Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 21:21:39 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.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 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= 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: 11.415857 monopole-monopole contribution: 0.024299 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 The potential is recalculated from file : /scratch/scitas/nvarini/espresso_trunk_svn/tempdir/single_+0.10.save/charge-density.dat 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 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 5.5 secs Computing kpt #: 2 total cpu time spent up to now is 8.1 secs Computing kpt #: 3 total cpu time spent up to now is 10.8 secs Computing kpt #: 4 total cpu time spent up to now is 13.4 secs Computing kpt #: 5 total cpu time spent up to now is 16.2 secs Computing kpt #: 6 total cpu time spent up to now is 18.9 secs Computing kpt #: 7 total cpu time spent up to now is 21.5 secs Computing kpt #: 8 total cpu time spent up to now is 24.4 secs Computing kpt #: 9 total cpu time spent up to now is 27.0 secs Computing kpt #: 10 total cpu time spent up to now is 31.4 secs Computing kpt #: 11 total cpu time spent up to now is 34.5 secs Computing kpt #: 12 total cpu time spent up to now is 39.0 secs Computing kpt #: 13 total cpu time spent up to now is 42.4 secs Computing kpt #: 14 total cpu time spent up to now is 45.3 secs Computing kpt #: 15 total cpu time spent up to now is 47.9 secs Computing kpt #: 16 total cpu time spent up to now is 50.5 secs Computing kpt #: 17 total cpu time spent up to now is 53.1 secs Computing kpt #: 18 total cpu time spent up to now is 55.7 secs Computing kpt #: 19 total cpu time spent up to now is 58.3 secs Computing kpt #: 20 total cpu time spent up to now is 61.0 secs Computing kpt #: 21 total cpu time spent up to now is 63.6 secs Computing kpt #: 22 total cpu time spent up to now is 66.2 secs Computing kpt #: 23 total cpu time spent up to now is 68.9 secs Computing kpt #: 24 total cpu time spent up to now is 71.5 secs Computing kpt #: 25 total cpu time spent up to now is 74.9 secs Computing kpt #: 26 total cpu time spent up to now is 77.6 secs Computing kpt #: 27 total cpu time spent up to now is 80.3 secs Computing kpt #: 28 total cpu time spent up to now is 83.1 secs Computing kpt #: 29 total cpu time spent up to now is 86.6 secs Computing kpt #: 30 total cpu time spent up to now is 89.8 secs Computing kpt #: 31 total cpu time spent up to now is 92.5 secs Computing kpt #: 32 total cpu time spent up to now is 97.1 secs Computing kpt #: 33 total cpu time spent up to now is 100.8 secs Computing kpt #: 34 total cpu time spent up to now is 104.2 secs Computing kpt #: 35 total cpu time spent up to now is 107.0 secs Computing kpt #: 36 total cpu time spent up to now is 109.9 secs Computing kpt #: 37 total cpu time spent up to now is 112.7 secs Computing kpt #: 38 total cpu time spent up to now is 115.5 secs Computing kpt #: 39 total cpu time spent up to now is 120.6 secs Computing kpt #: 40 total cpu time spent up to now is 124.3 secs Computing kpt #: 41 total cpu time spent up to now is 127.9 secs Computing kpt #: 42 total cpu time spent up to now is 131.6 secs Computing kpt #: 43 total cpu time spent up to now is 134.9 secs Computing kpt #: 44 total cpu time spent up to now is 137.7 secs Computing kpt #: 45 total cpu time spent up to now is 140.5 secs Computing kpt #: 46 total cpu time spent up to now is 148.1 secs Computing kpt #: 47 total cpu time spent up to now is 150.9 secs Computing kpt #: 48 total cpu time spent up to now is 153.7 secs Computing kpt #: 49 total cpu time spent up to now is 156.5 secs Computing kpt #: 50 total cpu time spent up to now is 160.2 secs