[Pw_forum] NaN forces in DFT+U calculation on Cray XE machine.
Mehmet Topsakal
mtopsaka at umn.edu
Mon Dec 22 05:00:07 CET 2014
The problem is solved after I switched to gnu compiler on NCSA Blue Waters.
One should do:
module swap PrgEnv-cray PrgEnv-gnu
module add fftw
./install/configure ARCH=crayxt --enable-openmp --enable-parallel
--with-scalapack --with-elpa
On Wed, Sep 10, 2014 at 10:08 AM, Mehmet Topsakal <mtopsaka at umn.edu> wrote:
> Dear QE users,
>
> As in the attached portion of pw.x output, I'm getting NaN forces. My
> cluster is Cray XE (https://bluewaters.ncsa.illinois.edu/, compiled
> after ./install/configure ARCH=crayxt --enable-openmp --enable-parallel
> --with-scalapack --with-elpa)
>
> This only happens if I activate lda_plus_u= .true. I've tried without
> elpa and opnemp, but it didn't change.
>
> Has anyone encountered this before ?
>
> Any suggestion is appreciated.
>
> Thanks.
>
>
> -------------
>
> &control
> calculation ='scf',
> tstress = .true.,
> tprnfor = .true.,
> pseudo_dir ='./',
> outdir='./tmp',
> disk_io = 'none'
> /
>
> &system
> ibrav=0,
> celldm(1)=1.889725,
> nat = 40,
> ntyp = 4,
> ecutwfc = 50.0, ecutrho = 200.0,
> nspin= 2,
> starting_magnetization(1)= 0.25,
> occupations= 'smearing', smearing= 'm-p', degauss= 0.005,
> lda_plus_u= .true.
> Hubbard_U(1)= 3.1
> /
>
> &electrons
> conv_thr = 1.0D-8,
> mixing_mode = 'plain',
> mixing_beta = 0.3,
> /
>
> &ions
> /
>
> &cell
> /
>
> ATOMIC_SPECIES
> Fe 1.00 fe_lda_v1.2.uspp.F.UPF
> Mg 1.00 mg_lda_v1.uspp.F.UPF
> Ge 1.00 ge_lda_v1.uspp.F.UPF
> O 1.00 o_lda_v1.2.uspp.F.UPF
>
> K_POINTS {automatic}
> 2 2 2 1 1 1
>
> CELL_PARAMETERS
> 5.1049880824 4.9672323236 0.0000000000
> -4.7912675141 5.2733257368 -0.0000000000
> -0.0000000000 0.0000000000 7.2032409922
>
> ATOMIC_POSITIONS angstrom
> Fe 0.0640761766 5.4327565722 1.8008102480
> Mg -2.2988644562 2.9398516435 1.8008102480
> Mg 0.2241918836 4.8130480598 5.4024307441
> Mg 2.6306507132 7.3060445959 5.4024307441
> Mg 0.2406224949 10.5429355305 1.8008102480
> Mg -2.1553695100 8.0528043965 1.8008102480
> Mg 0.3775479659 9.9332538514 5.4024307441
> Mg -2.3207876196 7.4557439726 5.4024307441
> Ge 0.2387789083 7.6817096680 -0.0003661912
> Ge 2.6317776574 5.0436724103 0.0005773902
> Ge 0.2387789083 7.6817096680 3.6019866873
> Ge 2.6317776574 5.0436724103 3.6010431059
> Ge 0.0847798457 2.5566994682 0.0002034988
> Ge -2.3230677758 5.1976250811 0.0020760533
> Ge 0.0847798457 2.5566994682 3.6014169973
> Ge -2.3230677758 5.1976250811 3.5995444428
> O -0.8125582446 4.1476235583 0.4523679571
> O -0.8125582446 4.1476235583 3.1492525390
> O 2.0480850306 4.7754591319 1.8008102480
> O 0.8365953645 7.4123247931 1.8008102480
> O -1.3429791197 6.7381611727 0.4456839473
> O -1.3429791197 6.7381611727 3.1559365488
> O 1.1226742607 6.0903006692 -0.4575712326
> O 1.1226742607 6.0903006692 4.0591917287
> O -2.9299032201 4.9437783857 1.8008102480
> O 3.6144962241 6.5785289829 0.4534922390
> O 1.8071826416 8.6303200619 -0.4579511820
> O 3.6144962241 6.5785289829 3.1481282571
> O 1.8071826416 8.6303200619 4.0595716781
> O -0.5067970200 2.8487235832 5.4024307441
> O 3.2347126384 5.2970177159 5.4024307441
> O -3.8257139978 6.2420006036 -0.4587575992
> O 1.6485222082 3.5119019151 -0.4562875575
> O -0.6456714568 9.2738705978 0.4483821013
> O -3.8257139978 6.2420006036 4.0603780953
> O 1.6485222082 3.5119019151 4.0579080536
> O -0.6456714568 9.2738705978 3.1532383948
> O 0.6676050140 2.2631227748 1.8008102480
> O -0.3514415341 7.9676535020 5.4024307441
> O -1.7112214092 5.4465820124 5.4024307441
>
>
>
>
>
>
>
>
> Program PWSCF v.5.1 starts on 8Sep2014 at 13:28:24
>
> 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 & OpenMP), running on 32 processor cores
> Number of MPI processes: 32
> Threads/MPI process: 1
> K-points division: npool = 2
> R & G space division: proc/nbgrp/npool/nimage = 16
> Waiting for input...
