Dear D.Sakthivel Your ecutwfc = 55 is probably too low for your NC pseudopotentials. Try to reach convergence wrt the basis set. HTH Giuseppe
On Monday, April 20, 2015 03:38:21 PM sakthivel durai wrote: > Dear Quantum espresso Community, > I am trying to calculate the VC- relax in my system > Ni2MnGa but some error... > my input is... > &CONTROL > title = 'Ni2MnGa' , > calculation = 'vc-relax' , > restart_mode = 'from_scratch' , > outdir = '/home/master/Desktop/MDS/' , > pseudo_dir = '/home/master/Desktop/MDS 2/' , > prefix = 'atom' , > tstress = .false. , > tprnfor = .false. , > / > &SYSTEM > ibrav = 2, > A = 5.666 , > nat = 4, > ntyp = 3, > ecutwfc = 55 , > occupations = 'smearing' , > degauss = 0.05 , > smearing = 'fermi-dirac' , > nspin = 2 , > starting_magnetization(1) = 0.5, > starting_magnetization(2) = 0.4, > starting_magnetization(3) = 0.2, > / > &ELECTRONS > electron_maxstep = 150, > conv_thr = 1.0d-5 , > mixing_beta = 0.7 , > / > &IONS > ion_dynamics = 'bfgs' , > / > &CELL > cell_dynamics = 'bfgs' , > / > ATOMIC_SPECIES > Ni 58.69300 Ni.pbe-mt_fhi.UPF > Mn 54.93800 Mn.pbe-mt_fhi.UPF > Ga 69.72300 Ga.pbe-mt_fhi.UPF > ATOMIC_POSITIONS crystal > Ni 0.250000000 0.250000000 0.250000000 1 1 1 > Ni 0.750000000 0.750000000 0.750000000 1 1 1 > Mn 0.500000000 0.500000000 0.500000000 1 1 1 > Ga 0.000000000 0.000000000 0.000000000 1 1 1 > K_POINTS automatic > 8 8 8 0 0 0 > my output is.. > Program PWSCF v.5.1.2 starts on 18Apr2015 at 16:54:47 > > 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 > 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 > file Ni.pbe-mt_fhi.UPF: wavefunction(s) 2p 4f renormalized > file Mn.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized > file Ga.pbe-mt_fhi.UPF: wavefunction(s) 4d 4f renormalized > > G-vector sticks info > -------------------- > sticks: dense smooth PW G-vecs: dense smooth PW > Sum 859 859 253 16865 16865 2741 > > Generating pointlists ... > new r_m : 0.1786 (alat units) 1.9125 (a.u.) for type 1 > new r_m : 0.1786 (alat units) 1.9125 (a.u.) for type 2 > new r_m : 0.1786 (alat units) 1.9125 (a.u.) for type 3 > > Title: > > Ni2MnGa > > > bravais-lattice index = 2 > lattice parameter (alat) = 10.7072 a.u. > unit-cell volume = 306.8784 (a.u.)^3 > number of atoms/cell = 4 > number of atomic types = 3 > number of electrons = 30.00 > number of Kohn-Sham states= 19 > kinetic-energy cutoff = 55.0000 Ry > charge density cutoff = 220.0000 Ry > convergence threshold = 1.0E-05 > mixing beta = 0.7000 > number of iterations used = 8 plain mixing > Exchange-correlation = PBE ( 1 4 3 4 0 0) > nstep = 50 > > > celldm(1)= 10.707188 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) = ( -0.500000 0.000000 0.500000 ) > a(2) = ( 0.000000 0.500000 0.500000 ) > a(3) = ( -0.500000 0.500000 0.000000 ) > > reciprocal axes: (cart. coord. in units 2 pi/alat) > b(1) = ( -1.000000 -1.000000 1.000000 ) > b(2) = ( 1.000000 1.000000 1.000000 ) > b(3) = ( -1.000000 1.000000 -1.000000 ) > > > PseudoPot. # 1 for Ni read from file: > /home/master/Desktop/MDS 2/Ni.pbe-mt_fhi.UPF > MD5 check sum: 505c6ebcf2b2c4c5f81a8155ac715fd7 > Pseudo is Norm-conserving, Zval = 10.0 > Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 > Using radial grid of 525 points, 3 beta functions with: > l(1) = 1 > l(2) = 2 > l(3) = 3 > > PseudoPot. # 2 for Mn read from file: > /home/master/Desktop/MDS 2/Mn.pbe-mt_fhi.UPF > MD5 check sum: 0965e5f0f08dcef74c5f99a38cc3c41a > Pseudo is Norm-conserving, Zval = 7.0 > Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 > Using radial grid of 519 points, 3 beta functions with: > l(1) = 0 > l(2) = 2 > l(3) = 3 > > PseudoPot. # 3 for Ga read from file: > /home/master/Desktop/MDS 2/Ga.pbe-mt_fhi.UPF > MD5 check sum: d2addd91d8bcf9a88adfbbdfd2637de8 > Pseudo is Norm-conserving, Zval = 3.0 > Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 > Using radial grid of 529 points, 3 beta functions with: > l(1) = 1 > l(2) = 2 > l(3) = 3 > > atomic species valence mass pseudopotential > Ni 10.00 58.69300 Ni( 1.00) > Mn 7.00 54.93800 Mn( 1.00) > Ga 3.00 69.72300 Ga( 1.00) > > Starting magnetic structure > atomic species magnetization > Ni 0.500 > Mn 0.400 > Ga 0.200 > > 48 Sym. Ops., with inversion, found > > > > Cartesian axes > > site n. atom positions (alat units) > 1 Ni tau( 1) = ( -0.2500000 0.2500000 0.2500000 > ) > 2 Ni tau( 2) = ( -0.7500000 0.7500000 0.7500000 > ) > 3 Mn tau( 3) = ( -0.5000000 0.5000000 0.5000000 > ) > 4 Ga tau( 4) = ( 0.0000000 0.0000000 0.0000000 > ) > > number of k points= 58 Fermi-Dirac smearing, width (Ry)= 0.0500 > cart. coord. in units 2pi/alat > k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 > k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0156250 > k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 > k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0156250 > k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0078125 > k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 > k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0468750 > k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0468750 > k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0468750 > k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0468750 > k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0468750 > k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0234375 > k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0117188 > k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0468750 > k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0468750 > k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0468750 > k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0234375 > k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0117188 > k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0468750 > k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0234375 > k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0058594 > k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0468750 > k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0937500 > k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0468750 > k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0468750 > k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500 > k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0468750 > k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0234375 > k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0117188 > k( 30) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 > k( 31) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0156250 > k( 32) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 > k( 33) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0156250 > k( 34) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0078125 > k( 35) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 > k( 36) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0468750 > k( 37) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0468750 > k( 38) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0468750 > k( 39) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0468750 > k( 40) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0468750 > k( 41) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0234375 > k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0117188 > k( 43) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0468750 > k( 44) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0468750 > k( 45) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0468750 > k( 46) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0234375 > k( 47) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0117188 > k( 48) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0468750 > k( 49) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0234375 > k( 50) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0058594 > k( 51) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0468750 > k( 52) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0937500 > k( 53) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0468750 > k( 54) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0468750 > k( 55) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500 > k( 56) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0468750 > k( 57) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0234375 > k( 58) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0117188 > > Dense grid: 16865 G-vectors FFT dimensions: ( 36, 36, 36) > > Largest allocated arrays est. size (Mb) dimensions > Kohn-Sham Wavefunctions 0.62 Mb ( 2148, 19) > NL pseudopotentials 1.90 Mb ( 2148, 58) > Each V/rho on FFT grid 1.42 Mb ( 46656, 2) > Each G-vector array 0.13 Mb ( 16865) > G-vector shells 0.13 Mb ( 16865) > Largest temporary arrays est. size (Mb) dimensions > Auxiliary wavefunctions 2.49 Mb ( 2148, 76) > Each subspace H/S matrix 0.09 Mb ( 76, 76) > Each <psi_i|beta_j> matrix 0.02 Mb ( 58, 19) > Arrays for rho mixing 5.70 Mb ( 46656, 8) > > Initial potential from superposition of free atoms > Check: negative starting charge=(component1): -0.003826 > Check: negative starting charge=(component2): -0.001062 > > starting charge 75.94093, renormalised to 30.00000 > > negative rho (up, down): 1.511E-03 4.196E-04 > Starting wfc are 64 randomized atomic wfcs > > total cpu time