Computing kpt #: 51 total cpu time spent up to now is 163.7 secs Computing kpt #: 52 total cpu time spent up to now is 166.5 secs Computing kpt #: 53 total cpu time spent up to now is 169.3 secs Computing kpt #: 54 total cpu time spent up to now is 172.0 secs Computing kpt #: 55 total cpu time spent up to now is 174.8 secs Computing kpt #: 56 total cpu time spent up to now is 177.5 secs Computing kpt #: 57 total cpu time spent up to now is 180.2 secs Computing kpt #: 58 total cpu time spent up to now is 182.9 secs Computing kpt #: 59 total cpu time spent up to now is 186.9 secs Computing kpt #: 60 total cpu time spent up to now is 193.8 secs Computing kpt #: 61 total cpu time spent up to now is 196.5 secs Computing kpt #: 62 total cpu time spent up to now is 199.2 secs Computing kpt #: 63 total cpu time spent up to now is 201.9 secs Computing kpt #: 64 total cpu time spent up to now is 204.6 secs Computing kpt #: 65 total cpu time spent up to now is 212.6 secs Computing kpt #: 66 total cpu time spent up to now is 216.1 secs Computing kpt #: 67 total cpu time spent up to now is 219.6 secs Computing kpt #: 68 total cpu time spent up to now is 223.0 secs Computing kpt #: 69 total cpu time spent up to now is 225.7 secs Computing kpt #: 70 total cpu time spent up to now is 228.4 secs Computing kpt #: 71 total cpu time spent up to now is 231.6 secs Computing kpt #: 72 total cpu time spent up to now is 235.0 secs Computing kpt #: 73 total cpu time spent up to now is 238.5 secs Computing kpt #: 74 total cpu time spent up to now is 241.2 secs Computing kpt #: 75 total cpu time spent up to now is 243.8 secs Computing kpt #: 76 total cpu time spent up to now is 246.5 secs Computing kpt #: 77 total cpu time spent up to now is 249.2 secs Computing kpt #: 78 total cpu time spent up to now is 252.5 secs Computing kpt #: 79 total cpu time spent up to now is 255.4 secs Computing kpt #: 80 total cpu time spent up to now is 258.0 secs Computing kpt #: 81 total cpu time spent up to now is 260.6 secs Computing kpt #: 82 total cpu time spent up to now is 263.3 secs Computing kpt #: 83 total cpu time spent up to now is 265.9 secs Computing kpt #: 84 total cpu time spent up to now is 268.8 secs Computing kpt #: 85 total cpu time spent up to now is 271.5 secs Computing kpt #: 86 total cpu time spent up to now is 274.1 secs Computing kpt #: 87 total cpu time spent up to now is 276.8 secs Computing kpt #: 88 total cpu time spent up to now is 279.4 secs Computing kpt #: 89 total cpu time spent up to now is 282.0 secs Computing kpt #: 90 total cpu time spent up to now is 284.6 secs Computing kpt #: 91 total cpu time spent up to now is 289.4 secs Computing kpt #: 92 total cpu time spent up to now is 292.7 secs Computing kpt #: 93 total cpu time spent up to now is 296.1 secs Computing kpt #: 94 total cpu time spent up to now is 299.2 secs Computing kpt #: 95 total cpu time spent up to now is 302.8 secs Computing kpt #: 96 total cpu time spent up to now is 306.2 secs Computing kpt #: 97 total cpu time spent up to now is 308.8 secs Computing kpt #: 98 total cpu time spent up to now is 311.5 secs Computing kpt #: 99 total cpu time spent up to now is 314.1 secs Computing kpt #: 100 total cpu time spent up to now is 329.8 secs Computing kpt #: 101 total cpu time spent up to now is 332.7 secs Computing kpt #: 102 total cpu time spent up to now is 335.4 secs Computing kpt #: 103 total cpu time spent up to now is 339.7 secs Computing kpt #: 104 total cpu time spent up to now is 343.1 secs Computing kpt #: 105 total cpu time spent up to now is 346.4 secs Computing kpt #: 106 total cpu time spent up to now is 349.5 secs Computing kpt #: 107 total cpu time spent up to now is 352.1 secs Computing kpt #: 108 total cpu time spent up to now is 354.8 secs Computing kpt #: 109 total cpu time spent up to now is 357.4 secs ethr = 3.86E-12, avg # of iterations = 24.6 total cpu time spent up to now is 357.