> Reading input from standard input
> Warning: card &IONS ignored
> Warning: card / ignored
> Warning: card &CELL ignored
> Warning: card / ignored
> Message from routine read_cards :
> DEPRECATED: no units specified in CELL_PARAMETERS card
>
> 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
>
> Subspace diagonalization in iterative solution of the eigenvalue
> problem:
> ELPA distributed-memory algorithm (size of sub-group: 2* 2 procs)
>
>
> Parallelization info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth PW
> Min 180 180 47 7358 7358 1001
> Max 181 181 48 7361 7361 1006
> Sum 2885 2885 767 117745 117745 16061
>
> Generating pointlists ...
> new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 1
> new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 2
> new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 3
> new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 4
>
>
> bravais-lattice index = 0
> lattice parameter (alat) = 1.8897 a.u.
> unit-cell volume = 2465.4694 (a.u.)^3
> number of atoms/cell = 40
> number of atomic types = 4
> number of electrons = 342.00
> number of Kohn-Sham states= 205
> kinetic-energy cutoff = 50.0000 Ry
> charge density cutoff = 200.0000 Ry
> convergence threshold = 1.0E-08
> mixing beta = 0.3000
> number of iterations used = 8 plain mixing
> Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
>
> celldm(1)= 1.889725 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) = ( 5.104988 4.967232 0.000000 )
> a(2) = ( -4.791268 5.273326 0.000000 )
> a(3) = ( 0.000000 0.000000 7.203241 )
>
> reciprocal axes: (cart. coord. in units 2 pi/alat)
> b(1) = ( 0.103970 0.094466 0.000000 )
> b(2) = ( -0.097935 0.100651 0.000000 )
> b(3) = ( 0.000000 0.000000 0.138826 )
>
>
> PseudoPot. # 1 for Fe read from file:
> ./fe_lda_v1.2.uspp.F.UPF
> MD5 check sum: 32cbb033663340320c88e12ca63afbaf
> Pseudo is Ultrasoft + core correction, Zval = 16.0
> Generated by new atomic code, or converted to UPF format
> Using radial grid of 861 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 8 coefficients, rinner = 1.200 1.200
> 1.200
> 1.200 1.200
>
> PseudoPot. # 2 for Mg read from file:
> ./mg_lda_v1.uspp.F.UPF
> MD5 check sum: 3e2f2ee1761bb9e932e4e49f523ff5f9
> Pseudo is Ultrasoft, Zval = 10.0
> Generated by new atomic code, or converted to UPF format
> Using radial grid of 821 points, 7 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 0
> l(4) = 1
> l(5) = 1
> l(6) = 2
> l(7) = 2
> Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200
> 1.200
> 1.200 1.200
>
> PseudoPot. # 3 for Ge read from file:
> ./ge_lda_v1.uspp.F.UPF
> MD5 check sum: 15ad864a5cf8594a2bbd64283e74b2b4
> Pseudo is Ultrasoft + core correction, Zval = 14.0
> Generated by new atomic code, or converted to UPF format
> Using radial grid of 873 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 8 coefficients, rinner = 1.400 1.400
> 1.400
> 1.400 1.400
>
> PseudoPot. # 4 for O read from file:
> ./o_lda_v1.2.uspp.F.UPF
> MD5 check sum: 194b818514d2a7dbb603bb78519a4f40
> Pseudo is Ultrasoft + core correction, Zval = 6.0
> Generated by new atomic code, or converted to UPF format
> Using radial grid of 737 points, 5 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> l(5) = 2
> Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900
> 0.900
> 0.900 0.900
>
> atomic species valence mass pseudopotential
> Fe 16.00 1.00000 Fe( 1.00)
> Mg 10.00 1.00000 Mg( 1.00)
> Ge 14.00 1.00000 Ge( 1.00)
