Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 21:27:40 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); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors 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 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 = 25.90 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: /scratch/scitas/nvarini/espresso_trunk_svn/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: /scratch/scitas/nvarini/espresso_trunk_svn/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 2.5000000 ) 2 Mo tau( 2) = ( 0.0000000 0.5773503 2.9870834 ) 3 S tau( 3) = ( 0.0000000 -0.5773503 3.4748355 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 S tau( 1) = ( 0.6666667 0.3333333 0.2083333 ) 2 Mo tau( 2) = ( 0.3333333 0.6666667 0.2489236 ) 3 S tau( 3) = ( -0.3333333 -0.6666667 0.2895696 ) number of k points= 30 Marzari-Vanderbilt 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: 13.737470 monopole-monopole contribution: 0.024299 Allow relaxation in z-direction (i.e. disabled control for total force = 0) Initial potential from superposition of free atoms Check: negative starting charge= -0.001661 starting charge 25.99896, renormalised to 25.90000 negative rho (up, down): 1.654E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6987 Ry au, -6.8593 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.7050 Ry au, 4.3338 Debye Dipole field 0.0097 Ry au, Potential amp. -1.3737 Ry Total length 70.9426 bohr Starting wfc are 21 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 286.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.463E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6832 Ry au, -6.8201 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole -1.0119 Ry au, -2.5720 Debye Dipole field -0.0057 Ry au, Potential amp. 0.8153 Ry Total length 70.9426 bohr total cpu time spent up to now is 21.7 secs total energy = -180.33280915 Ry Harris-Foulkes estimate = -181.16297771 Ry estimated scf accuracy < 0.96344175 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 negative rho (up, down): 1.569E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6984 Ry au, -6.8587 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.6676 Ry au, 4.2385 Debye Dipole field 0.0095 Ry au, Potential amp. -1.3435 Ry Total length 70.9426 bohr total cpu time spent up to now is 41.2 secs total energy = -176.57849324 Ry Harris-Foulkes estimate = -184.93265212 Ry estimated scf accuracy < 60.35206739 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 4.6 negative rho (up, down): 1.507E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6977 Ry au, -6.8569 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.5371 Ry au, 3.9068 Debye Dipole field 0.0087 Ry au, Potential amp. -1.2384 Ry Total length 70.9426 bohr total cpu time spent up to now is 59.7 secs total energy = -180.91139933 Ry Harris-Foulkes estimate = -181.10511347 Ry estimated scf accuracy < 0.90639207 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 1.6 negative rho (up, down): 1.523E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6970 Ry au, -6.8551 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.4163 Ry au, 3.5999 Debye Dipole field 0.0080 Ry au, Potential amp. -1.1411 Ry Total length 70.9426 bohr total cpu time spent up to now is 70.6 secs total energy = -180.99705942 Ry Harris-Foulkes estimate = -181.04026997 Ry estimated scf accuracy < 0.20174392 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.1 negative rho (up, down): 1.571E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6966 Ry au, -6.8541 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.3482 Ry au, 3.4269 Debye Dipole field 0.0077 Ry au, Potential amp. -1.0862 Ry Total length 70.9426 bohr total cpu time spent up to now is 81.4 secs total energy = -181.01202430 Ry Harris-Foulkes estimate = -181.01676460 Ry estimated scf accuracy < 0.03365517 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 2.0 negative rho (up, down): 1.690E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6963 Ry au, -6.8532 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.2840 Ry au, 3.2636 Debye Dipole field 0.0073 Ry au, Potential amp. -1.0345 Ry Total length 70.9426 bohr total cpu time spent up to now is 92.6 secs total energy = -181.01101194 Ry Harris-Foulkes estimate = -181.01457176 Ry estimated scf accuracy < 0.01396890 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 2.3 negative rho (up, down): 1.769E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6961 Ry au, -6.8527 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.2497 Ry au, 3.1764 Debye Dipole field 0.0071 Ry au, Potential amp. -1.0069 Ry Total length 70.9426 bohr total cpu time spent up to now is 104.2 secs total energy = -181.01192099 Ry Harris-Foulkes estimate = -181.01263276 Ry estimated scf accuracy < 0.00161158 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-06, avg # of iterations = 3.1 negative rho (up, down): 1.838E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6960 Ry au, -6.8525 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.2364 Ry au, 3.1427 Debye Dipole field 0.0070 Ry au, Potential amp. -0.9962 Ry Total length 70.9426 bohr total cpu time spent up to now is 117.4 secs total energy = -181.01211766 Ry Harris-Foulkes estimate = -181.01232475 Ry estimated scf accuracy < 0.00008691 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-07, avg # of iterations = 3.0 negative rho (up, down): 1.848E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6960 Ry au, -6.8525 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.2352 Ry au, 3.1396 Debye Dipole field 0.0070 Ry au, Potential amp. -0.9952 Ry Total length 70.9426 bohr total cpu time spent up to now is 131.1 secs total energy = -181.01213847 Ry Harris-Foulkes estimate = -181.01216048 Ry estimated scf accuracy < 0.00001071 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-08, avg # of iterations = 2.5 negative rho (up, down): 1.829E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6960 Ry au, -6.8525 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.2365 Ry au, 3.1428 Debye Dipole field 0.0070 Ry au, Potential amp. -0.9962 Ry Total length 70.9426 bohr total cpu time spent up to now is 144.1 secs total energy = -181.01213995 Ry Harris-Foulkes estimate = -181.01212317 Ry estimated scf accuracy < 0.00000391 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 1.1 negative rho (up, down): 1.826E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6960 Ry au, -6.8525 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.2368 Ry au, 3.1438 Debye Dipole field 0.0070 Ry au, Potential amp. -0.9965 Ry Total length 70.9426 bohr total cpu time spent up to now is 154.9 secs total energy = -181.01214024 Ry Harris-Foulkes estimate = -181.01213527 Ry estimated scf accuracy < 0.00000023 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-10, avg # of iterations = 3.0 negative rho (up, down): 1.826E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6960 Ry au, -6.8525 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.2368 Ry au, 3.1436 Debye Dipole field 0.0070 Ry au, Potential amp. -0.9964 Ry Total length 70.9426 bohr total cpu time spent up to now is 169.7 secs total energy = -181.01214033 Ry Harris-Foulkes estimate = -181.01214141 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 2.0 negative rho (up, down): 1.826E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6960 Ry au, -6.8525 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.2367 Ry au, 3.1435 Debye Dipole field 0.0070 Ry au, Potential amp. -0.9964 Ry Total length 