Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 21:18:28 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 1.8633169 ) 2 Mo tau( 2) = ( 0.0000000 0.5773503 2.3504049 ) 3 S tau( 3) = ( 0.0000000 -0.5773503 2.8382038 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 S tau( 1) = ( 0.6666667 0.3333333 0.1552764 ) 2 Mo tau( 2) = ( 0.3333333 0.6666667 0.1958671 ) 3 S tau( 3) = ( -0.3333333 -0.6666667 0.2365170 ) 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: 11.415857 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= -0.001659 starting charge 25.99896, renormalised to 25.90000 negative rho (up, down): 1.652E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.2578 Ry au, -8.2805 Debye Ion. dipole -3.2503 Ry au, -8.2614 Debye Dipole 1.3248 Ry au, 3.3674 Debye Dipole field 0.0075 Ry au, Potential amp. -1.0674 Ry Total length 70.9426 bohr Starting wfc are 21 randomized atomic wfcs total cpu time spent up to now is 8.5 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): 1.428E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.2424 Ry au, -8.2413 Debye Ion. dipole -3.2503 Ry au, -8.2614 Debye Dipole -1.3953 Ry au, -3.5465 Debye Dipole field -0.0079 Ry au, Potential amp. 1.1242 Ry Total length 70.9426 bohr total cpu time spent up to now is 22.7 secs total energy = -180.34938996 Ry Harris-Foulkes estimate = -181.15860169 Ry estimated scf accuracy < 0.95181123 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 5.1 negative rho (up, down): 1.620E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.2568 Ry au, -8.2779 Debye Ion. dipole -3.2503 Ry au, -8.2614 Debye Dipole 1.1454 Ry au, 2.9113 Debye Dipole field 0.0065 Ry au, Potential amp. -0.9228 Ry Total length 70.9426 bohr total cpu time spent up to now is 41.7 secs total energy = -177.05194596 Ry Harris-Foulkes estimate = -184.84110058 Ry estimated scf accuracy < 53.02226704 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 4.8 negative rho (up, down): 1.600E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.2559 Ry au, -8.2757 Debye Ion. dipole -3.2503 Ry au, -8.2614 Debye Dipole 0.9898 Ry au, 2.5157 Debye Dipole field 0.0056 Ry au, Potential amp. -0.7974 Ry Total length 70.9426 bohr total cpu time spent up to now is 60.3 secs total energy = -180.94520735 Ry Harris-Foulkes estimate = -181.08915001 Ry estimated scf accuracy < 0.67236683 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 2.0 negative rho (up, down): 1.647E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.2555 Ry au, -8.2747 Debye Ion. dipole -3.2503 Ry au, -8.2614 Debye Dipole 0.9251 Ry au, 2.3513 Debye Dipole field 0.0053 Ry au, Potential amp. -0.7453 Ry Total length 70.9426 bohr total cpu time spent up to now is 71.4 secs total energy = -181.00682420 Ry Harris-Foulkes estimate = -181.05335860 Ry estimated scf accuracy < 0.19849117 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-04, avg # of iterations = 1.2 negative rho (up, down): 1.748E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.2552 Ry au, -8.2738 Debye Ion. dipole -3.2503 Ry au, -8.2614 Debye Dipole 0.8626 Ry au, 2.1924 Debye Dipole field 0.0049 Ry au, Potential amp. -0.6950 Ry Total length 70.9426 bohr total cpu time spent up to now is 82.2 secs total energy = -181.02308642 Ry Harris-Foulkes estimate = -181.02757350 Ry estimated scf accuracy < 0.02300567 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-05, avg # of iterations = 3.0 negative rho (up, down): 