Program PWSCF v.5.4.0 (svn rev. 12762M) starts on 17Aug2016 at 10:20:32 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); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote HOST : @host@ ARCH : x86_64 CC : cc CPP : cpp F90 : mpif90 F77 : ifort DFLAGS : -D__INTEL -D__FFTW3 -D__MPI -D__PARA BLAS LIBS : -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LAPACK LIBS : FFT LIBS : -lfftw3 MASS LIBS : Parallel version (MPI), running on 1 processors 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) = 200000 Max angular momentum in pseudopotentials (lmaxx) = 3 Presently symmetry can be used with monopole field setting verbosity to high CAREFULLY CHECK ALL SYMMETRIES Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1015 499 151 310487 105989 17427 bravais-lattice index = 4 lattice parameter (alat) = 5.9716 a.u. unit-cell volume = 2213.0132 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.10 number of Kohn-Sham states= 17 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 410.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = LDA ( 1 1 0 0 0 0) nstep = 300 celldm(1)= 5.971600 celldm(2)= 0.000000 celldm(3)= 12.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 12.000000 ) 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 0.083333 ) PseudoPot. # 1 for Mo read from file: /home/paulatto/espresso/pseudo/Mo.pz-spn-rrkjus_psl.0.2.UPF MD5 check sum: eb5f43d7a06f715026d610376b4afbda Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1229 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for S read from file: /home/paulatto/espresso/pseudo/S.pz-n-rrkjus_psl.0.1.UPF MD5 check sum: 1eb24ea67d91081aec053955589b9402 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1151 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) S 6.00 32.06600 S( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_3v (3m) there are 3 classes the character table: E 2C3 3s_v A_1 1.00 1.00 1.00 A_2 1.00 1.00 -1.00 E 2.00 -1.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] 3s_v 4 5 6 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes site n. atom positions (alat units) 1 S tau( 1) = ( 0.5000000 0.2886751 1.9741928 ) 2 Mo tau( 2) = ( 0.0000000 0.5773503 2.4620383 ) 3 S tau( 3) = ( 0.0000000 -0.5773503 2.9508376 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 S tau( 1) = ( 0.6666667 0.3333333 0.1645161 ) 2 Mo tau( 2) = ( 0.3333333 0.6666667 0.2051699 ) 3 S tau( 3) = ( -0.3333333 -0.6666667 0.2459031 ) number of k points= 30 gaussian smearing, width (Ry)= 0.0020 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0721688 0.0000000), wk = 0.0468750 k( 3) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2165064 0.0000000), wk = 0.0468750 k( 5) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0468750 k( 6) = ( 0.0000000 0.3608439 0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 0.5051815 0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0234375 k( 10) = ( 0.0625000 0.1082532 0.0000000), wk = 0.0468750 k( 11) = ( 0.0625000 0.1804220 0.0000000), wk = 0.0937500 k( 12) = ( 0.0625000 0.2525907 0.0000000), wk = 0.0937500 k( 13) = ( 0.0625000 0.3247595 0.0000000), wk = 0.0937500 k( 14) = ( 0.0625000 0.3969283 0.0000000), wk = 0.0937500 k( 15) = ( 0.0625000 0.4690971 0.0000000), wk = 0.0937500 k( 16) = ( 0.0625000 0.5412659 0.0000000), wk = 0.0937500 k( 17) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0468750 k( 18) = ( 0.1250000 0.2886751 0.0000000), wk = 0.0937500 k( 19) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0937500 k( 20) = ( 0.1250000 0.4330127 0.0000000), wk = 0.0937500 k( 21) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0937500 k( 22) = ( 0.1250000 0.5773503 0.0000000), wk = 0.0468750 k( 23) = ( 0.1875000 0.3247595 0.0000000), wk = 0.0468750 k( 24) = ( 0.1875000 0.3969283 0.0000000), wk = 0.0937500 k( 25) = ( 0.1875000 0.4690971 0.0000000), wk = 0.0937500 k( 26) = ( 0.1875000 0.5412659 0.0000000), wk = 0.0937500 k( 27) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0468750 k( 28) = ( 0.2500000 0.5051815 0.0000000), wk = 0.0937500 k( 29) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0468750 k( 30) = ( 0.3125000 0.5412659 0.0000000), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0468750 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0468750 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0468750 k( 6) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0234375 k( 10) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0468750 k( 11) = ( 0.0625000 0.1250000 0.0000000), wk = 0.0937500 k( 12) = ( 0.0625000 0.1875000 0.0000000), wk = 0.0937500 k( 13) = ( 0.0625000 0.2500000 0.0000000), wk = 0.0937500 k( 14) = ( 0.0625000 0.3125000 0.0000000), wk = 0.0937500 k( 15) = ( 0.0625000 0.3750000 0.0000000), wk = 0.0937500 k( 16) = ( 0.0625000 0.4375000 0.0000000), wk = 0.0937500 k( 17) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1875000 0.0000000), wk = 0.0937500 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0937500 k( 20) = ( 0.1250000 0.3125000 0.0000000), wk = 0.0937500 k( 21) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0937500 k( 22) = ( 0.1250000 0.4375000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0468750 k( 24) = ( 0.1875000 0.2500000 0.0000000), wk = 0.0937500 k( 25) = ( 0.1875000 0.3125000 0.0000000), wk = 0.0937500 k( 26) = ( 0.1875000 0.3750000 0.0000000), wk = 0.0937500 k( 27) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0468750 k( 28) = ( 0.2500000 0.3125000 0.0000000), wk = 0.0937500 k( 29) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0468750 k( 30) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0468750 Dense grid: 310487 G-vectors FFT dimensions: ( 40, 40, 480) Smooth grid: 105989 G-vectors FFT dimensions: ( 27, 27, 324) Estimated max dynamical RAM per process > 320.95Mb Adding monopole plane to compensate the charge of the system - add_monofield see PRB 89, 245406 (2014), works only for 2D systems perpendicular to z i.e. 3rd lattice vector is (0,0,c) prefactor of the potential in [Ha a.u.]: -0.020345 position of the monopole within cell: 0.01100 ion-monopole + monopole-monopole contribution to the total energy: -11.756597 monopole-monopole contribution: 0.024299 Allow relaxation in z-direction (i.e. disabled control for total force = 0) Adding potential to prevent charge spilling into region of the monopole Potential is linearly increased and decreased within the first/last eopreg of block_size block_size = 0.10000 in units of unit cell length block_height = 1.00000 in Ry Initial potential from superposition of free atoms Check: negative starting charge= -0.001660 starting charge 25.99896, renormalised to 26.10000 negative rho (up, down): 1.666E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.1841 Ry au, -8.0932 Debye Ion. dipole -3.1920 Ry au, -8.1133 Debye Dipole -1.3915 Ry au, -3.5369 Debye Dipole field -0.0079 Ry au, Potential amp. 1.1211 Ry Total length 70.9426 bohr Starting wfc are 21 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 260.