spent up to now is 11.8 secs > > per-process dynamical memory: 53.7 Mb > > Self-consistent Calculation > > iteration # 1 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.00E-02, avg # of iterations = 4.0 > > negative rho (up, down): 3.913E-04 1.258E-04 > > Magnetic moment per site: > atom: 1 charge: 9.3774 magn: 2.1154 constr: 0.0000 > atom: 2 charge: 9.3774 magn: 2.1154 constr: 0.0000 > atom: 3 charge: 8.5893 magn: 0.4650 constr: 0.0000 > atom: 4 charge: 0.2070 magn: 0.0548 constr: 0.0000 > > total cpu time spent up to now is 23.7 secs > > total energy = -146.39674111 Ry > Harris-Foulkes estimate = -193.29141730 Ry > estimated scf accuracy < 65.07322518 Ry > > total magnetization = 1.98 Bohr mag/cell > absolute magnetization = 1.99 Bohr mag/cell > > iteration # 2 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.00E-02, avg # of iterations = 5.0 > > negative rho (up, down): 2.228E-04 7.093E-05 > > Magnetic moment per site: > atom: 1 charge: 9.4862 magn: 1.4258 constr: 0.0000 > atom: 2 charge: 9.4862 magn: 1.4258 constr: 0.0000 > atom: 3 charge: 5.2929 magn: 0.2868 constr: 0.0000 > atom: 4 charge: 1.4763 magn: 0.0896 constr: 0.0000 > > total cpu time spent up to now is 39.5 secs > > total energy = -169.19263575 Ry > Harris-Foulkes estimate = -191.39681729 Ry > estimated scf accuracy < 40.31360628 Ry > > total magnetization = 1.34 Bohr mag/cell > absolute magnetization = 1.34 Bohr mag/cell > > iteration # 3 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.00E-02, avg # of iterations = 5.8 > > negative rho (up, down): 1.521E-04 4.705E-05 > > Magnetic moment per site: > atom: 1 charge: 8.6567 magn: 1.3226 constr: 0.0000 > atom: 2 charge: 8.6567 magn: 1.3226 constr: 0.0000 > atom: 3 charge: 5.7353 magn: 0.3026 constr: 0.0000 > atom: 4 charge: 1.6120 magn: 0.0551 constr: 0.0000 > > total cpu time spent up to now is 54.5 secs > > total energy = -169.13542957 Ry > Harris-Foulkes estimate = -172.39734436 Ry > estimated scf accuracy < 7.60892840 Ry > > total magnetization = 2.66 Bohr mag/cell > absolute magnetization = 2.73 Bohr mag/cell > > iteration # 4 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.00E-02, avg # of iterations = 3.4 > > negative rho (up, down): 6.404E-05 1.552E-05 > > Magnetic moment per site: > atom: 1 charge: 8.7404 magn: 0.8961 constr: 0.0000 > atom: 2 charge: 8.7404 magn: 0.8961 constr: 0.0000 > atom: 3 charge: 4.9898 magn: 0.2867 constr: 0.0000 > atom: 4 charge: 1.4931 magn: -0.0003 constr: 0.0000 > > total cpu time spent up to now is 64.8 secs > > total energy = -170.07466885 Ry > Harris-Foulkes estimate = -173.33874025 Ry > estimated scf accuracy < 12.02449284 Ry > > total magnetization = 0.47 Bohr mag/cell > absolute magnetization = 0.51 Bohr mag/cell > > iteration # 5 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.00E-02, avg # of iterations = 4.1 > > Magnetic moment per site: > atom: 1 charge: 8.6664 magn: 0.6162 constr: 0.0000 > atom: 2 charge: 8.6664 magn: 0.6162 constr: 0.0000 > atom: 3 charge: 5.7381 magn: 0.3145 constr: 0.0000 > atom: 4 charge: 1.4118 magn: -0.0034 constr: 0.0000 > > total cpu time spent up to now is 74.8 secs > > total energy = -170.71513123 Ry > Harris-Foulkes estimate = -171.80758690 Ry > estimated scf accuracy < 2.61711643 Ry > > total magnetization = 1.75 Bohr mag/cell > absolute magnetization = 1.84 Bohr mag/cell > > iteration # 6 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 8.72E-03, avg # of iterations = 3.2 > > Magnetic moment per site: > atom: 1 charge: 8.7329 magn: 0.4658 constr: 0.0000 > atom: 2 charge: 8.7329 magn: 0.4658 constr: 0.0000 > atom: 3 charge: 5.3226 magn: 0.3599 constr: 0.0000 > atom: 4 charge: 1.3826 magn: -0.0204 constr: 0.0000 > > total cpu time spent up to now is 82.4 secs > > total energy = -171.09256545 Ry > Harris-Foulkes estimate = -172.23538812 Ry > estimated scf accuracy < 5.68852841 Ry > > total magnetization = 0.48 Bohr mag/cell > absolute magnetization = 0.59 Bohr mag/cell > > iteration # 7 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 8.72E-03, avg # of iterations = 2.2 > > Magnetic moment per site: > atom: 1 charge: 8.7178 magn: 0.4370 constr: 0.0000 > atom: 2 charge: 8.7178 magn: 0.4370 constr: 0.0000 > atom: 3 charge: 5.3188 magn: 0.4237 constr: 0.0000 > atom: 4 charge: 1.3869 magn: -0.0210 constr: 0.0000 > > total cpu time spent up to now is 89.4 secs > > total energy = -171.55893902 Ry > Harris-Foulkes estimate = -171.56213045 Ry > estimated scf accuracy < 0.04254753 Ry > > total magnetization = 1.36 Bohr mag/cell > absolute magnetization = 1.49 Bohr mag/cell > > iteration # 8 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.42E-04, avg # of iterations = 5.0 > > negative rho (up, down): 6.299E-07 2.668E-07 > > Magnetic moment per site: > atom: 1 charge: 8.7223 magn: 0.4950 constr: 0.0000 > atom: 2 charge: 8.7223 magn: 0.4950 constr: 0.0000 > atom: 3 charge: 5.2649 magn: 0.2200 constr: 0.0000 > atom: 4 charge: 1.3759 magn: -0.0267 constr: 0.0000 > > total cpu time spent up to now is 102.1 secs > > total energy = -171.62435699 Ry > Harris-Foulkes estimate = -171.61141823 Ry > estimated scf accuracy < 0.09736799 Ry > > total magnetization = 1.46 Bohr mag/cell > absolute magnetization = 1.59 Bohr mag/cell > > iteration # 9 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.42E-04, avg # of iterations = 2.4 > > negative rho (up, down): 1.065E-06 5.575E-07 > > Magnetic moment per site: > atom: 1 charge: 8.7131 magn: 0.4941 constr: 0.0000 > atom: 2 charge: 8.7131 magn: 0.4941 constr: 0.0000 > atom: 3 charge: 5.2708 magn: 0.1809 constr: 0.0000 > atom: 4 charge: 1.3809 magn: -0.0266 constr: 0.0000 > > total cpu time spent up to now is 109.6 secs > > total energy = -171.63464560 Ry > Harris-Foulkes estimate = -171.64872239 Ry > estimated scf accuracy < 0.83639657 Ry > > total magnetization = 1.29 Bohr mag/cell > absolute magnetization = 1.42 Bohr mag/cell > > iteration # 10 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.42E-04, avg # of iterations = 1.0 > > negative rho (up, down): 5.437E-07 2.127E-07 > > Magnetic moment per site: > atom: 1 charge: 8.7080 magn: 0.5153 constr: 0.0000 > atom: 2 charge: 8.7080 magn: 0.5153 constr: 0.0000 > atom: 3 charge: 5.2830 magn: 0.2481 constr: 0.0000 > atom: 4 charge: 1.3848 magn: -0.0258 constr: 0.0000 > > total cpu time spent up to now is 116.1 secs > > total energy = -171.62099384 Ry > Harris-Foulkes estimate = -171.63579662 Ry > estimated scf accuracy < 0.63221820 Ry > > total magnetization = 1.19 Bohr mag/cell > absolute magnetization = 1.32 Bohr mag/cell > > iteration # 11 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.42E-04, avg # of iterations = 1.0 > > Magnetic moment per site: > atom: 1 charge: 8.7080 magn: 0.2130 constr: 0.0000 > atom: 2 charge: 8.7080 magn: 0.2130 constr: 0.0000 > atom: 3 charge: 5.3348 magn: 0.1586 constr: 0.0000 > atom: 4 charge: 1.3912 magn: -0.0181 constr: 0.0000 > > total cpu time spent up to now is 122.7 secs > > total energy = -171.58004507 Ry > Harris-Foulkes estimate = -171.62290011 Ry > estimated scf accuracy < 0.40282727 Ry > > total magnetization = 1.31 Bohr mag/cell > absolute magnetization = 1.44 Bohr mag/cell > > iteration # 12 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.42E-04, avg # of iterations = 2.6 > > Magnetic moment per site: > atom: 1 charge: 8.6978 magn: 0.0146 constr: 0.0000 > atom: 2 charge: 8.6978 magn: 0.0146 constr: 0.0000 > atom: 3 charge: 5.3498 magn: 0.0576 constr: 0.0000 > atom: 4 charge: 1.3947 magn: -0.0078 constr: 0.0000 > > total cpu time spent up to now is 130.0 secs > > total energy = -171.59566591 Ry > Harris-Foulkes estimate = -171.60219028 Ry > estimated scf accuracy < 0.01321295 Ry > > total magnetization = 0.58 Bohr mag/cell > absolute magnetization = 0.68 Bohr mag/cell > > iteration # 13 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 4.40E-05, avg # of iterations = 2.8 > > Magnetic moment per site: > atom: 1 charge: 8.6989 magn: 0.0643 constr: 0.0000 > atom: 2 charge: 8.6989 magn: 0.0643 constr: 0.0000 > atom: 3 charge: 5.3372 magn: 0.0522 constr: 0.0000 > atom: 4 charge: 1.3949 magn: -0.0070 constr: 0.0000 > > total cpu time spent up to now is 137.5 secs > > total energy = -171.60074474 Ry > Harris-Foulkes estimate = -171.60282433 Ry > estimated scf accuracy < 0.01464727 Ry > > total magnetization = 0.07 Bohr mag/cell > absolute magnetization = 0.19 Bohr mag/cell > > iteration # 14 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 4.40E-05, avg # of iterations = 1.0 > > Magnetic moment per site: > atom: 1 charge: 8.7006 magn: -0.0005 constr: 0.0000 > atom: 2 charge: 8.7006 magn: -0.0005 constr: 0.0000 > atom: 3 charge: 5.3362 magn: 0.0912 constr: 0.0000 > atom: 4 charge: 1.3946 magn: 0.0005 constr: 0.0000 > > total cpu time spent up to now is 143.9 secs > > total energy = -171.60166960 Ry > Harris-Foulkes estimate = -171.60182092 Ry > estimated scf accuracy < 0.00003105 Ry > > total magnetization = 0.13 Bohr mag/cell > absolute magnetization = 0.24 Bohr mag/cell > > iteration # 15 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > c_bands: 1 eigenvalues not converged > ethr = 1.03E-07, avg # of iterations = 5.0 > > Magnetic moment per site: > atom: 1 charge: 8.6993 magn: 0.0046 constr: 0.0000 > atom: 2 charge: 8.6993 magn: 0.0046 constr: 0.0000 > atom: 3 charge: 5.3390 magn: 0.0852 constr: 0.0000 > atom: 4 charge: 1.3949 magn: -0.0008 constr: 0.0000 > > total cpu time spent up to now is 158.0 secs > > total energy = -171.60271035 Ry > Harris-Foulkes estimate = -171.60278470 Ry > estimated scf accuracy < 0.00045249 Ry > > total magnetization = 0.10 Bohr mag/cell > absolute magnetization = 0.18 Bohr mag/cell > > iteration # 16 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.03E-07, avg # of iterations = 3.4 > > Magnetic moment per site: > atom: 1 charge: 8.6993 magn: 0.0157 constr: 0.0000 > atom: 2 charge: 8.6993 magn: 0.0157 constr: 0.0000 > atom: 3 charge: 5.3380 magn: 0.0818 constr: 0.0000 > atom: 4 charge: 1.3947 magn: -0.0016 constr: 0.0000 > > total cpu time spent up to now is 167.1 secs > > total energy = -171.60271563 Ry > Harris-Foulkes estimate = -171.60277264 Ry > estimated scf accuracy < 0.00014324 Ry > > total magnetization = 0.09 Bohr mag/cell > absolute magnetization = 0.18 Bohr mag/cell > > iteration # 17 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.03E-07, avg # of iterations = 2.6 > > Magnetic moment per site: > atom: 1 charge: 8.6990 magn: 0.0142 constr: 0.0000 > atom: 2 charge: 8.6990 magn: 0.0142 constr: 0.0000 > atom: 3 charge: 5.3366 magn: 0.0934 constr: 0.0000 > atom: 4 charge: 1.3953 magn: 0.0000 constr: 0.0000 > > total cpu time spent up to now is 174.5 secs > > total energy = -171.60274153 Ry > Harris-Foulkes estimate = -171.60273448 Ry > estimated scf accuracy < 0.00002204 Ry > > total magnetization = 0.11 Bohr mag/cell > absolute magnetization = 0.19 Bohr mag/cell > > iteration # 18 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 7.35E-08, avg # of iterations = 3.4 > > Magnetic moment per site: > atom: 1 charge: 8.6984 magn: 0.0060 constr: 0.0000 > atom: 2 charge: 8.6984 magn: 0.0060 constr: 0.0000 > atom: 3 charge: 5.3370 magn: 0.0660 constr: 0.0000 > atom: 4 charge: 1.3951 magn: 0.0001 constr: 0.0000 > > total cpu time spent up to now is 183.3 secs > > total energy = -171.60253885 Ry > Harris-Foulkes estimate = -171.60278800 Ry > estimated scf accuracy < 0.00005504 Ry > > total magnetization = 0.12 Bohr mag/cell > absolute magnetization = 0.21 Bohr mag/cell > > iteration # 19 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 7.35E-08, avg # of iterations = 4.2 > > Magnetic moment per site: > atom: 1 charge: 8.6984 magn: -0.0034 constr: 0.0000 > atom: 2 charge: 8.6984 magn: -0.0034 constr: 0.0000 > atom: 3 charge: 5.3384 magn: 0.0094 constr: 0.0000 > atom: 4 charge: 1.3943 magn: -0.0003 constr: 0.0000 > > total cpu time spent up to now is 194.5 secs > > total energy = -171.60166552 Ry > Harris-Foulkes estimate = -171.60269630 Ry > estimated scf accuracy < 0.00001207 Ry > > total magnetization = 0.07 Bohr mag/cell > absolute magnetization = 0.15 Bohr mag/cell > > iteration # 20 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 4.02E-08, avg # of iterations = 5.3 > > Magnetic moment per site: > atom: 1 charge: 8.6990 magn: -0.0020 constr: 0.0000 > atom: 2 charge: 8.6990 magn: -0.0020 constr: 0.0000 > atom: 3 charge: 5.3367 magn: 0.0101 constr: 0.0000 > atom: 4 charge: 1.3950 magn: -0.0000 constr: 0.0000 > > total cpu time spent up to now is 208.9 secs > > End of self-consistent calculation > > ------ SPIN UP ------------ > > > k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): > > 2.5755 9.8135 9.8135 9.8135 10.0780 10.0780 11.4746 11.4746 > 11.4746 12.5730 12.5730 12.8276 12.8276 12.8276 14.1243 14.1243 > 18.7623 18.7623 18.7623 > > k =-0.1250 0.1250-0.1250 ( 2106 PWs) bands (ev): > > 2.8046 9.6957 9.7614 9.7614 10.1926 10.1926 11.4083 11.4083 > 11.4638 12.3358 12.3358 12.3786 13.0322 13.0322 14.0526 14.0526 > 17.3372 18.6734 18.6734 > > k =-0.2500 0.2500-0.2500 ( 2106 PWs) bands (ev): > > 3.4736 9.1224 9.7680 9.7680 10.4608 10.4608 11.2025 11.2664 > 11.2664 11.8175 11.9987 11.9987 13.2380 13.2380 13.9851 13.9851 > 15.8137 18.3602 18.5333 > > k =-0.3750 0.3750-0.3750 ( 2102 PWs) bands (ev): > > 4.5012 7.9145 9.8430 9.8430 10.7268 10.7268 10.8548 11.1293 > 11.1293 11.6942 11.6942 11.6949 13.3124 13.3124 14.0242 14.0243 > 14.6482 18.0575 18.4714 > > k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev): > > 5.3465 6.9250 9.8826 9.8826 10.7983 10.8620 10.8620 11.0333 > 11.0333 11.5460 11.5460 11.6189 13.3114 13.3114 14.0658 14.0658 > 14.2053 17.9769 18.5231 > > k = 0.0000 0.2500 0.0000 ( 2105 PWs) bands (ev): > > 2.8804 9.4258 9.9174 9.9174 10.1511 10.2142 11.2573 11.4910 > 11.4910 12.2049 12.5588 12.5774 12.5774 13.1359 14.0231 14.0326 > 17.4572 17.9327 17.9327 > > k =-0.1250 0.3750-0.1250 ( 2106 PWs) bands (ev): > > 3.4011 9.1060 9.8933 