1.841E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.2551 Ry au, -8.2738 Debye Ion. dipole -3.2503 Ry au, -8.2614 Debye Dipole 0.8569 Ry au, 2.1781 Debye Dipole field 0.0049 Ry au, Potential amp. -0.6904 Ry Total length 70.9426 bohr total cpu time spent up to now is 94.7 secs total energy = -181.02509624 Ry Harris-Foulkes estimate = -181.02590182 Ry estimated scf accuracy < 0.00228448 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-06, avg # of iterations = 3.1 negative rho (up, down): 1.865E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.2551 Ry au, -8.2736 Debye Ion. dipole -3.2503 Ry au, -8.2614 Debye Dipole 0.8476 Ry au, 2.1545 Debye Dipole field 0.0048 Ry au, Potential amp. -0.6829 Ry Total length 70.9426 bohr total cpu time spent up to now is 108.8 secs total energy = -181.02557385 Ry Harris-Foulkes estimate = -181.02574730 Ry estimated scf accuracy < 0.00051111 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 2.1 negative rho (up, down): 1.879E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.2551 Ry au, -8.2736 Debye Ion. dipole -3.2503 Ry au, -8.2614 Debye Dipole 0.8428 Ry au, 2.1422 Debye Dipole field 0.0048 Ry au, Potential amp. -0.6790 Ry Total length 70.9426 bohr total cpu time spent up to now is 120.1 secs total energy = -181.02558385 Ry Harris-Foulkes estimate = -181.02565837 Ry estimated scf accuracy < 0.00012581 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 2.3 negative rho (up, down): 1.880E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.2551 Ry au, -8.2735 Debye Ion. dipole -3.2503 Ry au, -8.2614 Debye Dipole 0.8418 Ry au, 2.1396 Debye Dipole field 0.0048 Ry au, Potential amp. -0.6782 Ry Total length 70.9426 bohr total cpu time spent up to now is 131.9 secs total energy = -181.02560252 Ry Harris-Foulkes estimate = -181.02561280 Ry estimated scf accuracy < 0.00000171 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-09, avg # of iterations = 4.0 negative rho (up, down): 1.876E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.2551 Ry au, -8.2735 Debye Ion. dipole -3.2503 Ry au, -8.2614 Debye Dipole 0.8421 Ry au, 2.1405 Debye Dipole field 0.0048 Ry au, Potential amp. -0.6785 Ry Total length 70.9426 bohr total cpu time spent up to now is 149.3 secs total energy = -181.02560515 Ry Harris-Foulkes estimate = -181.02560216 Ry estimated scf accuracy < 0.00000139 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-09, avg # of iterations = 1.6 negative rho (up, down): 1.877E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.2551 Ry au, -8.2735 Debye Ion. dipole -3.2503 Ry au, -8.2614 Debye Dipole 0.8422 Ry au, 2.1406 Debye Dipole field 0.0048 Ry au, Potential amp. -0.6785 Ry Total length 70.9426 bohr total cpu time spent up to now is 160.2 secs total energy = -181.02560523 Ry Harris-Foulkes estimate = -181.02560496 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-10, avg # of iterations = 2.8 negative rho (up, down): 1.877E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.2551 Ry au, -8.2735 Debye Ion. dipole -3.2503 Ry au, -8.2614 Debye Dipole 0.8421 Ry au, 2.1405 Debye Dipole field 0.0048 Ry au, Potential amp. -0.6785 Ry Total length 70.9426 bohr total cpu time spent up to now is 173.0 secs total energy = -181.02560525 Ry Harris-Foulkes estimate = -181.02560553 Ry estimated scf accuracy < 8.6E-09 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 2.6 negative rho (up, down): 1.877E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -3.2551 Ry au, -8.2735 Debye Ion. dipole -3.2503 Ry au, -8.2614 Debye Dipole 0.8421 Ry au, 2.1405 Debye Dipole field 0.0048 Ry au, Potential amp. -0.6785 Ry Total length 70.9426 bohr total cpu time spent up to now is 186.