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 negative rho (up, down): 1.556E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.1992 Ry au, -8.1314 Debye Ion. dipole -3.1920 Ry au, -8.1133 Debye Dipole 1.2573 Ry au, 3.1958 Debye Dipole field 0.0071 Ry au, Potential amp. -1.0130 Ry Total length 70.9426 bohr total cpu time spent up to now is 26.6 secs total energy = -205.42552388 Ry Harris-Foulkes estimate = -206.57135734 Ry estimated scf accuracy < 1.33449925 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-03, avg # of iterations = 7.1 negative rho (up, down): 1.688E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.1841 Ry au, -8.0932 Debye Ion. dipole -3.1920 Ry au, -8.1133 Debye Dipole -1.3891 Ry au, -3.5307 Debye Dipole field -0.0079 Ry au, Potential amp. 1.1191 Ry Total length 70.9426 bohr total cpu time spent up to now is 51.7 secs total energy = -202.89063698 Ry Harris-Foulkes estimate = -210.71430671 Ry estimated scf accuracy < 42.20445853 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-03, avg # of iterations = 4.3 negative rho (up, down): 1.725E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.1868 Ry au, -8.1000 Debye Ion. dipole -3.1920 Ry au, -8.1133 Debye Dipole -0.9205 Ry au, -2.3398 Debye Dipole field -0.0052 Ry au, Potential amp. 0.7417 Ry Total length 70.9426 bohr total cpu time spent up to now is 75.8 secs total energy = -205.91539482 Ry Harris-Foulkes estimate = -206.72669068 Ry estimated scf accuracy < 5.08637229 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-03, avg # of iterations = 2.0 negative rho (up, down): 1.550E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.1865 Ry au, -8.0992 Debye Ion. dipole -3.1920 Ry au, -8.1133 Debye Dipole -0.9771 Ry au, -2.4836 Debye Dipole field -0.0055 Ry au, Potential amp. 0.7872 Ry Total length 70.9426 bohr total cpu time spent up to now is 90.8 secs total energy = -206.36248821 Ry Harris-Foulkes estimate = -206.37739882 Ry estimated scf accuracy < 0.06921490 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 2.7 negative rho (up, down): 1.649E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.1868 Ry au, -8.1000 Debye Ion. dipole -3.1920 Ry au, -8.1133 Debye Dipole -0.9222 Ry au, -2.3441 Debye Dipole field -0.0052 Ry au, Potential amp. 0.7430 Ry Total length 70.9426 bohr total cpu time spent up to now is 107.7 secs total energy = -206.36900005 Ry Harris-Foulkes estimate = -206.37312539 Ry estimated scf accuracy < 0.01518991 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-05, avg # of iterations = 2.2 negative rho (up, down): 1.804E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.1868 Ry au, -8.0999 Debye Ion. dipole -3.1920 Ry au, -8.1133 Debye Dipole -0.9257 Ry au, -2.3530 Debye Dipole field -0.0053 Ry au, Potential amp. 0.7459 Ry Total length 70.9426 bohr total cpu time spent up to now is 122.6 secs total energy = -206.37018099 Ry Harris-Foulkes estimate = -206.37050651 Ry estimated scf accuracy < 0.00079432 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-06, avg # of iterations = 3.4 negative rho (up, down): 1.781E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.1868 Ry au, -8.0999 Debye Ion. dipole -3.1920 Ry au, -8.1133 Debye Dipole -0.9262 Ry au, -2.3541 Debye Dipole field -0.0053 Ry au, Potential amp. 0.7462 Ry Total length 70.9426 bohr total cpu time spent up to now is 142.6 secs total energy = -206.37041910 Ry Harris-Foulkes estimate = -206.37050836 Ry estimated scf accuracy < 0.00019434 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 2.0 negative rho (up, down): 1.795E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.1868 Ry au, -8.0999 Debye Ion. dipole -3.1920 Ry au, -8.1133 Debye Dipole -0.9259 Ry au, -2.3535 Debye Dipole field -0.0053 