[Pw_forum] an abnormal error
Paolo Giannozzi
p.giannozzi at gmail.com
Mon Nov 14 15:48:16 CET 2016
I don't think so. Passing a complex variable of length N in place of a real
one of length 2N (and vice versa) as argument to a subroutine is maybe not
elegant, it is quite dangerous (one has to know exactly what the subroutine
does with the given arguments) but it is legitimate. What is actually
passed is a pointer to the location of the first element of the array. A
complex number is a sequence of two real numbers. Such trick is used in
many other places.
Paolo
On Mon, Nov 14, 2016 at 3:04 PM, <nisihara225 at gmail.com> wrote:
> Dear Paolo Giannozzi and Shaofeng Wang,
>
>
>
> I think this error occurs in subroutine dprojdtau_gamma
> (PW/src/force_hub.f90).
>
> At the line 557, DGEMM is called:
>
> * CALL DGEMM('T','N',ldim, nbnd, 2*npw, 2.0_dp, &*
>
> * dwfc, 2*npwx, spsi, 2*npwx, 0.0_dp,&*
>
> * dproj0, ldim)*
>
> However, parameters ‘dwfc’ and ‘spsi’ is not real number but complex
> number.
>
> It seems this is the reason of the error.
>
>
>
> Regards,
>
> Satomichi Nishihara
>
>
>
>
>
> *差出人: *Paolo Giannozzi <p.giannozzi at gmail.com>
> *送信日時: *2016年11月14日 2:52
> *宛先: *Shaofeng Wang <wangshaofeng at iae.ac.cn>; PWSCF Forum
> <pw_forum at pwscf.org>
> *件名: *Re: [Pw_forum] an abnormal error
>
>
>
> If the error message is printed between "convergence has been achieved in
> 29 iterations" and "Forces acting on atoms", it may come only from the
> calls to DGEMM in PW/src/force_us.f90 or (more likely)
> PW/src/force_hub.f90. Locate those DGEMM, print argument n.10. There might
> be something funny in your pseudopotentials.
>
> Paolo
>
>
>
> On Fri, Nov 11, 2016 at 9:15 AM, Shaofeng Wang <wangshaofeng at iae.ac.cn>
> wrote:
>
> Dear expert,
>
> I met an error "MKL ERROR: Parameter 10 was incorrect on entry to DGEMM ."
> when I trying to optimize a lepidocrocite structure. Even though, the
> program did not stop and still run correctly, but this error showed at
> every
> scf cycle. The following is my input and output file. Could anyone help me
> to see what has happened?
>
> &CONTROL
> calculation = 'relax' ,
> outdir = './tmp' ,
> pseudo_dir = '../pseudo/ncpp' ,
> prefix = 'vc' ,
> etot_conv_thr = 1.0D-4 ,
> forc_conv_thr = 1.0d-3 ,
> tstress = .true. ,
> tprnfor = .true. ,
> nstep = 150 ,
> /
> &SYSTEM
> ibrav = 0,
> celldm(1) = 1.889726,
> nat = 94,
> ntyp = 5,
> ecutwfc = 70 ,
> ! ecutrho = 400 ,
> input_dft = pw91 ,
> vdw_corr = 'DFT-D' ,
> occupations = 'smearing',
> smearing = 'mp',
> degauss = 0.02,
> nspin = 2 ,
> starting_magnetization(1) = 0.5 ,
> starting_magnetization(2) = -0.5 ,
> ! tot_magnetization = 0 ,
> lda_plus_u=.true. Hubbard_U(1)=5, Hubbard_U(2)=5,
> /
> &ELECTRONS
> electron_maxstep = 100,
> conv_thr = 1.0d-8 ,
> mixing_beta = 0.3 ,
> /
> &IONS
> ion_dynamics = 'bfgs' ,
> /
> &CELL
> cell_dynamics = 'bfgs' ,
> cell_dofree = xyz ,
> /
> ATOMIC_SPECIES
> Fe 55.845 Fe_00LDA_OP.ncpp ! Fe_00PBE_OP.ncpp !
> Fe1 55.845 Fe_00LDA_OP.ncpp ! Fe_00PBE_OP.ncpp !
> O 15.99940 O_00PBE.ncpp ! O_00LDA_OP.ncpp !
> H 1.00794 H.pbe-hgh.UPF ! H_00LDA_OP.ncpp ! H.pz-vbc.UPF
> !
> H.pz-hgh.UPF !
