Dear all, I'm trying 4x4x1 supercell slab calculation using attached inputfile. Pw.x doesn't make errors but output file doesn't progerss. I think this is caused by some basic issues...(nat, or k-point setting in supercell ?) but I didn't find answer. I tried to reduce the number of atoms, but it didn't work.
I would appreciate if you reply. Riki
&CONTROL calculation = 'scf' prefix='Ni' tstress = .true. tprnfor = .true. pseudo_dir = '/cygdrive/c/Users/suemasa/Documents/q-e-qe-6.6/pseudo', outdir='./work/' disk_io='low' wf_collect=.true. / &SYSTEM ibrav = 4, celldm(1) = 18.738342, celldm(3) = 2.233226, nat = 112, ntyp = 1, ecutwfc = 75, ecutrho = 476, nosym = .true. , occupations = 'smearing' , degauss = 0.02 , smearing = 'm-v' , / &ELECTRONS conv_thr = 1.D-5 , mixing_mode = 'local-TF' , mixing_beta = 0.5, / ATOMIC_SPECIES Ni 1.00000 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS alat Ni 0.000000 0.000000 0.000000 Ni 0.250000 0.000000 0.000000 Ni 0.500000 0.000000 0.000000 Ni 0.750000 0.000000 0.000000 Ni -0.125000 0.216506 0.000000 Ni 0.125000 0.216506 0.000000 Ni 0.375000 0.216506 0.000000 Ni 0.625000 0.216506 0.000000 Ni -0.250000 0.433013 0.000000 Ni 0.000000 0.433013 0.000000 Ni 0.250000 0.433013 0.000000 Ni 0.500000 0.433013 0.000000 Ni -0.375000 0.649519 0.000000 Ni -0.125000 0.649519 0.000000 Ni 0.125000 0.649519 0.000000 Ni 0.375000 0.649519 0.000000 Ni 0.000000 0.144338 0.204124 Ni 0.250000 0.144338 0.204124 Ni 0.500000 0.144338 0.204124 Ni 0.750000 0.144338 0.204124 Ni -0.125000 0.360844 0.204124 Ni 0.125000 0.360844 0.204124 Ni 0.375000 0.360844 0.204124 Ni 0.625000 0.360844 0.204124 Ni -0.250000 0.577350 0.204124 Ni 0.000000 0.577350 0.204124 Ni 0.250000 0.577350 0.204124 Ni 0.500000 0.577350 0.204124 Ni -0.375000 0.793857 0.204124 Ni -0.125000 0.793857 0.204124 Ni 0.125000 0.793857 0.204124 Ni 0.375000 0.793857 0.204124 Ni 0.125000 0.072169 0.4082485 Ni 0.375000 0.072169 0.4082485 Ni 0.625000 0.072169 0.4082485 Ni 0.875000 0.072169 0.4082485 Ni 0.000000 0.288675 0.4082485 Ni 0.250000 0.288675 0.4082485 Ni 0.500000 0.288675 0.4082485 Ni 0.750000 0.288675 0.4082485 Ni -0.125000 0.505181 0.4082485 Ni 0.125000 0.505181 0.4082485 Ni 0.375000 0.505181 0.4082485 Ni 0.625000 0.505181 0.4082485 Ni -0.250000 0.721688 0.4082485 Ni 0.000000 0.721688 0.4082485 Ni 0.250000 0.721688 0.4082485 Ni 0.500000 0.721688 0.4082485 Ni 0.000000 0.000000 0.612373 Ni 0.250000 0.000000 0.612373 Ni 0.500000 0.000000 0.612373 Ni 0.750000 0.000000 0.612373 Ni -0.125000 0.216506 0.612373 Ni 0.125000 0.216506 0.612373 Ni 0.375000 0.216506 0.612373 Ni 0.625000 0.216506 0.612373 Ni -0.250000 0.433013 0.612373 Ni 0.000000 0.433013 0.612373 Ni 0.250000 0.433013 0.612373 Ni 0.500000 0.433013 0.612373 Ni -0.375000 0.649519 0.612373 Ni -0.125000 0.649519 0.612373 Ni 0.125000 0.649519 0.612373 Ni 0.375000 0.649519 0.612373 Ni 0.000000 0.000000 -0.612373 Ni 0.250000 0.000000 -0.612373 Ni 0.500000 0.000000 -0.612373 Ni 0.750000 0.000000 -0.612373 Ni -0.125000 0.216506 -0.612373 Ni 0.125000 0.216506 -0.612373 