Program PWSCF v.6.6 starts on 21Jun2021 at 8:48:40 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); 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 46 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 46 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) = 3 Message from routine iosys: BEWARE: force calculation with tetrahedra (not recommanded) Message from routine iosys: BEWARE: stress calculation with tetrahedra (not recommanded) Message from routine read_pp_mesh: mesh size missing, using the one in header Message from routine read_pp_mesh: mesh size missing, using the one in header IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used [opt_tetra] Optimized tetrahedron method is used. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 16 5 2414 2414 359 Max 17 17 6 2469 2469 403 Sum 769 769 235 112403 112403 17619 bravais-lattice index = 4 lattice parameter (alat) = 5.9723 a.u. unit-cell volume = 1167.4582 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 17 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) nstep = 1000 celldm(1)= 5.972290 celldm(2)= 0.000000 celldm(3)= 6.328313 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 6.328313 ) 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 0.158020 ) PseudoPot. # 1 for Mo read from file: /opt/bin/sg15/Mo_ONCV_PBE_sr.upf MD5 check sum: f6cd2699259e285988a5451c48631988 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1526 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for S read from file: /opt/bin/sg15/S_ONCV_PBE_sr.upf MD5 check sum: 349606e8212f885553119adf97947dd6 Pseudo is Norm-conserving, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1146 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) S 6.00 32.06500 S ( 1.00) 12 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 = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) ( 1 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 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group D_3h (-62m) there are 6 classes the character table: E 2C3 3C2 s_h 2S3 3s_v A'_1 1.00 1.00 1.00 1.00 1.00 1.00 A'_2 1.00 1.00 -1.00 1.00 1.00 -1.00 E' 2.00 -1.00 0.00 2.00 -1.00 0.00 A''1 1.00 1.00 1.00 -1.00 -1.00 -1.00 A''2 1.00 1.00 -1.00 -1.00 -1.00 1.00 E'' 2.00 -1.00 0.00 -2.00 1.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] 3C2 2 6 5 180 deg rotation - cart. axis [0,1,0] s_h 7 inv. 180 deg rotation - cart. axis [0,0,1] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] 3s_v 8 11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes site n. atom positions (alat units) 1 Mo tau( 1) = ( -0.0000000 0.5773503 3.1641564 ) 2 S tau( 2) = ( 0.5000000 0.2886751 2.6623038 ) 3 S tau( 3) = ( 0.5000000 0.2886751 3.6660090 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Mo tau( 1) = ( 0.3333333 0.6666667 0.5000000 ) 2 S tau( 2) = ( 0.6666667 0.3333333 0.4206972 ) 3 S tau( 3) = ( 0.6666667 0.3333333 0.5793027 ) number of k points= 19 (tetrahedron method) cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0833333 k( 3) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0833333 k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0833333 k( 6) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0416667 k( 8) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0833333 k( 9) = ( 0.0833333 0.2405626 0.0000000), wk = 0.1666667 k( 10) = ( 0.0833333 0.3367877 0.0000000), wk = 0.1666667 k( 11) = ( 0.0833333 0.4330127 0.0000000), wk = 0.1666667 k( 12) = ( 0.0833333 0.5292377 0.0000000), wk = 0.1666667 k( 13) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0833333 k( 14) = ( 0.1666667 0.3849002 0.0000000), wk = 0.1666667 k( 15) = ( 0.1666667 0.4811252 0.0000000), wk = 0.1666667 k( 16) = ( 0.1666667 0.5773503 0.0000000), wk = 0.0833333 k( 17) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0833333 k( 18) = ( 0.2500000 0.5292377 0.0000000), wk = 0.1666667 k( 19) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0833333 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0833333 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0833333 k( 6) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0833333 k( 9) = ( 0.0833333 0.1666667 0.0000000), wk = 0.1666667 k( 10) = ( 0.0833333 0.2500000 0.0000000), wk = 0.1666667 k( 11) = ( 0.0833333 0.3333333 0.0000000), wk = 0.1666667 k( 12) = ( 0.0833333 0.4166667 0.0000000), wk = 0.1666667 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0833333 k( 14) = ( 0.1666667 0.2500000 0.0000000), wk = 0.1666667 k( 15) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1666667 k( 16) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0833333 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 18) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1666667 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778 Dense grid: 112403 G-vectors FFT dimensions: ( 36, 36, 216) Dynamical RAM for wfc: 0.08 MB Dynamical RAM for wfc (w. buffer): 1.59 MB Dynamical RAM for str. fact: 0.07 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.16 MB Dynamical RAM for qrad: 5.74 MB Dynamical RAM for rho,v,vnew: 0.26 MB Dynamical RAM for rhoin: 0.09 MB Dynamical RAM for rho*nmix: 0.59 MB Dynamical RAM for G-vectors: 0.16 MB Dynamical RAM for h,s,v(r/c): 0.05 MB Dynamical RAM for : 0.01 MB Dynamical RAM for psi: 0.16 MB Dynamical RAM for hpsi: 0.16 MB Dynamical RAM for wfcinit/wfcrot: 0.18 MB Estimated static dynamical RAM per process > 9.01 MB Estimated max dynamical RAM per process > 9.39 MB Estimated total dynamical RAM > 432.06 MB ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D The code is running with the 2D cutoff Please refer to: Sohier, T., Calandra, M., & Mauri, F. (2017), Density functional perturbation theory for gated two-dimensional heterostructu res: Theoretical developments and application to flexural phonons in graphene. Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448 ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D Initial potential from superposition of free atoms starting charge 25.99895, renormalised to 26.00000 negative rho (up, down): 1.501E-06 0.000E+00 Starting wfcs are 18 randomized atomic wfcs total cpu time spent up to now is 0.4 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 4.2 negative rho (up, down): 2.237E-07 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -178.23086291 Ry estimated scf accuracy < 0.11381191 Ry iteration # 2 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 2.0 negative rho (up, down): 1.020E-07 0.000E+00 total cpu time spent up to now is 1.4 secs total energy = -178.23576795 Ry estimated scf accuracy < 0.04021804 Ry iteration # 3 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 1.2 total cpu time spent up to now is 1.6 secs total energy = -178.23908261 Ry estimated scf accuracy < 0.01175126 Ry iteration # 4 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.52E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1.9 secs total energy = -178.24076264 Ry estimated scf accuracy < 0.00159332 Ry iteration # 5 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.13E-06, avg # of iterations = 2.1 total cpu time spent up to now is 2.2 secs total energy = -178.24087950 Ry estimated scf accuracy < 0.00024331 Ry iteration # 6 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.36E-07, avg # of iterations = 2.7 total cpu time spent up to now is 2.5 secs total energy = -178.24095048 Ry estimated scf accuracy < 0.00005867 Ry iteration # 7 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 1.7 total cpu time spent up to now is 2.8 secs total energy = -178.24094620 Ry estimated scf accuracy < 0.00001403 Ry iteration # 8 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.39E-08, avg # of iterations = 2.9 total cpu time spent up to now is 3.1 secs total energy = -178.24095209 Ry estimated scf accuracy < 0.00000401 Ry iteration # 9 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3.4 secs total energy = -178.24095250 Ry estimated scf accuracy < 0.00000039 Ry iteration # 10 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 1.9 total cpu time spent up to now is 3.6 secs total energy = -178.24095238 Ry estimated scf accuracy < 0.00000027 Ry iteration # 11 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 2.8 total cpu time spent up to now is 4.0 secs total energy = -178.24095246 Ry estimated scf accuracy < 3.9E-09 Ry iteration # 12 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 4.1 total cpu time spent up to now is 4.3 secs total energy = -178.24095247 Ry estimated scf accuracy < 8.7E-09 Ry iteration # 13 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 2.0 total cpu time spent up to now is 4.6 secs total energy = -178.24095246 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 3.1 total cpu time spent up to now is 5.0 secs total energy = -178.24095246 Ry estimated scf accuracy < 4.4E-10 Ry iteration # 15 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.71E-12, avg # of iterations = 5.0 total cpu time spent up to now is 5.4 secs total energy = -178.24095246 Ry estimated scf accuracy < 6.3E-09 Ry iteration # 16 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.71E-12, avg # of iterations = 3.0 total cpu time spent up to now is 5.7 secs total energy = -178.24095246 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 17 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.71E-12, avg # of iterations = 3.1 total cpu time spent up to now is 6.1 secs total energy = -178.24095246 Ry estimated scf accuracy < 1.9E-10 Ry iteration # 18 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.34E-13, avg # of iterations = 2.0 total cpu time spent up to now is 6.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14237 PWs) bands (ev): -66.7594 -40.9147 -40.6819 -40.6819 -20.0015 -18.7594 -11.5232 -8.3850 -8.3850 -7.7910 -7.2829 -7.2829 -6.0391 -3.0876 -3.0876 -2.9066 -2.9066 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.0000 ( 14177 PWs) bands (ev): -66.7567 -40.9094 -40.7090 -40.6881 -19.8969 -18.7139 -11.4013 -8.6225 -8.2756 -8.1936 -7.4507 -7.0501 -6.0784 -3.2283 -3.2000 -3.0212 -2.9123 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0000 ( 14159 PWs) bands (ev): -66.7492 -40.8950 -40.7824 -40.7049 -19.5989 -18.5845 -11.0925 -9.1729 -8.8215 -7.9719 -7.8450 -7.0120 -6.2786 -3.6649 -3.2938 -3.2855 -2.5157 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0000 ( 14147 PWs) bands (ev): -66.7391 -40.8813 -40.8752 -40.7277 -19.1564 -18.3936 -10.8586 -9.6632 -9.4835 -8.2863 -7.5503 -7.2924 -6.6767 -3.8029 -3.5397 -2.9824 -2.1142 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0000 ( 14135 PWs) bands (ev): -66.7289 -40.9787 -40.8553 -40.7505 -18.6572 -18.1828 -11.1097 -10.1090 -9.7836 -8.6574 -7.6102 -7.1377 -6.9019 -3.6559 -3.6075 -2.5076 -1.8294 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.0000 ( 14070 PWs) bands (ev): -66.7214 -41.0491 -40.8407 -40.7670 -18.2386 -18.0124 -11.5165 -10.5725 -9.8856 -8.8982 -7.8079 -6.8618 -6.7184 -3.6214 -3.2841 -2.1570 -1.6777 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 13982 PWs) bands (ev): -66.7187 -41.0747 -40.8353 -40.7731 -18.0698 -17.9459 -11.6924 -10.7450 -9.9607 -8.9812 -7.8709 -6.7710 -6.5511 -3.5746 -3.0981 -2.0438 -1.6321 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 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.0000 ( 14181 PWs) bands (ev): -66.7516 -40.8995 -40.7579 -40.7010 -19.6955 -18.6263 -11.1823 -9.0087 -8.6094 -8.0780 -7.8466 -6.8851 -6.1982 -3.5582 -3.3760 -3.2244 -2.5884 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 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.0000 ( 14138 PWs) bands (ev): -66.7428 -40.8824 -40.8404 -40.7243 -19.3243 -18.4651 -10.8783 -9.5129 -9.1464 -8.4182 -7.7699 -6.9391 -6.5061 -3.8690 -3.4407 -3.3079 -2.1464 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 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.0000 ( 14125 PWs) bands (ev): -66.7326 -40.9343 -40.8626 -40.7513 -18.8497 -18.2610 -10.8909 -9.8004 -9.7286 -8.8006 -7.5578 -7.2540 -6.7544 -3.9133 -3.4709 -2.9232 -1.8092 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 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.0000 ( 14102 PWs) bands (ev): -66.7238 -41.0145 -40.8453 -40.7746 -18.3820 -18.0645 -11.2603 -10.4063 -9.7734 -8.9694 -7.6026 -7.4711 -6.6136 -3.7286 -3.3318 -2.4561 -1.6804 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 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292 0.0000 ( 14056 PWs) bands (ev): -66.7187 -41.0604 -40.8354 -40.7881 -18.0776 -17.9406 -11.5490 -10.7628 -9.8993 -9.0195 -7.8198 -7.3483 -6.3747 -3.5827 -3.0956 -2.0721 -1.7789 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 14115 PWs) bands (ev): -66.7340 -40.9116 -40.8652 -40.7582 -18.9183 -18.2881 -10.7830 -9.6850 -9.5483 -9.0783 -7.7862 -6.9827 -6.6921 -4.0363 -3.4124 -3.2119 -1.7482 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.0000 ( 14110 PWs) bands (ev): -66.7252 -40.9784 -40.8480 -40.7956 -18.4654 -18.0908 -10.9858 -10.2492 -9.6026 -9.2030 -8.0994 -7.2988 -6.6131 -3.8788 -3.2743 -2.9071 -1.5291 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.0000 ( 14067 PWs) bands (ev): -66.7187 -41.0256 -40.8354 -40.8242 -18.0931 -17.9299 -11.2113 -10.7940 -9.7126 -9.1160 -8.2306 -7.6833 -6.3615 -3.6662 -3.0459 -2.5982 -1.4854 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774 0.0000 ( 14068 PWs) bands (ev): -66.7163 -41.0426 -40.8349 -40.8308 -17.9454 -17.8667 -11.2982 -10.9927 -9.8328 -9.0376 -8.2286 -7.8703 -6.1866 -3.6853 -2.8255 -2.4678 -1.5043 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0000 ( 14081 PWs) bands (ev): -66.7187 -41.0023 -40.8482 -40.8354 -18.1007 -17.9246 -11.0056 -10.8076 -9.4835 -9.1706 -8.7962 -7.6002 -6.3854 -3.7216 -3.0141 -2.8497 -1.3185 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292 0.0000 ( 14083 PWs) bands (ev): -66.7149 -41.0071 -40.8876 -40.8281 -17.8736 -17.8185 -11.1583 -10.8974 -9.7023 -9.0939 -8.9745 -7.9448 -6.0797 -3.8902 -2.8312 -2.6079 -1.1662 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0000 ( 14058 PWs) bands (ev): -66.7136 -40.9767 -40.9344 -40.8254 -17.7918 -17.7744 -11.3035 -10.5091 -9.9684 -9.4239 -8.8208 -8.1379 -5.8957 -4.1023 -2.9377 -2.3781 -1.0053 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.1149 ev ! total energy = -178.24095246 Ry estimated scf accuracy < 7.3E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -1923.86558960 Ry hartree contribution = 956.88554607 Ry xc contribution = -24.68929803 Ry ewald contribution = 813.42838910 Ry convergence has been achieved in 18 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00972308 atom 3 type 2 force = 0.00000000 0.00000000 -0.00972308 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 0.36717331 atom 3 type 2 force = 0.00000000 -0.00000000 -0.36717331 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 -46.48415214 atom 3 type 2 force = -0.00000000 0.00000000 46.48415214 The local contribution to forces atom 1 type 1 force = 0.00000002 -0.00000001 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 46.12669543 atom 3 type 2 force = 0.00000000 -0.00000000 -46.12669543 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 atom 3 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 atom 3 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 0.00000647 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000647 Total force = 0.013751 Total SCF correction = 0.000009 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.30 0.00002828 -0.00000000 -0.00000000 4.16 -0.00 -0.00 -0.00000000 0.00002828 -0.00000000 -0.00 4.16 -0.00 -0.00000000 -0.00000000 -0.00005054 -0.00 -0.00 -7.43 kinetic stress (kbar) 4861.28 0.00 -0.00 0.00 4861.28 0.00 -0.00 0.00 4884.02 local stress (kbar)-240868.67 -0.00 0.00 -0.00-240868.67 0.00 0.00 0.00 237992.38 nonloc. stress (kbar) 2986.55 -0.00 0.00 -0.00 2986.55 -0.00 0.00 -0.00 3011.06 hartree stress (kbar) 118448.92 0.00 0.00 0.00 118448.92 0.00 0.00 0.00-116325.88 exc-cor stress (kbar) -970.35 -0.00 0.00 -0.00 -970.35 -0.00 0.00 -0.00 -971.85 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) 115546.43 0.00 0.00 0.00 115546.43 -0.00 0.00 -0.00-128597.16 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 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -178.2409524624 Ry new trust radius = 0.0097230758 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 1169.10984 a.u.