Ry au, Potential amp. 0.7460 Ry Total length 70.9426 bohr total cpu time spent up to now is 158.8 secs total energy = -206.37046192 Ry Harris-Foulkes estimate = -206.37046655 Ry estimated scf accuracy < 0.00000469 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 3.0 negative rho (up, down): 1.798E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.1868 Ry au, -8.0999 Debye Ion. dipole -3.1920 Ry au, -8.1133 Debye Dipole -0.9258 Ry au, -2.3533 Debye Dipole field -0.0053 Ry au, Potential amp. 0.7459 Ry Total length 70.9426 bohr total cpu time spent up to now is 177.4 secs total energy = -206.37046379 Ry Harris-Foulkes estimate = -206.37046485 Ry estimated scf accuracy < 0.00000037 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 2.5 negative rho (up, down): 1.799E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.1868 Ry au, -8.0999 Debye Ion. dipole -3.1920 Ry au, -8.1133 Debye Dipole -0.9259 Ry au, -2.3533 Debye Dipole field -0.0053 Ry au, Potential amp. 0.7460 Ry Total length 70.9426 bohr total cpu time spent up to now is 194.6 secs total energy = -206.37046387 Ry Harris-Foulkes estimate = -206.37046365 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 2.0 negative rho (up, down): 1.799E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.1868 Ry au, -8.0999 Debye Ion. dipole -3.1920 Ry au, -8.1133 Debye Dipole -0.9259 Ry au, -2.3533 Debye Dipole field -0.0053 Ry au, Potential amp. 0.7459 Ry Total length 70.9426 bohr total cpu time spent up to now is 211.6 secs total energy = -206.37046388 Ry Harris-Foulkes estimate = -206.37046407 Ry estimated scf accuracy < 5.7E-09 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 2.0 negative rho (up, down): 1.799E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.1868 Ry au, -8.0999 Debye Ion. dipole -3.1920 Ry au, -8.1133 Debye Dipole -0.9258 Ry au, -2.3532 Debye Dipole field -0.0053 Ry au, Potential amp. 0.7459 Ry Total length 70.9426 bohr total cpu time spent up to now is 226.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13265 PWs) bands (ev): -63.4510 -37.6671 -37.4424 -37.4424 -17.0420 -15.6469 -8.6558 -5.5278 -5.5278 -4.7733 -4.3601 -4.3601 -2.8874 0.0070 0.0070 0.3074 0.3074 occupation numbers 1.0000 1.0000 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 0.0722 0.0000 ( 13263 PWs) bands (ev): -63.4493 -37.6639 -37.4586 -37.4460 -16.9814 -15.6223 -8.5875 -5.6631 -5.4641 -5.0706 -4.4585 -4.1495 -2.9062 -0.0980 0.1020 0.1194 0.2509 occupation numbers 1.0000 1.0000 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 0.1443 0.0000 ( 13247 PWs) bands (ev): -63.4447 -37.6547 -37.5045 -37.4564 -16.8049 -15.5506 -8.3995 -6.0108 -5.5379 -5.2811 -4.7122 -3.9772 -2.9968 -0.3375 -0.1824 0.0370 0.4118 occupation numbers 1.0000 1.0000 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 0.2165 0.0000 ( 13236 PWs) bands (ev): -63.4378 -37.6409 -37.5727 -37.4719 -16.5285 -15.4382 -8.1572 -6.4332 -6.0301 -5.0738 -4.9673 -4.0230 -3.2277 -0.6168 -0.1841 -0.1663 0.7512 occupation numbers 1.0000 1.0000 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 ( 13194 PWs) bands (ev): -63.4297 -37.6522 -37.6245 -37.4901 -16.1797 -15.2969 -8.0212 -6.7534 -6.5171 -5.3838 -4.6523 -4.2280 -3.5668 -0.6810 -0.3841 0.0964 1.0723 occupation numbers 1.0000 1.0000 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 0.3608 0.0000 ( 13186 PWs) bands (ev): -63.4215 -37.7307 -37.6081 -37.5083 -15.7994 -15.1436 -8.1623 -7.0234 -6.8075 -5.6756 -4.4609 -4.3133 -3.8110 -0.5517 -0.5089 0.4640 1.3220 occupation numbers 1.0000 1.0000 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 