Program PWSCF v.5.0.2 (svn rev. 9656) starts on 2Oct2015 at 19: 0:13 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.php Parallel version (MPI), running on 1 processors 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 Waiting for input... Reading input from standard input Message from routine iosys: pot_extrapolation='second_order' not available, using 'atomic' Message from routine iosys: wfc_extrapolation='second_order' not available, using 'atomic' IMPORTANT: XC functional enforced from input : Exchange-correlation = VDW-DF2 ( 1 413 0 2) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized 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 49109 16345 4275 3736455 718973 95847 Title: N doped Graphene bravais-lattice index = 8 lattice parameter (alat) = 37.7945 a.u. unit-cell volume = 32392.0060 (a.u.)^3 number of atoms/cell = 112 number of atomic types = 3 number of electrons = 406.00 number of Kohn-Sham states= 300 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 360.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = VDW-DF2 ( 1 413 0 2) EXX-fraction = 0.00 nstep = 50 celldm(1)= 37.794523 celldm(2)= 1.200000 celldm(3)= 0.500000 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) = ( 0.000000 1.200000 0.000000 ) a(3) = ( 0.000000 0.000000 0.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.833333 0.000000 ) b(3) = ( 0.000000 0.000000 2.000000 ) PseudoPot. # 1 for C read from file: /home/dft/pseudo/C.pbe-rrkjus.UPF MD5 check sum: 00fb224312de0c5b6853bd333518df6f Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /home/dft/pseudo/N.pbe-rrkjus.UPF MD5 check sum: 0c3fbe5807a93f9ba59d5a7019aa238b Pseudo is Ultrasoft, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1257 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for H read from file: /home/dft/pseudo/H.pbe-rrkjus.UPF MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1061 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients vdW kernel table read from file vdW_kernel_table MD5 check sum: 0a4154cf8df93399e9e1083ad38bf4e4 atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) N 5.00 14.00674 N ( 1.00) H 1.00 1.00794 H ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.3500000 0.8733940 0.0000000 ) 2 C tau( 2) = ( 0.7500000 0.8733940 0.0000000 ) 3 C tau( 3) = ( 0.3500000 0.3050500 0.0000000 ) 4 C tau( 4) = ( 0.7500000 0.3050500 0.0000000 ) 5 C tau( 5) = ( 0.3500000 0.3405715 0.0615250 ) 6 C tau( 6) = ( 0.7500000 0.3405715 0.0615250 ) 7 C tau( 7) = ( 0.3500000 0.4116145 0.0615250 ) 8 C tau( 8) = ( 0.7500000 0.4116145 0.0615250 ) 9 C tau( 9) = ( 0.3500000 0.4471360 0.0000000 ) 10 C tau( 10) = ( 0.7500000 0.4471360 0.0000000 ) 11 C tau( 11) = ( 0.3500000 0.5181790 0.0000000 ) 12 C tau( 12) = ( 0.7500000 0.5181790 0.0000000 ) 13 C tau( 13) = ( 0.3500000 0.5537005 0.0615250 ) 14 C tau( 14) = ( 0.7500000 0.5537005 0.0615250 ) 15 C tau( 15) = ( 0.3500000 0.6247435 0.0615250 ) 16 C tau( 16) = ( 0.7500000 0.6247435 0.0615250 ) 17 C tau( 17) = ( 0.3500000 0.6602650 0.0000000 ) 18 C tau( 18) = ( 0.7500000 0.6602650 0.0000000 ) 19 C tau( 19) = ( 0.3500000 0.7313080 0.0000000 ) 20 C tau( 20) = ( 0.7500000 0.7313080 0.0000000 ) 21 C tau( 21) = ( 