> O 6.00 1.00000 O ( 1.00)
>
> Starting magnetic structure
> atomic species magnetization
> Fe 0.250
> Mg 0.000
> Ge 0.000
> O 0.000
>
>
> Simplified LDA+U calculation (l_max = 2) with parameters (eV):
> atomic species L U alpha J0 beta
> Fe 2 3.1000 0.0000 0.0000 0.0000
>
>
>
> 2 Sym. Ops. (no inversion) found ( 1 have fractional translation)
>
>
>
> Cartesian axes
>
> site n. atom positions (alat units)
> 1 Fe tau( 1) = ( 0.0640762 5.4327598 1.8008113
> )
> 2 Mg tau( 2) = ( -2.2988658 2.9398534 1.8008113
> )
> 3 Mg tau( 3) = ( 0.2241920 4.8130509 5.4024340
> )
> 4 Mg tau( 4) = ( 2.6306523 7.3060490 5.4024340
> )
> 5 Mg tau( 5) = ( 0.2406226 10.5429419 1.8008113
> )
> 6 Mg tau( 6) = ( -2.1553708 8.0528092 1.8008113
> )
> 7 Mg tau( 7) = ( 0.3775482 9.9332598 5.4024340
> )
> 8 Mg tau( 8) = ( -2.3207890 7.4557484 5.4024340
> )
> 9 Ge tau( 9) = ( 0.2387791 7.6817143 -0.0003662
> )
> 10 Ge tau( 10) = ( 2.6317792 5.0436754 0.0005774
> )
> 11 Ge tau( 11) = ( 0.2387791 7.6817143 3.6019888
> )
> 12 Ge tau( 12) = ( 2.6317792 5.0436754 3.6010453
> )
> 13 Ge tau( 13) = ( 0.0847799 2.5567010 0.0002035
> )
> 14 Ge tau( 14) = ( -2.3230692 5.1976282 0.0020761
> )
> 15 Ge tau( 15) = ( 0.0847799 2.5567010 3.6014192
> )
> 16 Ge tau( 16) = ( -2.3230692 5.1976282 3.5995466
> )
> 17 O tau( 17) = ( -0.8125587 4.1476260 0.4523682
> )
> 18 O tau( 18) = ( -0.8125587 4.1476260 3.1492544
> )
> 19 O tau( 19) = ( 2.0480863 4.7754620 1.8008113
> )
> 20 O tau( 20) = ( 0.8365959 7.4123292 1.8008113
> )
> 21 O tau( 21) = ( -1.3429799 6.7381652 0.4456842
> )
> 22 O tau( 22) = ( -1.3429799 6.7381652 3.1559384
> )
> 23 O tau( 23) = ( 1.1226749 6.0903043 -0.4575715
> )
> 24 O tau( 24) = ( 1.1226749 6.0903043 4.0591942
> )
> 25 O tau( 25) = ( -2.9299050 4.9437813 1.8008113
> )
> 26 O tau( 26) = ( 3.6144984 6.5785329 0.4534925
> )
> 27 O tau( 27) = ( 1.8071837 8.6303252 -0.4579515
> )
> 28 O tau( 28) = ( 3.6144984 6.5785329 3.1481301
> )
> 29 O tau( 29) = ( 1.8071837 8.6303252 4.0595741
> )
> 30 O tau( 30) = ( -0.5067973 2.8487253 5.4024340
> )
> 31 O tau( 31) = ( 3.2347146 5.2970209 5.4024340
> )
> 32 O tau( 32) = ( -3.8257163 6.2420043 -0.4587579
> )
> 33 O tau( 33) = ( 1.6485232 3.5119040 -0.4562878
> )
> 34 O tau( 34) = ( -0.6456718 9.2738762 0.4483824
> )
> 35 O tau( 35) = ( -3.8257163 6.2420043 4.0603805
> )
> 36 O tau( 36) = ( 1.6485232 3.5119040 4.0579105
> )
> 37 O tau( 37) = ( -0.6456718 9.2738762 3.1532403
> )
> 38 O tau( 38) = ( 0.6676054 2.2631241 1.8008113
> )
> 39 O tau( 39) = ( -0.3514417 7.9676583 5.4024340
> )
> 40 O tau( 40) = ( -1.7112224 5.4465853 5.4024340
> )
>
> number of k points= 4 Methfessel-Paxton smearing, width (Ry)=
> 0.0050
> cart. coord. in units 2pi/alat
> k( 1) = ( 0.0015088 0.0487792 0.0347066), wk = 0.5000000
> k( 2) = ( 0.0504763 -0.0015463 0.0347066), wk = 0.5000000
> k( 3) = ( 0.0015088 0.0487792 0.0347066), wk = 0.5000000
> k( 4) = ( 0.0504763 -0.0015463 0.0347066), wk = 0.5000000
>
> Dense grid: 117745 G-vectors FFT dimensions: ( 64, 64, 64)
>
> Largest allocated arrays est. size (Mb) dimensions
> Kohn-Sham Wavefunctions 2.87 Mb ( 919, 205)
> Atomic Hubbard wavefuncts 0.07 Mb ( 919, 5)
> NL pseudopotentials 8.51 Mb ( 919, 607)
> Each V/rho on FFT grid 0.50 Mb ( 16384, 2)
> Each G-vector array 0.06 Mb ( 7361)
> G-vector shells 0.03 Mb ( 3673)
> Largest temporary arrays est. size (Mb) dimensions
> Auxiliary wavefunctions 11.50 Mb ( 919, 820)
> Each subspace H/S matrix 2.57 Mb ( 410, 410)