^3 ( 173.24421 Ang^3 ) density = 1.53426 g/cm^3 CELL_PARAMETERS (alat= 5.97229044) 1.000707124 -0.000000000 0.000000000 -0.500353562 0.866637791 0.000000000 0.000000000 0.000000000 6.328312872 ATOMIC_POSITIONS (crystal) Mo 0.3333333333 0.6666666667 0.5000000000 S 0.6666666667 0.3333333333 0.4209545115 S 0.6666666667 0.3333333333 0.5790454885 Writing output data file ./tmp/pwscf.save/ NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 8.034E-08 0.000E+00 extrapolated charge 26.03673, renormalised to 26.00000 total cpu time spent up to now is 6.8 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.8 negative rho (up, down): 4.750E-08 0.000E+00 total cpu time spent up to now is 7.3 secs total energy = -178.23027556 Ry estimated scf accuracy < 0.01606972 Ry iteration # 2 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.18E-05, avg # of iterations = 3.0 negative rho (up, down): 4.052E-08 0.000E+00 total cpu time spent up to now is 7.6 secs total energy = -178.23890282 Ry estimated scf accuracy < 0.06412614 Ry iteration # 3 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.18E-05, avg # of iterations = 2.0 negative rho (up, down): 2.424E-08 0.000E+00 total cpu time spent up to now is 7.9 secs total energy = -178.24117712 Ry estimated scf accuracy < 0.00821442 Ry iteration # 4 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 8.2 secs total energy = -178.24104597 Ry estimated scf accuracy < 0.00254599 Ry iteration # 5 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.79E-06, avg # of iterations = 1.7 total cpu time spent up to now is 8.4 secs total energy = -178.24114818 Ry estimated scf accuracy < 0.00058503 Ry iteration # 6 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 2.2 total cpu time spent up to now is 8.7 secs total energy = -178.24117543 Ry estimated scf accuracy < 0.00030105 Ry iteration # 7 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 1.2 negative rho (up, down): 2.076E-08 0.000E+00 total cpu time spent up to now is 8.9 secs total energy = -178.24117686 Ry estimated scf accuracy < 0.00022571 Ry iteration # 8 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.68E-07, avg # of iterations = 1.0 negative rho (up, down): 1.081E-07 0.000E+00 total cpu time spent up to now is 9.2 secs total energy = -178.24113831 Ry estimated scf accuracy < 0.00017403 Ry iteration # 9 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.69E-07, avg # of iterations = 2.0 negative rho (up, down): 3.382E-08 0.000E+00 total cpu time spent up to now is 9.4 secs total energy = -178.24115672 Ry estimated scf accuracy < 0.00000320 Ry iteration # 10 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 4.1 negative rho (up, down): 3.477E-08 0.000E+00 total cpu time spent up to now is 9.8 secs total energy = -178.24115897 Ry estimated scf accuracy < 0.00000474 Ry iteration # 11 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 10.1 secs total energy = -178.24115946 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 2.0 negative rho (up, down): 5.792E-08 0.000E+00 total cpu time spent up to now is 10.3 secs total energy = -178.24115925 Ry estimated scf accuracy < 0.00000049 Ry iteration # 13 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 3.5 negative rho (up, down): 1.817E-08 0.000E+00 total cpu time spent up to now is 10.7 secs total energy = -178.24115943 Ry estimated scf accuracy < 0.00000054 Ry iteration # 14 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 1.2 negative rho (up, down): 1.579E-08 0.000E+00 total cpu time spent up to now is 10.9 secs total energy = -178.24115940 Ry estimated scf accuracy < 0.00000024 Ry iteration # 15 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 1.0 total cpu time spent up to now is 11.2 secs total energy = -178.24115936 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 4.0 total cpu time spent up to now is 11.5 secs total energy = -178.24115949 Ry estimated scf accuracy < 0.00000033 Ry iteration # 17 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 11.8 secs total energy = -178.24115938 Ry estimated scf accuracy < 0.00000050 Ry iteration # 18 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 12.1 secs total energy = -178.24115940 Ry estimated scf accuracy < 0.00000007 Ry iteration # 19 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 1.9 total cpu time spent up to now is 12.3 secs total energy = -178.24115940 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.91E-11, avg # of iterations = 2.0 total cpu time spent up to now is 12.6 secs total energy = -178.24115940 Ry estimated scf accuracy < 4.1E-09 Ry iteration # 21 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 3.9 total cpu time spent up to now is 12.9 secs total energy = -178.24115940 Ry estimated scf accuracy < 2.9E-10 Ry iteration # 22 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.13E-12, avg # of iterations = 2.1 total cpu time spent up to now is 13.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14237 PWs) bands (ev): -66.7645 -40.9199 -40.6907 -40.6907 -20.0145 -18.7570 -11.5349 -8.4196 -8.4196 -7.7776 -7.3132 -7.3132 -6.0212 -3.0962 -3.0962 -2.9029 -2.9029 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.0000 ( 14177 PWs) bands (ev): -66.7618 -40.9146 -40.7177 -40.6968 -19.9100 -18.7122 -11.4137 -8.6557 -8.3103 -8.1963 -7.4804 -7.0621 -6.0627 -3.2357 -3.1941 -3.0180 -2.9198 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1923 0.0000 ( 14159 PWs) bands (ev): -66.7544 -40.9002 -40.7908 -40.7135 -19.6126 -18.5847 -11.1073 -9.2012 -8.8301 -8.0065 -7.8739 -7.0127 -6.2692 -3.6544 -3.2990 -3.2838 -2.5197 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2885 0.0000 ( 14147 PWs) bands (ev): -66.7443 -40.8893 -40.8804 -40.7363 -19.1713 -18.3968 -10.8786 -9.6817 -9.4927 -8.3144 -7.5838 -7.2861 -6.6741 -3.7911 -3.5413 -2.9844 -2.1132 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3846 0.0000 ( 14135 PWs) bands (ev): -66.7342 -40.9863 -40.8606 -40.7589 -18.6739 -18.1895 -11.1293 -10.1153 -9.7955 -8.6849 -7.6008 -7.1682 -6.9041 -3.6634 -3.6007 -2.5059 -1.8234 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4808 0.0000 ( 14070 PWs) bands (ev): -66.7268 -41.0564 -40.8461 -40.7754 -18.2576 -18.0222 -11.5295 -10.5752 -9.8978 -8.9253 -7.7975 -6.8882 -6.7220 -3.6358 -3.2867 -2.1528 -1.6683 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000-0.5769 0.0000 ( 13982 PWs) bands (ev): -66.7241 -41.0819 -40.8407 -40.7814 -18.0898 -17.9569 -11.7020 -10.7462 -9.9737 -9.0081 -7.8602 -6.7954 -6.5542 -3.5923 -3.1068 -2.0390 -1.6216 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 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1442 0.0000 ( 14181 PWs) bands (ev): -66.7567 -40.9047 -40.7663 -40.7096 -19.7090 -18.6259 -11.1962 -9.0388 -8.6165 -8.1125 -7.8740 -6.8907 -6.1869 -3.5491 -3.3823 -3.2220 -2.5931 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 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2404 0.0000 ( 14138 PWs) bands (ev): -66.7480 -40.8877 -40.8486 -40.7329 -19.3386 -18.4671 -10.8962 -9.5359 -9.1560 -8.4412 -7.8026 -6.9393 -6.5023 -3.8573 -3.4401 -3.3123 -2.1459 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 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3365 0.0000 ( 14125 PWs) bands (ev): -66.7379 -40.9421 -40.8679 -40.7598 -18.8655 -18.2663 -10.9125 -9.8104 -9.7423 -8.8202 -7.5820 -7.2504 -6.7618 -3.9048 -3.4741 -2.9243 -1.8031 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 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4327 0.0000 ( 14102 PWs) bands (ev): -66.7291 -41.0220 -40.8507 -40.7830 -18.4001 -18.0732 -11.2766 -10.4136 -9.7853 -8.9888 -7.5958 -7.4880 -6.6274 -3.7291 -3.3406 -2.4533 -1.6712 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 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5289 0.0000 ( 14056 PWs) bands (ev): -66.7241 -41.0676 -40.8407 -40.7963 -18.0975 -17.9515 -11.5594 -10.7678 -9.9124 -9.0401 -7.8106 -7.3634 -6.3871 -3.5957 -3.1057 -2.0663 -1.7695 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 0.0000 0.0000 0.0000 0.0000 k = 0.1665 0.2885 0.0000 ( 14115 PWs) bands (ev): -66.7393 -40.9195 -40.8705 -40.7666 -18.9339 -18.2929 -10.8052 -9.7002 -9.5635 -9.0905 -7.8089 -6.9813 -6.6997 -4.0252 -3.4160 -3.2145 -1.7417 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 0.0000 0.0000 0.0000 0.0000 k = 0.1665 0.3846 0.0000 ( 14110 PWs) bands (ev): -66.7305 -40.9860 -40.8534 -40.8039 -18.4830 -18.0988 -11.0051 -10.2644 -9.6148 -9.2111 -8.1143 -7.2948 -6.6273 -3.8693 -3.2884 -2.9050 -1.5199 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 0.0000 0.0000 0.0000 0.0000 k = 0.1665 0.4808 0.0000 ( 14067 PWs) bands (ev): -66.7241 -41.0330 -40.8408 -40.8324 -18.1127 -17.9407 -11.2241 -10.8066 -9.7256 -9.1244 -8.2435 -7.6766 -6.3754 -3.6706 -3.0591 -2.5890 -1.4794 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 0.0000 0.0000 0.0000 0.0000 k = 0.1665 0.5769 0.0000 ( 14068 PWs) bands (ev): -66.7217 -41.0500 -40.8429 -40.8361 -17.9660 -17.8786 -11.3075 -11.0041 -9.8471 -9.0472 -8.2407 -7.8618 -6.1996 -3.7017 -2.8324 -2.4542 -1.5017 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 0.0000 0.0000 0.0000 0.0000 k = 0.2498 0.4327 0.0000 ( 14081 PWs) bands (ev): -66.7241 -41.0099 -40.8562 -40.8408 -18.1201 -17.9352 -11.0203 -10.8239 -9.4958 -9.1734 -8.8084 -7.5946 -6.3995 -3.7228 -3.0282 -2.8401 -1.3129 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 0.0000 0.0000 0.0000 0.0000 k = 0.2498 0.5289 0.0000 ( 14083 PWs) bands (ev): -66.7203 -41.0146 -40.8954 -40.8335 -17.8945 -17.8308 -11.1740 -10.9074 -9.7156 -9.1057 -8.9764 -7.9374 -6.0923 -3.9097 -2.8155 -2.6090 -1.1651 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 0.0000 0.0000 0.0000 0.0000 k = 0.3331 0.5769 0.0000 ( 14058 PWs) bands (ev): -66.7190 -40.9846 -40.9418 -40.8308 -17.8133 -17.7873 -11.3200 -10.5170 -9.9797 -9.4385 -8.8208 -8.1301 -5.9067 -4.1279 -2.9198 -2.3734 -1.0056 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.1155 ev ! total energy = -178.24115940 Ry estimated scf accuracy < 1.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -1923.05720620 Ry hartree contribution = 956.47444011 Ry xc contribution = -24.69364602 Ry ewald contribution = 813.03525272 Ry convergence has been achieved in 22 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00669268 atom 3 type 2 force = 0.00000000 0.00000000 -0.00669268 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 0.36483432 atom 3 type 2 force = -0.00000000 0.00000000 -0.36483432 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 -46.38840193 atom 3 type 2 force = -0.00000000 0.00000000 46.38840193 The local contribution to forces atom 1 type 1 force = 0.00000002 -0.00000001 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 46.03025339 atom 3 type 2 force = 0.00000000 -0.00000000 -46.03025339 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 atom 3 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 atom 3 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 0.00000690 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000690 Total force = 0.009465 Total SCF correction = 0.000010 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.20 0.00002946 0.00000000 0.00000000 4.33 0.00 0.00 0.00000000 0.00002946 -0.00000000 0.00 4.33 -0.00 0.00000000 0.00000000 -0.00003452 0.00 0.00 -5.08 kinetic stress (kbar) 4854.12 0.00 0.00 0.00 4854.12 0.00 0.00 0.00 4880.88 local stress (kbar)-240427.62 -0.00 -0.00 -0.00-240427.62 0.00 -0.00 0.00 237554.83 nonloc. stress (kbar) 2982.70 -0.00 0.00 -0.00 2982.70 0.00 0.00 -0.00 3007.11 hartree stress (kbar) 118228.44 -0.00 -0.00 -0.00 118228.44 0.00 -0.00 0.00-116106.99 exc-cor stress (kbar) -969.15 -0.00 0.00 -0.00 -969.15 -0.00 0.00 -0.00 -970.66 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) 115335.85 0.00 -0.00 0.00 115335.85 0.00 -0.00 0.00-128370.26 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 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -178.2409524624 Ry enthalpy new = -178.2411593974 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0106953834 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 1171.76322 a.u.^3 ( 173.63740 Ang^3 ) density = 1.53079 g/cm^3 CELL_PARAMETERS (alat= 5.97229044) 1.001842068 0.000000000 0.000000000 -0.500921034 0.867620682 0.000000000 0.000000000 0.000000000 6.328312872 ATOMIC_POSITIONS (crystal) Mo 0.3333333333 0.6666666667 0.5000000000 S 0.6666666667 0.3333333333 0.4212374992 S 0.6666666667 0.3333333333 0.5787625008 Writing output data file ./tmp/pwscf.save/ NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 9.642E-08 0.000E+00 extrapolated charge 26.05887, renormalised to 26.00000 total cpu time spent up to now is 13.6 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.8 negative rho (up, down): 4.958E-08 0.000E+00 total cpu time spent up to now is 14.1 secs total energy = -178.21321237 Ry estimated scf accuracy < 0.04146347 Ry iteration # 2 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 3.0 negative rho (up, down): 3.955E-08 0.000E+00 total cpu time spent up to now is 14.5 secs total energy = -178.23545747 Ry estimated scf accuracy < 0.16373666 Ry iteration # 3 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 2.0 negative rho (up, down): 1.884E-08 0.000E+00 total cpu time spent up to now is 14.7 secs total energy = -178.24143157 Ry estimated scf accuracy < 0.02057116 Ry iteration # 4 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.91E-05, avg # of iterations = 1.0 total cpu time spent up to now is 15.0 secs total energy = -178.24110639 Ry estimated scf accuracy < 0.00649961 Ry iteration # 5 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 1.5 total cpu time spent up to now is 15.2 secs total energy = -178.24132695 Ry estimated scf accuracy < 0.00165014 Ry iteration # 6 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.35E-06, avg # of iterations = 2.0 total cpu time spent up to now is 15.5 secs total energy = -178.24139023 Ry estimated scf accuracy < 0.00085744 Ry iteration # 7 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.30E-06, avg # of iterations = 1.3 total cpu time spent up to now is 15.7 secs total energy = -178.24140616 Ry estimated scf accuracy < 0.00062748 Ry iteration # 8 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 1.0 negative rho (up, down): 3.754E-07 0.000E+00 total cpu time spent up to now is 16.0 secs total energy = -178.24129438 Ry estimated scf accuracy < 0.00054217 Ry iteration # 9 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 2.0 negative rho (up, down): 1.176E-07 0.000E+00 total cpu time spent up to now is 16.2 secs total energy = -178.24133663 Ry estimated scf accuracy < 0.00002502 Ry iteration # 10 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.62E-08, avg # of iterations = 4.0 negative rho (up, down): 1.473E-07 0.000E+00 total cpu time spent up to now is 16.6 secs total energy = -178.24134543 Ry estimated scf accuracy < 0.00000395 Ry iteration # 11 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 2.0 negative rho (up, down): 2.055E-07 0.000E+00 total cpu time spent up to now is 16.9 secs total energy = -178.24134654 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.13E-10, avg # of iterations = 4.0 negative rho (up, down): 6.793E-08 0.000E+00 total cpu time spent up to now is 17.2 secs total energy = -178.24134625 Ry estimated scf accuracy < 0.00000332 Ry iteration # 13 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.13E-10, avg # of iterations = 2.5 negative rho (up, down): 4.798E-08 0.000E+00 total cpu time spent up to now is 17.5 secs total energy = -178.24134624 Ry estimated scf accuracy < 0.00000100 Ry iteration # 14 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.13E-10, avg # of iterations = 2.0 negative rho (up, down): 4.041E-08 0.000E+00 total cpu time spent up to now is 17.8 secs total energy = -178.24134624 Ry estimated scf accuracy < 0.00000045 Ry iteration # 15 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.13E-10, avg # of iterations = 1.0 total cpu time spent up to now is 18.0 secs total energy = -178.24134616 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 18.3 secs total energy = -178.24134619 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.01E-11, avg # of iterations = 3.8 total cpu time spent up to now is 18.6 secs total energy = -178.24134619 Ry estimated scf accuracy < 2.5E-09 Ry iteration # 18 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.76E-12, avg # of iterations = 2.3 total cpu time spent up to now is 18.9 secs total energy = -178.24134619 Ry estimated scf accuracy < 5.9E-09 Ry iteration # 19 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.76E-12, avg # of iterations = 2.0 total cpu time spent up to now is 19.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14237 PWs) bands (ev): -66.7725 -40.9270 -40.7031 -40.7031 -20.0257 -18.7518 -11.5449 -8.4590 -8.4590 -7.7606 -7.3484 -7.3484 -5.9997 -3.1096 -3.1096 -2.9027 -2.9027 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0960 0.0000 ( 14177 PWs) bands (ev): -66.7698 -40.9217 -40.7298 -40.7092 -19.9216 -18.7078 -11.4246 -8.6930 -8.3499 -8.1989 -7.5150 -7.0754 -6.0439 -3.2477 -3.1907 -3.0180 -2.9322 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000 0.1921 0.0000 ( 14159 PWs) bands (ev): -66.7625 -40.9074 -40.8023 -40.7258 -19.6253 -18.5826 -11.1213 -9.2326 -8.8383 -8.0463 -7.9070 -7.0134 -6.2579 -3.6447 -3.3084 -3.2853 -2.5287 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000 0.2881 0.0000 ( 14147 PWs) bands (ev): -66.7526 -40.9001 -40.8878 -40.7483 -19.1859 -18.3984 -10.8983 -9.7022 -9.5007 -8.3460 -7.6231 -7.2787 -6.6705 -3.7793 -3.5463 -2.9903 -2.1167 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000 0.3842 0.0000 ( 14135 PWs) bands (ev): -66.7426 -40.9963 -40.8681 -40.7707 -18.6915 -18.1954 -11.1483 -10.1195 -9.8083 -8.7154 -7.5894 -7.2047 -6.9058 -3.6752 -3.5953 -2.5080 -1.8214 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000 0.4802 0.0000 ( 14070 PWs) bands (ev): -66.7352 -41.0659 -40.8537 -40.7871 -18.2786 -18.0317 -11.5407 -10.5751 -9.9098 -8.9551 -7.7846 -6.9203 -6.7260 -3.6560 -3.2934 -2.1519 -1.6624 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5763 0.0000 ( 13982 PWs) bands (ev): -66.7325 -41.0911 -40.8484 -40.7930 -18.1124 -17.9679 -11.7093 -10.7442 -9.9862 -9.0377 -7.8470 -6.8253 -6.5579 -3.6165 -3.1214 -2.0370 -1.6143 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 0.0000 0.0000 0.0000 0.0000 k = 0.0832 0.1441 0.0000 ( 14181 PWs) bands (ev): -66.7648 -40.9120 -40.7781 -40.7219 -19.7213 -18.6231 -11.2091 -9.0724 -8.6231 -8.1521 -7.9054 -6.8971 -6.1733 -3.5411 -3.3928 -3.2227 -2.6027 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 0.0000 0.0000 0.0000 0.0000 k = 0.0832 0.2401 0.0000 ( 14138 PWs) bands (ev): -66.7562 -40.8950 -40.8597 -40.7449 -19.3524 -18.4673 -10.9138 -9.5613 -9.1651 -8.4669 -7.8406 -6.9398 -6.4974 -3.8456 -3.4425 -3.3207 -2.1500 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 0.0000 0.0000 0.0000 0.0000 k = 0.0832 0.3362 0.0000 ( 14125 PWs) bands (ev): -66.7462 -40.9525 -40.8754 -40.7716 -18.8819 -18.2705 -10.9340 -9.8193 -9.7574 -8.8413 -7.6107 -7.2461 -6.7697 -3.8972 -3.4808 -2.9291 -1.8012 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 0.0000 0.0000 0.0000 0.0000 k = 0.0832 0.4322 0.0000 ( 14102 PWs) bands (ev): -66.7376 -41.0317 -40.8583 -40.7946 -18.4197 -18.0814 -11.2919 -10.4190 -9.7977 -9.0095 -7.5874 -7.5079 -6.6434 -3.7329 -3.3542 -2.4540 -1.6653 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 0.0000 0.0000 0.0000 0.0000 k = 0.0832 0.5283 0.0000 ( 14056 PWs) bands (ev): -66.7325 -41.0770 -40.8484 -40.8078 -18.1199 -17.9624 -11.5678 -10.7702 -9.9253 -9.0622 -7.7991 -7.3817 -6.4019 -3.6146 -3.1217 -2.0637 -1.7625 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 0.0000 0.0000 0.0000 0.0000 k = 0.1664 0.2881 0.0000 ( 14115 PWs) bands (ev): -66.7476 -40.9300 -40.8780 -40.7784 -18.9498 -18.2964 -10.8274 -9.7171 -9.5789 -9.1023 -7.8355 -6.9800 -6.7081 -4.0141 -3.4234 -3.2208 -1.7392 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 0.0000 0.0000 0.0000 0.0000 k = 0.1664 0.3842 0.0000 ( 14110 PWs) bands (ev): -66.7389 -40.9961 -40.8610 -40.8153 -18.5019 -18.1063 -11.0239 -10.2789 -9.6284 -9.2181 -8.1308 -7.2903 -6.6438 -3.8603 -3.3089 -2.9058 -1.5146 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 0.0000 0.0000 0.0000 0.0000 k = 0.1664 0.4802 0.0000 ( 14067 PWs) bands (ev): -66.7326 -41.0427 -40.8484 -40.8435 -18.1347 -17.9514 -11.2354 -10.8174 -9.7390 -9.1322 -8.2579 -7.6685 -6.3920 -3.6795 -3.0784 -2.5815 -1.4777 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 0.0000 0.0000 0.0000 0.0000 k = 0.1664 0.5763 0.0000 ( 14068 PWs) bands (ev): -66.7302 -41.0595 -40.8540 -40.8439 -17.9895 -17.8907 -11.3147 -11.0134 -9.8615 -9.0565 -8.2544 -7.8513 -6.2153 -3.7248 -2.8450 -2.4413 -1.5040 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 0.0000 0.0000 0.0000 0.0000 k = 0.2495 0.4322 0.0000 ( 14081 PWs) bands (ev): -66.7326 -41.0198 -40.8672 -40.8485 -18.1420 -17.9459 -11.0338 -10.8390 -9.5094 -9.1746 -8.8209 -7.5878 -6.4162 -3.7277 -3.0486 -2.8315 -1.3122 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 0.0000 0.0000 0.0000 0.0000 k = 0.2495 0.5283 0.0000 ( 14083 PWs) bands (ev): -66.7289 -41.0245 -40.9060 -40.8412 -17.9185 -17.8435 -11.1878 -10.9155 -9.7291 -9.1182 -8.9769 -7.9282 -6.1076 -3.9363 -2.7992 -2.6151 -1.1703 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 0.0000 0.0000 0.0000 0.0000 k = 0.3327 0.5763 0.0000 ( 14058 PWs) bands (ev): -66.7275 -40.9950 -40.9518 -40.8386 -17.8380 -17.8008 -11.3345 -10.5230 -9.9902 -9.4546 -8.8195 -8.1202 -5.9202 -4.1612 -2.9006 -2.3731 -1.0133 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.1232 ev ! total energy = -178.24134619 Ry estimated scf accuracy < 3.