70.9426 bohr total cpu time spent up to now is 181.2 secs total energy = -181.01214033 Ry Harris-Foulkes estimate = -181.01214065 Ry estimated scf accuracy < 5.3E-09 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-11, avg # of iterations = 3.0 negative rho (up, down): 1.826E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6960 Ry au, -6.8525 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.2368 Ry au, 3.1435 Debye Dipole field 0.0070 Ry au, Potential amp. -0.9964 Ry Total length 70.9426 bohr total cpu time spent up to now is 195.6 secs total energy = -181.01214033 Ry Harris-Foulkes estimate = -181.01214017 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-12, avg # of iterations = 1.9 negative rho (up, down): 1.826E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -2.6960 Ry au, -6.8525 Debye Ion. dipole -2.6890 Ry au, -6.8347 Debye Dipole 1.2368 Ry au, 3.1436 Debye Dipole field 0.0070 Ry au, Potential amp. -0.9965 Ry Total length 70.9426 bohr total cpu time spent up to now is 206.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13265 PWs) bands (ev): -65.4359 -39.6824 -39.4043 -39.4043 -18.8659 -17.4277 -10.4085 -7.4427 -7.4427 -6.3127 -6.2708 -6.2708 -4.6123 -1.8423 -1.8423 -1.5085 -1.5085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0722 0.0000 ( 13263 PWs) bands (ev): -65.4343 -39.6792 -39.4205 -39.4079 -18.8051 -17.4043 -10.3401 -7.5748 -7.3776 -6.7787 -6.3681 -5.8881 -4.6436 -1.9414 -1.7445 -1.6745 -1.5692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0000 ( 13247 PWs) bands (ev): -65.4297 -39.6701 -39.4663 -39.4183 -18.6281 -17.3364 -10.1529 -7.9121 -7.2929 -7.1898 -6.6198 -5.6639 -4.7693 -2.1255 -1.9745 -1.7859 -1.4356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9213 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2165 0.0000 ( 13236 PWs) bands (ev): -65.4228 -39.6565 -39.5343 -39.4338 -18.3511 -17.2301 -9.9185 -8.3109 -7.8113 -6.9617 -6.8855 -5.6874 -5.0432 -2.3417 -2.0154 -1.9674 -1.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.4147 -39.6403 -39.6135 -39.4519 -18.0018 -17.0968 -9.8146 -8.5766 -8.3147 -7.2814 -6.5464 -5.8887 -5.4109 -2.4075 -2.2309 -1.6818 -0.7656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.4066 -39.6918 -39.6241 -39.4700 -17.6213 -16.9529 -9.9913 -8.8137 -8.5901 -7.5721 -6.1895 -6.1237 -5.6648 -2.3782 -2.3152 -1.2955 -0.5076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.3996 -39.7575 -39.6103 -39.4853 -17.2668 -16.8199 -10.2835 -9.1988 -8.6476 -7.7951 -6.3061 -5.8897 -5.6343 -2.4368 -2.1436 -0.9554 -0.3344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.3950 -39.8010 -39.6011 -39.4955 -17.0104 -16.7221 -10.5174 -9.4611 -8.7619 -7.9343 -6.4145 -5.6968 -5.4256 -2.4311 -1.9681 -0.7487 -0.2388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.3934 -39.8162 -39.5978 -39.4991 -16.9171 -16.6843 -10.6057 -9.5537 -8.8189 -7.9815 -6.4498 -5.6315 -5.3113 -2.4185 -1.8864 -0.6849 -0.2088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.4312 -39.6731 -39.4510 -39.4154 -18.6862 -17.3586 -10.2116 -7.8076 -7.2533 -7.1370 -6.5811 -5.6734 -4.7218 -2.0911 -1.9091 -1.7414 -1.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0298 0.0000 0.0000 0.0000 0.0000 k = 0.0625 0.1804 0.0000 ( 13235 PWs) bands (ev): -65.4255 -39.6617 -39.5066 -39.4296 -18.4590 -17.2713 -9.9943 -8.1704 -7.5799 -7.0299 -6.9351 -5.5628 -4.9224 -2.2896 -2.0864 -1.9434 -1.