Ni 0.375000 0.216506 -0.612373 Ni 0.625000 0.216506 -0.612373 Ni -0.250000 0.433013 -0.612373 Ni 0.000000 0.433013 -0.612373 Ni 0.250000 0.433013 -0.612373 Ni 0.500000 0.433013 -0.612373 Ni -0.375000 0.649519 -0.612373 Ni -0.125000 0.649519 -0.612373 Ni 0.125000 0.649519 -0.612373 Ni 0.375000 0.649519 -0.612373 Ni 0.000000 0.144338 -0.4082485 Ni 0.250000 0.144338 -0.4082485 Ni 0.500000 0.144338 -0.4082485 Ni 0.750000 0.144338 -0.4082485 Ni -0.125000 0.360844 -0.4082485 Ni 0.125000 0.360844 -0.4082485 Ni 0.375000 0.360844 -0.4082485 Ni 0.625000 0.360844 -0.4082485 Ni -0.250000 0.577350 -0.4082485 Ni 0.000000 0.577350 -0.4082485 Ni 0.250000 0.577350 -0.4082485 Ni 0.500000 0.577350 -0.4082485 Ni -0.375000 0.793857 -0.4082485 Ni -0.125000 0.793857 -0.4082485 Ni 0.125000 0.793857 -0.4082485 Ni 0.375000 0.793857 -0.4082485 Ni 0.125000 0.072169 -0.204124 Ni 0.375000 0.072169 -0.204124 Ni 0.625000 0.072169 -0.204124 Ni 0.875000 0.072169 -0.204124 Ni 0.000000 0.288675 -0.204124 Ni 0.250000 0.288675 -0.204124 Ni 0.500000 0.288675 -0.204124 Ni 0.750000 0.288675 -0.204124 Ni -0.125000 0.505181 -0.204124 Ni 0.125000 0.505181 -0.204124 Ni 0.375000 0.505181 -0.204124 Ni 0.625000 0.505181 -0.204124 Ni -0.250000 0.721688 -0.204124 Ni 0.000000 0.721688 -0.204124 Ni 0.250000 0.721688 -0.204124 Ni 0.500000 0.721688 -0.204124 K_POINTS automatic 3 3 1 0 0 0 0 0
Program PWSCF v.6.6 starts on 17Nov2020 at 17:36:13 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Fft bands division: nmany = 1 Waiting for input... Reading input from standard input Warning: card 0 0 ignored 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 Found symmetry operation: I + ( 0.2500 0.0000 0.0000) This is a supercell, fractional translations are disabled G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 11533 7267 1915 2231511 1116537 150761 bravais-lattice index = 4 lattice parameter (alat) = 18.7383 a.u. unit-cell volume = 12724.9707 (a.u.)^3 number of atoms/cell = 112 number of atomic types = 1 number of electrons = 2016.00 number of Kohn-Sham states= 1210 kinetic-energy cutoff = 75.0000 Ry charge density cutoff = 476.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.5000 number of iterations used = 8 local-TF mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 18.738342 celldm(2)= 0.000000 celldm(3)= 2.233226 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 2.233226 ) 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 0.447783 ) PseudoPot. # 1 for Ni read from file: /cygdrive/c/Users/suemasa/Documents/q-e-qe-6.6/pseudo/Ni.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8b3fc9aac6dafe35f580d41bb18c3945 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.6.3 Using radial grid of 1195 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 atomic species valence mass pseudopotential Ni 18.00 1.00000 Ni( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ni tau( 2) = ( 0.2500000 0.0000000 0.0000000 ) 3 Ni tau( 3) = ( 0.5000000 0.0000000 0.0000000 ) 4 Ni tau( 4) = ( 0.7500000 0.0000000 0.0000000 ) 5 Ni