> As 74.92160 As.pz-hgh.UPF ! As.pbe-hgh.UPF ! As_lda.ncpp !
> CELL_PARAMETERS (alat= 1.88972600)
> 12.368930000000004 0.000000000000000 0.000000000000000
> 0.000000000000000 7.823999999999999 0.000000000000000
> 0.000000000000000 0.000000000000000 9.262440000000003
>
> ATOMIC_POSITIONS (crystal)
> H 0.0151640000000000 0.4738560000000008 0.1665000000000002
> H 0.4840120000000009 0.0265040000000001 0.0002243333333333
> H 0.9845150000000018 0.2240600000000000 0.1666423333333336
> H 0.0151640000000000 0.9738560000000009 0.1665000000000002
> H 0.4840120000000009 0.5265040000000001 0.0002243333333333
> H 0.5158370000000003 0.7766940000000006 0.3330460000000002
> H 0.9845150000000018 0.7240600000000000 0.1666423333333336
> H 0.0151640000000000 0.4738560000000008 0.4998333333333336
> H 0.4840120000000009 0.0265040000000001 0.3335576666666668
> H 0.9845150000000018 0.2240600000000000 0.4999756666666670
> H 0.0151640000000000 0.9738560000000009 0.4998333333333336
> H 0.4840120000000009 0.5265040000000001 0.3335576666666668
> H 0.5158370000000003 0.7766940000000006 0.6663793333333337
> H 0.9845150000000018 0.7240600000000000 0.4999756666666670
> H 0.0151640000000000 0.4738560000000008 0.8331666666666672
> H 0.4840120000000009 0.0265040000000001 0.6668910000000002
> H 0.5158370000000003 0.2766940000000007 0.9997126666666671
> H 0.9845150000000018 0.2240600000000000 0.8333090000000004
> H 0.0151640000000000 0.9738560000000009 0.8331666666666672
> H 0.4840120000000009 0.5265040000000001 0.6668910000000002
> H 0.5158370000000003 0.7766940000000006 0.9997126666666671
> H 0.9845150000000018 0.7240600000000000 0.8333090000000004
> O 0.2097940000000006 0.1255450000000000 0.0000370000000000
> O 0.4317220000000011 0.1261805000000004 0.0001056666666666
> O 0.7112330000000000 0.1245665000000006 0.1664996666666668
> O 0.9325770000000020 0.1236255000000004 0.1666353333333334
> O 0.7902350000000022 0.3752430000000010 0.3331590000000004
> O 0.6108676311362189 0.3923812510369004 0.3664960629839341
> O 0.2887220000000009 0.3748540000000010 0.1666983333333335
> O 0.0671390000000002 0.3735600000000011 0.1665803333333334
> O 0.2097940000000006 0.6255450000000000 0.0000370000000000
> O 0.4317220000000011 0.6261805000000006 0.0001056666666666
> O 0.7112330000000000 0.6245665000000008 0.1664996666666668
> O 0.9325770000000020 0.6236255000000006 0.1666353333333334
> O 0.7902350000000022 0.8752430000000011 0.3331590000000004
> O 0.5681570000000016 0.8762365000000006 0.3331353333333336
> O 0.2887220000000009 0.8748540000000011 0.1666983333333335
> O 0.0671390000000002 0.8735600000000012 0.1665803333333334
> O 0.2097940000000006 0.1255450000000000 0.3333703333333334
> O 0.4317220000000011 0.1261805000000004 0.3334390000000001
> O 0.7112330000000000 0.1245665000000006 0.4998330000000003
> O 0.9325770000000020 0.1236255000000004 0.4999686666666670
> O 0.7902350000000022 0.3752430000000010 0.6664923333333338
> O 0.6066537996602838 0.3679112890129118 0.6208237138383496
> O 0.2887220000000009 0.3748540000000010 0.5000316666666670
> O 0.0671390000000002 0.3735600000000011 0.4999136666666668
> O 0.2097940000000006 0.6255450000000000 0.3333703333333334
> O 0.4317220000000011 0.6261805000000006 0.3334390000000001
> O 0.7112330000000000 0.6245665000000008 0.4998330000000003
> O 0.9325770000000020 0.6236255000000006 0.4999686666666670
> O 0.7902350000000022 0.8752430000000011 0.6664923333333338
> O 0.5681570000000016 0.8762365000000006 0.6664686666666670
> O 0.2887220000000009 0.8748540000000011 0.5000316666666670
> O 0.0671390000000002 0.8735600000000012 0.4999136666666668
> ...............