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 13265 PWs) bands (ev): -64.7803 -39.0268 -38.7486 -38.7486 -18.2106 -16.7740 -9.7526 -6.7863 -6.7863 -5.6484 -5.6150 -5.6150 -3.9450 -1.1873 -1.1873 -0.8550 -0.8550 k = 0.0152 0.0087 0.0000 ( 13265 PWs) bands (ev): -64.7802 -39.0266 -38.7495 -38.7488 -18.2070 -16.7726 -9.7485 -6.7944 -6.7825 -5.7463 -5.6210 -5.5218 -3.9467 -1.1939 -1.1809 -0.8656 -0.8590 k = 0.0303 0.0175 0.0000 ( 13261 PWs) bands (ev): -64.7799 -39.0260 -38.7524 -38.7494 -18.1962 -16.7685 -9.7363 -6.8184 -6.7709 -5.8627 -5.6386 -5.4197 -3.9521 -1.2131 -1.1623 -0.8968 -0.8709 k = 0.0455 0.0262 0.0000 ( 13267 PWs) bands (ev): -64.7794 -39.0251 -38.7572 -38.7505 -18.1783 -16.7616 -9.7161 -6.8576 -6.7518 -5.9824 -5.6675 -5.3244 -3.9614 -1.2431 -1.1324 -0.9459 -0.8897 k = 0.0606 0.0350 0.0000 ( 13267 PWs) bands (ev): -64.7788 -39.0238 -38.7638 -38.7520 -18.1534 -16.7520 -9.6882 -6.9109 -6.7251 -6.1043 -5.7068 -5.2378 -3.9753 -1.2809 -1.0941 -1.0095 -0.9132 k = 0.0758 0.0437 0.0000 ( 13279 PWs) bands (ev): -64.7779 -39.0221 -38.7722 -38.7539 -18.1216 -16.7398 -9.6531 -6.9769 -6.6911 -6.2278 -5.7554 -5.1615 -3.9946 -1.3234 -1.0828 -1.0557 -0.9333 k = 0.0909 0.0525 0.0000 ( 13269 PWs) bands (ev): -64.7769 -39.0201 -38.7823 -38.7562 -18.0830 -16.7250 -9.6112 -7.0537 -6.6501 -6.3524 -5.8124 -5.0973 -4.0203 -1.3674 -1.1605 -1.0450 -0.9230 k = 0.1061 0.0612 0.0000 ( 13255 PWs) bands (ev): -64.7758 -39.0178 -38.7939 -38.7588 -18.0379 -16.7076 -9.5635 -7.1395 -6.6023 -6.4778 -5.8763 -5.0465 -4.0533 -1.4115 -1.2358 -1.0737 -0.8709 k = 0.1212 0.0700 0.0000 ( 13249 PWs) bands (ev): -64.7744 -39.0152 -38.8071 -38.7618 -17.9865 -16.6879 -9.5108 -7.2320 -6.6037 -6.5480 -5.9460 -5.0103 -4.0946 -1.4571 -1.2996 -1.1188 -0.8007 k = 0.1364 0.0787 0.0000 ( 13251 PWs) bands (ev): -64.7730 -39.0123 -38.8216 -38.7651 -17.9291 -16.6658 -9.4545 -7.3290 -6.7299 -6.4878 -6.0202 -4.9896 -4.1452 -1.5080 -1.3413 -1.1705 -0.7226 k = 0.1515 0.0875 0.0000 ( 13233 PWs) bands (ev): -64.7714 -39.0092 -38.8373 -38.7686 -17.8661 -16.6416 -9.3961 -7.4280 -6.8561 -6.4222 -6.0974 -4.9842 -4.2053 -1.5637 -1.3565 -1.2256 -0.6404 k = 0.1667 0.0962 0.0000 ( 13229 PWs) bands (ev): -64.7697 -39.0058 -38.8540 -38.7725 -17.7977 -16.6153 -9.3378 -7.5263 -6.9822 -6.3529 -6.1756 -4.9937 -4.2749 -1.6179 -1.3479 -1.2824 -0.5560 k = 0.1818 0.1050 0.0000 ( 13236 PWs) bands (ev): -64.7679 -39.0022 -38.8717 -38.7765 -17.7243 -16.5872 -9.2822 -7.6210 -7.1079 -6.2954 -6.2388 -5.0166 -4.3532 -1.6651 -1.3397 -1.3194 -0.4710 k = 0.1970 0.1137 0.0000 ( 13224 PWs) bands (ev): -64.7660 -38.9985 -38.8901 -38.7807 -17.6465 -16.5574 -9.2324 -7.7089 -7.2330 -6.3489 -6.1874 -5.0512 -4.4385 -1.7023 -1.3963 -1.2739 -0.3867 k = 0.2121 0.1225 0.0000 ( 13218 PWs) bands (ev): -64.7641 -38.9946 -38.9091 -38.7850 -17.5647 -16.5261 -9.1924 -7.7868 -7.3572 -6.4282 -6.1067 -5.0952 -4.5286 -1.7283 -1.4513 -1.2139 -0.3043 k = 0.2273 0.1312 0.0000 ( 13208 PWs) bands (ev): -64.7621 -38.9907 -38.9284 -38.7895 -17.4794 -16.4935 -9.1659 -7.8517 -7.4800 -6.5082 -6.0217 -5.1462 -4.6206 -1.7429 -1.5038 -1.1421 -0.2245 k = 0.2424 0.1400 0.0000 ( 13202 PWs) bands (ev): -64.7601 -38.9867 -38.9480 -38.7940 -17.3912 -16.4599 -9.1565 -7.9015 -7.6006 -6.5870 -5.9346 -5.2020 -4.7111 -1.7467 -1.5531 -1.0609 -0.1483 k = 0.2576 0.1487 0.0000 ( 13156 PWs) bands (ev): -64.7581 -38.9827 -38.9675 -38.7985 -17.3008 -16.4255 -9.1660 -7.9370 -7.7173 -6.6637 -5.8465 -5.2603 -4.7966 -1.7407 -1.5986 -0.9727 -0.0760 k = 0.2727 0.1575 0.0000 ( 13192 PWs) bands (ev): -64.7561 -38.9870 -38.9787 -38.8030 -17.2088 -16.3906 -9.1942 -7.9647 -7.8251 -6.7378 -5.7584 -5.3194 -4.8733 -1.7258 -1.6397 -0.8801 -0.0083 k = 0.2879 0.1662 0.0000 ( 13166 PWs) bands (ev): -64.7541 -39.0061 -38.9747 -38.8074 -17.1160 -16.3555 -9.2386 -8.0097 -7.9023 -6.8088 -5.6712 -5.3775 -4.9379 -1.7035 -1.6758 -0.7852 0.0547 k = 0.3030 0.1750 0.0000 ( 13174 PWs) bands (ev): -64.7521 -39.0247 -38.9708 -38.8117 -17.0232 -16.3205 -9.2956 -8.0961 -7.9296 -6.8762 -5.5859 -5.4336 -4.9872 -1.7068 -1.6747 -0.6902 0.1127 k = 0.3182 0.1837 0.0000 ( 13180 PWs) bands (ev): -64.7502 -39.0427 -38.9671 -38.8159 -16.9312 -16.2859 -9.3612 -8.1963 -7.9385 -6.9398 -5.5035 -5.4866 -5.0190 -1.7324 -1.6407 -0.5971 0.1656 k = 0.3333 0.1925 0.0000 ( 13208 PWs) bands (ev): -64.7484 -39.0599 -38.9635 -38.8199 -16.8411 -16.2521 -9.4317 -8.2961 -7.9464 -6.9993 -5.5360 -5.4248 -5.0321 -1.7525 -1.6026 -0.5077 0.2134 k = 0.3485 0.2012 0.0000 ( 13202 PWs) bands (ev): -64.7467 -39.0761 -38.9601 -38.8236 -16.7537 -16.2193 -9.5041 -8.3917 -7.9585 -7.0544 -5.5813 -5.3507 -5.0268 -1.7673 -1.5614 -0.4236 0.2562 k = 0.3636 0.2099 0.0000 ( 13200 PWs) bands (ev): -64.7451 -39.0912 -38.9569 -38.8272 -16.6702 -16.1881 -9.5761 -8.4816 -7.9763 -7.1048 -5.6224 -5.2821 -5.0047 -1.7772 -1.5180 -0.3462 0.2941 k = 0.3788 0.2187 0.0000 ( 13206 PWs) bands (ev): -64.7437 -39.1051 -38.9540 -38.8304 -16.5917 -16.1586 -9.6455 -8.5646 -7.9995 -7.1504 -5.6592 -5.2194 -4.9684 -1.7826 -1.4735 -0.2765 0.3273 k = 0.3939 0.2274 0.0000 ( 13184 PWs) bands (ev): -64.7423 -39.1176 -38.9513 -38.8333 -16.5191 -16.1314 -9.7108 -8.6400 -8.0265 -7.1910 -5.6914 -5.1633 -4.9218 -1.7842 -1.4288 -0.2151 0.3559 k = 0.4091 0.2362 0.0000 ( 13204 PWs) bands (ev): -64.7412 -39.1287 -38.9490 -38.8359 -16.4538 -16.1066 -9.7704 -8.7069 -8.0555 -7.2264 -5.7192 -5.1142 -4.8692 -1.7829 -1.3852 -0.1626 0.3802 k = 0.4242 0.2449 0.0000 ( 13218 PWs) bands (ev): -64.7401 -39.1382 -38.9470 -38.8382 -16.3966 -16.0847 -9.8231 -8.7647 -8.0842 -7.2566 -5.7426 -5.0723 -4.8151 -1.7795 -1.3440 -0.1191 0.4004 k = 0.4394 0.2537 0.0000 ( 13218 PWs) bands (ev): -64.7393 -39.1461 -38.9453 -38.8400 -16.3485 -16.0660 -9.8679 -8.8127 -8.1107 -7.2815 -5.7615 -5.0379 -4.7638 -1.7750 -1.3067 -0.0843 0.4167 k = 0.4545 0.2624 0.0000 ( 13230 PWs) bands (ev): -64.7386 -39.1524 -38.9439 -38.8415 -16.3104 -16.0508 -9.9037 -8.8507 -8.1331 -7.3009 -5.7762 -5.0112 -4.7192 -1.7704 -1.2750 -0.0579 0.4291 k = 0.4697 0.2712 0.0000 ( 13236 PWs) bands (ev): -64.7382 -39.1569 -38.9430 -38.8426 -16.2828 -16.0397 -9.9299 -8.8780 -8.1502 -7.3148 -5.7866 -4.9920 -4.6848 -1.7665 -1.2507 -0.0395 0.4379 k = 0.4848 0.2799 0.0000 ( 13234 PWs) bands (ev): -64.7379 -39.1596 -38.9424 -38.8432 -16.2661 -16.0328 -9.9458 -8.8946 -8.1609 -7.3231 -5.7928 -4.9805 -4.6631 -1.7638 -1.2354 -0.0286 0.4432 k = 0.5000 0.2887 0.0000 ( 13238 PWs) bands (ev): -64.7378 -39.1605 -38.9422 -38.8434 -16.2605 -16.0305 -9.9512 -8.9001 -8.1645 -7.3259 -5.7949 -4.9767 -4.6556 -1.7629 -1.2301 -0.0250 0.4449 k = 0.5067 0.2771 0.0000 ( 13252 PWs) bands (ev): -64.7378 -39.1602 -38.9422 -38.8439 -16.2596 -16.0299 -9.9485 -8.9028 -8.1636 -7.3256 -5.7945 -4.9974 -4.6447 -1.7616 -1.2291 -0.0213 0.4359 k = 0.5133 0.2656 0.0000 ( 13236 PWs) bands (ev): -64.7377 -39.1596 -38.9421 -38.8452 -16.2568 -16.0280 -9.9404 -8.9109 -8.1609 -7.3245 -5.7933 -5.0526 -4.6182 -1.7580 -1.2261 -0.0104 0.4096 k = 0.5200 0.2540 0.0000 ( 13230 PWs) bands (ev): -64.7376 -39.1585 -38.9419 -38.8475 -16.2523 -16.0250 -9.9271 -8.9242 -8.1566 -7.3226 -5.7916 -5.1313 -4.5865 -1.7529 -1.2204 0.0068 0.3683 k = 0.5267 0.2425 0.0000 ( 13234 PWs) bands (ev): -64.7375 -39.1569 -38.9416 -38.8507 -16.2461 -16.0207 -9.9084 -8.9427 -8.1505 -7.3195 -5.7899 -5.2263 -4.5555 -1.7477 -1.2112 0.0286 0.3161 k = 0.5333 0.2309 0.0000 ( 13216 PWs) bands (ev): -64.7373 -39.1549 -38.9413 -38.8547 -16.2382 -16.0153 -9.8845 -8.9661 -8.1428 -7.3151 -5.7889 -5.3334 -4.5273 -1.7441 -1.1975 0.0492 0.2609 k = 0.5400 0.2194 0.0000 ( 13214 PWs) bands (ev): -64.7371 -39.1525 -38.9409 -38.8596 -16.2288 -16.0089 -9.8556 -8.9941 -8.1335 -7.3089 -5.7900 -5.4494 -4.5024 -1.7437 -1.1781 0.0517 0.2221 k = 0.5467 0.2078 0.0000 ( 13232 PWs) bands (ev): -64.7369 -39.1497 -38.9405 -38.8652 -16.2178 -16.0015 -9.8216 -9.0263 -8.1227 -7.3007 -5.7964 -5.5698 -4.4806 -1.7484 -1.1523 0.0120 0.2258 k = 0.5533 0.1963 0.0000 ( 13216 PWs) bands (ev): -64.7366 -39.1464 -38.9400 -38.8716 -16.2056 -15.9931 -9.7828 -9.0622 -8.1107 -7.2902 -5.8208 -5.6809 -4.4611 -1.7591 -1.1195 -0.0581 0.2621 k = 0.5600 0.1848 0.0000 ( 13234 PWs) bands (ev): -64.7364 -39.1428 -38.9395 -38.8787 -16.1922 -15.9839 -9.7394 -9.1011 -8.0977 -7.2773 -5.9016 -5.7435 -4.4431 -1.7765 -1.0800 -0.1391 0.3128 k = 0.5667 0.1732 0.0000 ( 13226 PWs) bands (ev): -64.7361 -39.1387 -38.9389 -38.8864 -16.1777 -15.9740 -9.6916 -9.1425 -8.0837 -7.2618 -6.0301 -5.7655 -4.4257 -1.8007 -1.0343 -0.2229 0.3707 k = 0.5733 0.1617 0.0000 ( 13234 PWs) bands (ev): -64.7358 -39.1343 -38.9383 -38.8947 -16.1625 -15.9636 -9.6397 -9.1854 -8.0693 -7.2437 -6.1729 -5.7791 -4.4081 -1.8313 -0.9833 -0.3059 0.4329 k = 0.5800 0.1501 0.0000 ( 13236 PWs) bands (ev): -64.7355 -39.1296 -38.9377 -38.9035 -16.1466 -15.9526 -9.5842 -9.2289 -8.0547 -7.2231 -6.3208 -5.7927 -4.3896 -1.8678 -0.9281 -0.3860 0.4974 k = 0.5867 0.1386 0.0000 ( 13218 PWs) bands (ev): -64.7351 -39.1245 -38.9370 -38.9127 -16.1302 -15.9414 -9.5261 -9.2715 -8.0403 -7.2001 -6.4706 -5.8083 -4.3695 -1.9093 -0.8701 -0.4615 0.5628 k = 0.5933 0.1270 0.0000 ( 13214 PWs) bands (ev): -64.7348 -39.1191 -38.9364 -38.9222 -16.1137 -15.9299 -9.4687 -9.3096 -8.0268 -7.1748 -6.6201 -5.8266 -4.3474 -1.9551 -0.8107 -0.5310 0.6278 k = 0.6000 0.1155 0.0000 ( 13222 PWs) bands (ev): -64.7345 -39.1134 -38.9357 -38.9320 -16.0973 -15.9185 -9.4272 -9.3273 -8.0147 -7.1476 -6.7676 -5.8478 -4.3230 -2.0044 -0.7527 -0.5923 0.6911 k = 0.6067 0.1039 0.0000 ( 13212 PWs) bands (ev): -64.7342 -39.1074 -38.9419 -38.9351 -16.0812 -15.9072 -9.4341 -9.2920 -8.0051 -7.1188 -6.9112 -5.8717 -4.2963 -2.0561 -0.7082 -0.6336 0.7516 k = 0.6133 0.0924 0.0000 ( 13224 PWs) bands (ev): -64.7338 -39.1013 -38.9519 -38.9345 -16.0656 -15.8963 -9.4653 -9.2277 -7.9993 -7.0893 -7.0480 -5.8981 -4.2675 -2.1091 -0.7231 -0.6099 0.8082 k = 0.6200 0.0808 0.0000 ( 13212 PWs) bands (ev): -64.7336 -39.0949 -38.9618 -38.9339 -16.0509 -15.8860 -9.4992 -9.1556 -7.9991 -7.1770 -7.0579 -5.9262 -4.2371 -2.1623 -0.7616 -0.5579 0.8599 k = 0.6267 0.0693 0.0000 ( 13214 PWs) bands (ev): -64.7333 -39.0885 -38.9715 -38.9334 -16.0373 -15.8763 -9.5314 -9.0805 -8.0069 -7.2924 -7.0277 -5.9553 -4.2057 -2.2142 -0.7972 -0.5054 0.9059 k = 0.6333 0.0577 0.0000 ( 13192 PWs) bands (ev): -64.7330 -39.0821 -38.9808 -38.9329 -16.0251 -15.8676 -9.5603 -9.0046 -8.0259 -7.3905 -6.9985 -5.9843 -4.1746 -2.2632 -0.8269 -0.4566 0.9455 k = 0.6400 0.0462 0.0000 ( 13179 PWs) bands (ev): -64.7328 -39.0759 -38.9896 -38.9325 -16.0146 -15.8601 -9.5850 -8.9299 -8.0579 -7.4674 -6.9714 -6.0118 -4.1451 -2.3076 -0.8505 -0.4135 0.9782 k = 0.6467 0.0346 0.0000 ( 13197 PWs) bands (ev): -64.7327 -39.0701 -38.9975 -38.9321 -16.0059 -15.8539 -9.6049 -8.8593 -8.1017 -7.5212 -6.9479 -6.0363 -4.1190 -2.3455 -0.8679 -0.3776 1.0036 k = 0.6533 0.0231 0.0000 ( 13217 PWs) bands (ev): -64.7325 -39.0652 -39.0040 -38.9319 -15.9995 -15.8492 -9.6196 -8.7979 -8.1498 -7.5540 -6.9294 -6.0559 -4.0981 -2.3746 -0.8797 -0.3504 1.0216 k = 0.6600 0.0115 0.0000 ( 13211 PWs) bands (ev): -64.7325 -39.0617 -39.0083 -38.9317 -15.9954 -15.8463 -9.6286 -8.7537 -8.1895 -7.5704 -6.9174 -6.0688 -4.0844 -2.3933 -0.8863 -0.3332 1.0322 k = 0.6667 0.0000 0.0000 ( 13251 PWs) bands (ev): -64.7324 -39.0605 -39.0099 -38.9317 -15.9940 -15.8453 -9.6317 -8.7372 -8.2054 -7.5750 -6.9133 -6.0734 -4.0795 -2.3998 -0.8884 -0.3272 1.0356 k = 0.6533 0.0000 0.0000 ( 13217 PWs) bands (ev): -64.7325 -39.0617 -39.0084 -38.9317 -15.9955 -15.8463 -9.6285 -8.7536 -8.1887 -7.5713 -6.9176 -6.0686 -4.0847 -2.3931 -0.8866 -0.3334 1.0324 k = 0.6400 0.0000 0.0000 ( 13205 PWs) bands (ev): -64.7326 -39.0646 -39.0044 -38.9319 -16.0001 -15.8496 -9.6190 -8.7965 -8.1433 -7.5617 -6.9304 -6.0540 -4.1003 -2.3731 -0.8817 -0.3525 1.0229 k = 0.6267 0.0000 0.0000 ( 13199 PWs) bands (ev): -64.7327 -39.0686 -38.9986 -38.9322 -16.0080 -15.8550 -9.6028 -8.8544 -8.0796 -7.5472 -6.9509 -6.0301 -4.1261 -2.3405 -0.8746 -0.3845 1.0080 k = 0.6133 0.0000 0.0000 ( 13211 PWs) bands (ev): -64.7329 -39.0728 -38.9917 -38.9326 -16.0196 -15.8627 -9.5800 -8.9181 -8.0066 -7.5282 -6.9778 -5.9979 -4.1611 -2.2968 -0.8662 -0.4291 0.9883 k = 0.6000 0.0000 0.0000 ( 13237 PWs) bands (ev): -64.7332 -39.0768 -38.9843 -38.9332 -16.0349 -15.8726 -9.5506 -8.9819 -7.9306 -7.5043 -7.0094 -5.9585 -4.2038 -2.2441 -0.8576 -0.4855 0.9649 k = 0.5867 0.0000 0.0000 ( 13221 PWs) bands (ev): -64.7336 -39.0804 -38.9764 -38.9339 -16.0543 -15.8847 -9.5146 -9.0426 -7.8565 -7.4742 -7.0440 -5.9134 -4.2525 -2.1846 -0.8500 -0.5520 0.9385 k = 0.5733 0.0000 0.0000 ( 13215 PWs) bands (ev): -64.7340 -39.0834 -38.9682 -38.9348 -16.0778 -15.8987 -9.4721 -9.0980 -7.7888 -7.4360 -7.0799 -5.8638 -4.3053 -2.1208 -0.8454 -0.6262 0.9102 k = 0.5600 0.0000 0.0000 ( 13199 PWs) bands (ev): -64.7345 -39.0856 -38.9599 -38.9358 -16.1057 -15.9146 -9.4238 -9.1467 -7.7319 -7.3881 -7.1150 -5.8106 -4.3606 -2.0552 -0.8480 -0.7029 0.8807 k = 0.5467 0.0000 0.0000 ( 13205 PWs) bands (ev): -64.7351 -39.0870 -38.9515 -38.9370 -16.1380 -15.9323 -9.3708 -9.1867 -7.6880 -7.3320 -7.1454 -5.7548 -4.4169 -1.9901 -0.8714 -0.7674 0.8508 k = 0.5333 0.0000 0.0000 ( 13195 PWs) bands (ev): -64.7358 -39.0876 -38.9430 -38.9383 -16.1747 -15.9515 -9.3188 -9.2121 -7.6570 -7.2808 -7.1585 -5.6973 -4.4727 -1.9279 -0.9345 -0.7992 0.8213 k = 0.5200 0.0000 0.0000 ( 13211 PWs) bands (ev): -64.7365 -39.0873 -38.9398 -38.9345 -16.2158 -15.9721 -9.2922 -9.1987 -7.6372 -7.2679 -7.1230 -5.6386 -4.5270 -1.8708 -1.0197 -0.8142 0.7926 k = 0.5067 0.0000 0.0000 ( 13189 PWs) bands (ev): -64.7373 -39.0860 -38.9414 -38.9261 -16.2611 -15.9940 -9.2983 -9.1392 -7.6266 -7.2854 -7.0488 -5.5793 -4.5789 -1.8214 -1.1088 -0.8280 0.7650 k = 0.4933 0.0000 0.0000 ( 13179 PWs) bands (ev): -64.7382 -39.0838 -38.9432 -38.9177 -16.3104 -16.0171 -9.3083 -9.0629 -7.6238 -7.3089 -6.9622 -5.5200 -4.6275 -1.7823 -1.1945 -0.8449 0.7386 k = 0.4800 0.0000 0.0000 ( 13181 PWs) bands (ev): -64.7392 -39.0806 -38.9451 -38.9094 -16.3635 -16.0413 -9.3139 -8.9783 -7.6277 -7.3315 -6.8712 -5.4612 -4.6723 -1.7571 -1.2713 -0.8658 0.7131 k = 0.4667 0.0000 0.0000 ( 13187 PWs) bands (ev): -64.7402 -39.0766 -38.9472 -38.9012 -16.4202 -16.0665 -9.3139 -8.8877 -7.6377 -7.3515 -6.7786 -5.4032 -4.7131 -1.7497 -1.3336 -0.8913 0.6882 k = 0.4533 0.0000 0.0000 ( 13181 PWs) bands (ev): -64.7413 -39.0715 -38.9494 -38.8932 -16.4800 -16.0925 -9.3080 -8.7918 -7.6529 -7.3679 -6.6860 -5.3465 -4.7496 -1.7626 -1.3775 -0.9209 0.6632 k = 0.4400 0.0000 0.0000 ( 13199 PWs) bands (ev): -64.7425 -39.0656 -38.9517 -38.8852 -16.5427 -16.1192 -9.2967 -8.6914 -7.6729 -7.3804 -6.5945 -5.2916 -4.7818 -1.7935 -1.4038 -0.9543 0.6374 k = 0.4267 0.0000 0.0000 ( 13199 PWs) bands (ev): -64.7438 -39.0588 -38.9542 -38.8774 -16.6079 -16.1465 -9.2804 -8.5868 -7.6970 -7.3885 -6.5052 -5.2388 -4.8095 -1.8351 -1.4180 -0.9909 0.6100 k = 0.4133 0.0000 0.0000 ( 13203 PWs) bands (ev): -64.7451 -39.0511 -38.9568 -38.8698 -16.6753 -16.1744 -9.2598 -8.4787 -7.7244 -7.3918 -6.4191 -5.1886 -4.8326 -1.8797 -1.4261 -1.0300 0.5801 k = 0.4000 0.0000 