0.3500000 0.7668295 0.0615250 ) 22 C tau( 22) = ( 0.7500000 0.7668295 0.0615250 ) 23 C tau( 23) = ( 0.3500000 0.8378725 0.0615250 ) 24 C tau( 24) = ( 0.7500000 0.8378725 0.0615250 ) 25 H tau( 25) = ( 0.3500000 0.9284440 0.0000000 ) 26 H tau( 26) = ( 0.7500000 0.9284440 0.0000000 ) 27 H tau( 27) = ( 0.3500000 0.2500000 0.0000000 ) 28 H tau( 28) = ( 0.7500000 0.2500000 0.0000000 ) 29 C tau( 29) = ( 0.3500000 0.8733940 0.1230501 ) 30 C tau( 30) = ( 0.7500000 0.8733940 0.1230501 ) 31 C tau( 31) = ( 0.3500000 0.3050500 0.1230501 ) 32 C tau( 32) = ( 0.7500000 0.3050500 0.1230501 ) 33 C tau( 33) = ( 0.3500000 0.3405715 0.1845751 ) 34 N tau( 34) = ( 0.7500000 0.3405715 0.1845751 ) 35 C tau( 35) = ( 0.3500000 0.4116145 0.1845751 ) 36 C tau( 36) = ( 0.7500000 0.4116145 0.1845751 ) 37 C tau( 37) = ( 0.3500000 0.4471360 0.1230501 ) 38 C tau( 38) = ( 0.7500000 0.4471360 0.1230501 ) 39 C tau( 39) = ( 0.3500000 0.5181790 0.1230501 ) 40 C tau( 40) = ( 0.7500000 0.5181790 0.1230501 ) 41 C tau( 41) = ( 0.3500000 0.5537005 0.1845751 ) 42 N tau( 42) = ( 0.7500000 0.5537005 0.1845751 ) 43 C tau( 43) = ( 0.3500000 0.6247435 0.1845751 ) 44 C tau( 44) = ( 0.7500000 0.6247435 0.1845751 ) 45 C tau( 45) = ( 0.3500000 0.6602650 0.1230501 ) 46 C tau( 46) = ( 0.7500000 0.6602650 0.1230501 ) 47 C tau( 47) = ( 0.3500000 0.7313080 0.1230501 ) 48 C tau( 48) = ( 0.7500000 0.7313080 0.1230501 ) 49 C tau( 49) = ( 0.3500000 0.7668295 0.1845751 ) 50 C tau( 50) = ( 0.7500000 0.7668295 0.1845751 ) 51 N tau( 51) = ( 0.3500000 0.8378725 0.1845751 ) 52 C tau( 52) = ( 0.7500000 0.8378725 0.1845751 ) 53 H tau( 53) = ( 0.3500000 0.9284440 0.1230501 ) 54 H tau( 54) = ( 0.7500000 0.9284440 0.1230501 ) 55 H tau( 55) = ( 0.3500000 0.2500000 0.1230501 ) 56 H tau( 56) = ( 0.7500000 0.2500000 0.1230501 ) 57 C tau( 57) = ( 0.3500000 0.8733940 0.2461002 ) 58 C tau( 58) = ( 0.7500000 0.8733940 0.2461002 ) 59 C tau( 59) = ( 0.3500000 0.3050500 0.2461002 ) 60 C tau( 60) = ( 0.7500000 0.3050500 0.2461002 ) 61 C tau( 61) = ( 0.3500000 0.3405715 0.3076252 ) 62 C tau( 62) = ( 0.7500000 0.3405715 0.3076252 ) 63 C tau( 63) = ( 0.3500000 0.4116145 0.3076252 ) 64 C tau( 64) = ( 0.7500000 0.4116145 0.3076252 ) 65 C tau( 65) = ( 0.3500000 0.4471360 0.2461002 ) 66 C tau( 66) = ( 0.7500000 0.4471360 0.2461002 ) 67 C tau( 67) = ( 0.3500000 0.5181790 0.2461002 ) 68 C tau( 68) = ( 0.7500000 0.5181790 0.2461002 ) 69 C tau( 69) = ( 0.3500000 0.5537005 0.3076252 ) 70 C tau( 70) = ( 0.7500000 0.5535205 0.3076252 ) 71 C tau( 71) = ( 0.3500000 0.6247435 0.3076252 ) 72 C tau( 72) = ( 0.7500000 0.6247435 0.3076252 ) 73 C tau( 73) = ( 0.3500000 0.6602650 0.2461002 ) 74 C tau( 74) = ( 0.7500000 0.6602650 0.2461002 ) 75 C tau( 75) = ( 0.3500000 0.7313080 0.2461002 ) 76 C tau( 76) = ( 0.7500000 0.7313080 0.2461002 ) 77 C tau( 77) = ( 0.3500000 0.7668295 0.3076252 ) 78 C tau( 78) = ( 0.7500000 0.7668295 0.3076252 ) 79 C tau( 79) = ( 0.3500000 0.8378725 0.3076252 ) 80 C tau( 80) = ( 0.7500000 0.8378725 0.3076252 ) 81 H tau( 81) = ( 0.3500000 0.9284440 0.2461002 ) 82 H tau( 82) = ( 0.7500000 0.9284440 0.2461002 ) 83 H tau( 83) = ( 0.3500000 0.2500000 0.2461002 ) 84 H tau( 84) = ( 0.7500000 0.2500000 0.2461002 ) 85 N tau( 85) = ( 