tau( 5) = ( -0.1250000 0.2165060 0.0000000 ) 6 Ni tau( 6) = ( 0.1250000 0.2165060 0.0000000 ) 7 Ni tau( 7) = ( 0.3750000 0.2165060 0.0000000 ) 8 Ni tau( 8) = ( 0.6250000 0.2165060 0.0000000 ) 9 Ni tau( 9) = ( -0.2500000 0.4330130 0.0000000 ) 10 Ni tau( 10) = ( 0.0000000 0.4330130 0.0000000 ) 11 Ni tau( 11) = ( 0.2500000 0.4330130 0.0000000 ) 12 Ni tau( 12) = ( 0.5000000 0.4330130 0.0000000 ) 13 Ni tau( 13) = ( -0.3750000 0.6495190 0.0000000 ) 14 Ni tau( 14) = ( -0.1250000 0.6495190 0.0000000 ) 15 Ni tau( 15) = ( 0.1250000 0.6495190 0.0000000 ) 16 Ni tau( 16) = ( 0.3750000 0.6495190 0.0000000 ) 17 Ni tau( 17) = ( 0.0000000 0.1443380 0.2041240 ) 18 Ni tau( 18) = ( 0.2500000 0.1443380 0.2041240 ) 19 Ni tau( 19) = ( 0.5000000 0.1443380 0.2041240 ) 20 Ni tau( 20) = ( 0.7500000 0.1443380 0.2041240 ) 21 Ni tau( 21) = ( -0.1250000 0.3608440 0.2041240 ) 22 Ni tau( 22) = ( 0.1250000 0.3608440 0.2041240 ) 23 Ni tau( 23) = ( 0.3750000 0.3608440 0.2041240 ) 24 Ni tau( 24) = ( 0.6250000 0.3608440 0.2041240 ) 25 Ni tau( 25) = ( -0.2500000 0.5773500 0.2041240 ) 26 Ni tau( 26) = ( 0.0000000 0.5773500 0.2041240 ) 27 Ni tau( 27) = ( 0.2500000 0.5773500 0.2041240 ) 28 Ni tau( 28) = ( 0.5000000 0.5773500 0.2041240 ) 29 Ni tau( 29) = ( -0.3750000 0.7938570 0.2041240 ) 30 Ni tau( 30) = ( -0.1250000 0.7938570 0.2041240 ) 31 Ni tau( 31) = ( 0.1250000 0.7938570 0.2041240 ) 32 Ni tau( 32) = ( 0.3750000 0.7938570 0.2041240 ) 33 Ni tau( 33) = ( 0.1250000 0.0721690 0.4082485 ) 34 Ni tau( 34) = ( 0.3750000 0.0721690 0.4082485 ) 35 Ni tau( 35) = ( 0.6250000 0.0721690 0.4082485 ) 36 Ni tau( 36) = ( 0.8750000 0.0721690 0.4082485 ) 37 Ni tau( 37) = ( 0.0000000 0.2886750 0.4082485 ) 38 Ni tau( 38) = ( 0.2500000 0.2886750 0.4082485 ) 39 Ni tau( 39) = ( 0.5000000 0.2886750 0.4082485 ) 40 Ni tau( 40) = ( 0.7500000 0.2886750 0.4082485 ) 41 Ni tau( 41) = ( -0.1250000 0.5051810 0.4082485 ) 42 Ni tau( 42) = ( 0.1250000 0.5051810 0.4082485 ) 43 Ni tau( 43) = ( 0.3750000 0.5051810 0.4082485 ) 44 Ni tau( 44) = ( 0.6250000 0.5051810 0.4082485 ) 45 Ni tau( 45) = ( -0.2500000 0.7216880 0.4082485 ) 46 Ni tau( 46) = ( 0.0000000 0.7216880 0.4082485 ) 47 Ni tau( 47) = ( 0.2500000 0.7216880 0.4082485 ) 48 Ni tau( 48) = ( 0.5000000 0.7216880 0.4082485 ) 49 Ni tau( 49) = ( 0.0000000 0.0000000 0.6123730 ) 50 Ni tau( 50) = ( 0.2500000 0.0000000 0.6123730 ) 51 Ni tau( 51) = ( 0.5000000 0.0000000 0.6123730 ) 52 Ni tau( 52) = ( 0.7500000 0.0000000 0.6123730 ) 53 Ni tau( 53) = ( -0.1250000 0.2165060 0.6123730 ) 54 Ni tau( 54) = ( 0.1250000 0.2165060 0.6123730 ) 55 Ni tau( 55) = ( 0.3750000 0.2165060 0.6123730 ) 56 Ni tau( 56) = ( 0.6250000 0.2165060 0.6123730 ) 57 Ni tau( 57) = ( -0.2500000 0.4330130 0.6123730 ) 58 Ni tau( 58) = ( 0.0000000 0.4330130 0.6123730 ) 59 Ni tau( 59) = ( 0.2500000 0.4330130 0.6123730 ) 60 Ni tau( 60) = ( 0.5000000 0.4330130 0.6123730 ) 61 Ni tau( 61) = ( -0.3750000 0.6495190 0.6123730 ) 62 Ni tau( 62) = ( -0.1250000 0.6495190 0.6123730 ) 63 Ni tau( 63) = ( 0.1250000 0.6495190 0.6123730 ) 64 Ni tau( 64) = ( 0.3750000 0.6495190 