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.4180 -39.6468 -39.5785 -39.4481 -18.1452 -17.1509 -9.8069 -8.4936 -8.0619 -7.3100 -6.7285 -5.6645 -5.2489 -2.4603 -2.1320 -1.9501 -0.8064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.4098 -39.6554 -39.6306 -39.4681 -17.7787 -17.0108 -9.8535 -8.6289 -8.5301 -7.5958 -6.4547 -5.8933 -5.5465 -2.5123 -2.2134 -1.6187 -0.5136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.4023 -39.7257 -39.6156 -39.4865 -17.4080 -16.8701 -10.1074 -9.0409 -8.5821 -7.7912 -6.2818 -6.1179 -5.5802 -2.4780 -2.1738 -1.2335 -0.3345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.3965 -39.7790 -39.6041 -39.5005 -17.0981 -16.7519 -10.3688 -9.3947 -8.6789 -7.9097 -6.3367 -6.0830 -5.3976 -2.4203 -2.0383 -0.8957 -0.2908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.3934 -39.8077 -39.5979 -39.5081 -16.9207 -16.6808 -10.5261 -9.5872 -8.7839 -7.9652 -6.4317 -5.9691 -5.2196 -2.4013 -1.8851 -0.6592 -0.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.4191 -39.6491 -39.5640 -39.4490 -18.1945 -17.1693 -9.8076 -8.4506 -7.8913 -7.4476 -6.8092 -5.5114 -5.1786 -2.4913 -2.1365 -2.0775 -0.7845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.4116 -39.6341 -39.6298 -39.4731 -17.8618 -17.0405 -9.7581 -8.5695 -8.3383 -7.8000 -6.6652 -5.6323 -5.4419 -2.6274 -2.1459 -1.9436 -0.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608 0.0000 ( 13202 PWs) bands (ev): -65.4041 -39.6945 -39.6191 -39.4976 -17.5010 -16.9004 -9.9231 -8.8896 -8.5054 -7.9318 -6.6824 -5.8550 -5.5344 -2.5897 -2.1245 -1.6286 -0.2357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.3977 -39.7486 -39.6064 -39.5184 -17.1676 -16.7696 -10.1476 -9.3550 -8.5348 -7.9600 -6.6926 -6.1266 -5.4043 -2.4269 -2.0689 -1.2753 -0.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.3934 -39.7845 -39.5979 -39.5324 -16.9293 -16.6721 -10.3154 -9.6629 -8.6743 -7.9414 -6.6285 -6.3355 -5.1995 -2.4016 -1.8617 -0.9714 -0.2482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.3919 -39.7971 -39.5949 -39.5373 -16.8437 -16.6341 -10.3766 -9.7703 -8.7474 -7.9263 -6.6022 -6.4074 -5.0923 -2.4409 -1.7204 -0.8252 -0.3261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.4047 -39.6804 -39.6204 -39.5046 -17.5333 -16.9104 -9.8412 -8.8092 -8.4682 -8.0247 -6.8579 -5.7204 -5.5217 -2.6402 -2.1024 -1.8104 -0.1841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3969 0.0000 ( 13193 PWs) bands (ev): -65.3983 -39.7240 -39.6077 -39.5365 -17.2059 -16.7775 -9.9749 -9.3303 -8.3671 -8.0262 -7.1556 -5.9618 -5.4369 -2.4557 -2.0645 -1.5769 -0.0460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.3934 -39.7557 -39.5979 -39.5622 -16.9381 -16.6632 -10.0714 -9.7315 -8.4756 -7.9379 -7.2830 -6.2499 -5.2369 -2.4375 -1.8241 -1.3471 -0.0114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.3907 -39.7724 -39.5926 -39.5766 -16.7888 -16.5927 -10.1150 -9.9398 -8.6523 -7.8428 -7.2858 -6.4523 -5.0354 -2.5858 -1.5149 -1.2087 -0.0245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.3934 -39.7408 -39.5979 -39.5776 -16.9417 -16.6594 -9.9591 -9.7563 -8.2791 -7.9518 -7.6600 -6.2037 -5.2591 -2.4579 -1.8095 -1.4936 0.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.3901 -39.7459 -39.6112 -39.5914 -16.7606 -16.5684 -10.0761 -9.8324 -8.4719 -7.9158 -7.7663 -6.4720 -5.0091 -2.7062 -1.4759 -1.3586 0.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -65.3890 -39.7459 -39.6248 -39.5891 -16.6977 -16.5322 -10.1789 -9.7532 -8.6589 -7.9195 -7.6884 -6.6018 -4.8692 -2.8574 -1.4441 -1.1765 0.2352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3125 0.5413 0.0000 ( 13187 PWs) bands (ev): -65.3883 -39.7248 -39.6535 -39.5879 -16.6665 -16.5093 -10.2554 -9.5163 -8.7251 -8.1999 -7.6069 -6.6803 -4.7856 -2.9917 -1.5289 -1.0477 0.