> Each <psi_i|beta_j> matrix 1.90 Mb ( 607, 205)
> Arrays for rho mixing 2.00 Mb ( 16384, 8)
>
> Check: negative/imaginary core charge= -0.000017 0.000000
>
> Initial potential from superposition of free atoms
>
> starting charge 338.89287, renormalised to 342.00000
> Number of +U iterations with fixed ns = 0
> Starting occupations:
> --- enter write_ns ---
> LDA+U parameters:
> U( 1) = 3.10000000
> alpha( 1) = 0.00000000
> atom 1 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
> spin 1
> eigenvalues:
> 1.000 1.000 1.000 1.000 1.000
> eigenvectors:
> 1.000 0.000 0.000 0.000 0.000
> 0.000 1.000 0.000 0.000 0.000
> 0.000 0.000 1.000 0.000 0.000
> 0.000 0.000 0.000 1.000 0.000
> 0.000 0.000 0.000 0.000 1.000
> occupations:
> 1.000 0.000 0.000 0.000 0.000
> 0.000 1.000 0.000 0.000 0.000
> 0.000 0.000 1.000 0.000 0.000
> 0.000 0.000 0.000 1.000 0.000
> 0.000 0.000 0.000 0.000 1.000
> spin 2
> eigenvalues:
> 0.200 0.200 0.200 0.200 0.200
> eigenvectors:
> 1.000 0.000 0.000 0.000 0.000
> 0.000 1.000 0.000 0.000 0.000
> 0.000 0.000 1.000 0.000 0.000
> 0.000 0.000 0.000 1.000 0.000
> 0.000 0.000 0.000 0.000 1.000
> occupations:
> 0.200 0.000 0.000 0.000 0.000
> 0.000 0.200 0.000 0.000 0.000
> 0.000 0.000 0.200 0.000 0.000
> 0.000 0.000 0.000 0.200 0.000
> 0.000 0.000 0.000 0.000 0.200
> atomic mag. moment = 4.000000
> N of occupied +U levels = 6.000000
> --- exit write_ns ---
> Atomic wfc used for LDA+U Projector are NOT orthogonalized
> Starting wfc are 216 randomized atomic wfcs
>
> total cpu time spent up to now is 4.2 secs
>
> per-process dynamical memory: 33.4 Mb
>
> Self-consistent Calculation
>
> iteration # 1 ecut= 50.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 4.5
> --- enter write_ns ---
> LDA+U parameters:
> U( 1) = 3.10000000
> alpha( 1) = 0.00000000
> atom 1 Tr[ns(na)] (up, down, total) = 4.99609 2.35813 7.35422
> spin 1
> eigenvalues:
> 0.999 0.999 0.999 0.999 0.999
> eigenvectors:
> -0.473 0.000 0.881 -0.015 0.000
> 0.000 0.747 0.000 0.000 -0.664
> 0.000 0.664 0.000 0.000 0.747
> 0.862 0.000 0.459 -0.214 0.000
> 0.181 0.000 0.114 0.977 0.000
> occupations:
> 0.999 0.000 0.000 0.000 0.000
> 0.000 0.999 0.000 0.000 0.000
> 0.000 0.000 0.999 0.000 0.000
> 0.000 0.000 0.000 0.999 0.000
> 0.000 0.000 0.000 0.000 0.999
> spin 2
> eigenvalues:
> 0.316 0.334 0.365 0.369 0.973
> eigenvectors:
> -0.989 0.000 0.000 -0.143 -0.031
> 0.000 0.968 -0.250 0.000 0.000
> 0.000 -0.250 -0.968 0.000 0.000
> -0.109 0.000 0.000 0.579 0.808
> 0.097 0.000 0.000 -0.803 0.589
> occupations:
> 0.318 0.000 0.000 -0.021 -0.006
> 0.000 0.336 0.007 0.000 0.000
> 0.000 0.007 0.363 0.000 0.000
> -0.021 0.000 0.000 0.763 0.287
> -0.006 0.000 0.000 0.287 0.578
> atomic mag. moment = 2.637957
> N of occupied +U levels = 7.354220
> --- exit write_ns ---
>
> Magnetic moment per site:
> atom: 1 charge: 7.3095 magn: 1.6861 constr:
> 0.0000
> atom: 2 charge: 5.8857 magn: 0.0000 constr:
> 0.0000
> atom: 3 charge: 5.8864 magn: 0.0000 constr:
> 0.0000
> atom: 4 charge: 5.8820 magn: 0.0000 constr:
> 0.0000
> atom: 5 charge: 5.8824 magn: 0.0000 constr:
> 0.0000
> atom: 6 charge: 5.8814 magn: 0.0000 constr:
> 0.0000
> atom: 7 charge: 5.8860 magn: 0.0000 constr:
> 0.0000
> atom: 8 charge: 5.8852 magn: 0.0000 constr:
> 0.0000
> atom: 9 charge: 6.8132 magn: 0.0002 constr:
> 0.0000
> atom: 10 charge: 6.8140 magn: 0.0002 constr:
> 0.0000
> atom: 11 charge: 6.8132 magn: 0.0002 constr:
> 0.0000