9.9782 10.3420 10.4170 10.9478 11.4529 > 11.4557 11.9235 12.1021 12.1278 12.8306 13.3508 13.9277 13.9443 > 16.2556 17.2381 17.2710 > > k =-0.2500 0.5000-0.2500 ( 2116 PWs) bands (ev): > > 4.3103 8.3803 9.6744 10.0105 10.5862 10.5903 10.7834 11.2155 > 11.3474 11.6084 11.6983 11.9334 13.0648 13.4175 13.9236 13.9256 > 14.9069 16.8129 16.8486 > > k = 0.6250-0.3750 0.6250 ( 2109 PWs) bands (ev): > > 5.3403 7.2572 9.6280 10.0043 10.5812 10.7660 10.9198 11.1610 > 11.2019 11.5147 11.5294 11.7503 13.2643 13.3064 13.9749 14.0153 > 14.2119 16.4895 16.8250 > > k = 0.5000-0.2500 0.5000 ( 2110 PWs) bands (ev): > > 5.0318 7.6107 9.6900 9.8767 10.5295 10.8628 10.9012 10.9998 > 11.3065 11.5157 11.6034 11.7710 13.1314 13.4253 13.9753 14.0040 > 14.3717 16.3452 17.3593 > > k = 0.3750-0.1250 0.3750 ( 2109 PWs) bands (ev): > > 3.9708 8.7659 9.7217 9.8798 10.4211 10.6696 10.8861 11.0632 > 11.4324 11.7174 11.8669 11.9233 12.9175 13.5690 13.8925 13.9591 > 15.3447 16.5371 18.1808 > > k = 0.2500 0.0000 0.2500 ( 2111 PWs) bands (ev): > > 3.1799 9.3778 9.6643 10.0028 10.2308 10.3890 11.2395 11.2592 > 11.4843 11.9970 12.1087 12.3046 12.7475 13.4111 13.9514 13.9969 > 16.7237 17.1229 18.7640 > > k = 0.0000 0.5000 0.0000 ( 2085 PWs) bands (ev): > > 3.7624 8.7837 10.2627 10.2627 10.3699 10.3832 10.5799 11.5595 > 11.5595 12.0526 12.0808 12.0808 12.5866 13.2444 13.7769 13.8432 > 16.0671 16.2309 16.2309 > > k =-0.1250 0.6250-0.1250 ( 2108 PWs) bands (ev): > > 4.5130 8.4033 9.8753 10.3301 10.3358 10.5537 10.6613 11.5120 > 11.5325 11.6050 11.7200 12.1044 12.7723 13.3481 13.6902 13.7047 > 15.0404 15.4373 15.5571 > > k = 0.7500-0.2500 0.7500 ( 2123 PWs) bands (ev): > > 5.4704 7.8553 9.2249 10.2417 10.3249 10.6972 10.9745 11.2289 > 11.3765 11.4533 11.5371 11.9493 13.0967 13.2513 13.6785 13.8736 > 14.2458 15.0395 15.3170 > > k = 0.6250-0.1250 0.6250 ( 2120 PWs) bands (ev): > > 5.7055 7.7674 8.9552 10.1245 10.2294 10.7634 11.1025 11.2181 > 11.2493 11.4428 11.6248 11.7644 13.0447 13.3594 13.7565 13.9928 > 14.2265 14.8557 15.7901 > > k = 0.5000 0.0000 0.5000 ( 2119 PWs) bands (ev): > > 4.8180 8.4398 9.2899 9.8610 10.3036 10.8672 10.9389 11.0019 > 11.3056 11.6508 11.7263 11.7872 12.8744 13.6003 13.8714 13.8971 > 14.8657 15.0803 16.8764 > > k = 0.0000 0.7500 0.0000 ( 2104 PWs) bands (ev): > > 5.0762 8.0578 9.9673 10.1407 10.6030 10.6555 10.6555 11.4528 > 11.4528 11.8852 11.8852 12.0997 12.5830 13.2256 13.3882 13.4885 > 14.7558 14.7558 14.7905 > > k = 0.8750-0.1250 0.8750 ( 2119 PWs) bands (ev): > > 5.8185 7.7527 9.4680 9.9236 10.6786 10.7961 10.9417 11.2248 > 11.3092 11.7126 11.7497 12.0927 12.8410 13.1585 13.2839 13.6060 > 14.2202 14.3345 14.5362 > > k = 0.7500 0.0000 0.7500 ( 2129 PWs) bands (ev): > > 6.1309 7.9542 8.6297 9.9657 10.5217 10.7077 11.1649 11.2266 > 11.2481 11.4796 11.6210 11.8532 13.0495 13.1504 13.4241 14.0622 > 14.2047 14.3648 14.5073 > > k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev): > > 6.0946 7.4470 9.7148 9.7916 10.7419 11.0086 11.0086 11.1449 > 11.1449 12.0535 12.0535 12.1725 12.5471 13.1133 13.1681 13.3521 > 14.0980 14.0980 14.4911 > > k =-0.2500 0.5000 0.0000 ( 2105 PWs) bands (ev): > > 4.0413 8.7461 9.9201 9.9696 10.3540 10.6360 10.7190 11.2565 > 11.4974 11.7388 11.9024 11.9923 12.7650 13.5609 13.7573 13.8923 > 15.6709 15.8064 16.5293 > > k = 0.6250-0.3750 0.8750 ( 2113 PWs) bands (ev): > > 4.9962 8.1395 9.3989 10.0193 10.3618 10.7981 10.9032 11.0762 > 11.3903 11.5495 11.6367 11.8969 12.9606 13.4699 13.8274 13.9002 > 14.5233 15.3989 15.8870 > > k = 0.5000-0.2500 0.7500 ( 2100 PWs) bands (ev): > > 5.7103 7.4705 9.2278 10.0972 10.3409 10.8627 10.8977 11.2523 > 11.2993 11.4967 11.5443 11.8027 13.1886 13.2692 13.8873 13.9258 > 14.1555 15.4172 15.4602 > > k = 0.7500-0.2500 1.0000 ( 2120 PWs) bands (ev): > > 5.2923 8.1020 9.5001 10.0306 10.4797 10.7189 10.8447 11.2830 > 11.4125 11.4791 11.7815 12.0090 12.8383 13.3801 13.4866 13.7283 > 14.5037 14.6681 14.8899 > > k = 0.6250-0.1250 0.8750 ( 2126 PWs) bands (ev): > > 6.0113 7.9693 8.8148 9.8835 10.4969 10.7706 11.0329 11.1403 > 11.3119 11.4508 11.6671 11.8850 13.0489 13.1322 13.6364 13.9075 > 14.1339 14.4523 14.5366 > > k = 0.5000 0.0000 0.7500 ( 2125 PWs) bands (ev): > > 5.7994 8.1875 8.6460 9.9681 10.3300 10.8282 10.9667 11.1536 > 11.4017 11.4091 11.7138 11.7589 12.9739 13.3015 13.7952 13.8923 > 14.2759 14.4469 15.0185 > > k =-0.2500-1.0000 0.0000 ( 2128 PWs) bands (ev): > > 6.1678 7.7008 9.2720 9.6983 10.7091 10.8627 11.0792 11.1282 > 11.1406 11.4950 11.8636 12.0119 12.8907 13.0787 13.4322 13.6987 > 14.0180 14.1610 14.4033 > > k =-0.5000-1.0000 0.0000 ( 2148 PWs) bands (ev): > > 6.2481 8.3987 8.3987 9.5804 10.6357 10.8539 10.8539 