0.3500000 0.8733940 0.3691503 ) 86 C tau( 86) = ( 0.7500000 0.8733940 0.3691503 ) 87 C tau( 87) = ( 0.3500000 0.3050500 0.3691503 ) 88 N tau( 88) = ( 0.7500000 0.3050500 0.3691503 ) 89 N tau( 89) = ( 0.3500000 0.3405715 0.4306753 ) 90 C tau( 90) = ( 0.7500000 0.3405715 0.4306753 ) 91 C tau( 91) = ( 0.3500000 0.4116145 0.4306753 ) 92 C tau( 92) = ( 0.7500000 0.4116145 0.4306753 ) 93 C tau( 93) = ( 0.3500000 0.4471360 0.3691503 ) 94 C tau( 94) = ( 0.7500000 0.4471360 0.3691503 ) 95 C tau( 95) = ( 0.3500000 0.5181790 0.3691503 ) 96 C tau( 96) = ( 0.7500000 0.5181790 0.3691503 ) 97 C tau( 97) = ( 0.3500000 0.5537005 0.4306753 ) 98 C tau( 98) = ( 0.7500000 0.5535205 0.4306753 ) 99 C tau( 99) = ( 0.3500000 0.6247435 0.4306753 ) 100 C tau( 100) = ( 0.7500000 0.6247435 0.4306753 ) 101 C tau( 101) = ( 0.3500000 0.6602650 0.3691503 ) 102 C tau( 102) = ( 0.7500000 0.6602650 0.3691503 ) 103 C tau( 103) = ( 0.3500000 0.7313080 0.3691503 ) 104 C tau( 104) = ( 0.7500000 0.7313080 0.3691503 ) 105 C tau( 105) = ( 0.3500000 0.7668295 0.4306753 ) 106 C tau( 106) = ( 0.7500000 0.7668295 0.4306753 ) 107 C tau( 107) = ( 0.3500000 0.8378725 0.4306753 ) 108 C tau( 108) = ( 0.7500000 0.8378725 0.4306753 ) 109 H tau( 109) = ( 0.3500000 0.9284440 0.3691503 ) 110 H tau( 110) = ( 0.7500000 0.9284440 0.3691503 ) 111 H tau( 111) = ( 0.3500000 0.2500000 0.3691503 ) 112 H tau( 112) = ( 0.7500000 0.2500000 0.3691503 ) number of k points= 16 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1041667 0.5000000), wk = 0.1250000 k( 2) = ( 0.1250000 0.3125000 0.5000000), wk = 0.1250000 k( 3) = ( 0.3750000 0.1041667 0.5000000), wk = 0.1250000 k( 4) = ( 0.3750000 0.3125000 0.5000000), wk = 0.1250000 k( 5) = ( -0.1250000 -0.1041667 0.5000000), wk = 0.1250000 k( 6) = ( -0.1250000 0.1041667 -0.5000000), wk = 0.1250000 k( 7) = ( 0.1250000 -0.1041667 -0.5000000), wk = 0.1250000 k( 8) = ( -0.1250000 -0.3125000 0.5000000), wk = 0.1250000 k( 9) = ( -0.1250000 0.3125000 -0.5000000), wk = 0.1250000 k( 10) = ( 0.1250000 -0.3125000 -0.5000000), wk = 0.1250000 k( 11) = ( -0.3750000 -0.1041667 0.5000000), wk = 0.1250000 k( 12) = ( -0.3750000 0.1041667 -0.5000000), wk = 0.1250000 k( 13) = ( 0.3750000 -0.1041667 -0.5000000), wk = 0.1250000 k( 14) = ( -0.3750000 -0.3125000 0.5000000), wk = 0.1250000 k( 15) = ( -0.3750000 0.3125000 -0.5000000), wk = 0.1250000 k( 16) = ( 0.3750000 -0.3125000 -0.5000000), wk = 0.1250000 Dense grid: 3736455 G-vectors FFT dimensions: ( 240, 288, 120) Smooth grid: 718973 G-vectors FFT dimensions: ( 135, 160, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 411.67 Mb ( 89931, 300) NL pseudopotentials 1097.79 Mb ( 89931, 800) Each V/rho on FFT grid 126.56 Mb (8294400) Each G-vector array 28.51 Mb (3736455) G-vector shells 0.63 Mb ( 82549) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1646.69 Mb ( 89931, 1200) Each subspace H/S matrix 21.97 Mb (1200,1200) Each matrix 3.66 Mb ( 800, 300) Arrays for rho mixing 1012.50 Mb (8294400, 8) writing wfc files to a dedicated directory Initial potential from superposition of free atoms Check: negative starting charge= -0.001422 starting charge 404.45595, renormalised to 406.00000 negative rho (up, down): 0.143E-02 0.000E+00