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -1920.86169117 Ry hartree contribution = 955.36788882 Ry xc contribution = -24.69682293 Ry ewald contribution = 811.94927910 Ry convergence has been achieved in 19 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00358031 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00358031 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 0.36282279 atom 3 type 2 force = 0.00000000 -0.00000000 -0.36282279 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 -46.24725938 atom 3 type 2 force = -0.00000000 0.00000000 46.24725938 The local contribution to forces atom 1 type 1 force = 0.00000002 -0.00000001 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 45.88800550 atom 3 type 2 force = 0.00000000 -0.00000000 -45.88800550 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 atom 3 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 atom 3 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 0.00001140 atom 3 type 2 force = 0.00000000 0.00000000 -0.00001140 Total force = 0.005063 Total SCF correction = 0.000016 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.88 0.00002830 -0.00000000 -0.00000000 4.16 -0.00 -0.00 -0.00000000 0.00002830 0.00000000 -0.00 4.16 0.00 -0.00000000 0.00000000 -0.00001823 -0.00 0.00 -2.68 kinetic stress (kbar) 4842.35 -0.00 -0.00 -0.00 4842.35 -0.00 -0.00 -0.00 4873.85 local stress (kbar)-239603.24 -0.00 0.00 -0.00-239603.24 -0.00 0.00 -0.00 236731.46 nonloc. stress (kbar) 2976.25 0.00 0.00 0.00 2976.25 0.00 -0.00 0.00 3000.48 hartree stress (kbar) 117818.76 0.00 0.00 0.00 117818.76 0.00 0.00 0.00-115699.06 exc-cor stress (kbar) -967.08 -0.00 -0.00 -0.00 -967.08 -0.00 -0.00 -0.00 -968.59 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) 114937.13 0.00 0.00 0.00 114937.13 -0.00 0.00 -0.00-127940.82 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 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -178.2411593974 Ry enthalpy new = -178.2413461913 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0160430751 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 1177.21226 a.u.^3 ( 174.44486 Ang^3 ) density = 1.52370 g/cm^3 CELL_PARAMETERS (alat= 5.97229044) 1.004168792 -0.000000000 0.000000000 -0.502084396 0.869635683 0.000000000 0.000000000 0.000000000 6.328312872 ATOMIC_POSITIONS (crystal) Mo 0.3333333333 0.6666666667 0.5000000000 S 0.6666666667 0.3333333333 0.4216619807 S 0.6666666667 0.3333333333 0.5783380193 Writing output data file ./tmp/pwscf.save/ NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 1.752E-07 0.000E+00 extrapolated charge 26.12034, renormalised to 26.00000 total cpu time spent up to now is 19.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 13.7 negative rho (up, down): 1.783E-08 0.000E+00 total cpu time spent up to now is 20.3 secs total energy = -178.11817689 Ry estimated scf accuracy < 0.17803622 Ry iteration # 2 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.85E-04, avg # of iterations = 4.6 total cpu time spent up to now is 20.7 secs total energy = -178.21458828 Ry estimated scf accuracy < 0.70752331 Ry iteration # 3 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.85E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.0 secs total energy = -178.24188748 Ry estimated scf accuracy < 0.08410937 Ry iteration # 4 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 1.0 total cpu time spent up to now is 21.2 secs total energy = -178.24037933 Ry estimated scf accuracy < 0.02803044 Ry iteration # 5 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 1.8 total cpu time spent up to now is 21.5 secs total energy = -178.24133581 Ry estimated scf accuracy < 0.00738362 Ry iteration # 6 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 21.7 secs total energy = -178.24169261 Ry estimated scf accuracy < 0.00346193 Ry iteration # 7 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 1.5 total cpu time spent up to now is 22.0 secs total energy = -178.24166815 Ry estimated scf accuracy < 0.00253278 Ry iteration # 8 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.74E-06, avg # of iterations = 1.0 negative rho (up, down): 2.353E-06 0.000E+00 total cpu time spent up to now is 22.2 secs total energy = -178.24133491 Ry estimated scf accuracy < 0.00170641 Ry iteration # 9 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.56E-06, avg # of iterations = 2.1 negative rho (up, down): 1.728E-06 0.000E+00 total cpu time spent up to now is 22.5 secs total energy = -178.24150686 Ry estimated scf accuracy < 0.00008195 Ry iteration # 10 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 3.9 negative rho (up, down): 2.099E-06 0.000E+00 total cpu time spent up to now is 22.8 secs total energy = -178.24152503 Ry estimated scf accuracy < 0.00001267 Ry iteration # 11 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.87E-08, avg # of iterations = 3.1 negative rho (up, down): 2.441E-06 0.000E+00 total cpu time spent up to now is 23.1 secs total energy = -178.24152811 Ry estimated scf accuracy < 0.00000107 Ry iteration # 12 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.11E-09, avg # of iterations = 3.2 negative rho (up, down): 9.028E-07 0.000E+00 total cpu time spent up to now is 23.5 secs total energy = -178.24152955 Ry estimated scf accuracy < 0.00000378 Ry iteration # 13 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.11E-09, avg # of iterations = 2.0 negative rho (up, down): 6.210E-07 0.000E+00 total cpu time spent up to now is 23.7 secs total energy = -178.24152884 Ry estimated scf accuracy < 0.00000624 Ry iteration # 14 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.11E-09, avg # of iterations = 2.0 negative rho (up, down): 4.587E-07 0.000E+00 total cpu time spent up to now is 24.0 secs total energy = -178.24152858 Ry estimated scf accuracy < 0.00000324 Ry iteration # 15 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.11E-09, avg # of iterations = 1.0 negative rho (up, down): 1.098E-07 0.000E+00 total cpu time spent up to now is 24.2 secs total energy = -178.24152813 Ry estimated scf accuracy < 0.00000183 Ry iteration # 16 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.11E-09, avg # of iterations = 2.0 total cpu time spent up to now is 24.5 secs total energy = -178.24152828 Ry estimated scf accuracy < 0.00000013 Ry iteration # 17 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.17E-10, avg # of iterations = 3.0 negative rho (up, down): 3.633E-08 0.000E+00 total cpu time spent up to now is 24.8 secs total energy = -178.24152831 Ry estimated scf accuracy < 7.5E-09 Ry iteration # 18 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.87E-11, avg # of iterations = 3.4 total cpu time spent up to now is 25.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14237 PWs) bands (ev): -66.7886 -40.9401 -40.7265 -40.7265 -20.0375 -18.7398 -11.5548 -8.5200 -8.5200 -7.7313 -7.4045 -7.4045 -5.9646 -3.1366 -3.1366 -2.9089 -2.9089 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0958 0.0000 ( 14177 PWs) bands (ev): -66.7860 -40.9350 -40.7527 -40.7324 -19.9341 -18.6970 -11.4362 -8.7506 -8.4115 -8.2023 -7.5696 -7.0945 -6.0133 -3.2723 -3.1910 -3.0245 -2.9580 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1917 0.0000 ( 14159 PWs) bands (ev): -66.7789 -40.9209 -40.8239 -40.7487 -19.6403 -18.5757 -11.1381 -9.2805 -8.8485 -8.1092 -7.9584 -7.0139 -6.2395 -3.6329 -3.3289 -3.2934 -2.5500 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2875 0.0000 ( 14147 PWs) bands (ev): -66.7692 -40.9198 -40.9017 -40.7708 -19.2052 -18.3975 -10.9241 -9.7329 -9.5091 -8.3944 -7.6862 -7.2664 -6.6639 -3.7637 -3.5597 -3.0060 -2.1302 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3833 0.0000 ( 14135 PWs) bands (ev): -66.7595 -41.0143 -40.8823 -40.7928 -18.7169 -18.2014 -11.1723 -10.1212 -9.8267 -8.7614 -7.5702 -7.2645 -6.9073 -3.6994 -3.5911 -2.5179 -1.8264 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4791 0.0000 ( 14070 PWs) bands (ev): -66.7524 -41.0826 -40.8682 -40.8089 -18.3104 -18.0437 -11.5523 -10.5694 -9.9255 -8.9997 -7.7626 -6.9738 -6.7319 -3.6941 -3.3105 -2.1568 -1.6613 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000-0.5750 0.0000 ( 13982 PWs) bands (ev): -66.7498 -41.1074 -40.8629 -40.8147 -18.1473 -17.9824 -11.7146 -10.7354 -10.0019 -9.0818 -7.8243 -6.8755 -6.5639 -3.6614 -3.1529 -2.0398 -1.6110 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 0.0000 0.0000 0.0000 0.0000 k = 0.0830 0.1437 0.0000 ( 14181 PWs) bands (ev): -66.7812 -40.9254 -40.8001 -40.7449 -19.7354 -18.6149 -11.2242 -9.1237 -8.6315 -8.2144 -7.9542 -6.9067 -6.1514 -3.5328 -3.4149 -3.2296 -2.6250 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 0.0000 0.0000 0.0000 0.0000 k = 0.0830 0.2396 0.0000 ( 14138 PWs) bands (ev): -66.7728 -40.9087 -40.8802 -40.7675 -19.3700 -18.4641 -10.9363 -9.5996 -9.1759 -8.5055 -7.9013 -6.9406 -6.4891 -3.8306 -3.4512 -3.3395 -2.1645 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 0.0000 0.0000 0.0000 0.0000 k = 0.0830 0.3354 0.0000 ( 14125 PWs) bands (ev): -66.7631 -40.9712 -40.8894 -40.7936 -18.9047 -18.2738 -10.9621 -9.8289 -9.7800 -8.8719 -7.6575 -7.2389 -6.7807 -3.8892 -3.4962 -2.9429 -1.8065 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 0.0000 0.0000 0.0000 0.0000 k = 0.0830 0.4312 0.0000 ( 14102 PWs) bands (ev): -66.7546 -41.0490 -40.8727 -40.8162 -18.4491 -18.0914 -11.3099 -10.4222 -9.8149 -9.0395 -7.5730 -7.5407 -6.6687 -3.7447 -3.3811 -2.4614 -1.6640 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 0.0000 0.0000 0.0000 0.0000 k = 0.0830 0.5270 0.0000 ( 14056 PWs) bands (ev): -66.7498 -41.0935 -40.8630 -40.8292 -18.1545 -17.9768 -11.5749 -10.7683 -9.9421 -9.0941 -7.7794 -7.4120 -6.4262 -3.6514 -3.1544 -2.0669 -1.7582 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 0.0000 0.0000 0.0000 0.0000 k = 0.1660 0.2875 0.0000 ( 14115 PWs) bands (ev): -66.7644 -40.9492 -40.8920 -40.8003 -18.9717 -18.2987 -10.8568 -9.7428 -9.5998 -9.1171 -7.8782 -6.9784 -6.7203 -3.9999 -3.4403 -3.2361 -1.7439 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 0.0000 0.0000 0.0000 0.0000 k = 0.1660 0.3833 0.0000 ( 14110 PWs) bands (ev): -66.7559 -41.0141 -40.8753 -40.8365 -18.5298 -18.1150 -11.0478 -10.2969 -9.6490 -9.2254 -8.1561 -7.2832 -6.6700 -3.8496 -3.3483 -2.9126 -1.5149 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 0.0000 0.0000 0.0000 0.0000 k = 0.1660 0.4791 0.0000 ( 14067 PWs) bands (ev): -66.7498 -41.0599 -40.8642 -40.8630 -18.1687 -17.9656 -11.2474 -10.8286 -9.7577 -9.1413 -8.2801 -7.6547 -6.4193 -3.7007 -3.1153 -2.5749 -1.4836 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 0.0000 0.0000 0.0000 0.0000 k = 0.1660 0.5750 0.0000 ( 14068 PWs) bands (ev): -66.7475 -41.0764 -40.8745 -40.8585 -18.0262 -17.9071 -11.3203 -11.0219 -9.8807 -9.0682 -8.2758 -7.8332 -6.2415 -3.7686 -2.8725 -2.4258 -1.5164 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 0.0000 0.0000 0.0000 0.0000 k = 0.2490 0.4312 0.0000 ( 14081 PWs) bands (ev): -66.7498 -41.0374 -40.8874 -40.8630 -18.1757 -17.9600 -11.0494 -10.8565 -9.5300 -9.1730 -8.8381 -7.5766 -6.4433 -3.7425 -3.0868 -2.8225 -1.3209 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 0.0000 0.0000 0.0000 0.0000 k = 0.2490 0.5270 0.0000 ( 14083 PWs) bands (ev): -66.7462 -41.0421 -40.9254 -40.8559 -17.9563 -17.8611 -11.2026 -10.9230 -9.7474 -9.1365 -8.9750 -7.9124 -6.1331 -3.9850 -2.7769 -2.6324 -1.1897 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 0.0000 0.0000 0.0000 0.0000 k = 0.3319 0.5750 0.0000 ( 14058 PWs) bands (ev): -66.7449 -41.0135 -40.9700 -40.8533 -17.8773 -17.8197 -11.3499 -10.5278 -10.0023 -9.4788 -8.8152 -8.1029 -5.9433 -4.2199 -2.8730 -2.3813 -1.0377 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.1472 ev ! total energy = -178.24152831 Ry estimated scf accuracy < 7.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -1915.30498621 Ry hartree contribution = 952.57450270 Ry xc contribution = -24.69877912 Ry ewald contribution = 809.18773432 Ry convergence has been achieved in 18 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 -0.00080825 atom 3 type 2 force = 0.00000000 0.00000000 0.00080825 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 0.36035967 atom 3 type 2 force = 0.00000000 0.00000000 -0.36035967 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 -45.97371138 atom 3 type 2 force = -0.00000000 0.00000000 45.97371138 The local contribution to forces atom 1 type 1 force = 0.00000002 -0.00000001 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 45.61255135 atom 3 type 2 force = 0.00000000 -0.00000000 -45.61255135 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 atom 3 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 atom 3 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 -0.00000789 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000789 Total force = 0.001143 Total SCF correction = 0.000011 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 2.38 0.00002232 -0.00000000 0.00000000 3.28 -0.00 0.00 -0.00000000 0.00002232 0.00000000 -0.00 3.28 0.00 0.00000000 0.00000000 0.00000382 0.00 0.00 0.56 kinetic stress (kbar) 4817.97 -0.00 0.00 -0.00 4817.97 0.00 0.00 0.00 4857.08 local stress (kbar)-237784.11 -0.00 0.00 -0.00-237784.11 -0.00 0.00 -0.00 234908.99 nonloc. stress (kbar) 2962.76 -0.00 0.00 -0.00 2962.76 -0.00 0.00 -0.00 2986.62 hartree stress (kbar) 116917.21 0.00 -0.00 0.00 116917.21 -0.00 -0.00 -0.00-114800.20 exc-cor stress (kbar) -962.69 0.00 -0.00 0.00 -962.69 0.00 -0.00 0.00 -964.19 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) 114052.13 0.00 0.00 0.00 114052.13 -0.00 0.00 -0.00-126987.73 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 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -178.2413461913 Ry enthalpy new = -178.2415283123 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0132082200 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 1181.74843 a.u.^3 ( 175.11705 Ang^3 ) density = 1.51786 g/cm^3 CELL_PARAMETERS (alat= 5.97229044) 1.006101622 -0.000000000 0.000000000 -0.503050811 0.871309563 0.000000000 0.000000000 0.000000000 6.328312872 ATOMIC_POSITIONS (crystal) Mo 0.3333333333 0.6666666667 0.5000000000 S 0.6666666667 0.3333333333 0.4218700713 S 0.6666666667 0.3333333333 0.5781299287 Writing output data file ./tmp/pwscf.save/ NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 1.166E-07 0.000E+00 extrapolated charge 26.09980, renormalised to 26.00000 total cpu time spent up to now is 25.