Program PWSCF v.5.1.2 (svn rev. 11462) starts on 27Oct2017 at 15: 9:34 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 Serial version Reading input from test.in Warning: card FE 2.32548024 0.00000000 0.55604537 ignored Warning: card FE 5.81370061 2.01392497 0.53725923 ignored Warning: card FE 1.16274012 2.01392497 -0.31911904 ignored Warning: card FE 4.65096048 0.00000000 -0.24308718 ignored Warning: card FE 6.97644073 0.00000000 -1.03436738 ignored Warning: card FE 10.46466109 2.01392497 -1.03687141 ignored Warning: card FE 9.30192097 0.00000000 0.65291464 ignored Warning: card FE 12.79014133 2.01392497 0.67652744 ignored Warning: card FE 8.13918085 2.01392497 -0.25696943 ignored Warning: card FE 11.62740121 0.00000000 -0.10756520 ignored Warning: card FE 13.95288145 0.00000000 -0.83957526 ignored Warning: card FE 17.44110182 2.01392497 -0.65135876 ignored Warning: card FE 16.27836169 0.00000000 0.93067490 ignored Warning: card FE 19.76658206 2.01392497 1.20574281 ignored Warning: card FE 15.11562157 2.01392497 -0.02518803 ignored Warning: card FE 18.60384194 0.00000000 0.25721888 ignored Warning: card FE 20.92932218 0.00000000 -0.42943513 ignored Warning: card FE 24.41754254 2.01392497 -0.21519757 ignored Warning: card FE 23.25480242 0.00000000 1.31552957 ignored Warning: card FE 26.74302278 2.01392497 1.47773071 ignored Warning: card FE 22.09206230 2.01392497 0.52578353 ignored Warning: card FE 25.58028266 0.00000000 0.56248395 ignored Warning: card FE 27.90576290 0.00000000 -0.21199842 ignored Warning: card FE 31.39398327 2.01392497 -0.11347998 ignored Warning: card FE 30.23124315 0.00000000 1.46633603 ignored Warning: card FE 33.71946351 2.01392497 1.54672311 ignored Warning: card FE 29.06850303 2.01392497 0.68696757 ignored Warning: card FE 32.55672339 0.00000000 0.66923442 ignored Warning: card FE 0.00000000 4.02784993 -1.19042235 ignored Warning: card FE 3.48822036 6.04177490 -1.23466786 ignored Warning: card FE 2.32548024 4.02784993 0.46057318 ignored Warning: card FE 5.81370061 6.04177490 0.40975948 ignored Warning: card FE 1.16274012 6.04177490 -0.41253289 ignored Warning: card FE 4.65096048 4.02784993 -0.35267488 ignored Warning: card FE 6.97644073 4.02784993 -1.16219073 ignored Warning: card FE 10.46466109 6.04177490 -1.23435153 ignored Warning: card FE 9.30192097 4.02784993 0.50147181 ignored Warning: card FE 12.79014133 6.04177490 0.41031293 ignored Warning: card FE 8.13918085 6.04177490 -0.41232637 ignored Warning: card FE 11.62740121 4.02784993 -0.28795360 ignored Warning: card FE 13.95288145 4.02784993 -1.04402345 ignored Warning: card FE 17.44110182 6.04177490 -1.22138762 ignored Warning: card FE 16.27836169 4.02784993 0.77488277 ignored Warning: card FE 19.76658206 6.04177490 1.64195973 ignored Warning: card FE 15.11562157 6.04177490 -0.41104235 ignored Warning: card FE 18.60384194 4.02784993 0.35485087 ignored Warning: card FE 20.92932218 4.02784993 -0.22529246 ignored Warning: card FE 24.41754254 6.04177490 -0.00071673 ignored Warning: card FE 23.25480242 4.02784993 1.50479835 ignored Warning: card FE 26.74302278 6.04177490 1.64383228 ignored Warning: card FE 22.09206230 6.04177490 0.82107728 ignored Warning: card FE 25.58028266 4.02784993 0.72216176 ignored Warning: card FE 27.90576290 4.02784993 -0.07770484 ignored Warning: card FE 31.39398327 6.04177490 -0.00034917 ignored Warning: card FE 30.23124315 4.02784993 1.58090339 ignored Warning: card FE 33.71946351 6.04177490 1.64406465 ignored Warning: card FE 29.06850303 6.04177490 0.82176025 ignored Warning: card FE 32.55672339 4.02784993 0.76858092 ignored Warning: card FE 0.00000000 8.05569986 1.19094963 ignored Warning: card FE 3.48822036 10.06962483 1.12738911 ignored Warning: card FE 2.32548024 8.05569986 2.82875661 ignored Warning: card FE 5.81370061 10.06962483 2.75217912 ignored Warning: card FE 1.16274012 10.06962483 1.96402160 ignored Warning: card FE 4.65096048 8.05569986 1.99774420 ignored Warning: card FE 6.97644073 8.05569986 1.16303985 ignored Warning: card FE 10.46466109 10.06962483 1.03786726 ignored Warning: card FE 9.30192097 8.05569986 2.78831351 ignored Warning: card FE 12.79014133 10.06962483 2.61335057 ignored Warning: card FE 8.13918085 10.06962483 1.90217066 ignored Warning: card FE 