> Fe 0.6746790000000003 0.8745660000000006 0.4998173333333336
> Fe1 0.8268580000000024 0.1250805000000003 0.9997880000000007
> Fe 0.3257760000000003 0.1250645000000000 0.8334123333333336
> Fe1 0.1735250000000001 0.3755685000000005 0.9999753333333339
> Fe 0.6746790000000003 0.3745660000000005 0.8331506666666670
> Fe1 0.8268580000000024 0.6250805000000003 0.9997880000000007
> Fe 0.3257760000000003 0.6250645000000000 0.8334123333333336
> Fe1 0.1735250000000001 0.8755685000000006 0.9999753333333339
> Fe 0.6746790000000003 0.8745660000000006 0.8331506666666670
> As 0.7077822966962698 0.4210551096941716 0.4959948415593733
> K_POINTS gamma
>
> The output is
> Program PWSCF v.6.0 (svn rev. 13079) starts on 11Nov2016 at 15:51:19
>
> 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), running on 12 processors
> R & G space division: proc/nbgrp/npool/nimage = 12
> Waiting for input...
> Reading input from standard input
> Warning: card &CELL ignored
> Warning: card CELL_DYNAMICS = 'BFGS' , ignored
> Warning: card CELL_DOFREE = XYZ , ignored
> Warning: card / 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
>
> IMPORTANT: XC functional enforced from input :
> Exchange-correlation = PW91 ( 1 4 2 2 0 0)
> Any further DFT definition will be discarded
> Please, verify this is what you really want
>
>
> -------------------------------------
> Parameters for Dispersion Correction:
> -------------------------------------
> atom VdW radius C_6
>
> Fe 2.952 374.666
> Fe1 2.952 374.666
> O 2.536 24.284
> H 1.892 4.857
> As 3.326 567.896
>
> gamma-point specific algorithms are used
>
> Subspace diagonalization in iterative solution of the eigenvalue
> problem:
> one sub-group per band group will be used
> scalapack distributed-memory algorithm (size of sub-group: 2* 2
> procs)
>
>
> Parallelization info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth PW
> Min 641 641 160 39886 39886 4992
> Max 644 644 162 39896 39896 4998
> Sum 7711 7711 1925 478687 478687 59919
>
>
>
> bravais-lattice index = 0
> lattice parameter (alat) = 1.8897 a.u.
> unit-cell volume = 6048.9904 (a.u.)^3
> number of atoms/cell = 94
> number of atomic types = 5
> number of electrons = 683.00
> number of Kohn-Sham states= 410
> kinetic-energy cutoff = 70.0000 Ry
> charge density cutoff = 280.0000 Ry
> convergence threshold = 1.0E-08
> mixing beta = 0.3000
> number of iterations used = 8 plain mixing
> Exchange-correlation = PW91 ( 1 4 2 2 0 0)
> nstep = 150
>
>
> celldm(1)= 1.889726 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) = ( 12.368930 0.000000 0.000000 )
> a(2) = ( 0.000000 7.824000 0.000000 )
> a(3) = ( 0.000000 0.000000 9.262440 )
>
> reciprocal axes: (cart. coord. in units 2 pi/alat)
> b(1) = ( 0.080848 0.000000 0.000000 )
> b(2) = ( 0.000000 0.127812 0.000000 )
> b(3) = ( 0.000000 0.000000 0.107963 )
>
>
>
> atomic species valence mass pseudopotential
> Fe 16.00 55.84500 Fe( 1.00)
> Fe1 16.00 55.84500 Fe( 1.00)
> O 6.00 15.99940 O ( 1.00)
> H 1.00 1.00794 H( 1.00)
> As 5.00 74.92160 As( 1.00)
>
> Starting magnetic structure
> atomic species magnetization