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 12.2 negative rho (up, down): 3.011E-08 0.000E+00 total cpu time spent up to now is 26.2 secs total energy = -178.16016958 Ry estimated scf accuracy < 0.11886108 Ry iteration # 2 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 4.3 total cpu time spent up to now is 26.6 secs total energy = -178.22434277 Ry estimated scf accuracy < 0.46064500 Ry iteration # 3 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.9 secs total energy = -178.24183346 Ry estimated scf accuracy < 0.05629916 Ry iteration # 4 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 1.1 total cpu time spent up to now is 27.1 secs total energy = -178.24077709 Ry estimated scf accuracy < 0.01873022 Ry iteration # 5 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.20E-05, avg # of iterations = 1.8 total cpu time spent up to now is 27.4 secs total energy = -178.24148976 Ry estimated scf accuracy < 0.00475142 Ry iteration # 6 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 2.1 total cpu time spent up to now is 27.6 secs total energy = -178.24175995 Ry estimated scf accuracy < 0.00233788 Ry iteration # 7 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.99E-06, avg # of iterations = 1.1 total cpu time spent up to now is 27.9 secs total energy = -178.24180067 Ry estimated scf accuracy < 0.00200957 Ry iteration # 8 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 1.0 negative rho (up, down): 1.447E-06 0.000E+00 total cpu time spent up to now is 28.1 secs total energy = -178.24159072 Ry estimated scf accuracy < 0.00180020 Ry iteration # 9 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.92E-06, avg # of iterations = 1.2 negative rho (up, down): 8.317E-07 0.000E+00 total cpu time spent up to now is 28.4 secs total energy = -178.24156641 Ry estimated scf accuracy < 0.00058270 Ry iteration # 10 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 1.9 negative rho (up, down): 7.842E-07 0.000E+00 total cpu time spent up to now is 28.6 secs total energy = -178.24154627 Ry estimated scf accuracy < 0.00017631 Ry iteration # 11 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.78E-07, avg # of iterations = 3.3 negative rho (up, down): 1.666E-06 0.000E+00 total cpu time spent up to now is 28.9 secs total energy = -178.24158372 Ry estimated scf accuracy < 0.00000094 Ry iteration # 12 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.63E-09, avg # of iterations = 4.1 negative rho (up, down): 5.811E-07 0.000E+00 total cpu time spent up to now is 29.3 secs total energy = -178.24158537 Ry estimated scf accuracy < 0.00000358 Ry iteration # 13 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.63E-09, avg # of iterations = 2.0 negative rho (up, down): 5.797E-07 0.000E+00 total cpu time spent up to now is 29.6 secs total energy = -178.24158556 Ry estimated scf accuracy < 0.00000044 Ry iteration # 14 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 2.0 negative rho (up, down): 5.085E-07 0.000E+00 total cpu time spent up to now is 29.9 secs total energy = -178.24158558 Ry estimated scf accuracy < 0.00000011 Ry iteration # 15 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.41E-10, avg # of iterations = 1.7 negative rho (up, down): 5.953E-08 0.000E+00 total cpu time spent up to now is 30.1 secs total energy = -178.24158556 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 2.5 negative rho (up, down): 5.291E-08 0.000E+00 total cpu time spent up to now is 30.4 secs total energy = -178.24158558 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 17 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.17E-12, avg # of iterations = 4.0 negative rho (up, down): 2.163E-08 0.000E+00 total cpu time spent up to now is 30.8 secs total energy = -178.24158558 Ry estimated scf accuracy < 2.9E-10 Ry iteration # 18 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 2.8 total cpu time spent up to now is 31.1 secs total energy = -178.24158558 Ry estimated scf accuracy < 2.6E-10 Ry iteration # 19 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.94E-13, avg # of iterations = 1.0 total cpu time spent up to now is 31.3 secs total energy = -178.24158558 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 20 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.90E-13, avg # of iterations = 2.0 total cpu time spent up to now is 31.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14237 PWs) bands (ev): -66.8014 -40.9494 -40.7435 -40.7435 -20.0361 -18.7282 -11.5528 -8.5518 -8.5518 -7.7120 -7.4358 -7.4358 -5.9435 -3.1581 -3.1581 -2.9202 -2.9202 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0956 0.0000 ( 14177 PWs) bands (ev): -66.7989 -40.9444 -40.7693 -40.7494 -19.9335 -18.6863 -11.4354 -8.7802 -8.4440 -8.2022 -7.5997 -7.1040 -5.9951 -3.2923 -3.1977 -3.0356 -2.9794 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1913 0.0000 ( 14159 PWs) bands (ev): -66.7920 -40.9305 -40.8392 -40.7654 -19.6419 -18.5673 -11.1406 -9.3042 -8.8502 -8.1434 -7.9859 -7.0141 -6.2285 -3.6307 -3.3467 -3.3046 -2.5701 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2869 0.0000 ( 14147 PWs) bands (ev): -66.7825 -40.9335 -40.9116 -40.7871 -19.2106 -18.3926 -10.9312 -9.7476 -9.5085 -8.4192 -7.7218 -7.2590 -6.6588 -3.7585 -3.5732 -3.0217 -2.1469 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3826 0.0000 ( 14135 PWs) bands (ev): -66.7730 -41.0263 -40.8926 -40.8087 -18.7273 -18.2007 -11.1780 -10.1159 -9.8345 -8.7841 -7.5583 -7.2996 -6.9063 -3.7191 -3.5933 -2.5310 -1.8387 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4782 0.0000 ( 14070 PWs) bands (ev): -66.7660 -41.0935 -40.8787 -40.8245 -18.3258 -18.0466 -11.5510 -10.5595 -9.9300 -9.0211 -7.7486 -7.0063 -6.7344 -3.7221 -3.3272 -2.1668 -1.6702 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000-0.5738 0.0000 ( 13982 PWs) bands (ev): -66.7635 -41.1179 -40.8736 -40.8303 -18.1651 -17.9867 -11.7096 -10.7236 -10.0055 -9.1028 -7.8097 -6.9064 -6.5670 -3.6935 -3.1792 -2.0482 -1.6188 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 0.0000 0.0000 0.0000 0.0000 k = 0.0828 0.1435 0.0000 ( 14181 PWs) bands (ev): -66.7942 -40.9349 -40.8158 -40.7616 -19.7363 -18.6057 -11.2256 -9.1494 -8.6327 -8.2479 -7.9801 -6.9121 -6.1384 -3.5331 -3.4331 -3.2401 -2.6454 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 0.0000 0.0000 0.0000 0.0000 k = 0.0828 0.2391 0.0000 ( 14138 PWs) bands (ev): -66.7860 -40.9186 -40.8946 -40.7838 -19.3739 -18.4579 -10.9420 -9.6182 -9.1773 -8.5244 -7.9349 -6.9415 -6.4835 -3.8260 -3.4619 -3.3561 -2.1818 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 0.0000 0.0000 0.0000 0.0000 k = 0.0828 0.3347 0.0000 ( 14125 PWs) bands (ev): -66.7765 -40.9841 -40.8996 -40.8095 -18.9131 -18.2715 -10.9703 -9.8286 -9.7907 -8.8855 -7.6843 -7.2347 -6.7853 -3.8890 -3.5104 -2.9573 -1.8192 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 0.0000 0.0000 0.0000 0.0000 k = 0.0828 0.4304 0.0000 ( 14102 PWs) bands (ev): -66.7682 -41.0605 -40.8831 -40.8317 -18.4626 -18.0931 -11.3123 -10.4175 -9.8214 -9.0524 -7.5639 -7.5595 -6.6823 -3.7572 -3.4025 -2.4729 -1.6725 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 0.0000 0.0000 0.0000 0.0000 k = 0.0828 0.5260 0.0000 ( 14056 PWs) bands (ev): -66.7635 -41.1043 -40.8736 -40.8445 -18.1721 -17.9812 -11.5711 -10.7602 -9.9466 -9.1082 -7.7667 -7.4300 -6.4402 -3.6792 -3.1808 -2.0766 -1.7638 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 0.0000 0.0000 0.0000 0.0000 k = 0.1657 0.2869 0.0000 ( 14115 PWs) bands (ev): -66.7777 -40.9624 -40.9022 -40.8161 -18.9794 -18.2959 -10.8659 -9.7553 -9.6066 -9.1206 -7.9019 -6.9783 -6.7258 -3.9953 -3.4556 -3.2505 -1.7566 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 0.0000 0.0000 0.0000 0.0000 k = 0.1657 0.3826 0.0000 ( 14110 PWs) bands (ev): -66.7695 -41.0262 -40.8857 -40.8517 -18.5423 -18.1161 -11.0536 -10.3005 -9.6589 -9.2248 -8.1686 -7.2793 -6.6843 -3.8475 -3.3781 -2.9225 -1.5253 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 0.0000 0.0000 0.0000 0.0000 k = 0.1657 0.4782 0.0000 ( 14067 PWs) bands (ev): -66.7635 -41.0712 -40.8789 -40.8736 -18.1858 -17.9700 -11.2467 -10.8274 -9.7646 -9.1422 -8.2912 -7.6461 -6.4349 -3.7196 -3.1434 -2.5772 -1.4969 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 0.0000 0.0000 0.0000 0.0000 k = 0.1657 0.5738 0.0000 ( 14068 PWs) bands (ev): -66.7613 -41.0874 -40.8890 -40.8692 -18.0455 -17.9128 -11.3162 -11.0187 -9.8868 -9.0710 -8.2869 -7.8217 -6.2570 -3.8005 -2.8965 -2.4228 -1.5334 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 0.0000 0.0000 0.0000 0.0000 k = 0.2485 0.4304 0.0000 ( 14081 PWs) bands (ev): -66.7635 -41.0491 -40.9016 -40.8737 -18.1926 -17.9644 -11.0509 -10.8584 -9.5399 -9.1680 -8.8444 -7.5700 -6.4586 -3.7577 -3.1155 -2.8224 -1.3371 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 0.0000 0.0000 0.0000 0.0000 k = 0.2485 0.5260 0.0000 ( 14083 PWs) bands (ev): -66.7600 -41.0538 -40.9390 -40.8667 -17.9764 -17.8677 -11.2021 -10.9204 -9.7535 -9.1443 -8.9706 -7.9023 -6.1482 -4.0190 -2.7683 -2.6509 -1.2132 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 0.0000 0.0000 0.0000 0.0000 k = 0.3313 0.5738 0.0000 ( 14058 PWs) bands (ev): -66.7587 -41.0259 -40.9826 -40.8641 -17.8986 -17.8272 -11.3491 -10.5244 -10.0035 -9.4902 -8.8100 -8.0915 -5.9573 -4.2589 -2.8606 -2.3956 -1.0654 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.1739 ev ! total energy = -178.24158558 Ry estimated scf accuracy < 3.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -1909.72423789 Ry hartree contribution = 949.77423936 Ry xc contribution = -24.69614198 Ry ewald contribution = 806.40455494 Ry convergence has been achieved in 20 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00236334 atom 3 type 2 force = 0.00000000 0.00000000 0.00236334 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 0.36046245 atom 3 type 2 force = 0.00000000 0.00000000 -0.36046245 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 -45.76168702 atom 3 type 2 force = -0.00000000 0.00000000 45.76168702 The local contribution to forces atom 1 type 1 force = 0.00000002 -0.00000001 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 45.39887389 atom 3 type 2 force = 0.00000000 -0.00000000 -45.39887389 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 atom 3 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 atom 3 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 -0.00001265 atom 3 type 2 force = -0.00000000 0.00000000 0.00001265 Total force = 0.003342 Total SCF correction = 0.000018 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.93 0.00001396 -0.00000000 -0.00000000 2.05 -0.00 -0.00 -0.00000000 0.00001396 -0.00000000 -0.00 2.05 -0.00 0.00000000 0.00000000 0.00001150 0.00 0.00 1.69 kinetic stress (kbar) 4797.50 -0.00 -0.00 -0.00 4797.50 0.00 0.00 -0.00 4840.96 local stress (kbar)-236157.19 -0.00 0.00 -0.00-236157.19 -0.00 0.00 -0.00 233274.27 nonloc. stress (kbar) 2951.33 -0.00 0.00 -0.00 2951.33 0.00 -0.00 -0.00 2974.84 hartree stress (kbar) 116113.10 0.00 -0.00 0.00 116113.10 -0.00 -0.00 -0.00-113997.46 exc-cor stress (kbar) -958.90 0.00 -0.00 0.00 -958.90 0.00 -0.00 0.00 -960.40 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) 113256.23 0.00 -0.00 0.00 113256.23 -0.00 -0.00 -0.00-126130.52 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 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -178.2415283123 Ry enthalpy new = -178.2415855767 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0080589785 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 1184.52045 a.u.^3 ( 175.52782 Ang^3 ) density = 1.51430 g/cm^3 CELL_PARAMETERS (alat= 5.97229044) 1.007280935 -0.000000000 0.000000000 -0.503640468 0.872330879 0.000000000 0.000000000 0.000000000 6.328312872 ATOMIC_POSITIONS (crystal) Mo 0.3333333333 0.6666666667 0.5000000000 S 0.6666666667 0.3333333333 0.4218972623 S 0.6666666667 0.3333333333 0.5781027377 Writing output data file ./tmp/pwscf.save/ NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 5.807E-08 0.000E+00 extrapolated charge 26.06084, renormalised to 26.00000 total cpu time spent up to now is 32.0 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.8 negative rho (up, down): 2.771E-08 0.000E+00 total cpu time spent up to now is 32.6 secs total energy = -178.21224521 Ry estimated scf accuracy < 0.04343331 Ry iteration # 2 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 3.0 negative rho (up, down): 1.346E-08 0.000E+00 total cpu time spent up to now is 32.9 secs total energy = -178.23564822 Ry estimated scf accuracy < 0.16388684 Ry iteration # 3 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 2.0 total cpu time spent up to now is 33.2 secs total energy = -178.24170546 Ry estimated scf accuracy < 0.02063640 Ry iteration # 4 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.94E-05, avg # of iterations = 1.1 total cpu time spent up to now is 33.4 secs total energy = -178.24134460 Ry estimated scf accuracy < 0.00667004 Ry iteration # 5 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 1.7 total cpu time spent up to now is 33.7 secs total energy = -178.24158476 Ry estimated scf accuracy < 0.00169358 Ry iteration # 6 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.51E-06, avg # of iterations = 1.9 total cpu time spent up to now is 33.9 secs total energy = -178.24167887 Ry estimated scf accuracy < 0.00087562 Ry iteration # 7 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 1.0 total cpu time spent up to now is 34.2 secs total energy = -178.24171461 Ry estimated scf accuracy < 0.00077435 Ry iteration # 8 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 1.0 negative rho (up, down): 2.426E-08 0.000E+00 total cpu time spent up to now is 34.4 secs total energy = -178.24169824 Ry estimated scf accuracy < 0.00082254 Ry iteration # 9 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 1.0 negative rho (up, down): 3.861E-08 0.000E+00 total cpu time spent up to now is 34.7 secs total energy = -178.24165935 Ry estimated scf accuracy < 0.00066213 Ry iteration # 10 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 1.0 negative rho (up, down): 6.149E-07 0.000E+00 total cpu time spent up to now is 34.9 secs total energy = -178.24156259 Ry estimated scf accuracy < 0.00041748 Ry iteration # 11 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 2.0 negative rho (up, down): 6.194E-07 0.000E+00 total cpu time spent up to now is 35.2 secs total energy = -178.24160708 Ry estimated scf accuracy < 0.00000873 Ry iteration # 12 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.36E-08, avg # of iterations = 4.0 negative rho (up, down): 4.259E-07 0.000E+00 total cpu time spent up to now is 35.5 secs total energy = -178.24160950 Ry estimated scf accuracy < 0.00000239 Ry iteration # 13 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.17E-09, avg # of iterations = 2.0 negative rho (up, down): 7.515E-08 0.000E+00 total cpu time spent up to now is 35.8 secs total energy = -178.24160938 Ry estimated scf accuracy < 0.00000064 Ry iteration # 14 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 2.8 negative rho (up, down): 1.119E-07 0.000E+00 total cpu time spent up to now is 36.1 secs total energy = -178.24160957 Ry estimated scf accuracy < 0.00000012 Ry iteration # 15 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.52E-10, avg # of iterations = 2.0 negative rho (up, down): 9.338E-08 0.000E+00 total cpu time spent up to now is 36.3 secs total energy = -178.24160958 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.05E-11, avg # of iterations = 3.2 total cpu time spent up to now is 36.7 secs total energy = -178.24160957 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.05E-11, avg # of iterations = 2.8 total cpu time spent up to now is 37.0 secs total energy = -178.24160958 Ry estimated scf accuracy < 6.0E-09 Ry iteration # 18 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.29E-11, avg # of iterations = 1.1 total cpu time spent up to now is 37.2 secs total energy = -178.24160958 Ry estimated scf accuracy < 6.4E-09 Ry iteration # 19 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.29E-11, avg # of iterations = 2.0 total cpu time spent up to now is 37.5 secs total energy = -178.24160958 Ry estimated scf accuracy < 4.9E-10 Ry iteration # 20 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.87E-12, avg # of iterations = 3.8 total cpu time spent up to now is 37.8 secs total energy = -178.24160958 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 21 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.87E-12, avg # of iterations = 3.0 total cpu time spent up to now is 38.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14237 PWs) bands (ev): -66.8088 -40.9539 -40.7523 -40.7523 -20.0274 -18.7202 -11.5444 -8.5581 -8.5581 -7.7040 -7.4446 -7.4446 -5.9364 -3.1707 -3.1707 -2.9315 -2.9315 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0955 0.0000 ( 14177 PWs) bands (ev): -66.8063 -40.9490 -40.7778 -40.7581 -19.9254 -18.6786 -11.4276 -8.7856 -8.4508 -8.1992 -7.6077 -7.1067 -5.9890 -3.3042 -3.2065 -3.0464 -2.9925 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1911 0.0000 ( 14159 PWs) bands (ev): -66.7995 -40.9353 -40.8469 -40.7739 -19.6353 -18.5604 -11.1341 -9.3075 -8.8464 -8.1516 -7.9922 -7.0146 -6.2248 -3.6347 -3.3580 -3.3146 -2.5839 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2866 0.0000 ( 14147 PWs) bands (ev): -66.7902 -40.9400 -40.9167 -40.7954 -19.2064 -18.3870 -10.9258 -9.7491 -9.5029 -8.4239 -7.7318 -7.2569 -6.6561 -3.7607 -3.5832 -3.0331 -2.1607 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3821 0.0000 ( 14135 PWs) bands (ev): -66.7808 -41.0317 -40.8979 -40.8168 -18.7261 -18.1965 -11.1717 -10.1082 -9.8339 -8.7875 -7.5542 -7.3109 -6.9041 -3.7307 -3.5986 -2.5422 -1.8519 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4776 0.0000 ( 14070 PWs) bands (ev): -66.7740 -41.0981 -40.8842 -40.8324 -18.3275 -18.0436 -11.5426 -10.5501 -9.9268 -9.0237 -7.7432 -7.0177 -6.7341 -3.7367 -3.3386 -2.1769 -1.6826 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000-0.5732 0.0000 ( 13982 PWs) bands (ev): -66.7715 -41.1222 -40.8791 -40.8381 -18.1680 -17.9843 -11.7001 -10.7134 -10.0012 -9.1050 -7.8039 -6.9176 -6.5675 -3.7097 -3.1947 -2.0575 -1.6308 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.1433 0.0000 ( 14181 PWs) bands (ev): -66.8017 -40.9397 -40.8238 -40.7702 -19.7292 -18.5986 -11.2188 -9.1533 -8.6291 -8.2556 -7.9861 -6.9143 -6.1340 -3.5385 -3.4443 -3.2500 -2.6592 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.2388 0.0000 ( 14138 PWs) bands (ev): -66.7936 -40.9235 -40.9015 -40.7922 -19.3687 -18.4517 -10.9365 -9.6204 -9.1729 -8.5270 -7.9437 -6.9427 -6.4811 -3.8285 -3.4710 -3.3669 -2.1958 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.3344 0.0000 ( 14125 PWs) bands (ev): -66.7843 -40.9900 -40.9048 -40.8176 -18.9106 -18.2667 -10.9648 -9.8228 -9.7915 -8.8857 -7.6917 -7.2338 -6.7854 -3.8928 -3.5203 -2.9681 -1.8325 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.4299 0.0000 ( 14102 PWs) bands (ev): -66.7762 -41.0655 -40.8886 -40.8395 -18.4632 -18.0897 -11.3052 -10.4096 -9.8200 -9.0522 -7.5647 -7.5607 -6.6860 -3.7662 -3.4152 -2.4835 -1.6844 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.5254 0.0000 ( 14056 PWs) bands (ev): -66.7715 -41.1088 -40.8791 -40.8521 -18.1749 -17.9788 -11.5621 -10.7507 -9.9430 -9.1084 -7.7618 -7.4358 -6.4445 -3.6939 -3.1962 -2.0872 -1.7736 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 0.0000 0.0000 0.0000 0.0000 k = 0.1655 0.2866 0.0000 ( 14115 PWs) bands (ev): -66.7855 -40.9686 -40.9073 -40.8240 -18.9765 -18.2909 -10.8608 -9.7567 -9.6033 -9.1170 -7.9079 -6.9795 -6.7264 -3.9973 -3.4662 -3.2605 -1.7702 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 0.0000 0.0000 0.0000 0.0000 k = 0.1655 0.3821 0.0000 ( 14110 PWs) bands (ev): -66.7774 -41.0316 -40.8911 -40.8592 -18.5423 -18.1126 -11.0475 -10.2950 -9.6599 -9.2200 -8.1702 -7.2788 -6.6880 -3.8505 -3.3942 -2.9313 -1.5386 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 0.0000 0.0000 0.0000 0.0000 k = 0.1655 0.4776 0.0000 ( 14067 PWs) bands (ev): -66.7715 -41.0761 -40.8861 -40.8792 -18.1885 -17.9678 -11.2389 -10.8193 -9.7630 -9.1385 -8.2928 -7.6431 -6.4394 -3.7311 -3.1591 -2.5838 -1.5109 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 0.0000 0.0000 0.0000 0.0000 k = 0.1655 0.5732 0.0000 ( 14068 PWs) bands (ev): -66.7693 -41.0921 -40.8961 -40.8748 -18.0493 -17.9111 -11.3075 -11.0096 -9.8838 -9.0682 -8.2891 -7.8173 -6.2619 -3.8163 -2.9118 -2.4276 -1.5484 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 0.0000 0.0000 0.0000 0.0000 k = 0.2482 0.4299 0.0000 ( 14081 PWs) bands (ev): -66.7715 -41.0543 -40.9085 -40.8792 -18.1952 -17.9622 -11.0438 -10.8509 -9.5410 -9.1624 -8.8426 -7.5681 -6.4628 -3.7677 -3.1315 -2.8274 -1.3531 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 0.0000 0.0000 0.0000 0.0000 k = 0.2482 0.5254 0.0000 ( 14083 PWs) bands (ev): -66.7681 -41.0589 -40.9454 -40.8723 -17.9807 -17.8664 -11.1929 -10.9127 -9.7510 -9.1440 -8.9660 -7.8985 -6.1529 -4.0349 -2.7699 -2.6650 -1.2324 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 0.0000 0.0000 0.0000 0.0000 k = 0.3309 0.5732 0.0000 ( 14058 PWs) bands (ev): -66.7668 -41.0313 -40.9885 -40.8698 -17.9035 -17.8263 -11.3394 -10.5173 -9.9981 -9.4914 -8.8058 -8.0868 -5.9621 -4.2757 -2.8604 -2.4091 -1.0871 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.1947 ev ! total energy = -178.24160958 Ry estimated scf accuracy < 9.