11.62740121 8.05569986 1.93370933 ignored Warning: card FE 13.95288145 8.05569986 1.04596465 ignored Warning: card FE 17.44110182 10.06962483 0.65156150 ignored Warning: card FE 16.27836169 8.05569986 2.51610776 ignored Warning: card FE 19.76658206 10.06962483 2.08205003 ignored Warning: card FE 15.11562157 10.06962483 1.67063779 ignored Warning: card FE 18.60384194 8.05569986 1.28787312 ignored Warning: card FE 20.92932218 8.05569986 0.22314854 ignored Warning: card FE 24.41754254 10.06962483 0.21415075 ignored Warning: card FE 23.25480242 8.05569986 1.78239677 ignored Warning: card FE 26.74302278 10.06962483 1.81011248 ignored Warning: card FE 22.09206230 10.06962483 1.11740253 ignored Warning: card FE 25.58028266 8.05569986 0.92105798 ignored Warning: card FE 27.90576290 8.05569986 0.07680149 ignored Warning: card FE 31.39398327 10.06962483 0.11283791 ignored Warning: card FE 30.23124315 8.05569986 1.70707819 ignored Warning: card FE 33.71946351 10.06962483 1.74144203 ignored Warning: card FE 29.06850303 10.06962483 0.95664822 ignored Warning: card FE 32.55672339 8.05569986 0.87515032 ignored Warning: card FE 0.00000000 0.00000000 1.36048711 ignored Warning: card FE 3.48822036 2.01392497 1.33977062 ignored Warning: card FE 2.32548024 0.00000000 3.02258964 ignored Warning: card FE 5.81370061 2.01392497 3.00380351 ignored Warning: card FE 1.16274012 2.01392497 2.14742523 ignored Warning: card FE 4.65096048 0.00000000 2.22345709 ignored Warning: card FE 6.97644073 0.00000000 1.43217689 ignored Warning: card FE 10.46466109 2.01392497 1.42967287 ignored Warning: card FE 9.30192097 0.00000000 3.11945891 ignored Warning: card FE 12.79014133 2.01392497 3.14307171 ignored Warning: card FE 8.13918085 2.01392497 2.20957484 ignored Warning: card FE 11.62740121 0.00000000 2.35897907 ignored Warning: card FE 13.95288145 0.00000000 1.62696901 ignored Warning: card FE 17.44110182 2.01392497 1.81518552 ignored Warning: card FE 16.27836169 0.00000000 3.39721917 ignored Warning: card FE 19.76658206 2.01392497 3.67228708 ignored Warning: card FE 15.11562157 2.01392497 2.44135624 ignored Warning: card FE 18.60384194 0.00000000 2.72376316 ignored Warning: card FE 20.92932218 0.00000000 2.03710915 ignored Warning: card FE 24.41754254 2.01392497 2.25134670 ignored Warning: card FE 23.25480242 0.00000000 3.78207384 ignored Warning: card FE 26.74302278 2.01392497 3.94427498 ignored Warning: card FE 22.09206230 2.01392497 2.99232781 ignored Warning: card FE 25.58028266 0.00000000 3.02902822 ignored Warning: card FE 27.90576290 0.00000000 2.25454585 ignored Warning: card FE 31.39398327 2.01392497 2.35306429 ignored Warning: card FE 30.23124315 0.00000000 3.93288030 ignored Warning: card FE 33.71946351 2.01392497 4.01326738 ignored Warning: card FE 29.06850303 2.01392497 3.15351184 ignored Warning: card FE 32.55672339 0.00000000 3.13577870 ignored Warning: card FE 0.00000000 4.02784993 1.27612192 ignored Warning: card FE 3.48822036 6.04177490 1.23187641 ignored Warning: card FE 2.32548024 4.02784993 2.92711746 ignored Warning: card FE 5.81370061 6.04177490 2.87630376 ignored Warning: card FE 1.16274012 6.04177490 2.05401139 ignored Warning: card FE 4.65096048 4.02784993 2.11386939 ignored Warning: card FE 6.97644073 4.02784993 1.30435354 ignored Warning: card FE 10.46466109 6.04177490 1.23219274 ignored Warning: card FE 9.30192097 4.02784993 2.96801608 ignored Warning: card FE 12.79014133 6.04177490 2.87685720 ignored Warning: card FE 8.13918085 6.04177490 2.05421791 ignored Warning: card FE 11.62740121 4.02784993 2.17859068 ignored Warning: card FE 13.95288145 4.02784993 1.42252083 ignored Warning: card FE 17.44110182 6.04177490 1.24515665 ignored Warning: card FE 16.27836169 4.02784993 3.24142704 ignored Warning: card FE 19.76658206 6.04177490 4.10850401 ignored Warning: card FE 15.11562157 6.04177490 2.05550192 ignored Warning: card FE 18.60384194 4.02784993 2.82139514 ignored Warning: card FE 20.92932218 4.02784993 2.24125182 ignored Warning: card FE 24.41754254 6.04177490 2.46582755 ignored Warning: card FE 23.25480242 4.02784993 3.97134262 ignored Warning: card FE 26.74302278 6.04177490 4.11037656 ignored Warning: card FE 22.09206230 6.04177490 3.28762155 ignored Warning: card FE 25.58028266 4.02784993 