> Fe 0.500
> Fe1 -0.500
> O 0.000
> H 0.000
> As 0.000
>
>
> Simplified LDA+U calculation (l_max = 2) with parameters (eV):
> atomic species L U alpha J0 beta
> Fe 2 5.0000 0.0000 0.0000 0.0000
> Fe1 2 5.0000 0.0000 0.0000 0.0000
>
>
>
> No symmetry found
>
>
>
> Cartesian axes
>
> site n. atom positions (alat units)
> 1 H tau( 1) = ( 0.1875625 3.7074493
> 1.5421963 )
> 2 H tau( 2) = ( 5.9867105 0.2073673
> 0.0020779 )
> 3 H tau( 3) = ( 12.1773971 1.7530454
> 1.5435146 )
> 4 H tau( 4) = ( 0.1875625 7.6194493
> 1.5421963 )
> 5 H tau( 5) = ( 5.9867105 4.1193673
> 0.0020779 )
> 6 H tau( 6) = ( 6.3803517 6.0768539
> 3.0848186 )
> 7 H tau( 7) = ( 12.1773971 5.6650454
> 1.5435146 )
> 8 H tau( 8) = ( 0.1875625 3.7074493
> 4.6296763 )
> 9 H tau( 9) = ( 5.9867105 0.2073673
> 3.0895579 )
> 10 H tau( 10) = ( 12.1773971 1.7530454
> 4.6309946 )
> 11 H tau( 11) = ( 0.1875625 7.6194493
> 4.6296763 )
> 12 H tau( 12) = ( 5.9867105 4.1193673
> 3.0895579 )
> 13 H tau( 13) = ( 6.3803517 6.0768539
> 6.1722986 )
> 14 H tau( 14) = ( 12.1773971 5.6650454
> 4.6309946 )
> 15 H tau( 15) = ( 0.1875625 3.7074493
> 7.7171563 )
> 16 H tau( 16) = ( 5.9867105 0.2073673
> 6.1770379 )
> 17 H tau( 17) = ( 6.3803517 2.1648539
> 9.2597786 )
> 18 H tau( 18) = ( 12.1773971 1.7530454
> 7.7184746 )
> 19 H tau( 19) = ( 0.1875625 7.6194493
> 7.7171563 )
> 20 H tau( 20) = ( 5.9867105 4.1193673
> 6.1770379 )
> 21 H tau( 21) = ( 6.3803517 6.0768539
> 9.2597786 )
> 22 H tau( 22) = ( 12.1773971 5.6650454
> 7.7184746 )
> 23 O tau( 23) = ( 2.5949273 0.9822641
> 0.0003427 )
> 24 O tau( 24) = ( 5.3399392 0.9872362
> 0.0009787 )
> 25 O tau( 25) = ( 8.7971912 0.9746083
> 1.5421932 )
> 26 O tau( 26) = ( 11.5349796 0.9672459
> 1.5434498 )
> 27 O tau( 27) = ( 9.7743614 2.9359012
> 3.0858652 )
> 28 O tau( 28) = ( 7.5557790 3.0699909
> 3.3946478 )
> 29 O tau( 29) = ( 3.5711822 2.9328577
> 1.5440333 )
> 30 O tau( 30) = ( 0.8304376 2.9227334
> 1.5429403 )
> 31 O tau( 31) = ( 2.5949273 4.8942641
> 0.0003427 )
> 32 O tau( 32) = ( 5.3399392 4.8992362
> 0.0009787 )
> 33 O tau( 33) = ( 8.7971912 4.8866083
> 1.5421932 )
> 34 O tau( 34) = ( 11.5349796 4.8792459
> 1.5434498 )
> 35 O tau( 35) = ( 9.7743614 6.8479012
> 3.0858652 )
> 36 O tau( 36) = ( 7.0274942 6.8556744
> 3.0856460 )
> 37 O tau( 37) = ( 3.5711822 6.8448577
> 1.5440333 )
> 38 O tau( 38) = ( 0.8304376 6.8347334
> 1.5429403 )
> 39 O tau( 39) = ( 2.5949273 0.9822641
> 3.0878227 )
> 40 O tau( 40) = ( 5.3399392 0.9872362
> 3.0884587 )
> 41 O tau( 41) = ( 8.7971912 0.9746083
> 4.6296732 )
> 42 O tau( 42) = ( 11.5349796 0.9672459
> 4.6309298 )
> 43 O tau( 43) = ( 9.7743614 2.9359012
> 6.1733452 )
> 44 O tau( 44) = ( 7.5036584 2.8785379
> 5.7503424 )
> 45 O tau( 45) = ( 3.5711822 2.9328577
> 4.6315133 )
> 46 O tau( 46) = ( 0.8304376 2.9227334
> 4.6304203 )
> 47 O tau( 47) = ( 2.5949273 4.8942641
> 3.0878227 )
> 48 O tau( 48) = ( 5.3399392 4.8992362
> 3.0884587 )
> 49 O tau( 49) = ( 8.7971912 4.8866083
> 4.6296732 )
> 50 O tau( 50) = ( 11.5349796 4.8792459
> 4.6309298 )
> 51 O tau( 51) = ( 9.7743614 6.8479012
> 6.1733452 )
> 52 O tau( 52) = ( 7.0274942 6.8556744