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -1905.65437313 Ry hartree contribution = 947.73505553 Ry xc contribution = -24.69158412 Ry ewald contribution = 804.36929214 Ry convergence has been achieved in 21 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 -0.00185899 atom 3 type 2 force = 0.00000000 -0.00000000 0.00185899 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 0.36193832 atom 3 type 2 force = 0.00000000 0.00000000 -0.36193832 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 -45.64276945 atom 3 type 2 force = -0.00000000 0.00000000 45.64276945 The local contribution to forces atom 1 type 1 force = 0.00000002 -0.00000001 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 45.27894929 atom 3 type 2 force = 0.00000000 -0.00000000 -45.27894929 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 atom 3 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 atom 3 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 0.00002285 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00002285 Total force = 0.002629 Total SCF correction = 0.000032 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.08 0.00000650 -0.00000000 0.00000000 0.96 -0.00 0.00 -0.00000000 0.00000650 0.00000000 -0.00 0.96 0.00 0.00000000 0.00000000 0.00000894 0.00 0.00 1.31 kinetic stress (kbar) 4784.82 -0.00 -0.00 -0.00 4784.82 -0.00 0.00 0.00 4829.60 local stress (kbar)-235082.68 -0.00 -0.00 -0.00-235082.68 -0.00 -0.00 -0.00 232191.43 nonloc. stress (kbar) 2944.17 -0.00 -0.00 -0.00 2944.17 0.00 0.00 0.00 2967.47 hartree stress (kbar) 115583.41 0.00 0.00 0.00 115583.41 -0.00 0.00 -0.00-113468.01 exc-cor stress (kbar) -956.49 0.00 0.00 0.00 -956.49 0.00 0.00 0.00 -957.98 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) 112727.73 0.00 -0.00 0.00 112727.73 -0.00 -0.00 -0.00-125561.19 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 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -178.2415855767 Ry enthalpy new = -178.2416095798 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0047108458 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 1186.14233 a.u.^3 ( 175.76816 Ang^3 ) density = 1.51223 g/cm^3 CELL_PARAMETERS (alat= 5.97229044) 1.007970299 -0.000000000 0.000000000 -0.503985149 0.872927885 0.000000000 0.000000000 0.000000000 6.328312872 ATOMIC_POSITIONS (crystal) Mo 0.3333333333 0.6666666667 0.5000000000 S 0.6666666667 0.3333333333 0.4218410605 S 0.6666666667 0.3333333333 0.5781589395 Writing output data file ./tmp/pwscf.save/ NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 3.325E-08 0.000E+00 extrapolated charge 26.03555, renormalised to 26.00000 total cpu time spent up to now is 38.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.7 negative rho (up, down): 1.866E-08 0.000E+00 total cpu time spent up to now is 39.0 secs total energy = -178.23172550 Ry estimated scf accuracy < 0.01476419 Ry iteration # 2 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.68E-05, avg # of iterations = 3.0 negative rho (up, down): 1.499E-08 0.000E+00 total cpu time spent up to now is 39.3 secs total energy = -178.23965287 Ry estimated scf accuracy < 0.05478827 Ry iteration # 3 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.68E-05, avg # of iterations = 2.0 total cpu time spent up to now is 39.5 secs total energy = -178.24164544 Ry estimated scf accuracy < 0.00702272 Ry iteration # 4 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 1.1 total cpu time spent up to now is 39.8 secs total energy = -178.24151406 Ry estimated scf accuracy < 0.00224583 Ry iteration # 5 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.64E-06, avg # of iterations = 1.6 total cpu time spent up to now is 40.0 secs total energy = -178.24161255 Ry estimated scf accuracy < 0.00050845 Ry iteration # 6 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 2.3 total cpu time spent up to now is 40.3 secs total energy = -178.24164766 Ry estimated scf accuracy < 0.00027844 Ry iteration # 7 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 1.0 total cpu time spent up to now is 40.6 secs total energy = -178.24165385 Ry estimated scf accuracy < 0.00027271 Ry iteration # 8 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 40.8 secs total energy = -178.24165016 Ry estimated scf accuracy < 0.00026579 Ry iteration # 9 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 1.0 negative rho (up, down): 3.521E-08 0.000E+00 total cpu time spent up to now is 41.1 secs total energy = -178.24162848 Ry estimated scf accuracy < 0.00022486 Ry iteration # 10 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.65E-07, avg # of iterations = 1.0 negative rho (up, down): 1.701E-07 0.000E+00 total cpu time spent up to now is 41.3 secs total energy = -178.24161177 Ry estimated scf accuracy < 0.00009774 Ry iteration # 11 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 1.9 negative rho (up, down): 1.113E-07 0.000E+00 total cpu time spent up to now is 41.6 secs total energy = -178.24161896 Ry estimated scf accuracy < 0.00000703 Ry iteration # 12 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 3.9 negative rho (up, down): 1.748E-07 0.000E+00 total cpu time spent up to now is 41.9 secs total energy = -178.24162080 Ry estimated scf accuracy < 0.00000102 Ry iteration # 13 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 2.0 total cpu time spent up to now is 42.1 secs total energy = -178.24161908 Ry estimated scf accuracy < 0.00000332 Ry iteration # 14 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 3.7 total cpu time spent up to now is 42.5 secs total energy = -178.24162075 Ry estimated scf accuracy < 0.00000288 Ry iteration # 15 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 1.0 negative rho (up, down): 1.489E-08 0.000E+00 total cpu time spent up to now is 42.7 secs total energy = -178.24161998 Ry estimated scf accuracy < 0.00000250 Ry iteration # 16 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 2.0 total cpu time spent up to now is 43.0 secs total energy = -178.24162028 Ry estimated scf accuracy < 0.00000010 Ry iteration # 17 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 2.0 total cpu time spent up to now is 43.3 secs total energy = -178.24162027 Ry estimated scf accuracy < 0.00000022 Ry iteration # 18 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 43.5 secs total energy = -178.24162027 Ry estimated scf accuracy < 0.00000013 Ry iteration # 19 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 43.8 secs total energy = -178.24162026 Ry estimated scf accuracy < 0.00000010 Ry iteration # 20 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 44.0 secs total energy = -178.24162024 Ry estimated scf accuracy < 0.00000007 Ry iteration # 21 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 2.0 total cpu time spent up to now is 44.3 secs total energy = -178.24162025 Ry estimated scf accuracy < 4.7E-10 Ry iteration # 22 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.80E-12, avg # of iterations = 4.1 total cpu time spent up to now is 44.7 secs total energy = -178.24162025 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 23 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.80E-12, avg # of iterations = 3.0 total cpu time spent up to now is 45.0 secs total energy = -178.24162025 Ry estimated scf accuracy < 2.0E-10 Ry iteration # 24 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.51E-13, avg # of iterations = 1.1 total cpu time spent up to now is 45.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14237 PWs) bands (ev): -66.8129 -40.9559 -40.7564 -40.7564 -20.0166 -18.7148 -11.5345 -8.5524 -8.5524 -7.7020 -7.4424 -7.4424 -5.9362 -3.1778 -3.1778 -2.9414 -2.9414 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0955 0.0000 ( 14177 PWs) bands (ev): -66.8104 -40.9509 -40.7816 -40.7621 -19.9149 -18.6732 -11.4179 -8.7796 -8.4455 -8.1952 -7.6051 -7.1064 -5.9890 -3.3111 -3.2151 -3.0558 -3.0003 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1909 0.0000 ( 14159 PWs) bands (ev): -66.8037 -40.9374 -40.8501 -40.7778 -19.6258 -18.5551 -11.1247 -9.3015 -8.8406 -8.1474 -7.9886 -7.0153 -6.2247 -3.6409 -3.3650 -3.3228 -2.5932 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2864 0.0000 ( 14147 PWs) bands (ev): -66.7944 -40.9425 -40.9189 -40.7991 -19.1984 -18.3817 -10.9155 -9.7446 -9.4959 -8.4192 -7.7293 -7.2575 -6.6547 -3.7658 -3.5904 -3.0411 -2.1716 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3819 0.0000 ( 14135 PWs) bands (ev): -66.7852 -41.0335 -40.9004 -40.8203 -18.7198 -18.1914 -11.1610 -10.1005 -9.8298 -8.7820 -7.5540 -7.3102 -6.9017 -3.7374 -3.6044 -2.5511 -1.8637 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4773 0.0000 ( 14070 PWs) bands (ev): -66.7784 -41.0994 -40.8867 -40.8358 -18.3228 -18.0386 -11.5322 -10.5420 -9.9207 -9.0176 -7.7425 -7.0184 -6.7326 -3.7435 -3.3460 -2.1857 -1.6948 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000-0.5728 0.0000 ( 13982 PWs) bands (ev): -66.7759 -41.1233 -40.8817 -40.8414 -18.1639 -17.9793 -11.6899 -10.7052 -9.9940 -9.0989 -7.8030 -6.9188 -6.5668 -3.7168 -3.2032 -2.0658 -1.6430 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.1432 0.0000 ( 14181 PWs) bands (ev): -66.8058 -40.9417 -40.8272 -40.7741 -19.7194 -18.5932 -11.2093 -9.1472 -8.6238 -8.2511 -7.9825 -6.9151 -6.1341 -3.5454 -3.4509 -3.2583 -2.6682 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.2387 0.0000 ( 14138 PWs) bands (ev): -66.7978 -40.9257 -40.9044 -40.7959 -19.3602 -18.4465 -10.9268 -9.6151 -9.1664 -8.5221 -7.9406 -6.9440 -6.4804 -3.8338 -3.4781 -3.3737 -2.2065 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.3341 0.0000 ( 14125 PWs) bands (ev): -66.7886 -40.9921 -40.9072 -40.8211 -18.9037 -18.2616 -10.9541 -9.8153 -9.7878 -8.8800 -7.6896 -7.2346 -6.7837 -3.8979 -3.5272 -2.9758 -1.8444 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.4296 0.0000 ( 14102 PWs) bands (ev): -66.7806 -41.0671 -40.8911 -40.8429 -18.4580 -18.0847 -11.2948 -10.4013 -9.8153 -9.0463 -7.5631 -7.5606 -6.6848 -3.7722 -3.4226 -2.4921 -1.6962 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.5251 0.0000 ( 14056 PWs) bands (ev): -66.7759 -41.1099 -40.8818 -40.8554 -18.1708 -17.9738 -11.5520 -10.7419 -9.9363 -9.1026 -7.7611 -7.4353 -6.4442 -3.7010 -3.2046 -2.0966 -1.7841 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 0.0000 0.0000 0.0000 0.0000 k = 0.1653 0.2864 0.0000 ( 14115 PWs) bands (ev): -66.7898 -40.9709 -40.9097 -40.8275 -18.9694 -18.2858 -10.8503 -9.7531 -9.5961 -9.1109 -7.9053 -6.9813 -6.7249 -4.0017 -3.4733 -3.2672 -1.7824 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 0.0000 0.0000 0.0000 0.0000 k = 0.1653 0.3819 0.0000 ( 14110 PWs) bands (ev): -66.7818 -41.0334 -40.8936 -40.8624 -18.5368 -18.1076 -11.0370 -10.2862 -9.6568 -9.2141 -8.1667 -7.2799 -6.6865 -3.8554 -3.4021 -2.9385 -1.5513 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 0.0000 0.0000 0.0000 0.0000 k = 0.1653 0.4773 0.0000 ( 14067 PWs) bands (ev): -66.7759 -41.0775 -40.8891 -40.8818 -18.1844 -17.9630 -11.2291 -10.8093 -9.7579 -9.1332 -8.2901 -7.6432 -6.4384 -3.7376 -3.1676 -2.5913 -1.5233 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 0.0000 0.0000 0.0000 0.0000 k = 0.1653 0.5728 0.0000 ( 14068 PWs) bands (ev): -66.7738 -41.0934 -40.8990 -40.8775 -18.0458 -17.9064 -11.2981 -10.9992 -9.8772 -9.0633 -8.2870 -7.8168 -6.2614 -3.8230 -2.9213 -2.4352 -1.5605 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 0.0000 0.0000 0.0000 0.0000 k = 0.2480 0.4296 0.0000 ( 14081 PWs) bands (ev): -66.7759 -41.0559 -40.9113 -40.8818 -18.1911 -17.9575 -11.0340 -10.8404 -9.5381 -9.1573 -8.8376 -7.5686 -6.4615 -3.7739 -3.1401 -2.8339 -1.3670 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 0.0000 0.0000 0.0000 0.0000 k = 0.2480 0.5251 0.0000 ( 14083 PWs) bands (ev): -66.7725 -41.0605 -40.9479 -40.8750 -17.9775 -17.8619 -11.1813 -10.9038 -9.7451 -9.1402 -8.9620 -7.8980 -6.1524 -4.0406 -2.7758 -2.6751 -1.2473 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 0.0000 0.0000 0.0000 0.0000 k = 0.3307 0.5728 0.0000 ( 14058 PWs) bands (ev): -66.7713 -41.0331 -40.9907 -40.8725 -17.9007 -17.8220 -11.3271 -10.5095 -9.9905 -9.4878 -8.8026 -8.0858 -5.9621 -4.2804 -2.8655 -2.4203 -1.1032 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.2100 ev ! total energy = -178.24162025 Ry estimated scf accuracy < 9.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -1902.79247322 Ry hartree contribution = 946.30310538 Ry xc contribution = -24.68679702 Ry ewald contribution = 802.93454461 Ry convergence has been achieved in 24 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 -0.00052516 atom 3 type 2 force = -0.00000000 -0.00000000 0.00052516 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 0.36378796 atom 3 type 2 force = 0.00000000 0.00000000 -0.36378796 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 -45.58063328 atom 3 type 2 force = -0.00000000 0.00000000 45.58063328 The local contribution to forces atom 1 type 1 force = 0.00000002 -0.00000001 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 45.21629713 atom 3 type 2 force = 0.00000000 -0.00000000 -45.21629713 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 atom 3 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 atom 3 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 0.00002302 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00002302 Total force = 0.000743 Total SCF correction = 0.000033 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.15 0.00000043 -0.00000000 -0.00000000 0.06 -0.00 -0.00 -0.00000000 0.00000043 -0.00000000 -0.00 0.06 -0.00 0.00000000 0.00000000 0.00000228 0.00 0.00 0.34 kinetic stress (kbar) 4777.26 -0.00 0.00 -0.00 4777.26 0.00 -0.00 -0.00 4821.83 local stress (kbar)-234393.39 -0.00 0.00 -0.00-234393.39 -0.00 0.00 -0.00 231494.69 nonloc. stress (kbar) 2939.84 -0.00 0.00 -0.00 2939.84 -0.00 -0.00 -0.00 2963.01 hartree stress (kbar) 115244.58 0.00 -0.00 0.00 115244.58 0.00 -0.00 0.00-113128.88 exc-cor stress (kbar) -955.01 0.00 -0.00 0.00 -955.01 0.00 -0.00 0.00 -956.48 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) 112386.79 0.00 -0.00 0.00 112386.79 0.00 -0.00 0.00-125193.83 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 number of scf cycles = 7 number of bfgs steps = 6 enthalpy old = -178.2416095798 Ry enthalpy new = -178.2416202509 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0012729587 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 1186.06446 a.u.^3 ( 175.75662 Ang^3 ) density = 1.51233 g/cm^3 CELL_PARAMETERS (alat= 5.97229044) 1.007937211 -0.000000000 0.000000000 -0.503968606 0.872899230 0.000000000 0.000000000 0.000000000 6.328312872 ATOMIC_POSITIONS (crystal) Mo 0.3333333333 0.6666666667 0.5000000000 S 0.6666666667 0.3333333333 0.4218073795 S 0.6666666667 0.3333333333 0.5781926205 Writing output data file ./tmp/pwscf.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 25.99829, renormalised to 26.00000 total cpu time spent up to now is 45.7 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 46.0 secs total energy = -178.24160007 Ry estimated scf accuracy < 0.00002934 Ry iteration # 2 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.1 total cpu time spent up to now is 46.3 secs total energy = -178.24161745 Ry estimated scf accuracy < 0.00010977 Ry iteration # 3 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 2.0 total cpu time spent up to now is 46.6 secs total energy = -178.24162090 Ry estimated scf accuracy < 0.00001548 Ry iteration # 4 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.96E-08, avg # of iterations = 1.0 total cpu time spent up to now is 46.8 secs total energy = -178.24162032 Ry estimated scf accuracy < 0.00000443 Ry iteration # 5 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.3 total cpu time spent up to now is 47.1 secs total energy = -178.24162093 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 4.2 total cpu time spent up to now is 47.4 secs total energy = -178.24162100 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.10E-11, avg # of iterations = 1.2 total cpu time spent up to now is 47.7 secs total energy = -178.24162099 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.10E-11, avg # of iterations = 2.0 total cpu time spent up to now is 48.0 secs total energy = -178.24162099 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.62E-11, avg # of iterations = 1.0 total cpu time spent up to now is 48.2 secs total energy = -178.24162099 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 48.5 secs total energy = -178.24162099 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 11 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.62E-13, avg # of iterations = 4.0 total cpu time spent up to now is 48.