> atom: 12 charge: 6.8140 magn: 0.0002 constr:
> 0.0000
> atom: 13 charge: 6.8108 magn: 0.0002 constr:
> 0.0000
> atom: 14 charge: 6.8109 magn: 0.0002 constr:
> 0.0000
> atom: 15 charge: 6.8108 magn: 0.0002 constr:
> 0.0000
> atom: 16 charge: 6.8109 magn: 0.0002 constr:
> 0.0000
> atom: 17 charge: 2.0927 magn: 0.0171 constr:
> 0.0000
> atom: 18 charge: 2.0927 magn: 0.0171 constr:
> 0.0000
> atom: 19 charge: 2.0974 magn: 0.0144 constr:
> 0.0000
> atom: 20 charge: 2.1066 magn: 0.0143 constr:
> 0.0000
> atom: 21 charge: 2.0916 magn: 0.0136 constr:
> 0.0000
> atom: 22 charge: 2.0916 magn: 0.0136 constr:
> 0.0000
> atom: 23 charge: 2.0975 magn: 0.0092 constr:
> 0.0000
> atom: 24 charge: 2.0975 magn: 0.0092 constr:
> 0.0000
> atom: 25 charge: 2.1065 magn: 0.0011 constr:
> 0.0000
> atom: 26 charge: 2.1003 magn: 0.0014 constr:
> 0.0000
> atom: 27 charge: 2.0993 magn: 0.0023 constr:
> 0.0000
> atom: 28 charge: 2.1003 magn: 0.0014 constr:
> 0.0000
> atom: 29 charge: 2.0993 magn: 0.0023 constr:
> 0.0000
> atom: 30 charge: 2.1039 magn: 0.0021 constr:
> 0.0000
> atom: 31 charge: 2.1029 magn: 0.0021 constr:
> 0.0000
> atom: 32 charge: 2.1006 magn: 0.0018 constr:
> 0.0000
> atom: 33 charge: 2.1023 magn: 0.0011 constr:
> 0.0000
> atom: 34 charge: 2.0971 magn: 0.0026 constr:
> 0.0000
> atom: 35 charge: 2.1006 magn: 0.0018 constr:
> 0.0000
> atom: 36 charge: 2.1023 magn: 0.0011 constr:
> 0.0000
> atom: 37 charge: 2.0971 magn: 0.0026 constr:
> 0.0000
> atom: 38 charge: 2.1058 magn: 0.0002 constr:
> 0.0000
> atom: 39 charge: 2.1053 magn: 0.0012 constr:
> 0.0000
> atom: 40 charge: 2.1065 magn: 0.0014 constr:
> 0.0000
>
> total cpu time spent up to now is 13.4 secs
>
> total energy = -3560.92084665 Ry
> Harris-Foulkes estimate = -3564.91160194 Ry
> estimated scf accuracy < 9.18723739 Ry
>
> total magnetization = 4.03 Bohr mag/cell
> absolute magnetization = 4.03 Bohr mag/cell
>
> iteration # 2 ecut= 50.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 2.69E-03, avg # of iterations = 3.5
>
> Magnetic moment per site:
> atom: 1 charge: 7.1778 magn: 1.6765 constr:
> 0.0000
> atom: 2 charge: 5.8732 magn: 0.0001 constr:
> 0.0000
> atom: 3 charge: 5.8737 magn: 0.0000 constr:
> 0.0000
> atom: 4 charge: 5.8695 magn: 0.0000 constr:
> 0.0000
> atom: 5 charge: 5.8700 magn: 0.0000 constr:
> 0.0000
> atom: 6 charge: 5.8690 magn: 0.0000 constr:
> 0.0000
> atom: 7 charge: 5.8735 magn: 0.0000 constr:
> 0.0000
> atom: 8 charge: 5.8728 magn: 0.0000 constr:
> 0.0000
> atom: 9 charge: 6.8057 magn: 0.0001 constr:
> 0.0000
> atom: 10 charge: 6.8068 magn: 0.0002 constr:
> 0.0000
> atom: 11 charge: 6.8057 magn: 0.0001 constr:
> 0.0000
> atom: 12 charge: 6.8068 magn: 0.0002 constr:
> 0.0000
> atom: 13 charge: 6.8038 magn: 0.0001 constr:
> 0.0000
> atom: 14 charge: 6.8037 magn: 0.0001 constr:
> 0.0000
> atom: 15 charge: 6.8038 magn: 0.0001 constr:
> 0.0000
> atom: 16 charge: 6.8037 magn: 0.0001 constr:
> 0.0000
> atom: 17 charge: 2.1006 magn: 0.0167 constr:
> 0.0000
> atom: 18 charge: 2.1006 magn: 0.0167 constr:
> 0.0000
> atom: 19 charge: 2.1022 magn: 0.0140 constr:
> 0.0000
> atom: 20 charge: 2.1130 magn: 0.0139 constr:
> 0.0000
> atom: 21 charge: 2.1016 magn: 0.0135 constr:
> 0.0000
> atom: 22 charge: 2.1016 magn: 0.0135 constr:
> 0.0000
> atom: 23 charge: 2.1036 magn: 0.0090 constr:
> 0.0000
> atom: 24 charge: 2.1036 magn: 0.0090 constr:
> 0.0000
> atom: 25 charge: 2.1040 magn: 0.0009 constr:
> 0.0000
> atom: 26 charge: 2.1016 magn: 0.0012 constr:
> 0.0000
> atom: 27 charge: 2.1036 magn: 0.0019 constr:
> 0.0000
> atom: 28 charge: 2.1016 magn: 0.0012 constr:
> 0.0000
> atom: 29 charge: 2.1036 magn: 0.0019 constr:
> 0.0000
> atom: 30 charge: 2.1064 magn: 0.0015 constr:
> 0.0000
> atom: 31 charge: 2.1055 magn: 0.0016 constr:
> 0.0000
> atom: 32 charge: 2.1035 magn: 0.0012 constr:
> 0.0000
> atom: 33 charge: 2.1022 magn: 0.0008 constr:
> 0.0000
> atom: 34 charge: 2.1014 magn: 0.0022 constr:
> 0.0000
> atom: 35 charge: 2.1035 magn: 0.0012 constr:
> 0.0000
> atom: 36 charge: 2.1022 magn: 0.0008 constr:
> 0.0000
> atom: 37 charge: 2.1014 magn: 0.0022 constr:
> 0.0000
> atom: 38 charge: 2.1010 magn: 0.0001 constr:
> 0.0000
> atom: 39 charge: 2.1062 magn: 0.0010 constr:
> 0.0000
> atom: 40 charge: 2.1060 magn: 0.0010 constr:
> 0.0000
>
> total cpu time spent up to now is 21.7 secs
>
> total energy = -3562.05386923 Ry
> Harris-Foulkes estimate = -3562.38770592 Ry
> estimated scf accuracy < 0.92880777 Ry
>
> total magnetization = 4.02 Bohr mag/cell
> absolute magnetization = 4.07 Bohr mag/cell
>
> iteration # 3 ecut= 50.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 2.72E-04, avg # of iterations = 3.5
>
> Magnetic moment per site:
> atom: 1 charge: 7.1892 magn: 1.6799 constr:
> 0.0000
> atom: 2 charge: 5.8681 magn: 0.0000 constr:
> 0.0000
> atom: 3 charge: 5.8687 magn: -0.0001 constr:
> 0.0000
> atom: 4 charge: 5.8645 magn: 0.0000 constr:
> 0.0000
> atom: 5 charge: 5.8650 magn: -0.0001 constr:
> 0.0000
> atom: 6 charge: 5.8641 magn: -0.0001 constr:
> 0.0000
> atom: 7 charge: 5.8686 magn: 0.0000 constr:
> 0.0000
> atom: 8 charge: 5.8678 magn: 0.0000 constr:
> 0.0000
> atom: 9 charge: 6.8067 magn: 0.0001 constr:
> 0.0000
> atom: 10 charge: 6.8078 magn: 0.0002 constr:
> 0.0000
> atom: 11 charge: 6.8067 magn: 0.0001 constr:
> 0.0000
> atom: 12 charge: 6.8078 magn: 0.0002 constr:
> 0.0000
> atom: 13 charge: 6.8047 magn: 0.0001 constr:
> 0.0000
> atom: 14 charge: 6.8046 magn: 0.0001 constr:
> 0.0000
> atom: 15 charge: 6.8047 magn: 0.0001 constr:
> 0.0000
> atom: 16 charge: 6.8046 magn: 0.0001 constr:
> 0.0000
> atom: 17 charge: 2.0873 magn: 0.0190 constr:
> 0.0000
> atom: 18 charge: 2.0873 magn: 0.0190 constr:
> 0.0000
> atom: 19 charge: 2.0887 magn: 0.0158 constr:
> 0.0000
> atom: 20 charge: 2.0994 magn: 0.0157 constr:
> 0.0000
> atom: 21 charge: 2.0880 magn: 0.0148 constr:
> 0.0000
> atom: 22 charge: 2.0880 magn: 0.0148 constr:
> 0.0000
> atom: 23 charge: 2.0910 magn: 0.0098 constr:
> 0.0000
> atom: 24 charge: 2.0910 magn: 0.0098 constr:
> 0.0000
> atom: 25 charge: 2.0925 magn: 0.0008 constr:
> 0.0000
> atom: 26 charge: 2.0898 magn: 0.0012 constr:
> 0.0000
> atom: 27 charge: 2.0911 magn: 0.0018 constr:
> 0.0000
> atom: 28 charge: 2.0898 magn: 0.0012 constr:
> 0.0000
> atom: 29 charge: 2.0911 magn: 0.0018 constr:
> 0.0000
> atom: 30 charge: 2.0929 magn: 0.0015 constr:
> 0.0000
> atom: 31 charge: 2.0929 magn: 0.0013 constr:
> 0.0000
> atom: 32 charge: 2.0917 magn: 0.0010 constr:
> 0.0000
> atom: 33 charge: 2.0912 magn: 0.0006 constr:
> 0.0000
> atom: 34 charge: 2.0891 magn: 0.0020 constr:
> 0.0000
> atom: 35 charge: 2.0917 magn: 0.0010 constr:
> 0.0000
> atom: 36 charge: 2.0912 magn: 0.0006 constr:
> 0.0000
> atom: 37 charge: 2.0891 magn: 0.0020 constr:
> 0.0000
> atom: 38 charge: 2.0902 magn: 0.0000 constr:
> 0.0000
> atom: 39 charge: 2.0941 magn: 0.0009 constr:
> 0.0000
> atom: 40 charge: 2.0937 magn: 0.0010 constr:
> 0.0000
>
>
> ...........
