Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 21:31:12 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 Atomic positions and unit cell read from directory: /scratch/scitas/nvarini/espresso_trunk_svn/tempdir/single_+0.10_nob.save/ 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 17667 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 Exchange-correlation = LDA ( 1 1 0 0 0 0) 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= 109 Marzari-Vanderbilt smearing, width (Ry)= 0.0020 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0183486 k( 2) = ( 0.0151515 0.0087477 0.0000000), wk = 0.0183486 k( 3) = ( 0.0303030 0.0174955 0.0000000), wk = 0.0183486 k( 4) = ( 0.0454545 0.0262432 0.0000000), wk = 0.0183486 k( 5) = ( 0.0606061 0.0349909 0.0000000), wk = 0.0183486 k( 6) = ( 0.0757576 0.0437387 0.0000000), wk = 0.0183486 k( 7) = ( 0.0909091 0.0524864 0.0000000), wk = 0.0183486 k( 8) = ( 0.1060606 0.0612341 0.0000000), wk = 0.0183486 k( 9) = ( 0.1212121 0.0699819 0.0000000), wk = 0.0183486 k( 10) = ( 0.1363636 0.0787296 0.0000000), wk = 0.0183486 k( 11) = ( 0.1515152 0.0874773 0.0000000), wk = 0.0183486 k( 12) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0183486 k( 13) = ( 0.1818182 0.1049728 0.0000000), wk = 0.0183486 k( 14) = ( 0.1969697 0.1137205 0.0000000), wk = 0.0183486 k( 15) = ( 0.2121212 0.1224682 0.0000000), wk = 0.0183486 k( 16) = ( 0.2272727 0.1312160 0.0000000), wk = 0.0183486 k( 17) = ( 0.2424242 0.1399637 0.0000000), wk = 0.0183486 k( 18) = ( 0.2575758 0.1487114 0.0000000), wk = 0.0183486 k( 19) = ( 0.2727273 0.1574592 0.0000000), wk = 0.0183486 k( 20) = ( 0.2878788 0.1662069 0.0000000), wk = 0.0183486 k( 21) = ( 0.3030303 0.1749546 0.0000000), wk = 0.0183486 k( 22) = ( 0.3181818 0.1837024 0.0000000), wk = 0.0183486 k( 23) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0183486 k( 24) = ( 0.3484848 0.2011978 0.0000000), wk = 0.0183486 k( 25) = ( 0.3636364 0.2099456 0.0000000), wk = 0.0183486 k( 26) = ( 0.3787879 0.2186933 0.0000000), wk = 0.0183486 k( 27) = ( 0.3939394 0.2274410 0.0000000), wk = 0.0183486 k( 28) = ( 0.4090909 0.2361887 0.0000000), wk = 0.0183486 k( 29) = ( 0.4242424 0.2449365 0.0000000), wk = 0.0183486 k( 30) = ( 0.4393939 0.2536842 0.0000000), wk = 0.0183486 k( 31) = ( 0.4545455 0.2624319 0.0000000), wk = 0.0183486 k( 32) = ( 0.4696970 0.2711797 0.0000000), wk = 0.0183486 k( 33) = ( 0.4848485 0.2799274 0.0000000), wk = 0.0183486 k( 34) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0183486 k( 35) = ( 0.5066666 0.2771281 0.0000000), wk = 0.0183486 k( 36) = ( 0.5133333 0.2655811 0.0000000), wk = 0.0183486 k( 37) = ( 0.5199999 0.2540341 0.0000000), wk = 0.0183486 k( 38) = ( 0.5266666 0.2424871 0.0000000), wk = 0.0183486 k( 39) = ( 0.5333332 0.2309401 0.0000000), wk = 0.0183486 k( 40) = ( 0.5399998 0.2193931 0.0000000), wk = 0.0183486 k( 41) = ( 0.5466665 0.2078461 0.0000000), wk = 0.0183486 k( 42) = ( 0.5533331 0.1962991 0.0000000), wk = 0.0183486 k( 43) = ( 0.5599998 0.1847521 0.0000000), wk = 0.0183486 k( 44) = ( 0.5666664 0.1732051 0.0000000), wk = 0.0183486 k( 45) = ( 0.5733330 0.1616581 0.0000000), wk = 0.0183486 k( 46) = ( 0.5799997 0.1501111 0.0000000), wk = 0.0183486 k( 47) = ( 0.5866663 0.1385641 0.0000000), wk = 0.0183486 k( 48) = ( 0.5933330 0.1270171 0.0000000), wk = 0.0183486 k( 49) = ( 0.5999996 0.1154701 0.0000000), wk = 0.0183486 k( 50) = ( 0.6066662 0.1039230 0.0000000), wk = 0.0183486 k( 51) = ( 0.6133329 0.0923760 0.0000000), wk = 0.0183486 k( 52) = ( 0.6199995 0.0808290 0.0000000), wk = 0.0183486 k( 53) = ( 0.6266662 0.0692820 0.0000000), wk = 0.0183486 k( 54) = ( 0.6333328 0.0577350 0.0000000), wk = 0.0183486 k( 55) = ( 0.6399994 0.0461880 0.0000000), wk = 0.0183486 k( 56) = ( 0.6466661 0.0346410 0.0000000), wk = 0.0183486 k( 57) = ( 0.6533327 0.0230940 0.0000000), wk = 0.0183486 k( 58) = ( 0.6599994 0.0115470 0.0000000), wk = 0.0183486 k( 59) = ( 0.6666660 0.0000000 0.0000000), wk = 0.0183486 k( 60) = ( 0.6533327 0.0000000 0.0000000), wk = 0.0183486 k( 61) = ( 0.6399994 0.0000000 0.0000000), wk = 0.0183486 k( 62) = ( 0.6266660 0.0000000 0.0000000), wk = 0.0183486 k( 63) = ( 0.6133327 0.0000000 0.0000000), wk = 0.0183486 k( 64) = ( 0.5999994 0.0000000 0.0000000), wk = 0.0183486 k( 65) = ( 0.5866661 0.0000000 0.0000000), wk = 0.0183486 k( 66) = ( 0.5733328 0.0000000 0.0000000), wk = 0.0183486 k( 67) = ( 0.5599994 0.0000000 0.0000000), wk = 0.0183486 k( 68) = ( 0.5466661 0.0000000 0.0000000), wk = 0.0183486 k( 69) = ( 0.5333328 0.0000000 0.0000000), wk = 0.0183486 k( 70) = ( 0.5199995 0.0000000 0.0000000), wk = 0.0183486 k( 71) = ( 0.5066662 0.0000000 0.0000000), wk = 0.0183486 k( 72) = ( 0.4933328 0.0000000 0.0000000), wk = 0.0183486 k( 73) = ( 0.4799995 0.0000000 0.0000000), wk = 0.0183486 k( 74) = ( 0.4666662 0.0000000 0.0000000), wk = 0.0183486 k( 75) = ( 0.4533329 0.0000000 0.0000000), wk = 0.0183486 k( 76) = ( 0.4399996 0.0000000 0.0000000), wk = 0.0183486 k( 77) = ( 0.4266662 0.0000000 0.0000000), wk = 0.0183486 k( 78) = ( 0.4133329 0.0000000 0.0000000), wk = 0.0183486 k( 79) = ( 0.3999996 0.0000000 0.0000000), wk = 0.0183486 k( 80) = ( 0.3866663 0.0000000 0.0000000), wk = 0.0183486 k( 81) = ( 0.3733330 0.0000000 0.0000000), wk = 0.0183486 k( 82) = ( 0.3599996 0.0000000 0.0000000), wk = 0.0183486 k( 83) = ( 0.3466663 0.0000000 0.0000000), wk = 0.0183486 k( 84) = ( 0.3333330 0.0000000 0.0000000), wk = 0.0183486 k( 85) = ( 0.3199997 0.0000000 0.0000000), wk = 0.0183486 k( 86) = ( 0.3066664 0.0000000 0.0000000), wk = 0.0183486 k( 87) = ( 0.2933330 0.0000000 0.0000000), wk = 0.0183486 k( 88) = ( 0.2799997 0.0000000 0.0000000), wk = 0.0183486 k( 89) = ( 0.2666664 0.0000000 0.0000000), wk = 0.0183486 k( 90) = ( 0.2533331 0.0000000 0.0000000), wk = 0.0183486 k( 91) = ( 0.2399998 0.0000000 0.0000000), wk = 0.0183486 k( 92) = ( 0.2266664 0.0000000 0.0000000), wk = 0.0183486 k( 93) = ( 0.2133331 0.0000000 0.0000000), wk = 0.0183486 k( 94) = ( 0.1999998 0.0000000 0.0000000), wk = 0.0183486 k( 95) = ( 0.1866665 0.0000000 0.0000000), wk = 0.0183486 k( 96) = ( 0.1733332 0.0000000 0.0000000), wk = 0.0183486 k( 97) = ( 0.1599998 0.0000000 0.0000000), wk = 0.0183486 k( 98) = ( 0.1466665 0.0000000 0.0000000), wk = 0.0183486 k( 99) = ( 0.1333332 0.0000000 0.0000000), wk = 0.0183486 k( 100) = ( 0.1199999 0.0000000 0.0000000), wk = 0.0183486 k( 101) = ( 0.1066666 0.0000000 0.0000000), wk = 0.0183486 k( 102) = ( 0.0933332 0.0000000 0.0000000), wk = 0.0183486 k( 103) = ( 0.0799999 0.0000000 0.0000000), wk = 0.0183486 k( 104) = ( 0.0666666 0.0000000 0.0000000), wk = 0.0183486 k( 105) = ( 0.0533333 0.0000000 0.0000000), wk = 0.0183486 k( 106) = ( 0.0400000 0.0000000 0.0000000), wk = 0.0183486 k( 107) = ( 0.0266666 0.0000000 0.0000000), wk = 0.0183486 k( 108) = ( 0.0133333 0.0000000 0.0000000), wk = 0.0183486 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0183486 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0183486 k( 2) = ( 0.0151515 0.0000000 0.0000000), wk = 0.0183486 k( 3) = ( 0.0303030 0.0000000 0.0000000), wk = 0.0183486 k( 4) = ( 0.0454545 0.0000000 0.0000000), wk = 0.0183486 k( 5) = ( 0.0606061 0.0000000 0.0000000), wk = 0.0183486 k( 6) = ( 0.0757576 0.0000000 0.0000000), wk = 0.0183486 k( 7) = ( 0.0909091 0.0000000 0.0000000), wk = 0.0183486 k( 8) = ( 0.1060606 -0.0000000 0.0000000), wk = 0.0183486 k( 9) = ( 0.1212121 0.0000000 0.0000000), wk = 0.0183486 k( 10) = ( 0.1363636 -0.0000000 0.0000000), wk = 0.0183486 k( 11) = ( 0.1515152 0.0000000 0.0000000), wk = 0.0183486 k( 12) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0183486 k( 13) = ( 0.1818182 0.0000000 0.0000000), wk = 0.0183486 k( 14) = ( 0.1969697 0.0000000 0.0000000), wk = 0.0183486 k( 15) = ( 0.2121212 -0.0000000 0.0000000), wk = 0.0183486 k( 16) = ( 0.2272727 0.0000000 0.0000000), wk = 0.0183486 k( 17) = ( 0.2424242 0.0000000 0.0000000), wk = 0.0183486 k( 18) = ( 0.2575758 -0.0000000 0.0000000), wk = 0.0183486 k( 19) = ( 0.2727273 -0.0000000 0.0000000), wk = 0.0183486 k( 20) = ( 0.2878788 -0.0000000 0.0000000), wk = 0.0183486 k( 21) = ( 0.3030303 0.0000000 0.0000000), wk = 0.0183486 k( 22) = ( 0.3181818 0.0000000 0.0000000), wk = 0.0183486 k( 23) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0183486 k( 24) = ( 0.3484848 0.0000000 0.0000000), wk = 0.0183486 k( 25) = ( 0.3636364 0.0000000 0.0000000), wk = 0.0183486 k( 26) = ( 0.3787879 0.0000000 0.0000000), wk = 0.0183486 k( 27) = ( 0.3939394 0.0000000 0.0000000), wk = 0.0183486 k( 28) = ( 0.4090909 0.0000000 0.0000000), wk = 0.0183486 k( 29) = ( 0.4242424 -0.0000000 0.0000000), wk = 0.0183486 k( 30) = ( 0.4393939 0.0000000 0.0000000), wk = 0.0183486 k( 31) = ( 0.4545455 0.0000000 0.0000000), wk = 0.0183486 k( 32) = ( 0.4696970 -0.0000000 0.0000000), wk = 0.0183486 k( 33) = ( 0.4848485 0.0000000 0.0000000), wk = 0.0183486 k( 34) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0183486 k( 35) = ( 0.5066666 -0.0133333 0.0000000), wk = 0.0183486 k( 36) = ( 0.5133333 -0.0266666 0.0000000), wk = 0.0183486 k( 37) = ( 0.5199999 -0.0400000 0.0000000), wk = 0.0183486 k( 38) = ( 0.5266666 -0.0533333 0.0000000), wk = 0.0183486 k( 39) = ( 0.5333332 -0.0666666 0.0000000), wk = 0.0183486 k( 40) = ( 0.5399998 -0.0799999 0.0000000), wk = 0.0183486 k( 41) = ( 0.5466665 -0.0933332 0.0000000), wk = 0.0183486 k( 42) = ( 0.5533331 -0.1066666 0.0000000), wk = 0.0183486 k( 43) = ( 0.5599998 -0.1199999 0.0000000), wk = 0.0183486 k( 44) = ( 0.5666664 -0.1333332 0.0000000), wk = 0.0183486 k( 45) = ( 0.5733330 -0.1466665 0.0000000), wk = 0.0183486 k( 46) = ( 0.5799997 -0.1599998 0.0000000), wk = 0.0183486 k( 47) = ( 0.5866663 -0.1733332 0.0000000), wk = 0.0183486 k( 48) = ( 0.5933330 -0.1866665 0.0000000), wk = 0.0183486 k( 49) = ( 0.5999996 -0.1999998 0.0000000), wk = 0.0183486 k( 50) = ( 0.6066662 -0.2133331 0.0000000), wk = 0.0183486 k( 51) = ( 0.6133329 -0.2266664 0.0000000), wk = 0.0183486 k( 52) = ( 0.6199995 -0.2399998 0.0000000), wk = 0.0183486 k( 53) = ( 0.6266662 -0.2533331 0.0000000), wk = 0.0183486 k( 54) = ( 0.6333328 -0.2666664 0.0000000), wk = 0.0183486 k( 55) = ( 0.6399994 -0.2799997 0.0000000), wk = 0.0183486 k( 56) = ( 0.6466661 -0.2933330 0.0000000), wk = 0.0183486 k( 57) = ( 0.6533327 -0.3066664 0.0000000), wk = 0.0183486 k( 58) = ( 0.6599994 -0.3199997 0.0000000), wk = 0.0183486 k( 59) = ( 0.6666660 -0.3333330 0.0000000), wk = 0.0183486 k( 60) = ( 0.6533327 -0.3266663 0.0000000), wk = 0.0183486 k( 61) = ( 0.6399994 -0.3199997 0.0000000), wk = 0.0183486 k( 62) = ( 0.6266660 -0.3133330 0.0000000), wk = 0.0183486 k( 63) = ( 0.6133327 -0.3066664 0.0000000), wk = 0.0183486 k( 64) = ( 0.5999994 -0.2999997 0.0000000), wk = 0.0183486 k( 65) = ( 0.5866661 -0.2933330 0.0000000), wk = 0.0183486 k( 66) = ( 0.5733328 -0.2866664 0.0000000), wk = 0.0183486 k( 67) = ( 0.5599994 -0.2799997 0.0000000), wk = 0.0183486 k( 68) = ( 0.5466661 -0.2733331 0.0000000), wk = 0.0183486 k( 69) = ( 0.5333328 -0.2666664 0.0000000), wk = 0.0183486 k( 70) = ( 0.5199995 -0.2599997 0.0000000), wk = 0.0183486 k( 71) = ( 0.5066662 -0.2533331 0.0000000), wk = 0.0183486 k( 72) = ( 0.4933328 -0.2466664 0.0000000), wk = 0.0183486 k( 73) = ( 0.4799995 -0.2399998 0.0000000), wk = 0.0183486 k( 74) = ( 0.4666662 -0.2333331 0.0000000), wk = 0.0183486 k( 75) = ( 0.4533329 -0.2266664 0.0000000), wk = 0.0183486 k( 76) = ( 0.4399996 -0.2199998 0.0000000), wk = 0.0183486 k( 77) = ( 0.4266662 -0.2133331 0.0000000), wk = 0.0183486 k( 78) = ( 0.4133329 -0.2066665 0.0000000), wk = 0.0183486 k( 79) = ( 0.3999996 -0.1999998 0.0000000), wk = 0.0183486 k( 80) = ( 0.3866663 -0.1933331 0.0000000), wk = 0.0183486 k( 81) = ( 0.3733330 -0.1866665 0.0000000), wk = 0.0183486 k( 82) = ( 0.3599996 -0.1799998 0.0000000), wk = 0.0183486 k( 83) = ( 0.3466663 -0.1733332 0.0000000), wk = 0.0183486 k( 84) = ( 0.3333330 -0.1666665 0.0000000), wk = 0.0183486 k( 85) = ( 0.3199997 -0.1599998 0.0000000), wk = 0.0183486 k( 86) = ( 0.3066664 -0.1533332 0.0000000), wk = 0.0183486 k( 87) = ( 0.2933330 -0.1466665 0.0000000), wk = 0.0183486 k( 88) = ( 0.2799997 -0.1399999 0.0000000), wk = 0.0183486 k( 89) = ( 0.2666664 -0.1333332 0.0000000), wk = 0.0183486 k( 90) = ( 0.2533331 -0.1266665 0.0000000), wk = 0.0183486 k( 91) = ( 0.2399998 -0.1199999 0.0000000), wk = 0.0183486 k( 92) = ( 0.2266664 -0.1133332 0.0000000), wk = 0.0183486 k( 93) = ( 0.2133331 -0.1066666 0.0000000), wk = 0.0183486 k( 94) = ( 0.1999998 -0.0999999 0.0000000), wk = 0.0183486 k( 95) = ( 0.1866665 -0.0933332 0.0000000), wk = 0.0183486 k( 96) = ( 0.1733332 -0.0866666 0.0000000), wk = 0.0183486 k( 97) = ( 0.1599998 -0.0799999 0.0000000), wk = 0.0183486 k( 98) = ( 0.1466665 -0.0733333 0.0000000), wk = 0.0183486 k( 99) = ( 0.1333332 -0.0666666 0.0000000), wk = 0.0183486 k( 100) = ( 0.1199999 -0.0599999 0.0000000), wk = 0.0183486 k( 101) = ( 0.1066666 -0.0533333 0.0000000), wk = 0.0183486 k( 102) = ( 0.0933332 -0.0466666 0.0000000), wk = 0.0183486 k( 103) = ( 0.0799999 -0.0400000 0.0000000), wk = 0.0183486 k( 104) = ( 0.0666666 -0.0333333 0.0000000), wk = 0.0183486 k( 105) = ( 0.0533333 -0.0266666 0.0000000), wk = 0.0183486 k( 106) = ( 0.0400000 -0.0200000 0.0000000), wk = 0.0183486 k( 107) = ( 0.0266666 -0.0133333 0.0000000), wk = 0.0183486 k( 108) = ( 0.0133333 -0.0066667 0.0000000), wk = 0.0183486 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0183486 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 > 131.73MB 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 The potential is recalculated from file : /scratch/scitas/nvarini/espresso_trunk_svn/tempdir/single_+0.10_nob.save/charge-density.dat 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 Starting wfc are 21 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.7 secs Computing kpt #: 2 total cpu time spent up to now is 7.0 secs Computing kpt #: 3 total cpu time spent up to now is 9.3 secs Computing kpt #: 4 total cpu time spent up to now is 11.8 secs Computing kpt #: 5 total cpu time spent up to now is 14.1 secs Computing kpt #: 6 total cpu time spent up to now is 16.3 secs Computing kpt #: 7 total cpu time spent up to now is 18.6 secs Computing kpt #: 8 total cpu time spent up to now is 21.0 secs Computing kpt #: 9 total cpu time spent up to now is 23.2 secs Computing kpt #: 10 total cpu time spent up to now is 25.5 secs Computing kpt #: 11 total cpu time spent up to now is 27.8 secs Computing kpt #: 12 total cpu time spent up to now is 30.1 secs Computing kpt #: 13 total cpu time spent up to now is 32.3 secs Computing kpt #: 14 total cpu time spent up to now is 34.6 secs Computing kpt #: 15 total cpu time spent up to now is 39.7 secs Computing kpt #: 16 total cpu time spent up to now is 45.5 secs Computing kpt #: 17 total cpu time spent up to now is 48.1 secs Computing kpt #: 18 total cpu time spent up to now is 50.4 secs Computing kpt #: 19 total cpu time spent up to now is 52.6 secs Computing kpt #: 20 total cpu time spent up to now is 54.8 secs Computing kpt #: 21 total cpu time spent up to now is 57.1 secs Computing kpt #: 22 total cpu time spent up to now is 59.6 secs Computing kpt #: 23 total cpu time spent up to now is 62.1 secs Computing kpt #: 24 total cpu time spent up to now is 64.6 secs Computing kpt #: 25 total cpu time spent up to now is 67.1 secs Computing kpt #: 26 total cpu time spent up to now is 69.6 secs Computing kpt #: 27 total cpu time spent up to now is 72.2 secs Computing kpt #: 28 total cpu time spent up to now is 75.1 secs Computing kpt #: 29 total cpu time spent up to now is 77.6 secs Computing kpt #: 30 total cpu time spent up to now is 82.6 secs Computing kpt #: 31 total cpu time spent up to now is 85.3 secs Computing kpt #: 32 total cpu time spent up to now is 88.2 secs Computing kpt #: 33 total cpu time spent up to now is 90.8 secs Computing kpt #: 34 total cpu time spent up to now is 93.4 secs Computing kpt #: 35 total cpu time spent up to now is 96.0 secs Computing kpt #: 36 total cpu time spent up to now is 99.4 secs Computing kpt #: 37 total cpu time spent up to now is 102.3 secs Computing kpt #: 38 total cpu time spent up to now is 104.9 secs Computing kpt #: 39 total cpu time spent up to now is 107.5 secs Computing kpt #: 40 total cpu time spent up to now is 110.1 secs Computing kpt #: 41 total cpu time spent up to now is 112.8 secs Computing kpt #: 42 total cpu time spent up to now is 115.4 secs Computing kpt #: 43 total cpu