0.4330 0.0000 ( 13192 PWs) bands (ev): -63.4145 -37.7965 -37.5942 -37.5236 -15.4454 -15.0004 -8.4503 -7.4058 -6.8774 -5.8996 -4.6414 -4.0336 -3.7896 -0.5409 -0.3244 0.7943 1.4873 occupation numbers 1.0000 1.0000 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 0.5052 0.0000 ( 13210 PWs) bands (ev): -63.4099 -37.8401 -37.5849 -37.5338 -15.1907 -14.8929 -8.6917 -7.6702 -6.9815 -6.0394 -4.7477 -3.8575 -3.5986 -0.5126 -0.0898 0.9960 1.5773 occupation numbers 1.0000 1.0000 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 ( 13238 PWs) bands (ev): -63.4083 -37.8554 -37.5816 -37.5374 -15.0990 -14.8504 -8.7842 -7.7641 -7.0327 -6.0869 -4.7821 -3.7987 -3.4926 -0.4910 0.0224 1.0578 1.6055 occupation numbers 1.0000 1.0000 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 = 0.0625 0.1083 0.0000 ( 13287 PWs) bands (ev): -63.4462 -37.6577 -37.4892 -37.4535 -16.8628 -15.5741 -8.4588 -5.9022 -5.3975 -5.3409 -4.6760 -3.9701 -2.9605 -0.2682 -0.1329 0.0802 0.3469 occupation numbers 1.0000 1.0000 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 = 0.0625 0.1804 0.0000 ( 13235 PWs) bands (ev): -63.4405 -37.6462 -37.5450 -37.4677 -16.6362 -15.4819 -8.2380 -6.2801 -5.8119 -5.1369 -5.0295 -3.8795 -3.1217 -0.5446 -0.2784 -0.1204 0.6763 occupation numbers 1.0000 1.0000 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 = 0.0625 0.2526 0.0000 ( 13212 PWs) bands (ev): -63.4329 -37.6311 -37.6171 -37.4863 -16.3230 -15.3544 -8.0316 -6.6404 -6.2706 -5.4323 -4.8326 -3.9837 -3.4135 -0.7318 -0.3019 -0.1528 1.0242 occupation numbers 1.0000 1.0000 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 = 0.0625 0.3248 0.0000 ( 13172 PWs) bands (ev): -63.4248 -37.6942 -37.6147 -37.5063 -15.9568 -15.2056 -8.0370 -6.8390 -6.7229 -5.7264 -4.5785 -4.2093 -3.6890 -0.7480 -0.3781 0.1608 1.3053 occupation numbers 1.0000 1.0000 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 = 0.0625 0.3969 0.0000 ( 13199 PWs) bands (ev): -63.4172 -37.7647 -37.5995 -37.5248 -15.5864 -15.0551 -8.2731 -7.2374 -6.8139 -5.9224 -4.4912 -4.3744 -3.7155 -0.6542 -0.3254 0.5345 1.4722 occupation numbers 1.0000 1.0000 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 = 0.0625 0.4691 0.0000 ( 13212 PWs) bands (ev): -63.4114 -37.8181 -37.5879 -37.5389 -15.2776 -14.9267 -8.5391 -7.5913 -6.9057 -6.0376 -4.6579 -4.2545 -3.5430 -0.5375 -0.1663 0.8681 1.5032 occupation numbers 1.0000 1.0000 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 = 0.0625 0.5413 0.0000 ( 13235 PWs) bands (ev): -63.4083 -37.8468 -37.5816 -37.5465 -15.1024 -14.8476 -8.7037 -7.7854 -7.0001 -6.0900 -4.7580 -4.1525 -3.3760 -0.4820 0.0146 1.1039 1.4309 occupation numbers 1.0000 1.0000 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 = 0.1250 0.2165 0.0000 ( 13207 PWs) bands (ev): -63.4341 -37.6334 -37.6025 -37.4872 -16.3723 -15.3740 -8.0387 -6.5855 -6.1093 -5.5752 -4.9146 -3.8178 -3.3492 -0.7591 -0.3144 -0.2697 1.0401 occupation numbers 1.0000 1.0000 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 = 0.1250 0.2887 0.0000 ( 13208 PWs) bands (ev): -63.4265 -37.6685 -37.6183 -37.5114 -16.0399 -15.2375 -7.9540 -6.7586 -6.5196 -5.9657 -4.7906 -3.9231 -3.5921 -0.8811 -0.3111 -0.1478 1.3590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1914 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0000 ( 13202 PWs) bands (ev): -63.4190 -37.7333 -37.6031 -37.5359 -15.6794 -15.0883 -8.0911 -7.0603 -6.7373 -6.1120 -4.8257 -4.1564 -3.6566 -0.8222 -0.2527 0.1554 1.5584 occupation numbers 1.0000 1.0000 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 = 0.1250 0.4330 0.0000 ( 13219 PWs) bands (ev): -63.4126 -37.7876 -37.5903 -37.5568 -15.3468 -14.9476 -8.3143 -7.5245 -6.7732 -6.1372 -4.8600 -4.4306 -3.5265 -0.6202 -0.1628 0.5014 1.6055 occupation numbers 1.0000 1.0000 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 = 0.1250 0.5052 0.0000 ( 13220 PWs) bands (ev): -63.4083 -37.8236 -37.5816 -37.5708 -15.1108 -14.8405 -8.4905 -7.8342 -6.8983 -6.1107 -4.8315 -4.6344 -3.3290 -0.5059 0.0235 0.8054 1.5183 occupation numbers 1.0000 1.0000 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 = 0.1250 0.5774 0.0000 ( 13242 PWs) bands (ev): -63.4068 -37.8362 -37.5786 -37.5757 -15.0269 -14.7977 -8.5563 -7.9425 -6.9640 -6.0910 -4.8368 -4.6875 -3.2269 -0.5098 0.1622 0.9564 1.4297 occupation numbers 1.0000 1.0000 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 = 0.1875 0.3248 0.0000 ( 13185 PWs) bands (ev): -63.4196 -37.7192 -37.6044 -37.5429 -15.7118 -15.0994 -8.0114 -6.9581 -6.7007 -6.2328 -4.9997 -4.0150 -3.6413 -0.8895 -0.2259 -0.0215 1.6072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3314 0.0000 0.0000 0.0000 k = 0.1875 0.3969 0.0000 ( 13193 PWs) bands (ev): -63.4132 -37.7629 -37.5915 -37.5749 -15.3850 -14.9572 -8.1398 -7.4759 -6.6203 -6.2410 -5.3089 -4.2594 -3.5454 -0.6943 -0.1381 0.2005 1.7381 occupation numbers 1.0000 1.0000 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 = 0.1875 0.4691 0.0000 ( 13195 PWs) bands (ev): -63.4083 -37.7947 -37.6007 -37.5816 -15.1193 -14.8331 -8.2436 -7.8782 -6.7138 -6.1483 -5.4662 -4.5502 -3.3462 -0.5675 0.0515 0.4180 1.7746 occupation numbers 1.0000 1.0000 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 = 0.1875 0.5413 0.0000 ( 13223 PWs) bands (ev): -63.4056 -37.8114 -37.6152 -37.5763 -14.9730 -14.7549 -8.2964 -8.0865 -6.8713 -6.0454 -5.4924 -4.7581 -3.1505 -0.6457 0.3334 0.5476 1.7657 occupation numbers 1.0000 1.0000 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 ( 13191 PWs) bands (ev): -63.4083 -37.7798 -37.6162 -37.5817 -15.1228 -14.8300 -8.1301 -7.8933 -6.5388 -6.1789 -5.8237 -4.4998 -3.3607 -0.5983 0.0606 0.2698 1.8872 occupation numbers 1.0000 1.0000 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 0.5052 0.0000 ( 13228 PWs) bands (ev): -63.4050 -37.7849 -37.6498 -37.5751 -14.9452 -14.7301 -8.2242 -7.9976 -6.6923 -6.1347 -5.9842 -4.7708 -3.1119 -0.7662 0.2749 0.4624 2.0095 occupation numbers 1.0000 1.0000 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 0.5774 0.0000 ( 13218 PWs) bands (ev): -63.4038 -37.7849 -37.6635 -37.5728 -14.8842 -14.6900 -8.3236 -7.9256 -6.8614 -6.1501 -5.9094 -4.9045 -2.9760 -0.8939 0.2904 0.6491 2.0581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4190 0.0000 0.0000 0.0000 k = 0.3125 0.5413 0.0000 ( 13187 PWs) bands (ev): -63.4032 -37.7638 -37.6922 -37.5715 -14.8537 -14.6656 -8.3944 -7.6898 -6.9020 -6.4591 -5.8347 -4.9817 -2.8902 -1.0213 0.1979 0.7699 2.1838 occupation numbers 1.0000 1.0000 1.0000 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 the Fermi energy is -0.8979 ev ! total energy = -206.37046388 Ry Harris-Foulkes estimate = -206.37046407 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -2666.78123668 Ry hartree contribution = 1335.46240196 Ry xc contribution = -42.62562862 Ry ewald contribution = 1179.32581492 Ry electric field correction = 0.00486737 Ry monopole field correction = -11.75659671 Ry smearing contrib. (-TS) = -0.00008611 Ry convergence has been achieved in 12 iterations negative rho (up, down): 1.799E-03 0.000E+00 Total force in z direction = 0 disabled Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00000000 0.00001633 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000137 