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13265 PWs) bands (ev): -64.7797 -39.0262 -38.7480 -38.7480 -18.2104 -16.7738 -9.7523 -6.7859 -6.7859 -5.6482 -5.6147 -5.6147 -3.9446 -1.1870 -1.1870 -0.8547 -0.8547 occupation numbers 1.0000 1.0000 1.0000 1.0000 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): -64.7781 -39.0230 -38.7642 -38.7516 -18.1495 -16.7504 -9.6839 -6.9181 -6.7208 -6.1193 -5.7120 -5.2274 -3.9771 -1.2857 -1.0887 -1.0179 -0.9159 occupation numbers 1.0000 1.0000 1.0000 1.0000 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): -64.7735 -39.0139 -38.8100 -38.7620 -17.9725 -16.6824 -9.4967 -7.2556 -6.6349 -6.5331 -5.9638 -5.0035 -4.1060 -1.4689 -1.3121 -1.1310 -0.7814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9316 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2165 0.0000 ( 13236 PWs) bands (ev): -64.7666 -39.0003 -38.8779 -38.7775 -17.6954 -16.5760 -9.2623 -7.6546 -7.1546 -6.3047 -6.2299 -5.0282 -4.3841 -1.6800 -1.3607 -1.3038 -0.4389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7585 -38.9841 -38.9572 -38.7956 -17.3460 -16.4425 -9.1585 -7.9205 -7.6593 -6.6253 -5.8902 -5.2307 -4.7543 -1.7445 -1.5761 -1.0171 -0.1113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7503 -39.0355 -38.9679 -38.8137 -16.9653 -16.2985 -9.3355 -8.1581 -7.9354 -6.9161 -5.5336 -5.4669 -5.0088 -1.7230 -1.6537 -0.6313 0.1467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7434 -39.1011 -38.9541 -38.8290 -16.6106 -16.1656 -9.6282 -8.5443 -7.9930 -7.1391 -5.6502 -5.2341 -4.9782 -1.7812 -1.4842 -0.2928 0.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7388 -39.1446 -38.9449 -38.8392 -16.3538 -16.0678 -9.8624 -8.8070 -8.1072 -7.2783 -5.7592 -5.0415 -4.7695 -1.7751 -1.3106 -0.0878 0.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7372 -39.1599 -38.9416 -38.8428 -16.2602 -16.0302 -9.9509 -8.8998 -8.1642 -7.3255 -5.7947 -4.9764 -4.6553 -1.7624 -1.2296 -0.0247 0.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7750 -39.0169 -38.7947 -38.7591 -18.0306 -16.7047 -9.5554 -7.1510 -6.5966 -6.4786 -5.9250 -5.0129 -4.0574 -1.4351 -1.2484 -1.0861 -0.8435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0277 0.0000 0.0000 0.0000 0.0000 k = 0.0625 0.1804 0.0000 ( 13235 PWs) bands (ev): -64.7692 -39.0055 -38.8503 -38.7733 -17.8033 -16.6172 -9.3381 -7.5140 -6.9226 -6.3729 -6.2796 -4.9033 -4.2618 -1.6306 -1.4238 -1.2876 -0.5084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7617 -38.9906 -38.9222 -38.7918 -17.4895 -16.4967 -9.1508 -7.8374 -7.4059 -6.6538 -6.0723 -5.0063 -4.5915 -1.7990 -1.4762 -1.2862 -0.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7536 -38.9991 -38.9744 -38.8118 -17.1228 -16.3565 -9.1976 -7.9724 -7.8758 -6.9397 -5.7988 -5.2362 -4.8904 -1.8528 -1.5554 -0.9553 0.1424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7461 -39.0694 -38.9594 -38.8302 -16.7519 -16.2158 -9.4518 -8.3860 -7.9272 -7.1353 -5.6258 -5.4623 -4.9242 -1.8206 -1.5151 -0.5714 0.3215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7403 -39.1227 -38.9479 -38.8442 -16.4417 -16.0976 -9.7137 -8.7404 -8.0241 -7.2540 -5.6810 -5.4281 -4.7415 -1.7637 -1.3804 -0.2354 0.3650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7372 -39.1513 -38.9416 -38.8518 -16.2638 -16.0267 -9.8712 -8.9332 -8.1290 -7.3095 -5.7764 -5.3143 -4.5635 -1.7450 -1.2282 0.0002 0.