> 6.1731260 )
> 53 O tau( 53) = ( 3.5711822 6.8448577
> 4.6315133 )
> 54 O tau( 54) = ( 0.8304376 6.8347334
> 4.6304203 )
> 55 O tau( 55) = ( 2.5949273 0.9822641
> 6.1753027 )
> 56 O tau( 56) = ( 5.3399392 0.9872362
> 6.1759387 )
> 57 O tau( 57) = ( 8.7971912 0.9746083
> 7.7171532 )
> 58 O tau( 58) = ( 11.5349796 0.9672459
> 7.7184098 )
> 59 O tau( 59) = ( 9.7743614 2.9359012
> 9.2608252 )
> 60 O tau( 60) = ( 7.0274942 2.9436744
> 9.2606060 )
> 61 O tau( 61) = ( 3.5711822 2.9328577
> 7.7189933 )
> 62 O tau( 62) = ( 0.8304376 2.9227334
> 7.7179003 )
> 63 O tau( 63) = ( 2.5949273 4.8942641
> 6.1753027 )
> 64 O tau( 64) = ( 5.3399392 4.8992362
> 6.1759387 )
> 65 O tau( 65) = ( 8.7971912 4.8866083
> 7.7171532 )
> 66 O tau( 66) = ( 11.5349796 4.8792459
> 7.7184098 )
> 67 O tau( 67) = ( 9.7743614 6.8479012
> 9.2608252 )
> 68 O tau( 68) = ( 7.0274942 6.8556744
> 9.2606060 )
> 69 O tau( 69) = ( 3.5711822 6.8448577
> 7.7189933 )
> 70 O tau( 70) = ( 0.8304376 6.8347334
> 7.7179003 )
> 71 Fe tau( 71) = ( 10.2273487 0.9786298
> 3.0855164 )
> 72 Fe1 tau( 72) = ( 4.0295005 0.9785046
> 1.5444717 )
> 73 Fe tau( 73) = ( 2.1463186 2.9384479
> 3.0872515 )
> 74 Fe1 tau( 74) = ( 8.3450573 2.9306044
> 1.5420481 )
> 75 Fe tau( 75) = ( 10.2273487 4.8906298
> 3.0855164 )
> 76 Fe1 tau( 76) = ( 4.0295005 4.8905046
> 1.5444717 )
> 77 Fe tau( 77) = ( 2.1463186 6.8504479
> 3.0872515 )
> 78 Fe1 tau( 78) = ( 8.3450573 6.8426044
> 1.5420481 )
> 79 Fe tau( 79) = ( 10.2273487 0.9786298
> 6.1729964 )
> 80 Fe1 tau( 80) = ( 4.0295005 0.9785046
> 4.6319517 )
> 81 Fe tau( 81) = ( 2.1463186 2.9384479
> 6.1747315 )
> 82 Fe1 tau( 82) = ( 10.2273487 4.8906298
> 6.1729964 )
> 83 Fe tau( 83) = ( 4.0295005 4.8905046
> 4.6319517 )
> 84 Fe1 tau( 84) = ( 2.1463186 6.8504479
> 6.1747315 )
> 85 Fe tau( 85) = ( 8.3450573 6.8426044
> 4.6295281 )
> 86 Fe1 tau( 86) = ( 10.2273487 0.9786298
> 9.2604764 )
> 87 Fe tau( 87) = ( 4.0295005 0.9785046
> 7.7194317 )
> 88 Fe1 tau( 88) = ( 2.1463186 2.9384479
> 9.2622115 )
> 89 Fe tau( 89) = ( 8.3450573 2.9306044
> 7.7170081 )
> 90 Fe1 tau( 90) = ( 10.2273487 4.8906298
> 9.2604764 )
> 91 Fe tau( 91) = ( 4.0295005 4.8905046
> 7.7194317 )
> 92 Fe1 tau( 92) = ( 2.1463186 6.8504479
> 9.2622115 )
> 93 Fe tau( 93) = ( 8.3450573 6.8426044
> 7.7170081 )
> 94 As tau( 94) = ( 8.7545097 3.2943352
> 4.5941225 )
>
> number of k points= 1 Methfessel-Paxton smearing, width (Ry)=
> 0.0200
> cart. coord. in units 2pi/alat
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
>
> Dense grid: 239344 G-vectors FFT dimensions: ( 125, 80, 96)
>
> Estimated max dynamical RAM per process > 161.68Mb
>
> Estimated total allocated dynamical RAM > 1940.12Mb
> 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
> new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 5
>
> Initial potential from superposition of free atoms
>
> starting charge 635.99972, renormalised to 683.00000
> Number of +U iterations with fixed ns = 0
> Starting occupations:
> --- enter write_ns ---
> LDA+U parameters:
> U( 1) = 5.00000000
> alpha( 1) = 0.00000000
> U( 2) = 5.00000000
> ....................