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000957 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 -0.00000000 0.14905490 atom 2 type 1 force = 0.00000000 0.00000000 -0.01672052 atom 3 type 2 force = 0.00000000 0.00000000 -0.19239523 The ionic contribution to forces atom 1 type 2 force = 0.00000000 0.00000005 -41.11031459 atom 2 type 1 force = 0.00000000 -0.00000006 -0.01117437 atom 3 type 2 force = 0.00000000 0.00000002 41.12148896 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000012 40.72890992 atom 2 type 1 force = -0.00000000 -0.00000022 -0.46651191 atom 3 type 2 force = -0.00000000 0.00000002 -41.12306093 The core correction contribution to forces atom 1 type 2 force = 0.00000000 -0.00000001 0.00011567 atom 2 type 1 force = -0.00000000 0.00000000 -0.00127045 atom 3 type 2 force = -0.00000000 -0.00000000 0.00139575 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 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 2 force = 0.00000000 -0.00000000 -0.00002190 atom 2 type 1 force = -0.00000000 0.00000000 0.00002861 atom 3 type 2 force = 0.00000000 -0.00000000 0.00003016 Monopole contribution to forces: atom 1 type 2 force = 0.00000000 0.00000000 0.16918512 atom 2 type 1 force = 0.00000000 0.00000000 0.34844652 atom 3 type 2 force = 0.00000000 0.00000000 0.12944452 Total force = 0.000019 Total SCF correction = 0.000047 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization bfgs converged in 1 scf cycles and 0 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03) End of BFGS Geometry Optimization Final energy = -206.3704638793 Ry Begin final coordinates ATOMIC_POSITIONS (alat) S 0.500000000 0.288675130 1.974192764 Mo 0.000000000 0.577350270 2.462038339 S 0.000000000 -0.577350270 2.950837559 End final coordinates Writing output data file single_-0.10.save init_run : 7.55s CPU 7.63s WALL ( 1 calls) electrons : 216.22s CPU 218.34s WALL ( 1 calls) forces : 1.58s CPU 1.69s WALL ( 1 calls) Called by init_run: wfcinit : 5.91s CPU 5.92s WALL ( 1 calls) potinit : 0.24s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 168.41s CPU 168.58s WALL ( 12 calls) sum_band : 40.58s CPU 41.53s WALL ( 12 calls) v_of_rho : 1.06s CPU 1.07s WALL ( 13 calls) v_h : 0.31s CPU 0.30s WALL ( 13 calls) v_xc : 0.42s CPU 0.44s WALL ( 14 calls) newd : 5.30s CPU 6.32s WALL ( 13 calls) mix_rho : 1.01s CPU 1.01s WALL ( 12 calls) Called by c_bands: init_us_2 : 3.12s CPU 3.15s WALL ( 780 calls) cegterg : 161.74s CPU 161.93s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 360 calls) addusdens : 8.84s CPU 9.77s WALL ( 12 calls) Called by *egterg: h_psi : 145.33s CPU 145.36s WALL ( 1492 calls) s_psi : 3.64s CPU 3.69s WALL ( 1492 calls) g_psi : 0.67s CPU 0.81s WALL ( 1102 calls) cdiaghg : 0.78s CPU 0.75s WALL ( 1462 calls) cegterg:over : 5.84s CPU 5.83s WALL ( 1102 calls) cegterg:upda : 4.60s CPU 4.59s WALL ( 1102 calls) cegterg:last : 2.00s CPU 1.99s WALL ( 375 calls) Called by h_psi: h_psi:pot : 144.55s CPU 144.60s WALL ( 1492 calls) h_psi:calbec : 3.82s CPU 3.81s WALL ( 1492 calls) add_vuspsi : 3.66s CPU 3.62s WALL ( 1492 calls) General routines calbec : 5.44s CPU 5.42s WALL ( 1972 calls) fft : 1.92s CPU 1.96s WALL ( 117 calls) ffts : 0.12s CPU 0.11s WALL ( 25 calls) fftw : 136.06s CPU 136.76s WALL ( 41680 calls) interpolate : 0.59s CPU 0.58s WALL ( 25 calls) davcio : 0.01s CPU 0.04s WALL ( 30 calls) Parallel routines fft_scatter : 11.24s CPU 10.99s WALL ( 41822 calls) PWSCF : 3m45.85s CPU 3m48.25s WALL This run was terminated on: 10:24:20 17Aug2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=