time spent up to now is 118.0 secs Computing kpt #: 44 total cpu time spent up to now is 120.7 secs Computing kpt #: 45 total cpu time spent up to now is 123.4 secs Computing kpt #: 46 total cpu time spent up to now is 126.0 secs Computing kpt #: 47 total cpu time spent up to now is 128.6 secs Computing kpt #: 48 total cpu time spent up to now is 131.2 secs Computing kpt #: 49 total cpu time spent up to now is 133.9 secs Computing kpt #: 50 total cpu time spent up to now is 138.9 secs Computing kpt #: 51 total cpu time spent up to now is 146.2 secs Computing kpt #: 52 total cpu time spent up to now is 149.0 secs Computing kpt #: 53 total cpu time spent up to now is 152.4 secs Computing kpt #: 54 total cpu time spent up to now is 155.1 secs Computing kpt #: 55 total cpu time spent up to now is 157.9 secs Computing kpt #: 56 total cpu time spent up to now is 160.7 secs Computing kpt #: 57 total cpu time spent up to now is 164.2 secs Computing kpt #: 58 total cpu time spent up to now is 167.5 secs Computing kpt #: 59 total cpu time spent up to now is 171.4 secs Computing kpt #: 60 total cpu time spent up to now is 174.6 secs Computing kpt #: 61 total cpu time spent up to now is 179.0 secs Computing kpt #: 62 total cpu time spent up to now is 182.3 secs Computing kpt #: 63 total cpu time spent up to now is 184.8 secs Computing kpt #: 64 total cpu time spent up to now is 187.4 secs Computing kpt #: 65 total cpu time spent up to now is 190.0 secs Computing kpt #: 66 total cpu time spent up to now is 192.7 secs Computing kpt #: 67 total cpu time spent up to now is 195.3 secs Computing kpt #: 68 total cpu time spent up to now is 210.1 secs Computing kpt #: 69 total cpu time spent up to now is 212.7 secs Computing kpt #: 70 total cpu time spent up to now is 215.3 secs Computing kpt #: 71 total cpu time spent up to now is 217.9 secs Computing kpt #: 72 total cpu time spent up to now is 220.4 secs Computing kpt #: 73 total cpu time spent up to now is 224.4 secs Computing kpt #: 74 total cpu time spent up to now is 227.7 secs Computing kpt #: 75 total cpu time spent up to now is 231.0 secs Computing kpt #: 76 total cpu time spent up to now is 234.2 secs Computing kpt #: 77 total cpu time spent up to now is 236.7 secs Computing kpt #: 78 total cpu time spent up to now is 239.2 secs Computing kpt #: 79 total cpu time spent up to now is 241.7 secs Computing kpt #: 80 total cpu time spent up to now is 246.3 secs Computing kpt #: 81 total cpu time spent up to now is 249.5 secs Computing kpt #: 82 total cpu time spent up to now is 252.2 secs Computing kpt #: 83 total cpu time spent up to now is 255.0 secs Computing kpt #: 84 total cpu time spent up to now is 259.0 secs Computing kpt #: 85 total cpu time spent up to now is 261.9 secs Computing kpt #: 86 total cpu time spent up to now is 264.4 secs Computing kpt #: 87 total cpu time spent up to now is 266.6 secs Computing kpt #: 88 total cpu time spent up to now is 268.9 secs Computing kpt #: 89 total cpu time spent up to now is 271.2 secs Computing kpt #: 90 total cpu time spent up to now is 273.4 secs Computing kpt #: 91 total cpu time spent up to now is 275.7 secs Computing kpt #: 92 total cpu time spent up to now is 277.9 secs Computing kpt #: 93 total cpu time spent up to now is 280.2 secs Computing kpt #: 94 total cpu time spent up to now is 282.5 secs Computing kpt #: 95 total cpu time spent up to now is 284.8 secs Computing kpt #: 96 total cpu time spent up to now is 287.0 secs Computing kpt #: 97 total cpu time spent up to now is 289.3 secs Computing kpt #: 98 total cpu time spent up to now is 291.5 secs Computing kpt #: 99 total cpu time spent up to now is 293.8 secs Computing kpt #: 100 total cpu time spent up to now is 296.0 secs Computing kpt #: 101 total cpu time spent up to now is 298.3 secs Computing kpt #: 102 total cpu time spent up to now is 300.6 secs Computing kpt #: 103 total cpu time spent up to now is 303.1 secs Computing kpt #: 104 total cpu time spent up to now is 305.4 secs Computing kpt #: 105 total cpu time spent up to now is 307.8 secs Computing kpt #: 106 total cpu time spent up to now is 310.4 secs Computing kpt #: 107 total cpu time spent up to now is 312.6 secs Computing kpt #: 108 total cpu time spent up to now is 314.9 secs Computing kpt #: 109 total cpu time spent up to now is 317.1 secs ethr = 3.86E-12, avg # of iterations = 22.6 total cpu time spent up to now is 317.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 13265 PWs) bands (ev): -65.4357 -39.6822 -39.4041 -39.4041 -18.8659 -17.4276 -10.4084 -7.4426 -7.4426 -6.3126 -6.2707 -6.2707 -4.6121 -1.8422 -1.8422 -1.5083 -1.5083 k = 0.0152 0.0087 0.0000 ( 13265 PWs) bands (ev): -65.4356 -39.6820 -39.4050 -39.4043 -18.8623 -17.4262 -10.4043 -7.4506 -7.4387 -6.4067 -6.2766 -6.1813 -4.6138 -1.8489 -1.8359 -1.5192 -1.5124 k = 0.0303 0.0175 0.0000 ( 13261 PWs) bands (ev): -65.4353 -39.6814 -39.4079 -39.4049 -18.8515 -17.4221 -10.3921 -7.4746 -7.4271 -6.5225 -6.2942 -6.0797 -4.6190 -1.8682 -1.8173 -1.5508 -1.5242 k = 0.0455 0.0262 0.0000 ( 13267 PWs) bands (ev): -65.4348 -39.6805 -39.4127 -39.4060 -18.8336 -17.4152 -10.3719 -7.5138 -7.4080 -6.6417 -6.3231 -5.9846 -4.6280 -1.8982 -1.7876 -1.6008 -1.5429 k = 0.0606 0.0350 0.0000 ( 13267 PWs) bands (ev): -65.4342 -39.6792 -39.4193 -39.4075 -18.8087 -17.4056 -10.3440 -7.5671 -7.3813 -6.7633 -6.3624 -5.8982 -4.6414 -1.9362 -1.7495 -1.6654 -1.5661 k = 0.0758 0.0437 0.0000 ( 13279 