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14237 PWs) bands (ev): -66.8126 -40.9554 -40.7556 -40.7556 -20.0142 -18.7147 -11.5324 -8.5479 -8.5479 -7.7035 -7.4389 -7.4389 -5.9383 -3.1773 -3.1773 -2.9426 -2.9426 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0955 0.0000 ( 14177 PWs) bands (ev): -66.8101 -40.9505 -40.7809 -40.7614 -19.9125 -18.6730 -11.4157 -8.7753 -8.4410 -8.1943 -7.6015 -7.1055 -5.9907 -3.3107 -3.2165 -3.0569 -3.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1909 0.0000 ( 14159 PWs) bands (ev): -66.8034 -40.9370 -40.8494 -40.7770 -19.6235 -18.5547 -11.1223 -9.2978 -8.8391 -8.1431 -7.9851 -7.0155 -6.2258 -3.6425 -3.3648 -3.3236 -2.5934 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2864 0.0000 ( 14147 PWs) bands (ev): -66.7941 -40.9417 -40.9185 -40.7984 -19.1960 -18.3810 -10.9124 -9.7421 -9.4943 -8.4157 -7.7253 -7.2583 -6.6549 -3.7674 -3.5907 -3.0413 -2.1724 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3819 0.0000 ( 14135 PWs) bands (ev): -66.7849 -41.0327 -40.8999 -40.8196 -18.7174 -18.1903 -11.1580 -10.0993 -9.8281 -8.7785 -7.5551 -7.3066 -6.9013 -3.7370 -3.6055 -2.5518 -1.8652 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4773 0.0000 ( 14070 PWs) bands (ev): -66.7781 -41.0986 -40.8863 -40.8350 -18.3202 -18.0371 -11.5299 -10.5411 -9.9189 -9.0141 -7.7437 -7.0153 -6.7320 -3.7424 -3.3460 -2.1867 -1.6967 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000-0.5728 0.0000 ( 13982 PWs) bands (ev): -66.7756 -41.1225 -40.8813 -40.8407 -18.1613 -17.9777 -11.6880 -10.7045 -9.9920 -9.0954 -7.8042 -6.9160 -6.5664 -3.7153 -3.2025 -2.0669 -1.6451 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.1432 0.0000 ( 14181 PWs) bands (ev): -66.8055 -40.9412 -40.8265 -40.7734 -19.7170 -18.5929 -11.2070 -9.1433 -8.6225 -8.2467 -7.9791 -6.9148 -6.1354 -3.5469 -3.4506 -3.2592 -2.6683 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.2387 0.0000 ( 14138 PWs) bands (ev): -66.7975 -40.9252 -40.9036 -40.7951 -19.3578 -18.4459 -10.9240 -9.6120 -9.1648 -8.5192 -7.9365 -6.9442 -6.4808 -3.8354 -3.4788 -3.3736 -2.2073 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.3341 0.0000 ( 14125 PWs) bands (ev): -66.7883 -40.9913 -40.9067 -40.8204 -18.9013 -18.2606 -10.9509 -9.8136 -9.7859 -8.8774 -7.6864 -7.2353 -6.7829 -3.8990 -3.5274 -2.9762 -1.8459 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.4296 0.0000 ( 14102 PWs) bands (ev): -66.7802 -41.0663 -40.8906 -40.8421 -18.4555 -18.0834 -11.2921 -10.3998 -9.8135 -9.0436 -7.5615 -7.5609 -6.6833 -3.7723 -3.4222 -2.4930 -1.6980 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.5251 0.0000 ( 14056 PWs) bands (ev): -66.7756 -41.1092 -40.8813 -40.8546 -18.1681 -17.9723 -11.5501 -10.7407 -9.9343 -9.0999 -7.7622 -7.4334 -6.4427 -3.6998 -3.2039 -2.0978 -1.7860 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.2864 0.0000 ( 14115 PWs) bands (ev): -66.7895 -40.9701 -40.9092 -40.8267 -18.9670 -18.2849 -10.8469 -9.7511 -9.5937 -9.1091 -7.9023 -6.9817 -6.7241 -4.0032 -3.4734 -3.2674 -1.7839 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.3819 0.0000 ( 14110 PWs) bands (ev): -66.7815 -41.0326 -40.8931 -40.8616 -18.5343 -18.1063 -11.0340 -10.2838 -9.6552 -9.2128 -8.1647 -7.2806 -6.6848 -3.8567 -3.4010 -2.9392 -1.5532 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.4773 0.0000 ( 14067 PWs) bands (ev): -66.7756 -41.0767 -40.8883 -40.8813 -18.1818 -17.9614 -11.2269 -10.8071 -9.7560 -9.1319 -8.2884 -7.6440 -6.4367 -3.7371 -3.1669 -2.5928 -1.5249 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.5728 0.0000 ( 14068 PWs) bands (ev): -66.7734 -41.0926 -40.8982 -40.8770 -18.0431 -17.9047 -11.2963 -10.9971 -9.8751 -9.0619 -8.2854 -7.8178 -6.2598 -3.8213 -2.9211 -2.4372 -1.5616 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 0.0000 0.0000 0.0000 0.0000 k = 0.2480 0.4296 0.0000 ( 14081 PWs) bands (ev): -66.7756 -41.0551 -40.9106 -40.8813 -18.1885 -17.9560 -11.0315 -10.8378 -9.5364 -9.1566 -8.8358 -7.5694 -6.4597 -3.7737 -3.1393 -2.8354 -1.3686 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 0.0000 0.0000 0.0000 0.0000 k = 0.2480 0.5251 0.0000 ( 14083 PWs) bands (ev): -66.7722 -41.0597 -40.9472 -40.8745 -17.9748 -17.8603 -11.1787 -10.9020 -9.7432 -9.1386 -8.9615 -7.8989 -6.1507 -4.0386 -2.7779 -2.6756 -1.2484 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 0.0000 0.0000 0.0000 0.0000 k = 0.3307 0.5728 0.0000 ( 14058 PWs) bands (ev): -66.7710 -41.0323 -40.9900 -40.8721 -17.8979 -17.8202 -11.3244 -10.5080 -9.9886 -9.4859 -8.8023 -8.0867 -5.9607 -4.2776 -2.8679 -2.4214 -1.1042 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.2109 ev ! total energy = -178.24162099 Ry estimated scf accuracy < 6.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -1902.68260717 Ry hartree contribution = 946.24895438 Ry xc contribution = -24.68595271 Ry ewald contribution = 802.87798452 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00006226 atom 3 type 2 force = 0.00000000 0.00000000 0.00006226 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 0.36419980 atom 3 type 2 force = 0.00000000 0.00000000 -0.36419980 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 -45.58723276 atom 3 type 2 force = -0.00000000 0.00000000 45.58723276 The local contribution to forces atom 1 type 1 force = 0.00000002 -0.00000001 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 45.22295317 atom 3 type 2 force = 0.00000000 -0.00000000 -45.22295317 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 atom 3 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 atom 3 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 0.00001752 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00001752 Total force = 0.000088 Total SCF correction = 0.000025 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.02 -0.00000016 0.00000000 -0.00000000 -0.02 0.00 -0.00 0.00000000 -0.00000016 -0.00000000 0.00 -0.02 -0.00 -0.00000000 -0.00000000 -0.00000001 -0.00 -0.00 -0.00 kinetic stress (kbar) 4777.53 -0.00 0.00 -0.00 4777.53 0.00 0.00 0.00 4821.63 local stress (kbar)-234394.10 -0.00 0.00 -0.00-234394.10 -0.00 0.00 -0.00 231494.42 nonloc. stress (kbar) 2939.97 -0.00 0.00 -0.00 2939.97 -0.00 0.00 -0.00 2963.15 hartree stress (kbar) 115245.36 0.00 0.00 0.00 115245.36 0.00 0.00 0.00-113129.45 exc-cor stress (kbar) -955.04 0.00 0.00 0.00 -955.04 -0.00 0.00 -0.00 -956.51 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) 112386.25 0.00 0.00 0.00 112386.25 -0.00 0.00 -0.00-125193.24 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 number of scf cycles = 8 number of bfgs steps = 7 enthalpy old = -178.2416202509 Ry enthalpy new = -178.2416209882 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0002887467 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 1185.96502 a.u.^3 ( 175.74188 Ang^3 ) density = 1.51246 g/cm^3 CELL_PARAMETERS (alat= 5.97229044) 1.007894957 -0.000000000 0.000000000 -0.503947479 0.872862637 0.000000000 0.000000000 0.000000000 6.328312872 ATOMIC_POSITIONS (crystal) Mo 0.3333333333 0.6666666667 0.5000000000 S 0.6666666667 0.3333333333 0.4218008364 S 0.6666666667 0.3333333333 0.5781991636 Writing output data file ./tmp/pwscf.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 25.99782, renormalised to 26.00000 total cpu time spent up to now is 49.2 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.5 total cpu time spent up to now is 49.4 secs total energy = -178.24159140 Ry estimated scf accuracy < 0.00004302 Ry iteration # 2 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 3.1 total cpu time spent up to now is 49.7 secs total energy = -178.24161564 Ry estimated scf accuracy < 0.00015668 Ry iteration # 3 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 1.9 total cpu time spent up to now is 50.0 secs total energy = -178.24162087 Ry estimated scf accuracy < 0.00002130 Ry iteration # 4 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.19E-08, avg # of iterations = 1.0 total cpu time spent up to now is 50.2 secs total energy = -178.24162083 Ry estimated scf accuracy < 0.00000596 Ry iteration # 5 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 1.6 total cpu time spent up to now is 50.5 secs total energy = -178.24162099 Ry estimated scf accuracy < 0.00000173 Ry iteration # 6 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.66E-09, avg # of iterations = 1.9 total cpu time spent up to now is 50.8 secs total energy = -178.24162107 Ry estimated scf accuracy < 0.00000079 Ry iteration # 7 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 1.1 total cpu time spent up to now is 51.0 secs total energy = -178.24162107 Ry estimated scf accuracy < 0.00000067 Ry iteration # 8 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 51.3 secs total energy = -178.24162095 Ry estimated scf accuracy < 0.00000053 Ry iteration # 9 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 51.5 secs total energy = -178.24162101 Ry estimated scf accuracy < 4.9E-09 Ry iteration # 10 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.89E-11, avg # of iterations = 4.2 total cpu time spent up to now is 51.9 secs total energy = -178.24162101 Ry estimated scf accuracy < 6.1E-09 Ry iteration # 11 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.89E-11, avg # of iterations = 1.1 total cpu time spent up to now is 52.1 secs total energy = -178.24162101 Ry estimated scf accuracy < 2.2E-09 Ry iteration # 12 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.30E-12, avg # of iterations = 2.0 total cpu time spent up to now is 52.4 secs total energy = -178.24162101 Ry estimated scf accuracy < 3.4E-10 Ry iteration # 13 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.32E-12, avg # of iterations = 2.1 total cpu time spent up to now is 52.7 secs total energy = -178.24162101 Ry estimated scf accuracy < 6.1E-10 Ry iteration # 14 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.32E-12, avg # of iterations = 1.0 total cpu time spent up to now is 52.9 secs total energy = -178.24162101 Ry estimated scf accuracy < 5.4E-10 Ry iteration # 15 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.32E-12, avg # of iterations = 1.1 total cpu time spent up to now is 53.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14237 PWs) bands (ev): -66.8123 -40.9552 -40.7552 -40.7552 -20.0141 -18.7149 -11.5323 -8.5469 -8.5469 -7.7040 -7.4380 -7.4380 -5.9388 -3.1768 -3.1768 -2.9424 -2.9424 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0955 0.0000 ( 14177 PWs) bands (ev): -66.8098 -40.9502 -40.7805 -40.7610 -19.9124 -18.6732 -11.4156 -8.7744 -8.4401 -8.1942 -7.6006 -7.1052 -5.9912 -3.3103 -3.2164 -3.0567 -2.9995 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1909 0.0000 ( 14159 PWs) bands (ev): -66.8030 -40.9367 -40.8490 -40.7766 -19.6233 -18.5549 -11.1221 -9.2971 -8.8390 -8.1421 -7.9843 -7.0155 -6.2261 -3.6426 -3.3645 -3.3235 -2.5930 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2864 0.0000 ( 14147 PWs) bands (ev): -66.7938 -40.9414 -40.9182 -40.7980 -19.1958 -18.3810 -10.9121 -9.7417 -9.4942 -8.4150 -7.7243 -7.2585 -6.6550 -3.7676 -3.5904 -3.0410 -2.1721 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3819 0.0000 ( 14135 PWs) bands (ev): -66.7846 -41.0324 -40.8997 -40.8192 -18.7170 -18.1902 -11.1577 -10.0993 -9.8278 -8.7778 -7.5554 -7.3056 -6.9013 -3.7366 -3.6055 -2.5516 -1.8650 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4774 0.0000 ( 14070 PWs) bands (ev): -66.7778 -41.0983 -40.8860 -40.8347 -18.3197 -18.0370 -11.5298 -10.5413 -9.9187 -9.0135 -7.7440 -7.0145 -6.7319 -3.7417 -3.3457 -2.1865 -1.6966 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000-0.5728 0.0000 ( 13982 PWs) bands (ev): -66.7753 -41.1222 -40.8810 -40.8403 -18.1607 -17.9775 -11.6880 -10.7047 -9.9918 -9.0947 -7.8046 -6.9151 -6.5663 -3.7145 -3.2019 -2.0668 -1.6451 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.1432 0.0000 ( 14181 PWs) bands (ev): -66.8052 -40.9410 -40.8261 -40.7730 -19.7169 -18.5931 -11.2068 -9.1425 -8.6224 -8.2458 -7.9784 -6.9147 -6.1357 -3.5470 -3.4503 -3.2590 -2.6679 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.2387 0.0000 ( 14138 PWs) bands (ev): -66.7972 -40.9250 -40.9032 -40.7948 -19.3576 -18.4460 -10.9237 -9.6114 -9.1646 -8.5186 -7.9356 -6.9442 -6.4809 -3.8356 -3.4786 -3.3733 -2.2070 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.3341 0.0000 ( 14125 PWs) bands (ev): -66.7879 -40.9910 -40.9065 -40.8200 -18.9010 -18.2606 -10.9505 -9.8135 -9.7856 -8.8769 -7.6856 -7.2354 -6.7827 -3.8990 -3.5272 -2.9759 -1.8457 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.4296 0.0000 ( 14102 PWs) bands (ev): -66.7799 -41.0660 -40.8904 -40.8417 -18.4550 -18.0833 -11.2919 -10.3998 -9.8133 -9.0432 -7.5617 -7.5603 -6.6829 -3.7720 -3.4217 -2.4928 -1.6980 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.5251 0.0000 ( 14056 PWs) bands (ev): -66.7753 -41.1089 -40.8810 -40.8543 -18.1676 -17.9721 -11.5500 -10.7408 -9.9341 -9.0994 -7.7625 -7.4329 -6.4424 -3.6992 -3.2033 -2.0977 -1.7860 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.2864 0.0000 ( 14115 PWs) bands (ev): -66.7892 -40.9698 -40.9090 -40.8264 -18.9667 -18.2849 -10.8465 -9.7507 -9.5934 -9.1089 -7.9016 -6.9817 -6.7239 -4.0033 -3.4731 -3.2671 -1.7837 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.3819 0.0000 ( 14110 PWs) bands (ev): -66.7812 -41.0323 -40.8929 -40.8613 -18.5338 -18.1062 -11.0337 -10.2836 -9.6549 -9.2127 -8.1643 -7.2807 -6.6844 -3.8568 -3.4003 -2.9390 -1.5531 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.4774 0.0000 ( 14067 PWs) bands (ev): -66.7753 -41.0764 -40.8879 -40.8811 -18.1812 -17.9612 -11.2267 -10.8070 -9.7558 -9.1318 -8.2880 -7.6443 -6.4362 -3.7367 -3.1662 -2.5928 -1.5247 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.5728 0.0000 ( 14068 PWs) bands (ev): -66.7731 -41.0923 -40.8979 -40.8768 -18.0425 -17.9045 -11.2962 -10.9970 -9.8748 -9.0618 -8.2851 -7.8181 -6.2594 -3.8205 -2.9206 -2.4374 -1.5613 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 0.0000 0.0000 0.0000 0.0000 k = 0.2480 0.4296 0.0000 ( 14081 PWs) bands (ev): -66.7753 -41.0548 -40.9102 -40.8811 -18.1880 -17.9558 -11.0313 -10.8375 -9.5361 -9.1567 -8.8356 -7.5696 -6.4592 -3.7734 -3.1387 -2.8355 -1.3684 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 0.0000 0.0000 0.0000 0.0000 k = 0.2480 0.5251 0.0000 ( 14083 PWs) bands (ev): -66.7719 -41.0594 -40.9468 -40.8743 -17.9742 -17.8600 -11.1785 -10.9019 -9.7429 -9.1383 -8.9615 -7.8991 -6.1503 -4.0377 -2.7782 -2.6753 -1.2480 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 0.0000 0.0000 0.0000 0.0000 k = 0.3307 0.5728 0.0000 ( 14058 PWs) bands (ev): -66.7706 -41.0320 -40.9896 -40.8718 -17.8973 -17.8200 -11.3242 -10.5080 -9.9884 -9.4855 -8.8024 -8.0870 -5.9603 -4.2766 -2.8683 -2.4212 -1.1037 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.2104 ev ! total energy = -178.24162101 Ry estimated scf accuracy < 9.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -1902.78988579 Ry hartree contribution = 946.30279863 Ry xc contribution = -24.68594700 Ry ewald contribution = 802.93141315 Ry convergence has been achieved in 15 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000079 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000079 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 0.36422935 atom 3 type 2 force = 0.00000000 0.00000000 -0.36422935 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 -45.59203172 atom 3 type 2 force = -0.00000000 0.00000000 45.59203172 The local contribution to forces atom 1 type 1 force = 0.00000002 -0.00000001 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 45.22777939 atom 3 type 2 force = 0.00000000 -0.00000000 -45.22777939 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 atom 3 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 atom 3 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 0.00002218 atom 3 type 2 force = -0.00000000 0.00000000 -0.00002218 Total force = 0.000001 Total SCF correction = 0.000031 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.02 -0.00000004 0.00000000 -0.00000000 -0.01 0.00 -0.00 0.00000000 -0.00000004 0.00000000 0.00 -0.01 0.00 -0.00000000 0.00000000 -0.00000034 -0.00 0.00 -0.05 kinetic stress (kbar) 4777.97 -0.00 0.00 -0.00 4777.97 -0.00 0.00 -0.00 4821.95 local stress (kbar)-234427.39 -0.00 -0.00 -0.00-234427.39 0.00 -0.00 0.00 231527.80 nonloc. stress (kbar) 2940.21 -0.00 -0.00 -0.00 2940.21 -0.00 -0.00 -0.00 2963.40 hartree stress (kbar) 115261.84 0.00 0.00 0.00 115261.84 -0.00 0.00 -0.00-113145.89 exc-cor stress (kbar) -955.12 0.00 -0.00 0.00 -955.12 -0.00 -0.00 -0.00 -956.59 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) 112402.48 0.00 0.00 0.00 112402.48 0.00 0.00 0.00-125210.72 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 number of scf cycles = 9 number of bfgs steps = 8 enthalpy old = -178.2416209882 Ry enthalpy new = -178.2416210136 Ry CASE: enthalpy_new < enthalpy_old small trust_radius: resetting bfgs history new trust radius = 0.0000069193 bohr new conv_thr = 5.0E-12 Ry new unit-cell volume = 1185.96264 a.u.^3 ( 175.74153 Ang^3 ) density = 1.51246 g/cm^3 CELL_PARAMETERS (alat= 5.97229044) 1.007893945 -0.000000000 0.000000000 -0.503946972 0.872861760 0.000000000 0.000000000 0.000000000 6.328312872 ATOMIC_POSITIONS (crystal) Mo 0.3333333333 0.6666666667 0.5000000000 S 0.6666666667 0.3333333333 0.4218008154 S 0.6666666667 0.3333333333 0.5781991846 Writing output data file ./tmp/pwscf.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 25.99995, renormalised to 26.00000 total cpu time spent up to now is 53.