>
>
> -72.3758 -62.5598 -62.5537 -62.5511 -62.5480 -62.5425 -62.5369 -62.5357
> -39.4541 -38.8156 -38.6976 -30.0229 -30.0158 -30.0130 -30.0103 -30.0084
> -30.0040 -30.0035 -30.0009 -29.9992 -29.9984 -29.9982 -29.9924 -29.9876
> -29.9864 -29.9812 -29.9751 -29.9728 -29.9689 -29.9646 -29.9590 -29.9563
> -14.3294 -14.3240 -14.3033 -14.3024 -14.2913 -14.2772 -14.2751 -14.2435
> -14.2228 -14.2223 -14.2170 -14.1807 -14.1794 -14.1656 -14.1642 -14.1571
> -14.0171 -14.0153 -14.0145 -14.0131 -14.0086 -14.0081 -14.0069 -14.0058
> -14.0043 -14.0027 -14.0024 -14.0008 -13.9995 -13.9982 -13.9976 -13.9961
> -13.9930 -13.9927 -13.9912 -13.9910 -13.9868 -13.9859 -13.9824 -13.9792
> -9.7843 -9.0442 -9.0383 -9.0323 -8.3879 -8.3807 -8.3738 -7.9140
> -7.4971 -7.4713 -7.4614 -7.4010 -7.3331 -7.3190 -7.2015 -7.1094
> -6.9305 -6.9052 -6.8962 -6.4064 -6.3960 -6.3038 -6.2927 -6.1830
> -0.3517 0.8496 1.1505 1.1568 1.9540 1.9947 2.0011 2.2299
> 3.5932 3.7287 3.9068 3.9226 4.2995 4.3190 4.4402 4.4506
> 4.7519 4.8447 4.8627 4.9689 5.1655 5.2280 5.2371 5.6173
> 5.6668 5.7574 5.7815 5.7941 5.8425 5.9005 5.9230 6.6227
> 6.6506 6.6777 6.7071 6.7640 6.8696 6.8963 6.9263 7.0988
> 7.4069 7.4359 7.4917 7.6701 7.7331 7.7787 7.8363 7.9296
> 7.9556 7.9730 8.0333 8.1732 8.2016 8.2275 8.3257 8.3813
> 8.4031 8.4117 8.4690 8.5685 8.6023 8.6228 8.6804 8.7394
> 8.7624 8.7812 8.7938 8.8262 8.9081 8.9152 8.9798 9.0363
> 11.4012 13.3197 13.7582 13.8042 14.1482 14.5752 14.6947 14.7607
> 14.9438 15.5053 15.7670 15.8208 16.5742 17.0272 18.0198 18.1416
> 18.1597 18.4134 18.4539 18.4813 18.5170 18.7278 18.8137 18.8752
> 19.0233 19.2133 19.4970 19.5531 19.5742 19.8056 20.2091 20.2829
> 20.3267 20.4359 20.7334 20.8263 20.8985
>
> the Fermi energy is 11.9044 ev
>
> ! total energy = -3562.13880898 Ry
> Harris-Foulkes estimate = -3562.13880897 Ry
> estimated scf accuracy < 1.5E-09 Ry
>
> The total energy is the sum of the following terms:
>
> one-electron contribution = -1662.94477982 Ry
> hartree contribution = 1067.83968469 Ry
> xc contribution = -752.14181346 Ry
> ewald contribution = -2214.94330371 Ry
> Hubbard energy = 0.05140332 Ry
> smearing contrib. (-TS) = 0.00000000 Ry
>
> total magnetization = 4.00 Bohr mag/cell
> absolute magnetization = 4.03 Bohr mag/cell
>
> convergence has been achieved in 19 iterations
>
> Forces acting on atoms (Ry/au):
>
> * atom 1 type 1 force = NaN NaN
> NaN*
> * atom 2 type 2 force = NaN NaN
> NaN*
> * atom 3 type 2 force = NaN NaN
> NaN*
> * atom 4 type 2 force = NaN NaN
> NaN*
> * atom 5 type 2 force = NaN NaN
> NaN*
> * atom 6 type 2 force = NaN NaN
> NaN*
> * atom 7 type 2 force = NaN NaN
> NaN*
> * atom 8 type 2 force = NaN NaN
> NaN*
> * atom 9 type 3 force = NaN NaN
> NaN*
> * atom 10 type 3 force = NaN NaN
> NaN*
> * atom 11 type 3 force = NaN NaN
> NaN*
> * atom 12 type 3 force = NaN NaN
> NaN*
> * atom 13 type 3 force = NaN NaN
> NaN*
> * atom 14 type 3 force = NaN NaN
> NaN*
> * atom 15 type 3 force = NaN NaN
> NaN*
> * atom 16 type 3 force = NaN NaN
> NaN*
> * atom 17 type 4 force = NaN NaN
> NaN*
> * atom 18 type 4 force = NaN NaN
> NaN*
> * atom 19 type 4 force = NaN NaN
> NaN*
> * atom 20 type 4 force = NaN NaN
> NaN*
> * atom 21 type 4 force = NaN NaN
> NaN*
> * atom 22 type 4 force = NaN NaN
> NaN*