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7629 -38.9928 -38.9076 -38.7927 -17.5388 -16.5151 -9.1514 -7.7944 -7.2348 -6.7915 -6.1530 -4.8532 -4.5206 -1.8310 -1.4803 -1.4140 -0.1277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7554 -38.9779 -38.9734 -38.8168 -17.2060 -16.3862 -9.1020 -7.9135 -7.6829 -7.1440 -6.0095 -4.9752 -4.7858 -1.9675 -1.4887 -1.2801 0.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7478 -39.0381 -38.9629 -38.8413 -16.8450 -16.2460 -9.2673 -8.2345 -7.8500 -7.2761 -6.0271 -5.1990 -4.8787 -1.9302 -1.4669 -0.9672 0.4223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7414 -39.0923 -38.9502 -38.8621 -16.5113 -16.1153 -9.4922 -8.7004 -7.8797 -7.3048 -6.0374 -5.4716 -4.7484 -1.7681 -1.4120 -0.6159 0.4829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7372 -39.1282 -38.9417 -38.8761 -16.2726 -16.0179 -9.6603 -9.0086 -8.0192 -7.2865 -5.9731 -5.6813 -4.5435 -1.7445 -1.2043 -0.3144 0.4109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7357 -39.1407 -38.9387 -38.8810 -16.1866 -15.9800 -9.7217 -9.1161 -8.0922 -7.2715 -5.9466 -5.7537 -4.4362 -1.7843 -1.0630 -0.1701 0.3342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7485 -39.0240 -38.9642 -38.8483 -16.8773 -16.2560 -9.1854 -8.1540 -7.8125 -7.3691 -6.2027 -5.0643 -4.8661 -1.9801 -1.4451 -1.1489 0.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7421 -39.0677 -38.9514 -38.8802 -16.5496 -16.1231 -9.3194 -8.6754 -7.7117 -7.3712 -6.5008 -5.3069 -4.7811 -1.7954 -1.4083 -0.9174 0.6132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7372 -39.0994 -38.9417 -38.9059 -16.2814 -16.0089 -9.4160 -9.0770 -7.8204 -7.2834 -6.6283 -5.5955 -4.5810 -1.7797 -1.1665 -0.6896 0.6484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7345 -39.1160 -38.9364 -38.9203 -16.1317 -15.9387 -9.4591 -9.2862 -7.9969 -7.1887 -6.6311 -5.7981 -4.3793 -1.9291 -0.8570 -0.5528 0.6358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7372 -39.0844 -38.9417 -38.9213 -16.2850 -16.0052 -9.3033 -9.1020 -7.6241 -7.2968 -7.0061 -5.5494 -4.6032 -1.7999 -1.1520 -0.8356 0.7521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7339 -39.0896 -38.9549 -38.9352 -16.1035 -15.9144 -9.4203 -9.1784 -7.8169 -7.2605 -7.1132 -5.8179 -4.3531 -2.0495 -0.8203 -0.6994 0.8555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7327 -39.0896 -38.9685 -38.9329 -16.0404 -15.8783 -9.5233 -9.0992 -8.0038 -7.2647 -7.0350 -5.9478 -4.2132 -2.2009 -0.7885 -0.5178 0.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -64.7321 -39.0685 -38.9972 -38.9317 -16.0091 -15.8555 -9.6000 -8.8619 -8.0706 -7.5448 -6.9537 -6.0263 -4.1296 -2.3351 -0.8732 -0.3889 1.0062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0741 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -4.0851 ev ! total energy = -181.02560526 Ry Harris-Foulkes estimate = -181.02560538 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -2649.72761727 Ry hartree contribution = 1320.02921659 Ry xc contribution = -42.50452607 Ry ewald contribution = 1179.75742402 Ry electric field correction = 0.00402709 Ry monopole field correction = 11.41585672 Ry smearing contrib. (-TS) = 0.00001366 Ry convergence has been achieved in 13 iterations negative rho (up, down): 1.877E-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 0.00040525 atom 2 type 1 force = 0.00000000 -0.00000000 -0.00018992 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00023776 