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 1.0 total cpu time spent up to now is 54.0 secs total energy = -178.24162099 Ry estimated scf accuracy < 0.00000005 Ry iteration # 2 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.5 total cpu time spent up to now is 54.3 secs total energy = -178.24162101 Ry estimated scf accuracy < 0.00000013 Ry iteration # 3 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 1.2 total cpu time spent up to now is 54.5 secs total energy = -178.24162101 Ry estimated scf accuracy < 0.00000001 Ry iteration # 4 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.74E-11, avg # of iterations = 1.7 total cpu time spent up to now is 54.8 secs total energy = -178.24162101 Ry estimated scf accuracy < 3.7E-09 Ry iteration # 5 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.42E-11, avg # of iterations = 2.4 total cpu time spent up to now is 55.1 secs total energy = -178.24162101 Ry estimated scf accuracy < 1.3E-09 Ry iteration # 6 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.06E-12, avg # of iterations = 1.8 total cpu time spent up to now is 55.3 secs total energy = -178.24162101 Ry estimated scf accuracy < 8.0E-10 Ry iteration # 7 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.07E-12, avg # of iterations = 1.0 total cpu time spent up to now is 55.6 secs total energy = -178.24162101 Ry estimated scf accuracy < 7.2E-10 Ry iteration # 8 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 1.0 total cpu time spent up to now is 55.8 secs total energy = -178.24162101 Ry estimated scf accuracy < 4.7E-10 Ry iteration # 9 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.82E-12, avg # of iterations = 1.0 total cpu time spent up to now is 56.1 secs total energy = -178.24162101 Ry estimated scf accuracy < 5.6E-10 Ry iteration # 10 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.82E-12, avg # of iterations = 1.0 total cpu time spent up to now is 56.3 secs total energy = -178.24162101 Ry estimated scf accuracy < 5.5E-10 Ry iteration # 11 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.82E-12, avg # of iterations = 1.0 total cpu time spent up to now is 56.6 secs total energy = -178.24162101 Ry estimated scf accuracy < 4.9E-10 Ry iteration # 12 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.82E-12, avg # of iterations = 1.1 total cpu time spent up to now is 56.8 secs total energy = -178.24162101 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 13 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.32E-13, avg # of iterations = 1.8 total cpu time spent up to now is 57.1 secs total energy = -178.24162101 Ry estimated scf accuracy < 3.8E-11 Ry iteration # 14 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.45E-13, avg # of iterations = 3.1 total cpu time spent up to now is 57.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14237 PWs) bands (ev): -66.8123 -40.9552 -40.7552 -40.7552 -20.0141 -18.7150 -11.5323 -8.5470 -8.5470 -7.7040 -7.4380 -7.4380 -5.9388 -3.1769 -3.1769 -2.9424 -2.9424 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0955 0.0000 ( 14177 PWs) bands (ev): -66.8098 -40.9502 -40.7805 -40.7610 -19.9124 -18.6733 -11.4156 -8.7745 -8.4401 -8.1942 -7.6007 -7.1053 -5.9912 -3.3103 -3.2164 -3.0567 -2.9996 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1909 0.0000 ( 14159 PWs) bands (ev): -66.8031 -40.9367 -40.8490 -40.7767 -19.6233 -18.5549 -11.1221 -9.2971 -8.8390 -8.1421 -7.9843 -7.0155 -6.2261 -3.6427 -3.3645 -3.3235 -2.5930 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2864 0.0000 ( 14147 PWs) bands (ev): -66.7938 -40.9414 -40.9182 -40.7980 -19.1958 -18.3811 -10.9121 -9.7417 -9.4943 -8.4150 -7.7243 -7.2585 -6.6550 -3.7677 -3.5904 -3.0410 -2.1721 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3819 0.0000 ( 14135 PWs) bands (ev): -66.7846 -41.0325 -40.8997 -40.8192 -18.7170 -18.1902 -11.1577 -10.0993 -9.8279 -8.7778 -7.5554 -7.3057 -6.9013 -3.7366 -3.6055 -2.5516 -1.8650 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4774 0.0000 ( 14070 PWs) bands (ev): -66.7778 -41.0983 -40.8861 -40.8347 -18.3197 -18.0370 -11.5299 -10.5413 -9.9187 -9.0135 -7.7441 -7.0145 -6.7319 -3.7417 -3.3457 -2.1865 -1.6966 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000-0.5728 0.0000 ( 13982 PWs) bands (ev): -66.7753 -41.1222 -40.8811 -40.8403 -18.1607 -17.9775 -11.6880 -10.7047 -9.9918 -9.0947 -7.8046 -6.9152 -6.5663 -3.7145 -3.2020 -2.0668 -1.6451 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.1432 0.0000 ( 14181 PWs) bands (ev): -66.8052 -40.9410 -40.8261 -40.7730 -19.7169 -18.5931 -11.2068 -9.1425 -8.6224 -8.2458 -7.9784 -6.9147 -6.1357 -3.5470 -3.4503 -3.2591 -2.6679 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.2387 0.0000 ( 14138 PWs) bands (ev): -66.7972 -40.9250 -40.9033 -40.7948 -19.3576 -18.4460 -10.9237 -9.6114 -9.1647 -8.5186 -7.9356 -6.9442 -6.4809 -3.8356 -3.4786 -3.3733 -2.2070 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.3341 0.0000 ( 14125 PWs) bands (ev): -66.7880 -40.9910 -40.9065 -40.8200 -18.9010 -18.2606 -10.9505 -9.8135 -9.7856 -8.8769 -7.6856 -7.2354 -6.7827 -3.8991 -3.5272 -2.9759 -1.8457 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.4296 0.0000 ( 14102 PWs) bands (ev): -66.7799 -41.0660 -40.8904 -40.8418 -18.4550 -18.0833 -11.2919 -10.3998 -9.8133 -9.0432 -7.5618 -7.5603 -6.6829 -3.7720 -3.4217 -2.4928 -1.6980 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.5251 0.0000 ( 14056 PWs) bands (ev): -66.7753 -41.1089 -40.8811 -40.8543 -18.1676 -17.9721 -11.5500 -10.7408 -9.9341 -9.0994 -7.7625 -7.4329 -6.4424 -3.6992 -3.2033 -2.0977 -1.7860 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.2864 0.0000 ( 14115 PWs) bands (ev): -66.7892 -40.9698 -40.9090 -40.8264 -18.9667 -18.2849 -10.8466 -9.7507 -9.5935 -9.1090 -7.9016 -6.9817 -6.7239 -4.0034 -3.4731 -3.2671 -1.7838 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.3819 0.0000 ( 14110 PWs) bands (ev): -66.7812 -41.0323 -40.8929 -40.8613 -18.5339 -18.1063 -11.0338 -10.2836 -9.6549 -9.2127 -8.1643 -7.2807 -6.6844 -3.8569 -3.4004 -2.9390 -1.5532 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.4774 0.0000 ( 14067 PWs) bands (ev): -66.7753 -41.0765 -40.8880 -40.8811 -18.1813 -17.9613 -11.2268 -10.8070 -9.7558 -9.1318 -8.2881 -7.6443 -6.4362 -3.7367 -3.1662 -2.5928 -1.5247 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.5728 0.0000 ( 14068 PWs) bands (ev): -66.7732 -41.0924 -40.8979 -40.8768 -18.0425 -17.9045 -11.2963 -10.9970 -9.8748 -9.0618 -8.2851 -7.8181 -6.2594 -3.8205 -2.9206 -2.4374 -1.5614 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 0.0000 0.0000 0.0000 0.0000 k = 0.2480 0.4296 0.0000 ( 14081 PWs) bands (ev): -66.7753 -41.0548 -40.9102 -40.8811 -18.1880 -17.9558 -11.0314 -10.8376 -9.5361 -9.1567 -8.8356 -7.5696 -6.4593 -3.7734 -3.1387 -2.8355 -1.3684 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 0.0000 0.0000 0.0000 0.0000 k = 0.2480 0.5251 0.0000 ( 14083 PWs) bands (ev): -66.7719 -41.0594 -40.9469 -40.8743 -17.9742 -17.8600 -11.1786 -10.9020 -9.7429 -9.1383 -8.9616 -7.8991 -6.1503 -4.0377 -2.7783 -2.6753 -1.2480 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 0.0000 0.0000 0.0000 0.0000 k = 0.3307 0.5728 0.0000 ( 14058 PWs) bands (ev): -66.7707 -41.0320 -40.9897 -40.8718 -17.8973 -17.8200 -11.3242 -10.5080 -9.9884 -9.4855 -8.8024 -8.0870 -5.9604 -4.2767 -2.8683 -2.4212 -1.1037 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.2104 ev ! total energy = -178.24162101 Ry estimated scf accuracy < 3.5E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -1902.79357726 Ry hartree contribution = 946.30474928 Ry xc contribution = -24.68595455 Ry ewald contribution = 802.93316152 Ry convergence has been achieved in 14 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000109 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000109 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 0.36421827 atom 3 type 2 force = -0.00000000 0.00000000 -0.36421827 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 -45.59213323 atom 3 type 2 force = -0.00000000 0.00000000 45.59213323 The local contribution to forces atom 1 type 1 force = 0.00000002 -0.00000001 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 45.22790937 atom 3 type 2 force = 0.00000000 -0.00000000 -45.22790937 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 atom 3 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 atom 3 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 0.00000450 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000450 Total force = 0.000002 Total SCF correction = 0.000006 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.02 -0.00000003 0.00000000 0.00000000 -0.00 0.00 0.00 0.00000000 -0.00000003 0.00000000 0.00 -0.00 0.00 0.00000000 0.00000000 -0.00000031 0.00 0.00 -0.05 kinetic stress (kbar) 4777.98 -0.00 -0.00 -0.00 4777.98 0.00 0.00 0.00 4821.96 local stress (kbar)-234428.33 -0.00 -0.00 -0.00-234428.33 -0.00 -0.00 -0.00 231528.75 nonloc. stress (kbar) 2940.22 -0.00 0.00 -0.00 2940.22 0.00 -0.00 0.00 2963.40 hartree stress (kbar) 115262.31 0.00 0.00 0.00 115262.31 0.00 0.00 0.00-113146.36 exc-cor stress (kbar) -955.12 0.00 -0.00 0.00 -955.12 -0.00 -0.00 -0.00 -956.59 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) 112402.93 0.00 0.00 0.00 112402.93 -0.00 0.00 -0.00-125211.21 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 number of scf cycles = 10 number of bfgs steps = 9 enthalpy old = -178.2416210136 Ry enthalpy new = -178.2416210138 Ry CASE: enthalpy_new < enthalpy_old Message from routine bfgs: history already reset at previous step: stopping small trust_radius: resetting bfgs history new trust radius = 0.0000051221 bohr new conv_thr = 5.0E-12 Ry new unit-cell volume = 1185.96087 a.u.^3 ( 175.74127 Ang^3 ) density = 1.51246 g/cm^3 CELL_PARAMETERS (alat= 5.97229044) 1.007893195 -0.000000000 0.000000000 -0.503946598 0.872861111 0.000000000 0.000000000 0.000000000 6.328312872 ATOMIC_POSITIONS (crystal) Mo 0.3333333333 0.6666666667 0.5000000000 S 0.6666666667 0.3333333333 0.4218007865 S 0.6666666667 0.3333333333 0.5781992135 Writing output data file ./tmp/pwscf.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 25.99996, renormalised to 26.00000 total cpu time spent up to now is 57.7 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 1.0 total cpu time spent up to now is 58.2 secs total energy = -178.24162100 Ry estimated scf accuracy < 0.00000002 Ry iteration # 2 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.00E-11, avg # of iterations = 3.0 total cpu time spent up to now is 58.5 secs total energy = -178.24162101 Ry estimated scf accuracy < 0.00000006 Ry iteration # 3 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.00E-11, avg # of iterations = 1.5 total cpu time spent up to now is 58.7 secs total energy = -178.24162101 Ry estimated scf accuracy < 8.0E-09 Ry iteration # 4 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.10E-11, avg # of iterations = 1.1 total cpu time spent up to now is 59.0 secs total energy = -178.24162101 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 5 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.88E-12, avg # of iterations = 2.3 total cpu time spent up to now is 59.2 secs total energy = -178.24162101 Ry estimated scf accuracy < 6.6E-10 Ry iteration # 6 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.53E-12, avg # of iterations = 2.1 total cpu time spent up to now is 59.5 secs total energy = -178.24162101 Ry estimated scf accuracy < 3.1E-10 Ry iteration # 7 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.19E-12, avg # of iterations = 1.1 total cpu time spent up to now is 59.8 secs total energy = -178.24162101 Ry estimated scf accuracy < 3.1E-10 Ry iteration # 8 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.19E-12, avg # of iterations = 1.0 total cpu time spent up to now is 60.0 secs total energy = -178.24162101 Ry estimated scf accuracy < 3.2E-10 Ry iteration # 9 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.19E-12, avg # of iterations = 1.0 total cpu time spent up to now is 60.2 secs total energy = -178.24162101 Ry estimated scf accuracy < 3.1E-10 Ry iteration # 10 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.19E-12, avg # of iterations = 1.0 total cpu time spent up to now is 60.5 secs total energy = -178.24162101 Ry estimated scf accuracy < 2.1E-10 Ry iteration # 11 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.08E-13, avg # of iterations = 2.0 total cpu time spent up to now is 60.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14237 PWs) bands (ev): -66.8123 -40.9552 -40.7553 -40.7553 -20.0141 -18.7150 -11.5323 -8.5470 -8.5470 -7.7040 -7.4380 -7.4380 -5.9389 -3.1769 -3.1769 -2.9424 -2.9424 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0955 0.0000 ( 14177 PWs) bands (ev): -66.8098 -40.9503 -40.7805 -40.7610 -19.9124 -18.6733 -11.4156 -8.7745 -8.4401 -8.1942 -7.6007 -7.1053 -5.9913 -3.3103 -3.2164 -3.0567 -2.9996 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1909 0.0000 ( 14159 PWs) bands (ev): -66.8031 -40.9368 -40.8490 -40.7767 -19.6233 -18.5549 -11.1221 -9.2971 -8.8390 -8.1421 -7.9843 -7.0155 -6.2261 -3.6427 -3.3645 -3.3235 -2.5930 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2864 0.0000 ( 14147 PWs) bands (ev): -66.7938 -40.9414 -40.9183 -40.7980 -19.1958 -18.3811 -10.9121 -9.7417 -9.4943 -8.4150 -7.7243 -7.2585 -6.6550 -3.7677 -3.5904 -3.0411 -2.1721 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3819 0.0000 ( 14135 PWs) bands (ev): -66.7846 -41.0325 -40.8997 -40.8192 -18.7170 -18.1902 -11.1577 -10.0993 -9.8279 -8.7778 -7.5554 -7.3057 -6.9013 -3.7366 -3.6055 -2.5516 -1.8650 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4774 0.0000 ( 14070 PWs) bands (ev): -66.7778 -41.0983 -40.8861 -40.8347 -18.3197 -18.0370 -11.5299 -10.5413 -9.9187 -9.0135 -7.7441 -7.0145 -6.7320 -3.7417 -3.3457 -2.1865 -1.6966 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000-0.5728 0.0000 ( 13982 PWs) bands (ev): -66.7753 -41.1222 -40.8811 -40.8403 -18.1607 -17.9775 -11.6880 -10.7047 -9.9918 -9.0947 -7.8046 -6.9152 -6.5663 -3.7145 -3.2020 -2.0668 -1.6451 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.1432 0.0000 ( 14181 PWs) bands (ev): -66.8052 -40.9410 -40.8261 -40.7730 -19.7169 -18.5931 -11.2068 -9.1425 -8.6224 -8.2458 -7.9784 -6.9147 -6.1357 -3.5470 -3.4503 -3.2591 -2.6679 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.2387 0.0000 ( 14138 PWs) bands (ev): -66.7972 -40.9250 -40.9033 -40.7948 -19.3576 -18.4460 -10.9237 -9.6114 -9.1647 -8.5186 -7.9356 -6.9443 -6.4809 -3.8356 -3.4786 -3.3733 -2.2070 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.3342 0.0000 ( 14125 PWs) bands (ev): -66.7880 -40.9910 -40.9065 -40.8200 -18.9010 -18.2606 -10.9505 -9.8136 -9.7856 -8.8769 -7.6857 -7.2354 -6.7827 -3.8991 -3.5272 -2.9759 -1.8457 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.4296 0.0000 ( 14102 PWs) bands (ev): -66.7800 -41.0660 -40.8904 -40.8418 -18.4551 -18.0833 -11.2919 -10.3998 -9.8133 -9.0432 -7.5618 -7.5604 -6.6829 -3.7721 -3.4217 -2.4928 -1.6980 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.5251 0.0000 ( 14056 PWs) bands (ev): -66.7753 -41.1089 -40.8811 -40.8543 -18.1676 -17.9721 -11.5501 -10.7408 -9.9341 -9.0994 -7.7625 -7.4329 -6.4424 -3.6992 -3.2033 -2.0977 -1.7860 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.2864 0.0000 ( 14115 PWs) bands (ev): -66.7892 -40.9698 -40.9090 -40.8264 -18.9667 -18.2849 -10.8466 -9.7507 -9.5935 -9.1090 -7.9016 -6.9817 -6.7239 -4.0034 -3.4731 -3.2671 -1.7838 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.3819 0.0000 ( 14110 PWs) bands (ev): -66.7812 -41.0323 -40.8929 -40.8613 -18.5339 -18.1063 -11.0338 -10.2836 -9.6549 -9.2127 -8.1643 -7.2807 -6.6844 -3.8569 -3.4004 -2.9390 -1.5532 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.4774 0.0000 ( 14067 PWs) bands (ev): -66.7753 -41.0765 -40.8880 -40.8811 -18.1813 -17.9613 -11.2268 -10.8070 -9.7558 -9.1318 -8.2881 -7.6443 -6.4362 -3.7367 -3.1662 -2.5928 -1.5247 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.5728 0.0000 ( 14068 PWs) bands (ev): -66.7732 -41.0924 -40.8979 -40.8768 -18.0425 -17.9046 -11.2963 -10.9970 -9.8748 -9.0618 -8.2851 -7.8181 -6.2594 -3.8205 -2.9206 -2.4374 -1.5614 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 0.0000 0.0000 0.0000 0.0000 k = 0.2480 0.4296 0.0000 ( 14081 PWs) bands (ev): -66.7753 -41.0548 -40.9103 -40.8811 -18.1880 -17.9558 -11.0314 -10.8376 -9.5361 -9.1567 -8.8356 -7.5696 -6.4593 -3.7734 -3.1387 -2.8355 -1.3684 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 0.0000 0.0000 0.0000 0.0000 k = 0.2480 0.5251 0.0000 ( 14083 PWs) bands (ev): -66.7719 -41.0594 -40.9469 -40.8743 -17.9742 -17.8600 -11.1786 -10.9020 -9.7429 -9.1383 -8.9616 -7.8992 -6.1503 -4.0377 -2.7783 -2.6753 -1.2480 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 0.0000 0.0000 0.0000 0.0000 k = 0.3307 0.5728 0.0000 ( 14058 PWs) bands (ev): -66.7707 -41.0320 -40.9897 -40.8718 -17.8973 -17.8200 -11.3243 -10.5080 -9.9885 -9.4855 -8.8024 -8.0871 -5.9604 -4.2767 -2.8684 -2.4212 -1.1037 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.2104 ev ! total energy = -178.24162101 Ry estimated scf accuracy < 3.3E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -1902.79612983 Ry hartree contribution = 946.30605710 Ry xc contribution = -24.68595791 Ry ewald contribution = 802.93440962 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 -0.00000113 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000113 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 0.36421573 atom 3 type 2 force = -0.00000000 -0.00000000 -0.36421573 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 -45.59220970 atom 3 type 2 force = -0.00000000 0.00000000 45.59220970 The local contribution to forces atom 1 type 1 force = 0.00000002 -0.00000001 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 45.22799352 atom 3 type 2 force = 0.00000000 -0.00000000 -45.22799352 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 atom 3 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 atom 3 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 -0.00000068 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000068 Total force = 0.000002 Total SCF correction = 0.000001 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.02 -0.00000003 0.00000000 0.00000000 -0.00 0.00 0.00 0.00000000 -0.00000003 -0.00000000 0.00 -0.00 -0.00 0.00000000 0.00000000 -0.00000031 0.00 0.00 -0.05 kinetic stress (kbar) 4777.99 -0.00 0.00 -0.00 4777.99 0.00 -0.00 0.00 4821.97 local stress (kbar)-234429.00 -0.00 -0.00 -0.00-234429.00 -0.00 -0.00 -0.00 231529.43 nonloc. stress (kbar) 2940.22 -0.00 0.00 -0.00 2940.22 0.00 0.00 0.00 2963.41 hartree stress (kbar) 115262.65 0.00 0.00 0.00 115262.65 -0.00 0.00 -0.00-113146.70 exc-cor stress (kbar) -955.12 0.00 0.00 0.00 -955.12 0.00 0.00 0.00 -956.60 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) 112403.26 0.00 -0.00 0.00 112403.26 -0.00 -0.00 -0.00-125211.56 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 Message from routine bfgs: history already reset at previous step: stopping bfgs converged in 11 scf cycles and 10 bfgs steps (criteria: energy < 1.0E-08 Ry, force < 1.0E-06Ry/Bohr, cell < 1.0E-02kbar) End of BFGS Geometry Optimization Final enthalpy = -178.2416210138 Ry File ./tmp/pwscf.bfgs deleted, as requested Begin final coordinates new unit-cell volume = 1185.96087 a.u.