0.6123730 ) 65 Ni tau( 65) = ( 0.0000000 0.0000000 -0.6123730 ) 66 Ni tau( 66) = ( 0.2500000 0.0000000 -0.6123730 ) 67 Ni tau( 67) = ( 0.5000000 0.0000000 -0.6123730 ) 68 Ni tau( 68) = ( 0.7500000 0.0000000 -0.6123730 ) 69 Ni tau( 69) = ( -0.1250000 0.2165060 -0.6123730 ) 70 Ni tau( 70) = ( 0.1250000 0.2165060 -0.6123730 ) 71 Ni tau( 71) = ( 0.3750000 0.2165060 -0.6123730 ) 72 Ni tau( 72) = ( 0.6250000 0.2165060 -0.6123730 ) 73 Ni tau( 73) = ( -0.2500000 0.4330130 -0.6123730 ) 74 Ni tau( 74) = ( 0.0000000 0.4330130 -0.6123730 ) 75 Ni tau( 75) = ( 0.2500000 0.4330130 -0.6123730 ) 76 Ni tau( 76) = ( 0.5000000 0.4330130 -0.6123730 ) 77 Ni tau( 77) = ( -0.3750000 0.6495190 -0.6123730 ) 78 Ni tau( 78) = ( -0.1250000 0.6495190 -0.6123730 ) 79 Ni tau( 79) = ( 0.1250000 0.6495190 -0.6123730 ) 80 Ni tau( 80) = ( 0.3750000 0.6495190 -0.6123730 ) 81 Ni tau( 81) = ( 0.0000000 0.1443380 -0.4082485 ) 82 Ni tau( 82) = ( 0.2500000 0.1443380 -0.4082485 ) 83 Ni tau( 83) = ( 0.5000000 0.1443380 -0.4082485 ) 84 Ni tau( 84) = ( 0.7500000 0.1443380 -0.4082485 ) 85 Ni tau( 85) = ( -0.1250000 0.3608440 -0.4082485 ) 86 Ni tau( 86) = ( 0.1250000 0.3608440 -0.4082485 ) 87 Ni tau( 87) = ( 0.3750000 0.3608440 -0.4082485 ) 88 Ni tau( 88) = ( 0.6250000 0.3608440 -0.4082485 ) 89 Ni tau( 89) = ( -0.2500000 0.5773500 -0.4082485 ) 90 Ni tau( 90) = ( 0.0000000 0.5773500 -0.4082485 ) 91 Ni tau( 91) = ( 0.2500000 0.5773500 -0.4082485 ) 92 Ni tau( 92) = ( 0.5000000 0.5773500 -0.4082485 ) 93 Ni tau( 93) = ( -0.3750000 0.7938570 -0.4082485 ) 94 Ni tau( 94) = ( -0.1250000 0.7938570 -0.4082485 ) 95 Ni tau( 95) = ( 0.1250000 0.7938570 -0.4082485 ) 96 Ni tau( 96) = ( 0.3750000 0.7938570 -0.4082485 ) 97 Ni tau( 97) = ( 0.1250000 0.0721690 -0.2041240 ) 98 Ni tau( 98) = ( 0.3750000 0.0721690 -0.2041240 ) 99 Ni tau( 99) = ( 0.6250000 0.0721690 -0.2041240 ) 100 Ni tau( 100) = ( 0.8750000 0.0721690 -0.2041240 ) 101 Ni tau( 101) = ( 0.0000000 0.2886750 -0.2041240 ) 102 Ni tau( 102) = ( 0.2500000 0.2886750 -0.2041240 ) 103 Ni tau( 103) = ( 0.5000000 0.2886750 -0.2041240 ) 104 Ni tau( 104) = ( 0.7500000 0.2886750 -0.2041240 ) 105 Ni tau( 105) = ( -0.1250000 0.5051810 -0.2041240 ) 106 Ni tau( 106) = ( 0.1250000 0.5051810 -0.2041240 ) 107 Ni tau( 107) = ( 0.3750000 0.5051810 -0.2041240 ) 108 Ni tau( 108) = ( 0.6250000 0.5051810 -0.2041240 ) 109 Ni tau( 109) = ( -0.2500000 0.7216880 -0.2041240 ) 110 Ni tau( 110) = ( 0.0000000 0.7216880 -0.2041240 ) 111 Ni tau( 111) = ( 0.2500000 0.7216880 -0.2041240 ) 112 Ni tau( 112) = ( 0.5000000 0.7216880 -0.2041240 ) number of k points= 5 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222 k( 2) = ( 0.0000000 0.3849002 0.0000000), wk = 0.4444444 k( 3) = ( 0.3333333 0.1924501 0.0000000), wk = 0.4444444 k( 4) = ( 0.3333333 0.5773503 0.0000000), wk = 0.4444444 k( 5) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.4444444 Dense grid: 2231511 G-vectors FFT dimensions: ( 135, 135, 300) Smooth grid: 1116537 G-vectors FFT dimensions: ( 108, 108, 240)
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