PWs) bands (ev): -65.4333 -39.6776 -39.4277 -39.4094 -18.7768 -17.3934 -10.3089 -7.6330 -7.3473 -6.8864 -6.4110 -5.8220 -4.6601 -1.9788 -1.7400 -1.7116 -1.5858 k = 0.0909 0.0525 0.0000 ( 13269 PWs) bands (ev): -65.4323 -39.6756 -39.4377 -39.4117 -18.7383 -17.3786 -10.2670 -7.7099 -7.3063 -7.0107 -6.4680 -5.7577 -4.6850 -2.0229 -1.8192 -1.7006 -1.5756 k = 0.1061 0.0612 0.0000 ( 13255 PWs) bands (ev): -65.4311 -39.6732 -39.4494 -39.4143 -18.6932 -17.3613 -10.2193 -7.7956 -7.2584 -7.1358 -6.5319 -5.7068 -4.7172 -2.0671 -1.8961 -1.7287 -1.5242 k = 0.1212 0.0700 0.0000 ( 13249 PWs) bands (ev): -65.4298 -39.6706 -39.4626 -39.4173 -18.6418 -17.3416 -10.1666 -7.8881 -7.2614 -7.2042 -6.6015 -5.6705 -4.7576 -2.1131 -1.9612 -1.7734 -1.4544 k = 0.1364 0.0787 0.0000 ( 13251 PWs) bands (ev): -65.4284 -39.6677 -39.4771 -39.4206 -18.5844 -17.3195 -10.1103 -7.9850 -7.3872 -7.1440 -6.6756 -5.6495 -4.8071 -2.1651 -2.0037 -1.8249 -1.3765 k = 0.1515 0.0875 0.0000 ( 13233 PWs) bands (ev): -65.4268 -39.6646 -39.4928 -39.4241 -18.5214 -17.2953 -10.0519 -8.0840 -7.5131 -7.0785 -6.7528 -5.6440 -4.8662 -2.2222 -2.0191 -1.8800 -1.2943 k = 0.1667 0.0962 0.0000 ( 13229 PWs) bands (ev): -65.4251 -39.6612 -39.5095 -39.4279 -18.4530 -17.2691 -9.9936 -8.1822 -7.6389 -7.0092 -6.8308 -5.6531 -4.9348 -2.2778 -2.0106 -1.9367 -1.2099 k = 0.1818 0.1050 0.0000 ( 13236 PWs) bands (ev): -65.4233 -39.6576 -39.5272 -39.4320 -18.3797 -17.2410 -9.9380 -8.2768 -7.7643 -6.9524 -6.8933 -5.6758 -5.0121 -2.3261 -1.9940 -1.9824 -1.1250 k = 0.1970 0.1137 0.0000 ( 13224 PWs) bands (ev): -65.4214 -39.6539 -39.5456 -39.4362 -18.3019 -17.2112 -9.8882 -8.3647 -7.8891 -7.0049 -6.8429 -5.7100 -5.0965 -2.3640 -2.0505 -1.9372 -1.0407 k = 0.2121 0.1225 0.0000 ( 13218 PWs) bands (ev): -65.4195 -39.6500 -39.5646 -39.4405 -18.2201 -17.1799 -9.8481 -8.4426 -8.0130 -7.0840 -6.7623 -5.7537 -5.1859 -2.3905 -2.1055 -1.8776 -0.9583 k = 0.2273 0.1312 0.0000 ( 13208 PWs) bands (ev): -65.4175 -39.6461 -39.5839 -39.4450 -18.1348 -17.1474 -9.8216 -8.5074 -8.1355 -7.1639 -6.6774 -5.8044 -5.2773 -2.4054 -2.1581 -1.8060 -0.8785 k = 0.2424 0.1400 0.0000 ( 13202 PWs) bands (ev): -65.4155 -39.6421 -39.6035 -39.4494 -18.0467 -17.1138 -9.8122 -8.5572 -8.2557 -7.2427 -6.5903 -5.8598 -5.3673 -2.4093 -2.2075 -1.7250 -0.8022 k = 0.2576 0.1487 0.0000 ( 13156 PWs) bands (ev): -65.4134 -39.6381 -39.6230 -39.4540 -17.9563 -17.0794 -9.8217 -8.5928 -8.3721 -7.3193 -6.5021 -5.9179 -5.4525 -2.4031 -2.2530 -1.6369 -0.7299 k = 0.2727 0.1575 0.0000 ( 13192 PWs) bands (ev): -65.4114 -39.6425 -39.6341 -39.4585 -17.8643 -17.0445 -9.8498 -8.6208 -8.4792 -7.3934 -6.4140 -5.9766 -5.5290 -2.3880 -2.2941 -1.5443 -0.6621 k = 0.2879 0.1662 0.0000 ( 13166 PWs) bands (ev): -65.4094 -39.6616 -39.6301 -39.4629 -17.7716 -17.0094 -9.8942 -8.6659 -8.5560 -7.4644 -6.3267 -6.0345 -5.5934 -2.3653 -2.3304 -1.4493 -0.5991 k = 0.3030 0.1750 0.0000 ( 13174 PWs) bands (ev): -65.4075 -39.6803 -39.6262 -39.4672 -17.6788 -16.9745 -9.9510 -8.7516 -8.5837 -7.5318 -6.2414 -6.0903 -5.6426 -2.3614 -2.3361 -1.3541 -0.5411 k = 0.3182 0.1837 0.0000 ( 13180 PWs) bands (ev): -65.4056 -39.6982 -39.6225 -39.4714 -17.5869 -16.9399 -10.0165 -8.8513 -8.5927 -7.5954 -6.1589 -6.1430 -5.6744 -2.3870 -2.3016 -1.2607 -0.4882 k = 0.3333 0.1925 0.0000 ( 13208 PWs) bands (ev): -65.4038 -39.7154 -39.6189 -39.4754 -17.4968 -16.9061 -10.0869 -8.9508 -8.6007 -7.6549 -6.1922 -6.0802 -5.6876 -2.4073 -2.2630 -1.1710 -0.4404 k = 0.3485 0.2012 0.0000 ( 13202 PWs) bands (ev): -65.4021 -39.7316 -39.6155 -39.4791 -17.4096 -16.8734 -10.1593 -9.0462 -8.6128 -7.7099 -6.2373 -6.0060 -5.6824 -2.4222 -2.2212 -1.0865 -0.3975 k = 0.3636 0.2099 0.0000 ( 13200 PWs) bands (ev): -65.4005 -39.7467 -39.6123 -39.4826 -17.3261 -16.8421 -10.2311 -9.1359 -8.6306 -7.7603 -6.2782 -5.9372 -5.6602 -2.4321 -2.1772 -1.0087 -0.3596 k = 0.3788 0.2187 0.0000 ( 13206 PWs) bands (ev): -65.3990 -39.7606 -39.6094 -39.4859 -17.2477 -16.8127 -10.3005 -9.2188 -8.6537 -7.8059 -6.3147 -5.8745 -5.6240 -2.4376 -2.1321 -0.9385 -0.3264 k = 0.3939 0.2274 0.0000 ( 13184 PWs) bands (ev): -65.3977 -39.7731 -39.6067 -39.4888 -17.1752 -16.7854 -10.3656 -9.2940 -8.6808 -7.8465 -6.3468 -5.8183 -5.5775 -2.4393 -2.0870 -0.8767 -0.2977 k = 0.4091 0.2362 0.0000 ( 13204 PWs) bands (ev): -65.3965 -39.7842 -39.6044 -39.4914 -17.1100 -16.7605 -10.4251 -9.3607 -8.7097 -7.8820 -6.3744 -5.7691 -5.5249 -2.4381 -2.0429 -0.8238 -0.2734 k = 0.4242 0.2449 0.0000 ( 13218 PWs) bands (ev): -65.3955 -39.7938 -39.6024 -39.4937 -17.0529 -16.7386 -10.4778 -9.4184 -8.7385 -7.9122 -6.3977 -5.7272 -5.4707 -2.4348 -2.0012 -0.7798 -0.2531 k = 0.4394 0.2537 0.0000 ( 13218 PWs) bands (ev): -65.3947 -39.8017 -39.6007 -39.4955 -17.0049 -16.7198 -10.5224 -9.4664 -8.7649 -7.9370 -6.4166 -5.6928 -5.4193 -2.4304 -1.9635 -0.7447 -0.2369 k = 0.4545 0.2624 0.0000 ( 13230 PWs) bands (ev): -65.3940 -39.8079 -39.5993 -39.4970 -16.9669 -16.7046 -10.5582 -9.5043 -8.7874 -7.9564 -6.4311 -5.6660 -5.3747 -2.4258 -1.9315 -0.7180 -0.2244 k = 0.4697 0.2712 0.0000 ( 13236 PWs) bands (ev): -65.3935 -39.8124 -39.5984 -39.4980 -16.9393 -16.6934 -10.5843 -9.5316 -8.8045 -7.9703 -6.4415 -5.6468 -5.3403 -2.4219 -1.9070 -0.6994 -0.2156 k = 0.4848 0.2799 0.0000 ( 13234 PWs) bands (ev): -65.3932 -39.8151 -39.5978 -39.4987 -16.9227 -16.6865 -10.6003 -9.5481 -8.8152 -7.9786 -6.4477 -5.6353 -5.3186 -2.4193 -1.8915 -0.6884 -0.2104 k = 0.5000 0.2887 0.0000 ( 13238 PWs) bands (ev): -65.3931 -39.8160 -39.5976 -39.4989 -16.9171 -16.6842 -10.6056 -9.5536 -8.8188 -7.9814 -6.4498 -5.6315 -5.3111 -2.4183 -1.8862 -0.6848 -0.2086 k = 0.5067 0.2771 0.0000 ( 13252 PWs) bands (ev): -65.3931 -39.8158 -39.5976 -39.4994 -16.9162 -16.6836 -10.6029 -9.5563 -8.8179 -7.9811 -6.4493 -5.6521 -5.3002 -2.4170 -1.8852 -0.6811 -0.2177 k = 0.5133 0.2656 0.0000 ( 13236 PWs) bands (ev): -65.3931 -39.8151 -39.5975 -39.5007 -16.9135 -16.6817 -10.5949 -9.5644 -8.8153 -7.9800 -6.4481 -5.7073 -5.2737 -2.4135 -1.8822 -0.6701 -0.2441 k = 0.5200 0.2540 0.0000 ( 13230 PWs) bands (ev): -65.3930 -39.8140 -39.5973 -39.5030 -16.9090 -16.6787 -10.5815 -9.5778 -8.8110 -7.9779 -6.4465 -5.7859 -5.2421 -2.4085 -1.8765 -0.6527 -0.2856 k = 0.5267 0.2425 0.0000 ( 13234 PWs) bands (ev): -65.3928 -39.8124 -39.5970 -39.5062 -16.9028 -16.6744 -10.5628 -9.5963 -8.8049 -7.9748 -6.4448 -5.8808 -5.2110 -2.4033 -1.8673 -0.6308 -0.3381 k = 0.5333 0.2309 0.0000 ( 13216 PWs) bands (ev): -65.3927 -39.8104 -39.5967 -39.5102 -16.8949 -16.6690 -10.5390 -9.6197 -8.7973 -7.9702 -6.4439 -5.9877 -5.1828 -2.3997 -1.8537 -0.6095 -0.3942 k = 0.5400 0.2194 0.0000 ( 13214 PWs) bands (ev): -65.3925 -39.8080 -39.5963 -39.5151 -16.8854 -16.6626 -10.5100 -9.6478 -8.7881 -7.9638 -6.4451 -6.1035 -5.1580 -2.3995 -1.8344 -0.6054 -0.4347 k = 0.5467 0.2078 0.0000 ( 13232 PWs) bands (ev): -65.3923 -39.8052 -39.5959 -39.5207 -16.8745 -16.6551 -10.4761 -9.6800 -8.7774 -7.9555 -6.4516 -6.2235 -5.1362 -2.4042 -1.8087 -0.6433 -0.4330 k = 0.5533 0.1963 0.0000 ( 13216 PWs) bands (ev): -65.3920 -39.8019 -39.5954 -39.5271 -16.8623 -16.6468 -10.4374 -9.7159 -8.7655 -7.9448 -6.4765 -6.3340 -5.1167 -2.4149 -1.7760 -0.7128 -0.3975 k = 0.5600 0.1848 0.0000 ( 13234 PWs) bands (ev): -65.3918 -39.7983 -39.5949 -39.5342 -16.8489 -16.6376 -10.3940 -9.7549 -8.7524 -7.9317 -6.5572 -6.3966 -5.0987 -2.4324 -1.7366 -0.7937 -0.3470 k = 0.5667 0.1732 0.0000 ( 13226 PWs) bands (ev): -65.3915 -39.7943 -39.5943 -39.5419 -16.8345 -16.6277 -10.3462 -9.7962 -8.7386 -7.9161 -6.6851 -6.4190 -5.0813 -2.4566 -1.6910 -0.8776 -0.2891 k = 0.5733 0.1617 0.0000 ( 13234 PWs) bands (ev): -65.3912 -39.7899 -39.5937 -39.5502 -16.8193 -16.6172 -10.2944 -9.8391 -8.7242 -7.8978 -6.8277 -6.4328 -5.0637 -2.4872 -1.6402 -0.9607 -0.2270 k = 0.5800 0.1501 0.0000 ( 13236 PWs) bands (ev): -65.3908 -39.7851 -39.5930 -39.5590 -16.8034 -16.6062 -10.2390 -9.8826 -8.7096 -7.8771 -6.9755 -6.4464 -5.0452 -2.5236 -1.5852 -1.0409 -0.1625 k = 0.5867 0.1386 0.0000 ( 13218 PWs) bands (ev): -65.3905 -39.7800 -39.5924 -39.5682 -16.7871 -16.5949 -10.1812 -9.9250 -8.6953 -7.8539 -7.1251 -6.4620 -5.0250 -2.5652 -1.5273 -1.1165 -0.0971 k = 0.5933 0.1270 0.0000 ( 13214 PWs) bands (ev): -65.3902 -39.7746 -39.5917 -39.5777 -16.7707 -16.5835 -10.1243 -9.9625 -8.6817 -7.8285 -7.2745 -6.4804 -5.0029 -2.6110 -1.4680 -1.1862 -0.0321 k = 0.6000 0.1155 0.0000 ( 13222 PWs) bands (ev): -65.3898 -39.7689 -39.5911 -39.5875 -16.7543 -16.5720 -10.0838 -9.9794 -8.6697 -7.8011 -7.4220 -6.5015 -4.9785 -2.6602 -1.4098 -1.2478 0.0313 k = 0.6067 0.1039 0.0000 ( 13212 PWs) bands (ev): -65.3895 -39.7630 -39.5974 -39.5905 -16.7382 -16.5607 -10.0902 -9.9447 -8.6601 -7.7722 -7.5654 -6.5255 -4.9518 -2.7119 -1.3645 -1.2901 0.0918 k = 0.6133 0.0924 0.0000 ( 13224 PWs) bands (ev): -65.3892 -39.7568 -39.6074 -39.5899 -16.7227 -16.5498 -10.1208 -9.8810 -8.6542 -7.7428 -7.7021 -6.5518 -4.9230 -2.7650 -1.3782 -1.2678 0.1484 k = 0.6200 0.0808 0.0000 ( 13212 PWs) bands (ev): -65.3889 -39.7505 -39.6173 -39.5893 -16.7080 -16.5394 -10.1545 -9.8092 -8.6539 -7.8315 -7.7111 -6.5799 -4.8925 -2.8181 -1.4167 -1.2160 0.2002 k = 0.6267 0.0693 0.0000 ( 13214 PWs) bands (ev): -65.3887 -39.7441 -39.6270 -39.5888 -16.6945 -16.5297 -10.1865 -9.7343 -8.6616 -7.9468 -7.6808 -6.6090 -4.8612 -2.8700 -1.4523 -1.1635 0.2463 k = 0.6333 0.0577 0.0000 ( 13192 PWs) bands (ev): -65.3884 -39.7377 -39.6363 -39.5883 -16.6823 -16.5210 -10.2153 -9.6585 -8.6804 -8.0450 -7.6515 -6.6380 -4.8301 -2.9191 -1.4821 -1.1147 0.2860 k = 0.6400 0.0462 0.0000 ( 13179 PWs) bands (ev): -65.3882 -39.7314 -39.6451 -39.5879 -16.6718 -16.5134 -10.2400 -9.5838 -8.7123 -8.1220 -7.6244 -6.6655 -4.8005 -2.9635 -1.5057 -1.0716 0.3187 k = 0.6467 0.0346 0.0000 ( 13197 PWs) bands (ev): -65.3880 -39.7256 -39.6530 -39.5875 -16.6632 -16.5072 -10.2599 -9.5133 -8.7559 -8.1759 -7.6008 -6.6900 -4.7744 -3.0013 -1.5231 -1.0356 0.3441 k = 0.6533 0.0231 0.0000 ( 13217 PWs) bands (ev): -65.3879 -39.7207 -39.6595 -39.5873 -16.6567 -16.5025 -10.2746 -9.4519 -8.8039 -8.2088 -7.5823 -6.7097 -4.7535 -3.0305 -1.5349 -1.0084 0.3621 k = 0.6600 0.0115 0.0000 ( 13211 PWs) bands (ev): -65.3878 -39.7173 -39.6639 -39.5871 -16.6527 -16.4996 -10.2836 -9.4078 -8.8435 -8.2252 -7.5703 -6.7226 -4.7398 -3.0491 -1.5416 -0.9912 0.3728 k = 0.6667 0.0000 0.0000 ( 13251 PWs) bands (ev): -65.3878 -39.7160 -39.6654 -39.5871 -16.6513 -16.4986 -10.2867 -9.3913 -8.8594 -8.2298 -7.5661 -6.7272 -4.7349 -3.0556 -1.5436 -0.9852 0.3762 k = 0.6533 0.0000 0.0000 ( 13217 PWs) bands (ev): -65.3878 -39.7172 -39.6639 -39.5871 -16.6527 -16.4997 -10.2835 -9.4077 -8.8427 -8.2261 -7.5704 -6.7223 -4.7400 -3.0489 -1.5418 -0.9915 0.3729 k = 0.6400 0.0000 0.0000 ( 13205 PWs) bands (ev): -65.3879 -39.7202 -39.6599 -39.5873 -16.6573 -16.5029 -10.2739 -9.4505 -8.7973 -8.2164 -7.5832 -6.7077 -4.7557 -3.0290 -1.5369 -1.0105 0.3634 k = 0.6267 0.0000 0.0000 ( 13199 PWs) bands (ev): -65.3881 -39.7241 -39.6541 -39.5876 -16.6652 -16.5084 -10.2578 -9.5084 -8.7338 -8.2019 -7.6038 -6.6838 -4.7815 -2.9964 -1.5298 -1.0426 0.3485 k = 0.6133 0.0000 0.0000 ( 13211 PWs) bands (ev): -65.3883 -39.7283 -39.6472 -39.5880 -16.6767 -16.5161 -10.2351 -9.5721 -8.6608 -8.1829 -7.6307 -6.6516 -4.8166 -2.9527 -1.5214 -1.0873 0.3288 k = 0.6000 0.0000 0.0000 ( 13237 PWs) bands (ev): -65.3886 -39.7324 -39.6398 -39.5886 -16.6920 -16.5260 -10.2057 -9.6359 -8.5849 -8.1591 -7.6623 -6.6122 -4.8593 -2.9000 -1.5128 -1.1438 0.3053 k = 0.5867 0.0000 0.0000 ( 13221 PWs) bands (ev): -65.3890 -39.7359 -39.6319 -39.5893 -16.7113 -16.5381 -10.1697 -9.6965 -8.5108 -8.1290 -7.6970 -6.5671 -4.9079 -2.8405 -1.5052 -1.2104 0.2789 k = 0.5733 0.0000 0.0000 ( 13215 PWs) bands (ev): -65.3894 -39.7389 -39.6237 -39.5902 -16.7348 -16.5522 -10.1273 -9.7519 -8.4432 -8.0909 -7.7328 -6.5175 -4.9607 -2.7768 -1.5007 -1.2848 0.2505 k = 0.5600 0.0000 0.0000 ( 13199 PWs) bands (ev): -65.3899 -39.7411 -39.6154 -39.5912 -16.7626 -16.5682 -10.0791 -9.8005 -8.3863 -8.0431 -7.7678 -6.4643 -5.0160 -2.7113 -1.5032 -1.3617 0.2210 k = 0.5467 0.0000 0.0000 ( 13205 PWs) bands (ev): -65.3905 -39.7426 -39.6070 -39.5924 -16.7948 -16.5859 -10.0265 -9.8402 -8.3425 -7.9874 -7.7979 -6.4086 -5.0723 -2.6464 -1.5270 -1.4260 0.1911 k = 0.5333 0.0000 0.0000 ( 13195 PWs) bands (ev): -65.3912 -39.7431 -39.5985 -39.5937 -16.8314 -16.6051 -9.9751 -9.8651 -8.3116 -7.9368 -7.8105 -6.3511 -5.1281 -2.5844 -1.5911 -1.4569 0.1616 k = 0.5200 0.0000 0.0000 ( 13211 PWs) bands (ev): -65.3919 -39.7428 -39.5952 -39.5900 -16.8723 -16.6258 -9.9486 -9.8516 -8.2918 -7.9234 -7.7755 -6.2924 -5.1824 -2.5277 -1.6767 -1.4716 0.1330 k = 0.5067 0.0000 0.0000 ( 13189 PWs) bands (ev): -65.3927 -39.7415 -39.5968 -39.5816 -16.9175 -16.6478 -9.9539 -9.7929 -8.2813 -7.9403 -7.7021 -6.2333 -5.2342 -2.4786 -1.7658 -1.4854 0.1055 k = 0.4933 0.0000 0.0000 ( 13179 PWs) bands (ev): -65.3936 -39.7393 -39.5986 -39.5732 -16.9668 -16.6710 -9.9636 -9.7169 -8.2785 -7.9635 -7.6159 -6.1741 -5.2828 -2.4400 -1.8513 -1.5024 0.0791 k = 0.4800 0.0000 0.0000 ( 13181 PWs) bands (ev): -65.3946 -39.7362 -39.6005 -39.5649 -17.0198 -16.6952 -9.9691 -9.6326 -8.2825 -7.9861 -7.5251 -6.1153 -5.3276 -2.4155 -1.9277 -1.5237 0.0538 k = 0.4667 0.0000 0.0000 ( 13187 PWs) bands (ev): -65.3956 -39.7321 -39.6026 -39.5567 -17.0763 -16.7204 -9.9691 -9.5421 -8.2925 -8.0060 -7.4326 -6.0575 -5.3683 -2.4088 -1.9896 -1.5494 0.0290 k = 0.4533 0.0000 0.0000 ( 13181 PWs) bands (ev): -65.3967 -39.7271 -39.6048 -39.5487 -17.1361 -16.7464 -9.9632 -9.4463 -8.3079 -8.0225 -7.3401 -6.0010 -5.4048 -2.4223 -2.0331 -1.5794 0.0041 k = 0.4400 0.0000 0.0000 ( 13199 PWs) bands (ev): -65.3979 -39.7211 -39.6071 -39.5407 -17.1987 -16.7732 -9.9519 -9.3459 -8.3279 -8.0350 -7.2487 -5.9462 -5.4369 -2.4535 -2.0593 -1.6132 -0.0215 k = 0.4267 0.0000 0.0000 ( 13199 PWs) bands (ev): -65.3991 -39.7143 -39.6096 -39.5329 -17.2639 -16.8005 -9.9356 -9.2414 -8.3521 -8.0432 -7.1595 -5.8936 -5.4646 -2.4952 -2.0736 -1.6502 -0.0488 k = 0.4133 0.0000 0.0000 ( 13203 PWs) bands (ev): -65.4004 -39.7066 -39.6122 -39.5253 -17.3312 -16.8284 -9.9151 -9.1333 -8.3795 -8.0465 -7.0736 -5.8436 -5.4877 -2.5396 -2.0821 -1.6897 -0.0785 k = 0.4000 0.0000 0.0000 ( 13207 PWs) bands (ev): -65.4018 -39.6981 -39.6149 -39.5178 -17.4002 -16.8567 -9.8912 -9.0224 -8.4094 -8.0445 -6.9922 -5.7968 -5.5056 -2.5812 -2.0887 -1.7310 -0.1114 k = 0.3867 0.0000 0.0000 ( 13201 PWs) bands (ev): -65.4032 -39.6889 -39.6177 -39.5106 -17.4707 -16.8852 -9.8650 -8.9093 -8.4407 -8.0367 -6.9171 -5.7540 -5.5174 -2.6163 -2.0955 -1.7732 -0.1482 k = 0.3733 0.0000 0.0000 ( 13189 PWs) bands (ev): -65.4046 -39.6789 -39.6205 -39.5035 -17.5423 -16.9139 -9.8377 -8.7948 -8.4719 -8.0224 -6.8498 -5.7158 -5.5215 -2.6429 -2.1033 -1.8156 -0.1893 k = 0.3600 0.0000 0.0000 ( 13203 PWs) bands (ev): -65.4061 -39.6682 -39.6235 -39.4966 -17.6145 -16.9427 -9.8108 -8.6800 -8.5014 -8.0010 -6.7926 -5.6830 -5.5165 -2.6599 -2.1119 -1.8575 -0.2352 k = 0.3467 0.0000 0.0000 ( 13211 PWs) bands (ev): -65.4076 -39.6569 -39.6265 -39.4900 -17.6871 -16.9714 -9.7859 -8.5667 -8.5267 -7.9716 -6.7472 -5.6551 -5.5012 -2.6671 -2.1208 -1.8982 -0.2860 k = 0.3333 0.0000 0.0000 ( 13207 PWs) bands (ev): -65.4091 -39.6451 -39.6295 -39.4836 -17.7596 -17.0000 -9.7650 -8.5484 -8.4538 -7.9331 -6.7154 -5.6305 -5.4766 -2.6648 -2.1294 -1.9370 -0.3417 k = 0.3200 0.0000 0.0000 ( 13209 PWs) bands (ev): -65.4107 -39.6329 -39.6325 -39.4774 -17.8319 -17.0283 -9.7498 -8.5607 -8.3468 -7.8843 -6.6982 -5.6068 -5.4442 -2.6534 -2.1366 -1.9733 -0.4023 k = 0.3067 0.0000 0.0000 ( 13197 PWs) bands (ev): -65.4123 -39.6357 -39.6202 -39.4714 -17.9036 -17.0563 -9.7421 -8.5636 -8.2457 -7.8239 -6.6954 -5.5834 -5.4051 -2.6341 -2.1417 -2.0063 -0.4674 k = 0.2933 0.0000 0.0000 ( 13203 PWs) bands (ev): -65.4138 -39.6388 -39.6072 -39.4657 -17.9743 -17.0839 -9.7431 -8.5555 -8.1521 -7.7512 -6.7060 -5.5609 -5.3599 -2.6080 -2.1438 -2.0353 -0.5367 k = 0.2800 0.0000 0.0000 ( 13209 PWs) bands (ev): -65.4154 -39.6419 -39.5940 -39.4602 -18.0438 -17.1109 -9.7533 -8.5357 -8.0660 -7.6669 -6.7281 -5.5410 -5.3088 -2.5763 -2.1427 -2.0588 -0.6097 k = 0.2667 0.0000 0.0000 ( 13211 PWs) bands (ev): -65.4169 -39.6450 -39.5806 -39.4550 -18.1118 -17.1372 -9.7724 -8.5044 -7.9860 -7.5732 -6.7597 -5.5248 -5.2529 -2.5404 -2.1392 -2.0748 -0.6858 k = 0.2533 0.0000 0.0000 ( 13211 PWs) bands (ev): -65.4185 -39.6481 -39.5671 -39.4500 -18.1782 -17.1629 -9.7996 -8.4625 -7.9098 -7.4731 -6.7985 -5.5134 -5.1936 -2.5013 -2.1365 -2.0788 -0.7644 k = 0.2400 0.0000 0.0000 ( 13211 PWs) bands (ev): -65.4200 -39.6511 -39.5536 -39.4453 -18.2425 -17.1878 -9.8336 -8.4113 -7.8355 -7.3696 -6.8424 -5.5070 -5.1326 -2.4601 -2.1370 -2.0676 -0.8448 k = 0.2267 0.0000 0.0000 ( 13213 PWs) bands (ev): -65.4215 -39.6540 -39.5403 -39.4408 -18.3047 -17.2118 -9.8727 -8.3523 -7.7613 -7.2654 -6.8896 -5.5058 -5.0717 -2.4173 -2.1373 -2.0443 -0.9262 k = 0.2133 0.0000 0.0000 ( 13233 PWs) bands (ev): -65.4229 -39.6569 -39.5271 -39.4366 -18.3644 -17.2348 -9.9157 -8.2873 -7.6860 -7.1628 -6.9381 -5.5099 -5.0123 -2.3734 -2.1336 -2.0128 -1.0080 k = 0.2000 0.0000 0.0000 ( 13225 PWs) bands (ev): -65.4243 -39.6597 -39.5142 -39.4326 -18.4216 -17.2568 -9.9610 -8.2179 -7.6091 -7.0674 -6.9829 -5.5193 -4.9558 -2.3287 -2.1237 -1.9755 -1.0894 k = 0.1867 0.0000 0.0000 ( 13231 PWs) bands (ev): -65.4256 -39.6623 -39.5017 -39.4289 -18.4759 -17.2777 -10.0074 -8.1454 -7.5302 -7.0496 -6.9535 -5.5340 -4.9031 -2.2837 -2.1060 -1.9344 -1.1695 k = 0.1733 0.0000 0.0000 ( 13255 PWs) bands (ev): -65.4269 -39.6649 -39.4896 -39.4255 -18.5273 -17.2975 -10.0540 -8.0712 -7.4491 -7.0943 -6.8653 -5.5542 -4.8549 -2.2393 -2.0795 -1.8912 -1.2475 k = 0.1600 0.0000 0.0000 ( 13263 PWs) bands (ev): -65.4281 -39.6673 -39.4781 -39.4223 -18.5755 -17.3160 -10.0998 -7.9966 -7.3658 -7.1406 -6.7791 -5.5799 -4.8116 -2.1964 -2.0432 -1.8475 -1.3226 k = 0.1467 0.0000 0.0000 ( 13259 PWs) bands (ev): -65.4293 -39.6695 -39.4671 -39.4194 -18.6205 -17.3333 -10.1442 -7.9229 -7.2808 -7.1850 -6.6984 -5.6110 -4.7733 -2.1553 -1.9978 -1.8046 -1.3938 k = 0.1333 0.0000 0.0000 ( 13265 PWs) bands (ev): -65.4303 -39.6716 -39.4568 -39.4167 -18.6620 -17.3493 -10.1864 -7.8510 -7.2295 -7.1911 -6.6240 -5.6476 -4.7400 -2.1155 -1.9448 -1.7642 -1.4599 k = 0.1200 0.0000 0.0000 ( 13283 PWs) bands (ev): -65.4313 -39.6736 -39.4473 -39.4143 -18.6999 -17.3639 -10.2260 -7.7821 -7.2673 -7.1035 -6.5564 -5.6898 -4.7115 -2.0764 -1.8867 -1.7288 -1.5187 k = 0.1067 0.0000 0.0000 ( 13281 PWs) bands (ev): -65.4322 -39.6753 -39.4386 -39.4122 -18.7342 -17.3770 -10.2625 -7.7172 -7.3029 -7.0134 -6.4959 -5.7374 -4.6875 -2.0379 -1.8260 -1.7036 -1.5649 k = 0.0933 0.0000 0.0000 ( 13275 PWs) bands (ev): -65.4330 -39.6769 -39.4307 -39.4103 -18.7647 -17.3887 -10.2955 -7.6573 -7.3349 -6.9222 -6.4426 -5.7903 -4.6676 -2.0001 -1.7653 -1.7008 -1.5863 k = 0.0800 0.0000 0.0000 ( 13265 PWs) bands (ev): -65.4337 -39.6783 -39.4238 -39.4086 -18.7913 -17.3990 -10.3247 -7.6032 -7.3630 -6.8304 -6.3966 -5.8484 -4.6514 -1.9639 -1.7245 -1.7058 -1.5796 k = 0.0667 0.0000 0.0000 ( 13263 PWs) bands (ev): -65.4343 -39.6795 -39.4178 -39.4072 -18.8139 -17.4076 -10.3498 -7.5559 -7.3871 -6.7385 -6.3579 -5.9115 -4.6385 -1.9303 -1.7557 -1.6516 -1.5622 k = 0.0533 0.0000 0.0000 ( 13281 PWs) bands (ev): -65.4348 -39.6805 -39.4129 -39.4061 -18.8325 -17.4148 -10.3707 -7.5160 -7.4069 -6.6469 -6.3263 -5.9793 -4.6285 -1.9007 -1.7853 -1.6033 -1.5442 k = 0.0400 0.0000 0.0000 ( 13261 PWs) bands (ev): -65.4352 -39.6812 -39.4091 -39.4052 -18.8471 -17.4204 -10.3871 -7.4843 -7.4224 -6.5561 -6.3019 -6.0514 -4.6211 -1.8760 -1.8097 -1.5633 -1.5290 k = 0.0267 0.0000 0.0000 ( 13275 PWs) bands (ev): -65.4355 -39.6818 -39.4063 -39.4046 -18.8575 -17.4244 -10.3989 -7.4613 -7.4336 -6.4668 -6.2845 -6.1273 -4.6160 -1.8576 -1.8276 -1.5333 -1.5176 k = 0.0133 0.0000 0.0000 ( 13267 PWs) bands (ev): -65.4356 -39.6821 -39.4046 -39.4042 -18.8638 -17.4268 -10.4060 -7.4473 -7.4403 -6.3800 -6.2741 -6.2060 -4.6131 -1.8461 -1.8386 -1.5146 -1.5107 k = 0.0000 0.0000 0.0000 ( 13265 PWs) bands (ev): -65.4357 -39.6822 -39.4041 -39.4041 -18.8659 -17.4276 -10.4084 -7.4426 -7.4426 -6.3126 -6.2707 -6.2707 -4.6121 -1.8422 -1.8422 -1.5083 -1.5083 Writing output data file single_+0.10_nob.save init_run : 1.73s CPU 2.03s WALL ( 1 calls) electrons : 274.68s CPU 314.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.36s CPU 0.35s WALL ( 109 calls) wfcinit:wfcr : 14.35s CPU 14.39s WALL ( 109 calls) potinit : 0.15s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 274.68s CPU 314.63s WALL ( 1 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 1 calls) v_h : 0.01s CPU 0.02s WALL ( 1 calls) v_xc : 0.03s CPU 0.04s WALL ( 1 calls) newd : 0.42s CPU 0.66s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.63s CPU 0.68s WALL ( 109 calls) cegterg : 255.58s CPU 257.31s WALL ( 174 calls) Called by sum_band: Called by *egterg: h_psi : 200.73s CPU 201.19s WALL ( 2743 calls) s_psi : 8.37s CPU 8.40s WALL ( 2743 calls) g_psi : 2.74s CPU 2.72s WALL ( 2460 calls) cdiaghg : 2.10s CPU 2.13s WALL ( 2569 calls) cegterg:over : 20.18s CPU 20.18s WALL ( 2460 calls) cegterg:upda : 16.11s CPU 16.17s WALL ( 2460 calls) cegterg:last : 14.16s CPU 14.17s WALL ( 719 calls) Called by h_psi: h_psi:pot : 199.18s CPU 199.59s WALL ( 2743 calls) h_psi:calbec : 8.81s CPU 8.83s WALL ( 2743 calls) vloc_psi : 181.94s CPU 182.30s WALL ( 2743 calls) add_vuspsi : 8.42s CPU 8.46s WALL ( 2743 calls) General routines calbec : 8.81s CPU 8.82s WALL ( 2743 calls) fft : 0.05s CPU 0.06s WALL ( 6 calls) ffts : 0.00s CPU 0.00s WALL ( 1 calls) fftw : 146.60s CPU 147.03s WALL ( 73238 calls) interpolate : 0.01s CPU 0.02s WALL ( 1 calls) davcio : 0.03s CPU 38.16s WALL ( 109 calls) Parallel routines fft_scatter : 15.60s CPU 15.67s WALL ( 73245 calls) PWSCF : 4m37.10s CPU 5m18.09s WALL This run was terminated on: 21:36:31 18Feb2017 =------------------------------------------------------------------------------= JOB DONE. 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