^3 ( 175.74127 Ang^3 ) density = 1.51246 g/cm^3 CELL_PARAMETERS (alat= 5.97229044) 1.007893195 -0.000000000 0.000000000 -0.503946598 0.872861111 0.000000000 0.000000000 0.000000000 6.328312872 ATOMIC_POSITIONS (crystal) Mo 0.3333333333 0.6666666667 0.5000000000 S 0.6666666667 0.3333333333 0.4218007865 S 0.6666666667 0.3333333333 0.5781992135 End final coordinates Writing output data file ./tmp/pwscf.save/ Final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 17 5 2481 2481 373 Max 18 18 6 2498 2498 405 Sum 805 805 235 114623 114623 17977 bravais-lattice index = 4 lattice parameter (alat) = 5.9723 a.u. unit-cell volume = 1185.9609 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 17 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 5.0E-12 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.972290 celldm(2)= 0.000000 celldm(3)= 6.328313 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.007893 -0.000000 0.000000 ) a(2) = ( -0.503947 0.872861 0.000000 ) a(3) = ( 0.000000 0.000000 6.328313 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.992169 0.572829 0.000000 ) b(2) = ( 0.000000 1.145658 0.000000 ) b(3) = ( 0.000000 0.000000 0.158020 ) PseudoPot. # 1 for Mo read from file: /opt/bin/sg15/Mo_ONCV_PBE_sr.upf MD5 check sum: f6cd2699259e285988a5451c48631988 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1526 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for S read from file: /opt/bin/sg15/S_ONCV_PBE_sr.upf MD5 check sum: 349606e8212f885553119adf97947dd6 Pseudo is Norm-conserving, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1146 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) S 6.00 32.06500 S ( 1.00) 12 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 = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) ( 1 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 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group D_3h (-62m) there are 6 classes the character table: E 2C3 3C2 s_h 2S3 3s_v A'_1 1.00 1.00 1.00 1.00 1.00 1.00 A'_2 1.00 1.00 -1.00 1.00 1.00 -1.00 E' 2.00 -1.00 0.00 2.00 -1.00 0.00 A''1 1.00 1.00 1.00 -1.00 -1.00 -1.00 A''2 1.00 1.00 -1.00 -1.00 -1.00 1.00 E'' 2.00 -1.00 0.00 -2.00 1.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] 3C2 2 6 5 180 deg rotation - cart. axis [0,1,0] s_h 7 inv. 180 deg rotation - cart. axis [0,0,1] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] 3s_v 8 11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes site n. atom positions (alat units) 1 Mo tau( 1) = ( -0.0000000 0.5819074 3.1641564 ) 2 S tau( 2) = ( 0.5039466 0.2909537 2.6692873 ) 3 S tau( 3) = ( 0.5039466 0.2909537 3.6590255 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Mo tau( 1) = ( 0.3333333 0.6666667 0.5000000 ) 2 S tau( 2) = ( 0.6666667 0.3333333 0.4218008 ) 3 S tau( 3) = ( 0.6666667 0.3333333 0.5781992 ) number of k points= 19 (tetrahedron method) cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0954715 0.0000000), wk = 0.0833333 k( 3) = ( 0.0000000 0.1909429 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2864144 0.0000000), wk = 0.0833333 k( 5) = ( 0.0000000 0.3818859 0.0000000), wk = 0.0833333 k( 6) = ( 0.0000000 0.4773573 0.0000000), wk = 0.0833333 k( 7) = ( -0.0000000 -0.5728288 0.0000000), wk = 0.0416667 k( 8) = ( 0.0826807 0.1432072 0.0000000), wk = 0.0833333 k( 9) = ( 0.0826807 0.2386787 0.0000000), wk = 0.1666667 k( 10) = ( 0.0826807 0.3341501 0.0000000), wk = 0.1666667 k( 11) = ( 0.0826807 0.4296216 0.0000000), wk = 0.1666667 k( 12) = ( 0.0826807 0.5250931 0.0000000), wk = 0.1666667 k( 13) = ( 0.1653614 0.2864144 0.0000000), wk = 0.0833333 k( 14) = ( 0.1653614 0.3818859 0.0000000), wk = 0.1666667 k( 15) = ( 0.1653614 0.4773573 0.0000000), wk = 0.1666667 k( 16) = ( 0.1653614 0.5728288 0.0000000), wk = 0.0833333 k( 17) = ( 0.2480422 0.4296216 0.0000000), wk = 0.0833333 k( 18) = ( 0.2480422 0.5250931 0.0000000), wk = 0.1666667 k( 19) = ( 0.3307229 0.5728288 0.0000000), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( -0.0000000 0.0833333 0.0000000), wk = 0.0833333 k( 3) = ( -0.0000000 0.1666667 0.0000000), wk = 0.0833333 k( 4) = ( -0.0000000 0.2500000 0.0000000), wk = 0.0833333 k( 5) = ( -0.0000000 0.3333333 0.0000000), wk = 0.0833333 k( 6) = ( -0.0000000 0.4166667 0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0833333 k( 9) = ( 0.0833333 0.1666667 0.0000000), wk = 0.1666667 k( 10) = ( 0.0833333 0.2500000 0.0000000), wk = 0.1666667 k( 11) = ( 0.0833333 0.3333333 0.0000000), wk = 0.1666667 k( 12) = ( 0.0833333 0.4166667 0.0000000), wk = 0.1666667 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0833333 k( 14) = ( 0.1666667 0.2500000 0.0000000), wk = 0.1666667 k( 15) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1666667 k( 16) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0833333 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 18) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1666667 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778 Dense grid: 114623 G-vectors FFT dimensions: ( 36, 36, 216) Dynamical RAM for wfc: 0.08 MB Dynamical RAM for wfc (w. buffer): 1.61 MB Dynamical RAM for str. fact: 0.08 MB Dynamical RAM for local pot: 0.04 MB Dynamical RAM for nlocal pot: 0.16 MB Dynamical RAM for qrad: 5.74 MB Dynamical RAM for rho,v,vnew: 0.26 MB Dynamical RAM for rhoin: 0.09 MB Dynamical RAM for rho*nmix: 0.61 MB Dynamical RAM for G-vectors: 0.16 MB Dynamical RAM for h,s,v(r/c): 0.05 MB Dynamical RAM for : 0.01 MB Dynamical RAM for psi: 0.16 MB Dynamical RAM for hpsi: 0.16 MB Dynamical RAM for wfcinit/wfcrot: 0.18 MB Estimated static dynamical RAM per process > 9.11 MB Estimated max dynamical RAM per process > 9.49 MB Estimated total dynamical RAM > 436.70 MB ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D The code is running with the 2D cutoff Please refer to: Sohier, T., Calandra, M., & Mauri, F. (2017), Density functional perturbation theory for gated two-dimensional heterostructu res: Theoretical developments and application to flexural phonons in graphene. Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448 ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D Initial potential from superposition of free atoms starting charge 25.99895, renormalised to 26.00000 negative rho (up, down): 1.682E-06 0.000E+00 Starting wfcs are 18 randomized atomic wfcs total cpu time spent up to now is 61.2 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 14.7 negative rho (up, down): 1.077E-06 0.000E+00 total cpu time spent up to now is 62.4 secs total energy = -178.23006952 Ry estimated scf accuracy < 0.11879942 Ry iteration # 2 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 2.0 negative rho (up, down): 5.839E-07 0.000E+00 total cpu time spent up to now is 62.6 secs total energy = -178.23666295 Ry estimated scf accuracy < 0.03522535 Ry iteration # 3 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.0 negative rho (up, down): 1.377E-07 0.000E+00 total cpu time spent up to now is 62.9 secs total energy = -178.24031860 Ry estimated scf accuracy < 0.01230186 Ry iteration # 4 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.73E-05, avg # of iterations = 2.0 total cpu time spent up to now is 63.2 secs total energy = -178.24149594 Ry estimated scf accuracy < 0.00179547 Ry iteration # 5 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 1.6 total cpu time spent up to now is 63.4 secs total energy = -178.24161324 Ry estimated scf accuracy < 0.00003378 Ry iteration # 6 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 3.9 total cpu time spent up to now is 63.8 secs total energy = -178.24162508 Ry estimated scf accuracy < 0.00001072 Ry iteration # 7 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 64.1 secs total energy = -178.24162617 Ry estimated scf accuracy < 0.00000385 Ry iteration # 8 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 64.4 secs total energy = -178.24162701 Ry estimated scf accuracy < 0.00000070 Ry iteration # 9 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 64.6 secs total energy = -178.24162706 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 3.4 total cpu time spent up to now is 65.0 secs total energy = -178.24162707 Ry estimated scf accuracy < 6.9E-09 Ry iteration # 11 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.64E-11, avg # of iterations = 2.3 total cpu time spent up to now is 65.3 secs total energy = -178.24162707 Ry estimated scf accuracy < 4.2E-09 Ry iteration # 12 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 1.5 total cpu time spent up to now is 65.5 secs total energy = -178.24162707 Ry estimated scf accuracy < 1.8E-10 Ry iteration # 13 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.08E-13, avg # of iterations = 3.4 total cpu time spent up to now is 65.8 secs total energy = -178.24162707 Ry estimated scf accuracy < 6.9E-11 Ry iteration # 14 ecut= 80.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.67E-13, avg # of iterations = 2.7 total cpu time spent up to now is 66.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14405 PWs) bands (ev): -66.8123 -40.9552 -40.7552 -40.7552 -20.0141 -18.7150 -11.5323 -8.5470 -8.5470 -7.7040 -7.4380 -7.4380 -5.9389 -3.1769 -3.1769 -2.9424 -2.9424 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0955 0.0000 ( 14393 PWs) bands (ev): -66.8098 -40.9502 -40.7805 -40.7610 -19.9124 -18.6733 -11.4156 -8.7745 -8.4401 -8.1942 -7.6007 -7.1053 -5.9913 -3.3103 -3.2164 -3.0567 -2.9996 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1909 0.0000 ( 14381 PWs) bands (ev): -66.8031 -40.9367 -40.8490 -40.7767 -19.6233 -18.5549 -11.1221 -9.2971 -8.8390 -8.1421 -7.9843 -7.0155 -6.2261 -3.6427 -3.3645 -3.3235 -2.5931 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2864 0.0000 ( 14361 PWs) bands (ev): -66.7938 -40.9414 -40.9182 -40.7980 -19.1958 -18.3811 -10.9121 -9.7417 -9.4943 -8.4150 -7.7243 -7.2585 -6.6550 -3.7677 -3.5905 -3.0411 -2.1722 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3819 0.0000 ( 14357 PWs) bands (ev): -66.7846 -41.0325 -40.8997 -40.8192 -18.7170 -18.1902 -11.1577 -10.0993 -9.8279 -8.7778 -7.5554 -7.3056 -6.9013 -3.7366 -3.6055 -2.5516 -1.8650 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4774 0.0000 ( 14341 PWs) bands (ev): -66.7778 -41.0983 -40.8861 -40.8347 -18.3197 -18.0370 -11.5299 -10.5413 -9.9187 -9.0135 -7.7441 -7.0145 -6.7320 -3.7417 -3.3457 -2.1866 -1.6966 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 0.0000 0.0000 0.0000 0.0000 k =-0.0000-0.5728 0.0000 ( 14306 PWs) bands (ev): -66.7753 -41.1222 -40.8811 -40.8403 -18.1607 -17.9775 -11.6880 -10.7047 -9.9918 -9.0947 -7.8046 -6.9151 -6.5663 -3.7145 -3.2019 -2.0669 -1.6451 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.1432 0.0000 ( 14367 PWs) bands (ev): -66.8052 -40.9410 -40.8261 -40.7730 -19.7169 -18.5931 -11.2068 -9.1425 -8.6224 -8.2458 -7.9784 -6.9147 -6.1357 -3.5470 -3.4503 -3.2591 -2.6679 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.2387 0.0000 ( 14372 PWs) bands (ev): -66.7972 -40.9250 -40.9033 -40.7948 -19.3576 -18.4460 -10.9237 -9.6114 -9.1647 -8.5186 -7.9356 -6.9442 -6.4809 -3.8357 -3.4786 -3.3733 -2.2070 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.3342 0.0000 ( 14338 PWs) bands (ev): -66.7880 -40.9910 -40.9065 -40.8200 -18.9010 -18.2606 -10.9505 -9.8135 -9.7856 -8.8769 -7.6856 -7.2354 -6.7827 -3.8991 -3.5272 -2.9760 -1.8458 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.4296 0.0000 ( 14324 PWs) bands (ev): -66.7799 -41.0660 -40.8904 -40.8418 -18.4550 -18.0833 -11.2919 -10.3998 -9.8133 -9.0432 -7.5618 -7.5603 -6.6829 -3.7721 -3.4217 -2.4928 -1.6980 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 0.0000 0.0000 0.0000 0.0000 k = 0.0827 0.5251 0.0000 ( 14288 PWs) bands (ev): -66.7753 -41.1089 -40.8811 -40.8543 -18.1676 -17.9721 -11.5501 -10.7408 -9.9341 -9.0994 -7.7625 -7.4329 -6.4424 -3.6992 -3.2033 -2.0977 -1.7861 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.2864 0.0000 ( 14359 PWs) bands (ev): -66.7892 -40.9698 -40.9090 -40.8264 -18.9667 -18.2849 -10.8466 -9.7507 -9.5935 -9.1090 -7.9016 -6.9817 -6.7239 -4.0034 -3.4731 -3.2671 -1.7838 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.3819 0.0000 ( 14337 PWs) bands (ev): -66.7812 -41.0323 -40.8929 -40.8613 -18.5339 -18.1062 -11.0338 -10.2836 -9.6549 -9.2127 -8.1643 -7.2807 -6.6844 -3.8569 -3.4004 -2.9391 -1.5532 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.4774 0.0000 ( 14300 PWs) bands (ev): -66.7753 -41.0765 -40.8880 -40.8811 -18.1813 -17.9613 -11.2268 -10.8070 -9.7558 -9.1318 -8.2881 -7.6443 -6.4362 -3.7367 -3.1662 -2.5928 -1.5247 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 0.0000 0.0000 0.0000 0.0000 k = 0.1654 0.5728 0.0000 ( 14266 PWs) bands (ev): -66.7732 -41.0924 -40.8979 -40.8768 -18.0425 -17.9045 -11.2963 -10.9970 -9.8748 -9.0618 -8.2851 -7.8181 -6.2594 -3.8205 -2.9206 -2.4375 -1.5614 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 0.0000 0.0000 0.0000 0.0000 k = 0.2480 0.4296 0.0000 ( 14303 PWs) bands (ev): -66.7753 -41.0548 -40.9102 -40.8811 -18.1880 -17.9558 -11.0314 -10.8376 -9.5361 -9.1567 -8.8356 -7.5696 -6.4593 -3.7734 -3.1387 -2.8355 -1.3684 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 0.0000 0.0000 0.0000 0.0000 k = 0.2480 0.5251 0.0000 ( 14270 PWs) bands (ev): -66.7719 -41.0594 -40.9469 -40.8743 -17.9742 -17.8600 -11.1786 -10.9020 -9.7429 -9.1383 -8.9616 -7.8992 -6.1503 -4.0377 -2.7783 -2.6753 -1.2480 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 0.0000 0.0000 0.0000 0.0000 k = 0.3307 0.5728 0.0000 ( 14304 PWs) bands (ev): -66.7707 -41.0320 -40.9897 -40.8718 -17.8973 -17.8200 -11.3242 -10.5080 -9.9884 -9.4855 -8.8024 -8.0870 -5.9604 -4.2767 -2.8684 -2.4212 -1.1036 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.2104 ev ! total energy = -178.24162707 Ry estimated scf accuracy < 2.1E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -1902.79617479 Ry hartree contribution = 946.30609434 Ry xc contribution = -24.68595625 Ry ewald contribution = 802.93440962 Ry convergence has been achieved in 14 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000354 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000354 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 0.36414360 atom 3 type 2 force = 0.00000000 0.00000000 -0.36414360 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 -45.59220970 atom 3 type 2 force = -0.00000000 0.00000000 45.59220970 The local contribution to forces atom 1 type 1 force = 0.00000002 -0.00000001 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 45.22806987 atom 3 type 2 force = 0.00000000 -0.00000000 -45.22806987 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 atom 3 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 atom 3 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 -0.00000023 atom 3 type 2 force = -0.00000000 0.00000000 0.00000023 Total force = 0.000005 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.02 -0.00000002 0.00000000 -0.00000000 -0.00 0.00 -0.00 0.00000000 -0.00000002 0.00000000 0.00 -0.00 0.00 -0.00000000 0.00000000 -0.00000031 -0.00 0.00 -0.05 kinetic stress (kbar) 4777.99 -0.00 -0.00 -0.00 4777.99 -0.00 -0.00 -0.00 4821.97 local stress (kbar)-234429.01 -0.00 -0.00 -0.00-234429.01 0.00 -0.00 0.00 231529.44 nonloc. stress (kbar) 2940.22 -0.00 0.00 -0.00 2940.22 0.00 0.00 0.00 2963.41 hartree stress (kbar) 115262.66 0.00 -0.00 0.00 115262.66 -0.00 -0.00 -0.00-113146.71 exc-cor stress (kbar) -955.12 0.00 0.00 0.00 -955.12 0.00 0.00 0.00 -956.60 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) 112403.26 0.00 0.00 0.00 112403.26 0.00 0.00 0.00-125211.56 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 Writing output data file ./tmp/pwscf.save/ init_run : 0.44s CPU 0.48s WALL ( 2 calls) electrons : 60.36s CPU 62.52s WALL ( 12 calls) update_pot : 1.13s CPU 1.14s WALL ( 10 calls) forces : 0.60s CPU 0.60s WALL ( 12 calls) stress : 1.33s CPU 1.34s WALL ( 12 calls) Called by init_run: wfcinit : 0.22s CPU 0.25s WALL ( 2 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 38 calls) wfcinit:wfcr : 0.21s CPU 0.22s WALL ( 38 calls) potinit : 0.08s CPU 0.09s WALL ( 2 calls) hinit0 : 0.08s CPU 0.10s WALL ( 2 calls) Called by electrons: c_bands : 48.61s CPU 49.70s WALL ( 210 calls) sum_band : 10.66s CPU 10.74s WALL ( 210 calls) v_of_rho : 0.84s CPU 0.87s WALL ( 219 calls) v_h : 0.06s CPU 0.06s WALL ( 219 calls) v_xc : 0.77s CPU 0.81s WALL ( 219 calls) mix_rho : 0.23s CPU 0.24s WALL ( 210 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.90s WALL ( 8474 calls) cegterg : 46.17s CPU 46.74s WALL ( 3990 calls) Called by sum_band: sum_band:wei : 1.92s CPU 1.94s WALL ( 210 calls) sum_band:loo : 8.53s CPU 8.59s WALL ( 210 calls) sum_band:buf : 0.01s CPU 0.08s WALL ( 3990 calls) sum_band:ini : 0.05s CPU 0.41s WALL ( 3990 calls) Called by *egterg: cdiaghg : 1.05s CPU 4.58s WALL ( 13045 calls) cegterg:over : 0.98s CPU 1.15s WALL ( 9302 calls) cegterg:upda : 0.12s CPU 0.29s WALL ( 9302 calls) cegterg:last : 0.16s CPU 0.34s WALL ( 7575 calls) h_psi : 43.05s CPU 39.71s WALL ( 13330 calls) g_psi : 0.03s CPU 0.10s WALL ( 9302 calls) Called by h_psi: h_psi:calbec : 0.98s CPU 0.96s WALL ( 13330 calls) vloc_psi : 42.03s CPU 38.22s WALL ( 13330 calls) add_vuspsi : 0.01s CPU 0.41s WALL ( 13330 calls) General routines calbec : 1.29s CPU 1.06s WALL ( 14470 calls) fft : 0.96s CPU 0.85s WALL ( 2287 calls) ffts : 0.06s CPU 0.05s WALL ( 210 calls) fftw : 50.32s CPU 43.74s WALL ( 398684 calls) Parallel routines fft_scatt_xy : 0.18s CPU 2.92s WALL ( 401181 calls) fft_scatt_yz : 49.93s CPU 23.38s WALL ( 401181 calls) PWSCF : 1m 4.15s CPU 1m 9.06s WALL This run was terminated on: 8:49:49 21Jun2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=