>
>
>
> 0.943 -0.009 0.001 -0.004 0.001
> -0.009 0.958 0.001 -0.009 0.000
> 0.001 0.001 0.946 -0.002 0.000
> -0.004 -0.009 -0.002 0.932 0.000
> 0.001 0.000 0.000 0.000 0.953
> spin 2
> eigenvalues:
> 0.026 0.027 0.030 0.085 0.086
> eigenvectors:
> 0.559 0.018 0.078 0.346 0.000
> 0.000 0.000 0.000 0.000 0.999
> 0.017 0.969 0.013 0.000 0.000
> 0.291 0.009 0.045 0.654 0.000
> 0.133 0.004 0.864 0.000 0.000
> occupations:
> 0.047 0.000 0.000 0.028 0.001
> 0.000 0.086 0.001 0.000 0.000
> 0.000 0.001 0.027 0.000 0.000
> 0.028 0.000 0.000 0.065 0.000
> 0.001 0.000 0.000 0.000 0.029
> atomic mag. moment = 4.477510
> N of occupied +U levels = 112.611038
> --- exit write_ns ---
>
> total cpu time spent up to now is 34.0 secs
>
> total energy = -7068.43154138 Ry
> Harris-Foulkes estimate = -7115.00280712 Ry
> estimated scf accuracy < 121.70212063 Ry
>
> total magnetization = 1.70 Bohr mag/cell
> absolute magnetization = 107.49 Bohr mag/cell
>
> iteration # 2 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 4.5
>
> total cpu time spent up to now is 55.3 secs
>
> total energy = -7072.71471679 Ry
> Harris-Foulkes estimate = -7085.37420668 Ry
> estimated scf accuracy < 47.91542590 Ry
>
> total magnetization = -2.76 Bohr mag/cell
> absolute magnetization = 104.21 Bohr mag/cell
>
> iteration # 3 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 7.02E-03, avg # of iterations = 4.5
>
> total cpu time spent up to now is 68.6 secs
>
> total energy = -7066.24788223 Ry
> Harris-Foulkes estimate = -7092.17327634 Ry
> estimated scf accuracy < 239.18012931 Ry
>
> total magnetization = -4.18 Bohr mag/cell
> absolute magnetization = 79.89 Bohr mag/cell
>
> iteration # 4 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 7.02E-03, avg # of iterations = 3.5
>
> total cpu time spent up to now is 80.1 secs
>
> total energy = -7079.10076803 Ry
> Harris-Foulkes estimate = -7086.60938132 Ry
> estimated scf accuracy < 71.74959017 Ry
>
> total magnetization = 0.12 Bohr mag/cell
> absolute magnetization = 100.81 Bohr mag/cell
>
> iteration # 5 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 7.02E-03, avg # of iterations = 3.0
>
> total cpu time spent up to now is 90.7 secs
>
> total energy = -7083.86123332 Ry
> Harris-Foulkes estimate = -7085.01672264 Ry
> estimated scf accuracy < 6.72771422 Ry
>
> total magnetization = 4.84 Bohr mag/cell
> absolute magnetization = 110.44 Bohr mag/cell
>
> iteration # 6 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 9.85E-04, avg # of iterations = 6.0
>
> total cpu time spent up to now is 107.2 secs
>
> total energy = -7084.50665628 Ry
> Harris-Foulkes estimate = -7084.47878355 Ry
> estimated scf accuracy < 1.99977621 Ry
>
> total magnetization = 4.67 Bohr mag/cell
> absolute magnetization = 107.59 Bohr mag/cell
>
> iteration # 7 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 2.93E-04, avg # of iterations = 3.5
>
> total cpu time spent up to now is 119.1 secs
>
> total energy = -7084.59409710 Ry
> Harris-Foulkes estimate = -7084.92314947 Ry
> estimated scf accuracy < 4.54490680 Ry
>
> total magnetization = 1.73 Bohr mag/cell
> absolute magnetization = 105.64 Bohr mag/cell
>
> iteration # 8 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 2.93E-04, avg # of iterations = 3.0
>
> total cpu time spent up to now is 129.7 secs
>
> total energy = -7084.99390279 Ry
> Harris-Foulkes estimate = -7084.95654173 Ry
> estimated scf accuracy < 0.55976201 Ry
>
> total magnetization = 5.09 Bohr mag/cell
> absolute magnetization = 107.02 Bohr mag/cell
>
> iteration # 9 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 8.20E-05, avg # of iterations = 3.5
>
> total cpu time spent up to now is 141.0 secs