> * atom 23 type 4 force = NaN NaN
> NaN*
> * atom 24 type 4 force = NaN NaN
> NaN*
> * atom 25 type 4 force = NaN NaN
> NaN*
> * atom 26 type 4 force = NaN NaN
> NaN*
> * atom 27 type 4 force = NaN NaN
> NaN*
> * atom 28 type 4 force = NaN NaN
> NaN*
> * atom 29 type 4 force = NaN NaN
> NaN*
> * atom 30 type 4 force = NaN NaN
> NaN*
> * atom 31 type 4 force = NaN NaN
> NaN*
> * atom 32 type 4 force = NaN NaN
> NaN*
> * atom 33 type 4 force = NaN NaN
> NaN*
> * atom 34 type 4 force = NaN NaN
> NaN*
> * atom 35 type 4 force = NaN NaN
> NaN*
> * atom 36 type 4 force = NaN NaN
> NaN*
> * atom 37 type 4 force = NaN NaN
> NaN*
> * atom 38 type 4 force = NaN NaN
> NaN*
> * atom 39 type 4 force = NaN NaN
> NaN*
> * atom 40 type 4 force = NaN NaN
> NaN*
>
> * Total force = NaN Total SCF correction = 0.000083*
>
>
> entering subroutine stress ...
>
> total stress (Ry/bohr**3) (kbar) P=
> -21.21
> -0.00015382 0.00000344 0.00000000 -22.63 0.51 0.00
> 0.00000344 -0.00015120 0.00000000 0.51 -22.24 0.00
> 0.00000000 0.00000000 -0.00012761 0.00 0.00 -18.77
>
>
> init_run : 3.43s CPU 3.56s WALL ( 1 calls)
> electrons : 149.61s CPU 150.70s WALL ( 1 calls)
> forces : 4.01s CPU 4.01s WALL ( 1 calls)
> stress : 18.35s CPU 18.36s WALL ( 1 calls)
>
> Called by init_run:
> wfcinit : 2.00s CPU 2.06s WALL ( 1 calls)
> potinit : 0.28s CPU 0.28s WALL ( 1 calls)
>
> Called by electrons:
> c_bands : 108.27s CPU 109.25s WALL ( 19 calls)
> sum_band : 28.75s CPU 28.82s WALL ( 19 calls)
> v_of_rho : 0.28s CPU 0.28s WALL ( 20 calls)
> newd : 12.50s CPU 12.51s WALL ( 20 calls)
> mix_rho : 0.31s CPU 0.31s WALL ( 19 calls)
>
> Called by c_bands:
> init_us_2 : 0.46s CPU 0.58s WALL ( 104 calls)
> cegterg : 99.68s CPU 100.60s WALL ( 38 calls)
>
> Called by *egterg:
> h_psi : 48.38s CPU 48.61s WALL ( 158 calls)
> s_psi : 9.59s CPU 9.59s WALL ( 180 calls)
> g_psi : 0.17s CPU 0.17s WALL ( 118 calls)
> cdiaghg : 28.96s CPU 29.32s WALL ( 156 calls)
>
> Called by h_psi:
> add_vuspsi : 8.32s CPU 8.55s WALL ( 158 calls)
> vhpsi : 2.63s CPU 2.60s WALL ( 158 calls)
>
> General routines
> calbec : 20.62s CPU 19.83s WALL ( 3336 calls)
> fft : 0.50s CPU 0.42s WALL ( 226 calls)
> fftw : 32.89s CPU 31.71s WALL ( 44122 calls)
>
> Parallel routines
> fft_scatter : 19.21s CPU 12.04s WALL ( 44348 calls)
> Hubbard U routines
> new_ns : 0.27s CPU 0.30s WALL ( 19 calls)
> vhpsi : 2.63s CPU 2.60s WALL ( 158 calls)
> force_hub : 1.19s CPU 1.20s WALL ( 1 calls)
> stres_hub : 6.66s CPU 6.68s WALL ( 1 calls)
>
> PWSCF : 2m56.00s CPU 2m57.40s WALL
>
>
> This run was terminated on: 13:31:21 8Sep2014
>
>
> =------------------------------------------------------------------------------=
> JOB DONE.
>
> =------------------------------------------------------------------------------=
> Application 5692467 resources: utime ~5600s, stime ~86s, Rss ~108008,
> inblocks ~646892, outblocks ~142424
>
>
>
>
> --
> Mehmet Topsakal
> Chemical Engineering and Materials Science,
> University of Minnesota, Postdoctoral Associate,
> www.researchgate.net/profile/Mehmet_Topsakal
>
--
Mehmet Topsakal
Chemical Engineering and Materials Science,
University of Minnesota, Postdoctoral Associate,
www.researchgate.net/profile/Mehmet_Topsakal
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