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.21377254 atom 2 type 1 force = 0.00000000 0.00000000 0.01153215 atom 3 type 2 force = 0.00000000 0.00000000 -0.17883232 The ionic contribution to forces atom 1 type 2 force = -0.00000000 0.00000005 -41.10661448 atom 2 type 1 force = 0.00000000 -0.00000006 -0.00839692 atom 3 type 2 force = 0.00000000 0.00000002 41.11501140 The local contribution to forces atom 1 type 2 force = 0.00000000 0.00000012 41.12608384 atom 2 type 1 force = -0.00000000 -0.00000022 0.48881213 atom 3 type 2 force = -0.00000000 0.00000002 -40.74567265 The core correction contribution to forces atom 1 type 2 force = 0.00000000 -0.00000001 -0.00180442 atom 2 type 1 force = -0.00000000 0.00000000 0.00083044 atom 3 type 2 force = -0.00000000 -0.00000000 0.00072092 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 0.00004838 atom 2 type 1 force = -0.00000000 0.00000000 -0.00002647 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00005357 Monopole contribution to forces: atom 1 type 2 force = 0.00000000 0.00000000 -0.17369676 atom 2 type 1 force = 0.00000000 0.00000000 -0.35904561 atom 3 type 2 force = 0.00000000 0.00000000 -0.13402769 Total force = 0.000507 Total SCF correction = 0.000077 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 = -181.0256052556 Ry Begin final coordinates ATOMIC_POSITIONS (alat) S 0.500000000 0.288675130 1.863316950 Mo 0.000000000 0.577350270 2.350404949 S 0.000000000 -0.577350270 2.838203782 End final coordinates Writing output data file single_+0.10.save init_run : 7.62s CPU 8.01s WALL ( 1 calls) electrons : 171.11s CPU 177.92s WALL ( 1 calls) forces : 1.85s CPU 2.12s WALL ( 1 calls) Called by init_run: wfcinit : 5.44s CPU 5.49s WALL ( 1 calls) wfcinit:atom : 0.11s CPU 0.12s WALL ( 30 calls) wfcinit:wfcr : 4.78s CPU 4.82s WALL ( 30 calls) potinit : 0.28s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 131.79s CPU 132.34s WALL ( 13 calls) sum_band : 31.39s CPU 34.55s WALL ( 13 calls) v_of_rho : 1.21s CPU 1.22s WALL ( 14 calls) v_h : 0.24s CPU 0.24s WALL ( 14 calls) v_xc : 0.51s CPU 0.52s WALL ( 15 calls) newd : 6.02s CPU 9.38s WALL ( 14 calls) mix_rho : 1.01s CPU 1.01s WALL ( 13 calls) Called by c_bands: init_us_2 : 3.92s CPU 3.93s WALL ( 840 calls) cegterg : 120.76s CPU 121.26s WALL ( 390 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 390 calls) addusdens : 8.08s CPU 11.20s WALL ( 13 calls) Called by *egterg: h_psi : 100.10s CPU 100.36s WALL ( 1544 calls) s_psi : 4.20s CPU 4.21s WALL ( 1544 calls) g_psi : 0.95s CPU 0.96s WALL ( 1124 calls) cdiaghg : 0.87s CPU 0.88s WALL ( 1514 calls) cegterg:over : 6.46s CPU 6.47s WALL ( 1124 calls) cegterg:upda : 5.31s CPU 5.31s WALL ( 1124 calls) cegterg:last : 2.63s CPU 2.62s WALL ( 419 calls) Called by h_psi: h_psi:pot : 99.28s CPU 99.52s WALL ( 1544 calls) h_psi:calbec : 4.46s CPU 4.45s WALL ( 1544 calls) vloc_psi : 90.63s CPU 90.82s WALL ( 1544 calls) add_vuspsi : 4.19s CPU 4.23s WALL ( 1544 calls) General routines calbec : 6.35s CPU 6.35s WALL ( 2054 calls) fft : 1.13s CPU 1.15s WALL ( 126 calls) ffts : 0.08s CPU 0.08s WALL ( 27 calls) fftw : 86.38s CPU 86.51s WALL ( 44154 calls) interpolate : 0.40s CPU 0.41s WALL ( 27 calls) davcio : 0.01s CPU 1.03s WALL ( 30 calls) Parallel routines fft_scatter : 10.28s CPU 10.35s WALL ( 44307 calls) PWSCF : 3m 1.19s CPU 3m 9.79s WALL This run was terminated on: 21:21:37 18Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=