>
> total energy = -7085.10524491 Ry
> Harris-Foulkes estimate = -7085.01995111 Ry
> estimated scf accuracy < 0.23858404 Ry
>
> total magnetization = 5.02 Bohr mag/cell
> absolute magnetization = 106.77 Bohr mag/cell
>
> iteration # 10 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 3.49E-05, avg # of iterations = 4.0
>
> total cpu time spent up to now is 152.7 secs
>
> total energy = -7085.14413492 Ry
> Harris-Foulkes estimate = -7085.13041918 Ry
> estimated scf accuracy < 0.06394377 Ry
>
> total magnetization = 4.91 Bohr mag/cell
> absolute magnetization = 106.75 Bohr mag/cell
>
> iteration # 11 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 9.36E-06, avg # of iterations = 8.0
>
> total cpu time spent up to now is 168.7 secs
>
> total energy = -7085.15604888 Ry
> Harris-Foulkes estimate = -7085.15083256 Ry
> estimated scf accuracy < 0.02424419 Ry
>
> total magnetization = 4.94 Bohr mag/cell
> absolute magnetization = 106.77 Bohr mag/cell
>
> iteration # 12 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 3.55E-06, avg # of iterations = 4.0
>
> total cpu time spent up to now is 180.5 secs
>
> total energy = -7085.16032753 Ry
> Harris-Foulkes estimate = -7085.15916698 Ry
> estimated scf accuracy < 0.01152866 Ry
>
> total magnetization = 4.91 Bohr mag/cell
> absolute magnetization = 106.76 Bohr mag/cell
>
> iteration # 13 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 1.69E-06, avg # of iterations = 4.0
>
> total cpu time spent up to now is 192.2 secs
>
> total energy = -7085.16255976 Ry
> Harris-Foulkes estimate = -7085.16212065 Ry
> estimated scf accuracy < 0.00539513 Ry
>
> total magnetization = 4.94 Bohr mag/cell
> absolute magnetization = 106.83 Bohr mag/cell
>
> iteration # 14 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 7.90E-07, avg # of iterations = 3.0
>
> total cpu time spent up to now is 202.8 secs
>
> total energy = -7085.16339835 Ry
> Harris-Foulkes estimate = -7085.16332415 Ry
> estimated scf accuracy < 0.00198389 Ry
>
> total magnetization = 4.92 Bohr mag/cell
> absolute magnetization = 106.79 Bohr mag/cell
>
> iteration # 15 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 2.90E-07, avg # of iterations = 2.0
>
> total cpu time spent up to now is 212.5 secs
>
> total energy = -7085.16387928 Ry
> Harris-Foulkes estimate = -7085.16363161 Ry
> estimated scf accuracy < 0.00055735 Ry
>
> total magnetization = 4.93 Bohr mag/cell
> absolute magnetization = 106.79 Bohr mag/cell
>
> iteration # 16 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 8.16E-08, avg # of iterations = 2.0
>
> total cpu time spent up to now is 222.4 secs
>
> total energy = -7085.16401376 Ry
> Harris-Foulkes estimate = -7085.16399335 Ry
> estimated scf accuracy < 0.00025799 Ry
>
> total magnetization = 4.92 Bohr mag/cell
> absolute magnetization = 106.79 Bohr mag/cell
>
> iteration # 17 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 3.78E-08, avg # of iterations = 2.0
>
> total cpu time spent up to now is 232.3 secs
>
> total energy = -7085.16396494 Ry
> Harris-Foulkes estimate = -7085.16404675 Ry
> estimated scf accuracy < 0.00008559 Ry
>
> total magnetization = 4.93 Bohr mag/cell
> absolute magnetization = 106.79 Bohr mag/cell
>
> iteration # 18 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 1.25E-08, avg # of iterations = 2.0
>
> total cpu time spent up to now is 243.9 secs
>
> total energy = -7085.16397259 Ry
> Harris-Foulkes estimate = -7085.16399875 Ry
> estimated scf accuracy < 0.00002734 Ry
>
> total magnetization = 4.92 Bohr mag/cell
> absolute magnetization = 106.78 Bohr mag/cell
>
> iteration # 19 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 4.00E-09, avg # of iterations = 2.0