11.1442 > 11.3001 11.3001 11.7780 11.8571 13.0055 13.0055 13.8067 13.8067 > 14.0206 14.2072 14.2265 > > ------ SPIN DOWN ---------- > > > k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): > > 2.5742 9.8105 9.8105 9.8105 10.0718 10.0718 11.4871 11.4871 > 11.4871 12.5686 12.5686 12.8383 12.8383 12.8383 14.1056 14.1056 > 18.7605 18.7605 18.7605 > > k =-0.1250 0.1250-0.1250 ( 2106 PWs) bands (ev): > > 2.8033 9.6930 9.7573 9.7573 10.1877 10.1877 11.4199 11.4199 > 11.4773 12.3330 12.3330 12.3849 13.0423 13.0423 14.0345 14.0345 > 17.3427 18.6740 18.6740 > > k =-0.2500 0.2500-0.2500 ( 2106 PWs) bands (ev): > > 3.4724 9.1206 9.7630 9.7630 10.4574 10.4574 11.2181 11.2752 > 11.2752 11.8137 11.9950 11.9950 13.2492 13.2492 13.9710 13.9710 > 15.8300 18.3602 18.5367 > > k =-0.3750 0.3750-0.3750 ( 2102 PWs) bands (ev): > > 4.4999 7.9140 9.8376 9.8376 10.7265 10.7265 10.8619 11.1328 > 11.1328 11.6902 11.6902 11.6919 13.3207 13.3207 14.0191 14.0191 > 14.6713 18.0559 18.4738 > > k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev): > > 5.3450 6.9249 9.8772 9.8772 10.8026 10.8673 10.8673 11.0297 > 11.0297 11.5420 11.5420 11.6154 13.3181 13.3181 14.0653 14.0653 > 14.2313 17.9750 18.5219 > > k = 0.0000 0.2500 0.0000 ( 2105 PWs) bands (ev): > > 2.8791 9.4217 9.9145 9.9145 10.1451 10.2093 11.2703 11.5019 > 11.5019 12.2009 12.5544 12.5880 12.5880 13.1452 14.0042 14.0152 > 17.4547 17.9400 17.9400 > > k =-0.1250 0.3750-0.1250 ( 2106 PWs) bands (ev): > > 3.3998 9.1024 9.8899 9.9739 10.3380 10.4129 10.9586 11.4610 > 11.4673 11.9218 12.1035 12.1285 12.8362 13.3640 13.9101 13.9291 > 16.2683 17.2475 17.2681 > > k =-0.2500 0.5000-0.2500 ( 2116 PWs) bands (ev): > > 4.3090 8.3790 9.6705 10.0054 10.5850 10.5904 10.7867 11.2242 > 11.3514 11.6047 11.6962 11.9307 13.0724 13.4274 13.9148 13.9169 > 14.9280 16.8195 16.8441 > > k = 0.6250-0.3750 0.6250 ( 2109 PWs) bands (ev): > > 5.3389 7.2570 9.6237 9.9990 10.5826 10.7684 10.9239 11.1615 > 11.2009 11.5117 11.5261 11.7466 13.2684 13.3133 13.9741 14.0160 > 14.2353 16.4882 16.8252 > > k = 0.5000-0.2500 0.5000 ( 2110 PWs) bands (ev): > > 5.0305 7.6103 9.6863 9.8712 10.5300 10.8679 10.9056 10.9967 > 11.3075 11.5131 11.5999 11.7686 13.1387 13.4270 13.9684 14.0095 > 14.3944 16.3503 17.3549 > > k = 0.3750-0.1250 0.3750 ( 2109 PWs) bands (ev): > > 3.9695 8.7640 9.7162 9.8769 10.4185 10.6663 10.8949 11.0709 > 11.4367 11.7165 11.8629 11.9250 12.9232 13.5778 13.8872 13.9444 > 15.3627 16.5476 18.1753 > > k = 0.2500 0.0000 0.2500 ( 2111 PWs) bands (ev): > > 3.1786 9.3746 9.6593 9.9999 10.2258 10.3848 11.2500 11.2739 > 11.4929 11.9937 12.1046 12.3146 12.7490 13.4259 13.9343 13.9793 > 16.7315 17.1356 18.7597 > > k = 0.0000 0.5000 0.0000 ( 2085 PWs) bands (ev): > > 3.7611 8.7796 10.2603 10.2603 10.3643 10.3792 10.5886 11.5636 > 11.5636 12.0494 12.0937 12.0937 12.5822 13.2561 13.7577 13.8302 > 16.0583 16.2444 16.2444 > > k =-0.1250 0.6250-0.1250 ( 2108 PWs) bands (ev): > > 4.5116 8.3998 9.8768 10.3258 10.3356 10.5517 10.6612 11.5180 > 11.5302 11.6066 11.7284 12.1029 12.7743 13.3618 13.6818 13.6883 > 15.0581 15.4273 15.5709 > > k = 0.7500-0.2500 0.7500 ( 2123 PWs) bands (ev): > > 5.4688 7.8542 9.2238 10.2418 10.3199 10.6980 10.9734 11.2352 > 11.3735 11.4546 11.5342 11.9457 13.0959 13.2571 13.6843 13.8740 > 14.2629 15.0343 15.3220 > > k = 0.6250-0.1250 0.6250 ( 2120 PWs) bands (ev): > > 5.7039 7.7671 8.9535 10.1191 10.2293 10.7666 11.1043 11.2148 > 11.2498 11.4412 11.6234 11.7628 13.0466 13.3509 13.7650 14.0122 > 14.2343 14.8629 15.7836 > > k = 0.5000 0.0000 0.5000 ( 2119 PWs) bands (ev): > > 4.8166 8.4376 9.2906 9.8554 10.3020 10.8727 10.9353 11.0062 > 11.3036 11.6481 11.7225 11.7956 12.8754 13.5865 13.8866 13.8942 > 14.8753 15.1010 16.8692 > > k = 0.0000 0.7500 0.0000 ( 2104 PWs) bands (ev): > > 5.0746 8.0543 9.9736 10.1384 10.5982 10.6550 10.6550 11.4507 > 11.4507 11.8953 11.8953 12.0963 12.5786 13.2393 13.3827 13.4686 > 14.7725 14.7765 14.7765 > > k = 0.8750-0.1250 0.8750 ( 2119 PWs) bands (ev): > > 5.8165 7.7502 9.4711 9.9230 10.6751 10.7953 10.9430 11.2255 > 11.3093 11.7126 11.7484 12.0890 12.8376 13.1565 13.2989 13.5920 > 14.2441 14.3558 14.5190 > > k = 0.7500 0.0000 0.7500 ( 2129 PWs) bands (ev): > > 6.1287 7.9528 8.6303 9.9654 10.5168 10.7082 11.1689 11.2242 > 11.2490 11.4762 11.6196 11.8499 13.0467 13.1403 13.4433 14.0890 > 14.2309 14.3464 14.4960 > > k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev): > > 6.0922 7.4449 9.7201 9.7900 10.7377 11.0139 11.0139 11.1417 > 11.1417 12.0517 12.0517 12.1686 12.5427 13.1092 13.1829 13.3317 > 14.1259 14.1259 14.4707 > > k =-0.2500 0.5000 0.0000 ( 2105 PWs) bands (ev): > > 4.0400 8.7427 9.9155 9.9698 