = 0.00000000 0.00000000 0.00000008 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000040 atom 4 type 4 force = -0.00000000 -0.00000000 0.00000069 atom 5 type 4 force = 0.00000000 -0.00000000 0.00000073 atom 6 type 2 force = -0.00000000 -0.00000000 -0.00000005 Total force = 0.000071 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure negative rho (up, down): 3.710E-05 0.000E+00 ----------------------------------------------- Non-local corr. energy = 1.46676082 Ry ----------------------------------------------- total stress (Ry/bohr**3) (kbar) P= 0.01 0.00000048 0.00000000 0.00000000 0.07 0.00 0.00 0.00000000 0.00000048 0.00000000 0.00 0.07 0.00 0.00000000 0.00000000 -0.00000084 0.00 0.00 -0.12 kinetic stress (kbar) 4660.96 0.00 0.00 0.00 4660.96 0.00 0.00 0.00 4642.17 local stress (kbar)-393953.14 -0.00 -0.00 -0.00-393953.14 0.00 -0.00 0.00 393033.04 nonloc. stress (kbar) -160.49 0.00 0.00 0.00 -160.49 -0.00 0.00 -0.00 -157.84 hartree stress (kbar) 199609.13 0.00 -0.00 0.00 199609.13 -0.00 -0.00 -0.00-191932.38 exc-cor stress (kbar) 622.94 0.00 -0.00 0.00 622.94 0.00 -0.00 0.00 621.88 corecor stress (kbar) -2097.15 -0.00 0.00 -0.00 -2097.15 -0.00 0.00 -0.00 -2097.01 ewald stress (kbar) 191294.13 0.00 0.00 0.00 191294.13 -0.00 0.00 -0.00-204135.45 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) 23.69 0.00 0.00 0.00 23.69 -0.00 0.00 -0.00 25.46 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 MDB stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3D-RISM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing all to output data dir ./out/srnsnse.save/ init_run : 9.77s CPU 10.29s WALL ( 1 calls) electrons : 212.18s CPU 225.02s WALL ( 1 calls) forces : 3.82s CPU 3.97s WALL ( 1 calls) stress : 11.90s CPU 12.26s WALL ( 1 calls) Called by init_run: wfcinit : 2.27s CPU 2.36s WALL ( 1 calls) wfcinit:atom : 0.05s CPU 0.05s WALL ( 30 calls) wfcinit:wfcr : 2.01s CPU 2.10s WALL ( 30 calls) potinit : 3.58s CPU 3.65s WALL ( 1 calls) hinit0 : 2.48s CPU 2.68s WALL ( 1 calls) Called by electrons: c_bands : 142.53s CPU 146.32s WALL ( 23 calls) sum_band : 41.54s CPU 46.79s WALL ( 23 calls) v_of_rho : 14.07s CPU 14.97s WALL ( 24 calls) v_h : 0.15s CPU 0.15s WALL ( 24 calls) v_xc : 14.89s CPU 15.84s WALL ( 26 calls) newd : 15.50s CPU 18.48s WALL ( 24 calls) PAW_pot : 1.22s CPU 1.27s WALL ( 24 calls) mix_rho : 0.45s CPU 0.46s WALL ( 23 calls) vdW_kernel : 2.24s CPU 2.24s WALL ( 1 calls) Called by c_bands: init_us_2 : 2.58s CPU 2.59s WALL ( 1470 calls) init_us_2:cp : 2.58s CPU 2.59s WALL ( 1470 calls) cegterg : 126.23s CPU 129.94s WALL ( 690 calls) Called by sum_band: sum_band:wei : 0.02s CPU 0.02s WALL ( 23 calls) sum_band:loo : 23.18s CPU 24.21s WALL ( 23 calls) sum_band:buf : 0.57s CPU 0.58s WALL ( 690 calls) sum_band:ini : 1.19s CPU 1.19s WALL ( 690 calls) sum_band:cal : 1.84s CPU 1.85s WALL ( 690 calls) sum_band:bec : 0.04s CPU 0.04s WALL ( 690 calls) addusdens : 17.91s CPU 22.09s WALL ( 23 calls) addusd:skk : 0.06s CPU 0.06s WALL ( 92 calls) addusd:dgemm : 5.27s CPU 9.39s WALL ( 92 calls) addusd:qvan2 : 12.22s CPU 12.23s WALL ( 92 calls) Called by *egterg: cdiaghg : 5.66s CPU 5.69s WALL ( 3738 calls) cegterg:over : 8.31s CPU 8.37s WALL ( 3048 calls) cegterg:upda : 5.65s CPU 5.67s WALL ( 3048 calls) cegterg:last : 7.16s CPU 7.17s WALL ( 1391 calls) h_psi : 89.82s CPU 93.40s WALL ( 3768 calls) s_psi : 6.43s CPU 6.46s WALL ( 3768 calls) g_psi : 0.37s CPU 0.37s WALL ( 3048 calls) Called by h_psi: h_psi:calbec : 6.27s CPU 6.38s WALL ( 3768 calls) vloc_psi : 76.23s CPU 79.65s WALL ( 3768 calls) add_vuspsi : 6.42s CPU 6.44s WALL ( 3768 calls) General routines calbec : 8.64s CPU 8.78s WALL ( 4608 calls) fft : 6.94s CPU 7.61s WALL ( 1679 calls) ffts : 0.05s CPU 0.06s WALL ( 47 calls) fftw : 77.02s CPU 80.74s WALL ( 172884 calls) interpolate : 0.15s CPU 0.15s WALL ( 24 calls) Parallel routines PAW routines PAW_pot : 1.22s CPU 1.27s WALL ( 24 calls) PAW_symme : 0.04s CPU 0.04s WALL ( 47 calls) PWSCF : 3m58.79s CPU 4m13.91s WALL This run was terminated on: 19:41: 1 22Sep2026 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=