3.18870603 ignored Warning: card FE 27.90576290 4.02784993 2.38883943 ignored Warning: card FE 31.39398327 6.04177490 2.46619510 ignored Warning: card FE 30.23124315 4.02784993 4.04744766 ignored Warning: card FE 33.71946351 6.04177490 4.11060892 ignored Warning: card FE 29.06850303 6.04177490 3.28830453 ignored Warning: card FE 32.55672339 4.02784993 3.23512519 ignored Warning: card FE 0.00000000 8.05569986 3.65749390 ignored Warning: card FE 3.48822036 10.06962483 3.59393339 ignored Warning: card FE 2.32548024 8.05569986 5.29530088 ignored Warning: card FE 5.81370061 10.06962483 5.21872340 ignored Warning: card FE 1.16274012 10.06962483 4.43056587 ignored Warning: card FE 4.65096048 8.05569986 4.46428847 ignored Warning: card FE 6.97644073 8.05569986 3.62958412 ignored Warning: card FE 10.46466109 10.06962483 3.50441153 ignored Warning: card FE 9.30192097 8.05569986 5.25485778 ignored Warning: card FE 12.79014133 10.06962483 5.07989485 ignored Warning: card FE 8.13918085 10.06962483 4.36871494 ignored Warning: card FE 11.62740121 8.05569986 4.40025360 ignored Warning: card FE 13.95288145 8.05569986 3.51250892 ignored Warning: card FE 17.44110182 10.06962483 3.11810578 ignored Warning: card FE 16.27836169 8.05569986 4.98265203 ignored Warning: card FE 19.76658206 10.06962483 4.54859430 ignored Warning: card FE 15.11562157 10.06962483 4.13718207 ignored Warning: card FE 18.60384194 8.05569986 3.75441739 ignored Warning: card FE 20.92932218 8.05569986 2.68969281 ignored Warning: card FE 24.41754254 10.06962483 2.68069503 ignored Warning: card FE 23.25480242 8.05569986 4.24894104 ignored Warning: card FE 26.74302278 10.06962483 4.27665675 ignored Warning: card FE 22.09206230 10.06962483 3.58394680 ignored Warning: card FE 25.58028266 8.05569986 3.38760225 ignored Warning: card FE 27.90576290 8.05569986 2.54334576 ignored Warning: card FE 31.39398327 10.06962483 2.57938219 ignored Warning: card FE 30.23124315 8.05569986 4.17362246 ignored Warning: card FE 33.71946351 10.06962483 4.20798630 ignored Warning: card FE 29.06850303 10.06962483 3.42319249 ignored Warning: card FE 32.55672339 8.05569986 3.34169459 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 file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 517 233 89 8925 2601 587 Generating pointlists ... new r_m : 0.1523 (alat units) 0.8198 (a.u.) for type 1 bravais-lattice index = 1 lattice parameter (alat) = 5.3822 a.u. unit-cell volume = 155.9091 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 225.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 5.382167 celldm(2)= 0.000000 celldm(3)= 0.000000 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) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Fe read from file: C:\Users\N Parida\.burai\.pseudopot/Fe.pbe-nd-rrkjus.UPF MD5 check sum: 398036227a04b607635f6f5e8dfd8242 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 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 Fe 8.00 55.84500 Fe( 1.00) Starting magnetic structure atomic species magnetization Fe 0.200 No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 Fe tau( 1) = ( 0.0000000 0.0000000 -0.3883464 ) 2 Fe tau( 2) = ( 1.2247449 0.7071068 -0.3956201 ) number of k points= 72 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 Dense grid: 8925 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 2601 G-vectors FFT dimensions: ( 18, 18, 18) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 342, 12) NL pseudopotentials 0.19 Mb ( 342, 36) Each V/rho on FFT grid 0.48 Mb ( 15625, 2) Each G-vector array 0.07 Mb ( 8925) G-vector shells 0.00 Mb ( 140) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 342, 48) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.01 Mb ( 36, 12) Arrays for rho mixing 1.91 Mb ( 15625, 8) Check: negative/imaginary core charge= -0.000014 0.000000 Initial potential from superposition of free atoms starting charge 15.99873, renormalised to 16.00000 Starting wfc are 12 randomized atomic wfcs total cpu time spent up to now is 0.9 secs Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.40 Davidson diagonalization with overlap %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (66): S matrix not positive definite %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...