10.3502 10.6326 10.7246 11.2664 > 11.4983 11.7354 11.9143 11.9892 12.7661 13.5787 13.7422 13.8769 > 15.6839 15.8234 16.5222 > > k = 0.6250-0.3750 0.8750 ( 2113 PWs) bands (ev): > > 4.9948 8.1381 9.3980 10.0148 10.3604 10.7975 10.9046 11.0818 > 11.3876 11.5463 11.6403 11.8953 12.9638 13.4669 13.8398 13.8897 > 14.5421 15.4098 15.8810 > > k = 0.5000-0.2500 0.7500 ( 2100 PWs) bands (ev): > > 5.7086 7.4704 9.2252 10.0927 10.3404 10.8636 10.9013 11.2536 > 11.2963 11.4960 11.5421 11.7991 13.1941 13.2660 13.9070 13.9212 > 14.1701 15.4169 15.4608 > > k = 0.7500-0.2500 1.0000 ( 2120 PWs) bands (ev): > > 5.2907 8.0991 9.5032 10.0287 10.4750 10.7176 10.8454 11.2891 > 11.4100 11.4759 11.7877 12.0055 12.8380 13.3727 13.5058 13.7146 > 14.5137 14.6902 14.8818 > > k = 0.6250-0.1250 0.8750 ( 2126 PWs) bands (ev): > > 6.0093 7.9684 8.8149 9.8828 10.4920 10.7706 11.0320 11.1453 > 11.3103 11.4485 11.6659 11.8814 13.0473 13.1290 13.6524 13.9178 > 14.1412 14.4608 14.5303 > > k = 0.5000 0.0000 0.7500 ( 2125 PWs) bands (ev): > > 5.7977 8.1862 8.6461 9.9664 10.3256 10.8302 10.9650 11.1582 > 11.3980 11.4069 11.7159 11.7555 12.9730 13.2941 13.8017 13.9167 > 14.2666 14.4711 15.0108 > > k =-0.2500-1.0000 0.0000 ( 2128 PWs) bands (ev): > > 6.1655 7.6991 9.2751 9.6972 10.7074 10.8582 11.0850 11.1297 > 11.1377 11.4927 11.8607 12.0083 12.8882 13.0750 13.4511 13.6800 > 14.0456 14.1883 14.3833 > > k =-0.5000-1.0000 0.0000 ( 2148 PWs) bands (ev): > > 6.2458 8.3985 8.3985 9.5795 10.6301 10.8529 10.8529 11.1507 > 11.2983 11.2983 11.7750 11.8532 13.0031 13.0031 13.8315 13.8315 > 14.0032 14.2059 14.2341 > > the Fermi energy is 13.9712 ev > > ! total energy = -171.60258466 Ry > Harris-Foulkes estimate = -171.60258537 Ry > estimated scf accuracy < 0.00000222 Ry > > The total energy is the sum of the following terms: > > one-electron contribution = -13.16491140 Ry > hartree contribution = 39.95596738 Ry > xc contribution = -32.88188265 Ry > ewald contribution = -165.06519892 Ry > smearing contrib. (-TS) = -0.44655907 Ry > > total magnetization = 0.01 Bohr mag/cell > absolute magnetization = 0.02 Bohr mag/cell > > convergence has been achieved in 20 iterations > > Forces acting on atoms (Ry/au): > > atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 > atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 > atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 > atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000 > > Total force = 0.000000 Total SCF correction = 0.000000 > > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > -792.12 > -0.00538473 0.00000000 -0.00000000 -792.12 0.00 -0.00 > 0.00000000 -0.00538473 0.00000000 0.00 -792.12 0.00 > -0.00000000 0.00000000 -0.00538473 -0.00 0.00 -792.12 > > > BFGS Geometry Optimization > > number of scf cycles = 1 > number of bfgs steps = 0 > > enthalpy new = -171.6025846550 Ry > > new trust radius = 0.4716469996 bohr > new conv_thr = 0.0000100000 Ry > > new unit-cell volume = 198.87928 a.u.^3 ( 29.47087 Ang^3 ) > > CELL_PARAMETERS (alat= 10.70718827) > -0.432690878 0.000000000 0.432690878 > -0.000000000 0.432690878 0.432690878 > -0.432690878 0.432690878 0.000000000 > > ATOMIC_POSITIONS (crystal) > Ni 0.250000000 0.250000000 0.250000000 > Ni 0.750000000 0.750000000 0.750000000 > Mn 0.500000000 0.500000000 0.500000000 > Ga -0.000000000 -0.000000000 0.000000000 > > > > Writing output data file atom.save > Check: negative starting charge=(component1): -0.004425 > NEW-OLD atomic charge density approx. for the potential > > negative rho (up, down): 1.881E+01 1.882E+01 > > total cpu time spent up to now is 217.0 secs > > per-process dynamical memory: 60.0 Mb > > Self-consistent Calculation > > iteration # 1 ecut= 55.00 Ry beta=0.70 > Davidson diagonalization with overlap > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 2 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 2 eigenvalues not converged > ethr = 1.00E-06, avg # of iterations = 18.2 > > negative rho (up, down): 3.229E+00 3.231E+00 > > Magnetic moment per site: > atom: 1 charge: 5.4206 magn: 0.0015 constr: 0.0000 > atom: 2 charge: 5.4206 magn: 0.0015 constr: 0.0000 > atom: 3 charge: 0.7461 magn: 0.0013 constr: 0.0000 > atom: 4 charge: 0.2023 magn: -0.0000 constr: 0.0000 > > total cpu time spent up to now is 249.8 secs > > WARNING: integrated charge= 17.62834225, expected= 30.00000000 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine electrons (1): > charge is wrong > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > thank you... > D.Sakthivel. > M Phil student > Madurai Kamaraj University. > Madurai. > Tamil Nadu. > India. ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