0.0000 ( 13207 PWs) bands (ev): -64.7464 -39.0426 -38.9595 -38.8623 -16.7444 -16.2026 -9.2359 -8.3677 -7.7543 -7.3896 -6.3377 -5.1416 -4.8506 -1.9213 -1.4325 -1.0708 0.5470 k = 0.3867 0.0000 0.0000 ( 13201 PWs) bands (ev): -64.7478 -39.0333 -38.9623 -38.8551 -16.8150 -16.2312 -9.2096 -8.2546 -7.7855 -7.3817 -6.2625 -5.0984 -4.8624 -1.9566 -1.4390 -1.1126 0.5101 k = 0.3733 0.0000 0.0000 ( 13189 PWs) bands (ev): -64.7492 -39.0233 -38.9651 -38.8480 -16.8866 -16.2599 -9.1823 -8.1400 -7.8167 -7.3672 -6.1951 -5.0600 -4.8666 -1.9833 -1.4466 -1.1545 0.4688 k = 0.3600 0.0000 0.0000 ( 13203 PWs) bands (ev): -64.7507 -39.0127 -38.9681 -38.8412 -16.9588 -16.2887 -9.1553 -8.0251 -7.8461 -7.3457 -6.1377 -5.0268 -4.8615 -2.0005 -1.4551 -1.1959 0.4228 k = 0.3467 0.0000 0.0000 ( 13211 PWs) bands (ev): -64.7522 -39.0014 -38.9711 -38.8345 -17.0315 -16.3174 -9.1304 -7.9116 -7.8716 -7.3162 -6.0923 -4.9988 -4.8462 -2.0078 -1.4640 -1.2362 0.3719 k = 0.3333 0.0000 0.0000 ( 13207 PWs) bands (ev): -64.7538 -38.9896 -38.9741 -38.8281 -17.1041 -16.3460 -9.1094 -7.8928 -7.7990 -7.2776 -6.0604 -4.9739 -4.8214 -2.0054 -1.4727 -1.2745 0.3160 k = 0.3200 0.0000 0.0000 ( 13209 PWs) bands (ev): -64.7553 -38.9774 -38.9771 -38.8219 -17.1764 -16.3744 -9.0942 -7.9052 -7.6918 -7.2287 -6.0430 -4.9501 -4.7887 -1.9940 -1.4802 -1.3102 0.2552 k = 0.3067 0.0000 0.0000 ( 13197 PWs) bands (ev): -64.7569 -38.9803 -38.9647 -38.8159 -17.2481 -16.4024 -9.0864 -7.9081 -7.5906 -7.1682 -6.0401 -4.9265 -4.7493 -1.9747 -1.4857 -1.3427 0.1899 k = 0.2933 0.0000 0.0000 ( 13203 PWs) bands (ev): -64.7584 -38.9834 -38.9517 -38.8102 -17.3188 -16.4299 -9.0874 -7.8999 -7.4968 -7.0955 -6.0505 -4.9039 -4.7038 -1.9484 -1.4884 -1.3711 0.1204 k = 0.2800 0.0000 0.0000 ( 13209 PWs) bands (ev): -64.7600 -38.9865 -38.9385 -38.8047 -17.3884 -16.4570 -9.0975 -7.8801 -7.4105 -7.0112 -6.0726 -4.8837 -4.6524 -1.9166 -1.4880 -1.3941 0.0472 k = 0.2667 0.0000 0.0000 ( 13211 PWs) bands (ev): -64.7616 -38.9896 -38.9251 -38.7995 -17.4564 -16.4834 -9.1167 -7.8488 -7.3302 -6.9175 -6.1041 -4.8673 -4.5960 -1.8805 -1.4849 -1.4100 -0.0292 k = 0.2533 0.0000 0.0000 ( 13211 PWs) bands (ev): -64.7631 -38.9927 -38.9116 -38.7945 -17.5228 -16.5090 -9.1439 -7.8068 -7.2539 -6.8175 -6.1428 -4.8556 -4.5363 -1.8414 -1.4813 -1.4152 -0.1080 k = 0.2400 0.0000 0.0000 ( 13211 PWs) bands (ev): -64.7646 -38.9957 -38.8981 -38.7898 -17.5872 -16.5339 -9.1778 -7.7555 -7.1793 -6.7140 -6.1867 -4.8488 -4.4748 -1.8002 -1.4795 -1.4067 -0.1886 k = 0.2267 0.0000 0.0000 ( 13213 PWs) bands (ev): -64.7661 -38.9986 -38.8848 -38.7853 -17.6493 -16.5579 -9.2169 -7.6965 -7.1048 -6.6097 -6.2339 -4.8474 -4.4133 -1.7577 -1.4778 -1.3857 -0.2703 k = 0.2133 0.0000 0.0000 ( 13233 PWs) bands (ev): -64.7675 -39.0015 -38.8716 -38.7811 -17.7091 -16.5810 -9.2599 -7.6315 -7.0294 -6.5071 -6.2825 -4.8511 -4.3533 -1.7142 -1.4729 -1.3557 -0.3524 k = 0.2000 0.0000 0.0000 ( 13225 PWs) bands (ev): -64.7689 -39.0042 -38.8588 -38.7772 -17.7663 -16.6030 -9.3051 -7.5620 -6.9523 -6.4112 -6.3276 -4.8603 -4.2961 -1.6701 -1.4621 -1.3194 -0.4340 k = 0.1867 0.0000 0.0000 ( 13231 PWs) bands (ev): -64.7703 -39.0069 -38.8462 -38.7735 -17.8206 -16.6240 -9.3516 -7.4894 -6.8731 -6.3931 -6.2985 -4.8747 -4.2427 -1.6259 -1.4439 -1.2790 -0.5143 k = 0.1733 0.0000 0.0000 ( 13255 PWs) bands (ev): -64.7715 -39.0095 -38.8341 -38.7700 -17.8720 -16.6438 -9.3982 -7.4152 -6.7918 -6.4380 -6.2100 -4.8947 -4.1938 -1.5823 -1.4171 -1.2362 -0.5926 k = 0.1600 0.0000 0.0000 ( 13263 PWs) bands (ev): -64.7728 -39.0119 -38.8226 -38.7668 -17.9202 -16.6623 -9.4440 -7.3406 -6.7084 -6.4844 -6.1237 -4.9201 -4.1497 -1.5401 -1.3810 -1.1927 -0.6679 k = 0.1467 0.0000 0.0000 ( 13259 PWs) bands (ev): -64.7739 -39.0141 -38.8116 -38.7639 -17.9652 -16.6796 -9.4884 -7.2668 -6.6231 -6.5288 -6.0429 -4.9510 -4.1106 -1.4994 -1.3361 -1.1499 -0.7394 k = 0.1333 0.0000 0.0000 ( 13265 PWs) bands (ev): -64.7750 -39.0162 -38.8013 -38.7612 -18.0067 -16.6956 -9.5306 -7.1949 -6.5731 -6.5334 -5.9685 -4.9875 -4.0766 -1.4599 -1.2840 -1.1095 -0.8058 k = 0.1200 0.0000 0.0000 ( 13283 PWs) bands (ev): -64.7759 -39.0182 -38.7918 -38.7588 -18.0446 -16.7102 -9.5702 -7.1260 -6.6111 -6.4454 -5.9009 -5.0295 -4.0474 -1.4209 -1.2269 -1.0738 -0.8649 k = 0.1067 0.0000 0.0000 ( 13281 PWs) bands (ev): -64.7768 -39.0199 -38.7831 -38.7567 -18.0789 -16.7234 -9.6067 -7.0611 -6.6467 -6.3550 -5.8403 -5.0770 -4.0228 -1.3824 -1.1674 -1.0481 -0.9118 k = 0.0933 0.0000 0.0000 ( 13275 PWs) bands (ev): -64.7776 -39.0215 -38.7752 -38.7548 -18.1094 -16.7351 -9.6397 -7.0011 -6.6787 -6.2636 -5.7870 -5.1299 -4.0023 -1.3447 -1.1076 -1.0449 -0.9337 k = 0.0800 0.0000 0.0000 ( 13265 PWs) bands (ev): -64.7783 -39.0229 -38.7683 -38.7531 -18.1360 -16.7453 -9.6689 -6.9471 -6.7068 -6.1716 -5.7410 -5.1881 -3.9856 -1.3086 -1.0689 -1.0492 -0.9269 k = 0.0667 0.0000 0.0000 ( 13263 PWs) bands (ev): -64.7789 -39.0241 -38.7624 -38.7517 -18.1587 -16.7540 -9.6940 -6.8997 -6.7308 -6.0794 -5.7023 -5.2512 -3.9723 -1.2751 -1.1003 -0.9959 -0.9092 k = 0.0533 0.0000 0.0000 ( 13281 PWs) bands (ev): -64.7794 -39.0251 -38.7575 -38.7506 -18.1773 -16.7612 -9.7149 -6.8598 -6.7507 -5.9876 -5.6707 -5.3191 -3.9620 -1.2455 -1.1301 -0.9484 -0.8911 k = 0.0400 0.0000 0.0000 ( 13261 PWs) bands (ev): -64.7798 -39.0258 -38.7536 -38.7497 -18.1918 -16.7668 -9.7313 -6.8281 -6.7662 -5.8965 -5.6463 -5.3913 -3.9543 -1.2209 -1.1546 -0.9090 -0.8757 k = 0.0267 0.0000 0.0000 ( 13275 PWs) bands (ev): -64.7801 -39.0264 -38.7508 -38.7491 -18.2023 -16.7708 -9.7431 -6.8050 -6.7774 -5.8068 -5.6289 -5.4675 -3.9491 -1.2025 -1.1726 -0.8795 -0.8643 k = 0.0133 0.0000 0.0000 ( 13267 PWs) bands (ev): -64.7802 -39.0267 -38.7491 -38.7487 -18.2085 -16.7732 -9.7502 -6.7910 -6.7841 -5.7194 -5.6185 -5.5468 -3.9460 -1.1911 -1.1836 -0.8612 -0.8573 k = 0.0000 0.0000 0.0000 ( 13265 PWs) bands (ev): -64.7803 -39.0268 -38.7486 -38.7486 -18.2106 -16.7740 -9.7526 -6.7863 -6.7863 -5.6484 -5.6150 -5.6150 -3.9450 -1.1873 -1.1873 -0.8550 -0.8550 Writing output data file single_+0.10.save init_run : 1.70s CPU 2.01s WALL ( 1 calls) electrons : 306.94s CPU 354.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.36s CPU 0.36s WALL ( 109 calls) wfcinit:wfcr : 14.49s CPU 14.52s WALL ( 109 calls) potinit : 0.14s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 306.94s CPU 354.53s 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 0.03s WALL ( 1 calls) newd : 0.41s CPU 0.66s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.63s CPU 0.69s WALL ( 109 calls) cegterg : 287.67s CPU 289.77s WALL ( 218 calls) Called by sum_band: Called by *egterg: h_psi : 225.03s CPU 225.47s WALL ( 3013 calls) s_psi : 9.34s CPU 9.37s WALL ( 3013 calls) g_psi : 3.01s CPU 3.04s WALL ( 2686 calls) cdiaghg : 2.45s CPU 2.46s WALL ( 2795 calls) cegterg:over : 22.73s CPU 22.76s WALL ( 2686 calls) cegterg:upda : 18.42s CPU 18.42s WALL ( 2686 calls) cegterg:last : 14.99s CPU 15.01s WALL ( 763 calls) Called by h_psi: h_psi:pot : 223.16s CPU 223.68s WALL ( 3013 calls) h_psi:calbec : 9.88s CPU 9.88s WALL ( 3013 calls) vloc_psi : 203.93s CPU 204.37s WALL ( 3013 calls) add_vuspsi : 9.35s CPU 9.42s WALL ( 3013 calls) General routines calbec : 9.88s CPU 9.88s WALL ( 3013 calls) fft : 0.05s CPU 0.06s WALL ( 6 calls) ffts : 0.00s CPU 0.00s WALL ( 1 calls) fftw : 164.41s CPU 164.90s WALL ( 80772 calls) interpolate : 0.01s CPU 0.02s WALL ( 1 calls) davcio : 0.04s CPU 45.42s WALL ( 109 calls) Parallel routines fft_scatter : 17.61s CPU 17.49s WALL ( 80779 calls) PWSCF : 5m 9.35s CPU 5m58.42s WALL This run was terminated on: 21:27:38 18Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=