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0822 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -4.7489 ev ! total energy = -181.01214033 Ry Harris-Foulkes estimate = -181.01213979 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -2651.94696078 Ry hartree contribution = 1319.91996481 Ry xc contribution = -42.50133747 Ry ewald contribution = 1179.77002296 Ry electric field correction = 0.00868609 Ry monopole field correction = 13.73747012 Ry smearing contrib. (-TS) = 0.00001393 Ry convergence has been achieved in 15 iterations negative rho (up, down): 1.826E-03 0.000E+00 Total force in z direction = 0 disabled Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.00000000 0.00000000 -0.00345329 atom 2 type 1 force = 0.00000000 0.00000000 -0.00029639 atom 3 type 2 force = 0.00000000 0.00000000 -0.00034615 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.20433497 atom 2 type 1 force = 0.00000000 0.00000000 0.01177503 atom 3 type 2 force = 0.00000000 0.00000000 -0.17864412 The ionic contribution to forces atom 1 type 2 force = -0.00000000 0.00000005 -41.10671371 atom 2 type 1 force = 0.00000000 -0.00000006 -0.00790047 atom 3 type 2 force = 0.00000000 0.00000002 41.11461419 The local contribution to forces atom 1 type 2 force = 0.00000000 0.00000012 41.13225936 atom 2 type 1 force = -0.00000000 -0.00000022 0.49016019 atom 3 type 2 force = 0.00000000 0.00000002 -40.74464967 The core correction contribution to forces atom 1 type 2 force = -0.00000000 -0.00000001 -0.00129665 atom 2 type 1 force = -0.00000000 0.00000000 0.00087016 atom 3 type 2 force = 0.00000000 -0.00000000 0.00070901 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 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00003966 atom 3 type 2 force = -0.00000000 0.00000000 0.00002348 Monopole contribution to forces: atom 1 type 2 force = 0.00000000 0.00000000 -0.14778953 atom 2 type 1 force = 0.00000000 0.00000000 -0.29859582 atom 3 type 2 force = 0.00000000 0.00000000 -0.10812254 Total force = 0.000456 Total SCF correction = 0.000046 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 = -181.0121403326 Ry Begin final coordinates ATOMIC_POSITIONS (alat) S 0.500000000 0.288675130 2.500000000 0 0 0 Mo 0.000000000 0.577350270 2.987083433 S 0.000000000 -0.577350270 3.474835516 End final coordinates Writing output data file single_+0.10_nob.save init_run : 6.98s CPU 7.38s WALL ( 1 calls) electrons : 191.04s CPU 198.81s WALL ( 1 calls) forces : 1.86s CPU 2.13s WALL ( 1 calls) Called by init_run: wfcinit : 4.80s CPU 4.86s WALL ( 1 calls) wfcinit:atom : 0.10s CPU 0.10s WALL ( 30 calls) wfcinit:wfcr : 4.22s CPU 4.27s WALL ( 30 calls) potinit : 0.28s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 145.76s CPU 146.29s WALL ( 15 calls) sum_band : 36.22s CPU 39.83s WALL ( 15 calls) v_of_rho : 1.37s CPU 1.39s WALL ( 16 calls) v_h : 0.26s CPU 0.27s WALL ( 16 calls) v_xc : 0.58s CPU 0.59s WALL ( 17 calls) newd : 6.78s CPU 10.64s WALL ( 16 calls) mix_rho : 1.19s CPU 1.19s WALL ( 15 calls) Called by c_bands: init_us_2 : 4.46s CPU 4.45s WALL ( 960 calls) cegterg : 133.04s CPU 133.54s WALL ( 450 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 450 calls) addusdens : 9.34s CPU 12.88s WALL ( 15 calls) Called by *egterg: h_psi : 109.77s CPU 110.03s WALL ( 1664 calls) s_psi : 4.62s CPU 4.63s WALL ( 1664 calls) g_psi : 1.05s CPU 1.04s WALL ( 1184 calls) cdiaghg : 0.85s CPU 0.89s WALL ( 1634 calls) cegterg:over : 6.81s CPU 6.79s WALL ( 1184 calls) cegterg:upda : 5.50s CPU 5.51s WALL ( 1184 calls) cegterg:last : 3.04s CPU 3.04s WALL ( 488 calls) Called by h_psi: h_psi:pot : 108.84s CPU 109.11s WALL ( 1664 calls) h_psi:calbec : 4.91s CPU 4.91s WALL ( 1664 calls) vloc_psi : 99.28s CPU 99.53s WALL ( 1664 calls) add_vuspsi : 4.64s CPU 4.66s WALL ( 1664 calls) General routines calbec : 7.05s CPU 7.04s WALL ( 2234 calls) fft : 1.30s CPU 1.31s WALL ( 144 calls) ffts : 0.09s CPU 0.10s WALL ( 31 calls) fftw : 95.37s CPU 95.69s WALL ( 49228 calls) interpolate : 0.46s CPU 0.47s WALL ( 31 calls) davcio : 0.01s CPU 1.59s WALL ( 30 calls) Parallel routines fft_scatter : 11.38s CPU 11.50s WALL ( 49403 calls) PWSCF : 3m20.46s CPU 3m31.09s WALL This run was terminated on: 21:31:11 18Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=