>
> total cpu time spent up to now is 253.6 secs
>
> total energy = -7085.16396086 Ry
> Harris-Foulkes estimate = -7085.16397631 Ry
> estimated scf accuracy < 0.00001122 Ry
>
> total magnetization = 4.92 Bohr mag/cell
> absolute magnetization = 106.78 Bohr mag/cell
>
> iteration # 20 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 1.64E-09, avg # of iterations = 2.5
>
> total cpu time spent up to now is 264.1 secs
>
> total energy = -7085.16396766 Ry
> Harris-Foulkes estimate = -7085.16396297 Ry
> estimated scf accuracy < 0.00000553 Ry
>
> total magnetization = 4.92 Bohr mag/cell
> absolute magnetization = 106.78 Bohr mag/cell
>
> iteration # 21 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 8.09E-10, avg # of iterations = 2.5
>
> total cpu time spent up to now is 274.2 secs
>
> total energy = -7085.16397199 Ry
> Harris-Foulkes estimate = -7085.16396894 Ry
> estimated scf accuracy < 0.00000240 Ry
>
> total magnetization = 4.92 Bohr mag/cell
> absolute magnetization = 106.78 Bohr mag/cell
>
> iteration # 22 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 3.51E-10, avg # of iterations = 3.0
>
> total cpu time spent up to now is 287.1 secs
>
> total energy = -7085.16397997 Ry
> Harris-Foulkes estimate = -7085.16397315 Ry
> estimated scf accuracy < 0.00000074 Ry
>
> total magnetization = 4.93 Bohr mag/cell
> absolute magnetization = 106.78 Bohr mag/cell
>
> iteration # 23 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 1.09E-10, avg # of iterations = 2.0
>
> total cpu time spent up to now is 296.8 secs
>
> total energy = -7085.16398438 Ry
> Harris-Foulkes estimate = -7085.16398014 Ry
> estimated scf accuracy < 0.00000048 Ry
>
> total magnetization = 4.93 Bohr mag/cell
> absolute magnetization = 106.78 Bohr mag/cell
>
> iteration # 24 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 7.08E-11, avg # of iterations = 2.5
>
> total cpu time spent up to now is 308.2 secs
>
> total energy = -7085.16398573 Ry
> Harris-Foulkes estimate = -7085.16398460 Ry
> estimated scf accuracy < 0.00000015 Ry
>
> total magnetization = 4.93 Bohr mag/cell
> absolute magnetization = 106.78 Bohr mag/cell
>
> iteration # 25 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 2.22E-11, avg # of iterations = 2.5
>
> total cpu time spent up to now is 318.9 secs
>
> total energy = -7085.16398673 Ry
> Harris-Foulkes estimate = -7085.16398578 Ry
> estimated scf accuracy < 0.00000010 Ry
>
> total magnetization = 4.93 Bohr mag/cell
> absolute magnetization = 106.78 Bohr mag/cell
>
> iteration # 26 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 1.41E-11, avg # of iterations = 3.0
>
> total cpu time spent up to now is 329.8 secs
>
> total energy = -7085.16398657 Ry
> Harris-Foulkes estimate = -7085.16398676 Ry
> estimated scf accuracy < 0.00000004 Ry
>
> total magnetization = 4.93 Bohr mag/cell
> absolute magnetization = 106.78 Bohr mag/cell
>
> iteration # 27 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 6.40E-12, avg # of iterations = 2.5
>
> total cpu time spent up to now is 340.8 secs
>
> total energy = -7085.16398619 Ry
> Harris-Foulkes estimate = -7085.16398658 Ry
> estimated scf accuracy < 0.00000002 Ry
>
> total magnetization = 4.93 Bohr mag/cell
> absolute magnetization = 106.78 Bohr mag/cell
>
> iteration # 28 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 3.03E-12, avg # of iterations = 2.5
>
> total cpu time spent up to now is 351.0 secs
>
> total energy = -7085.16398585 Ry
> Harris-Foulkes estimate = -7085.16398620 Ry
> estimated scf accuracy < 0.00000001 Ry
>
> total magnetization = 4.93 Bohr mag/cell
> absolute magnetization = 106.78 Bohr mag/cell
>
> iteration # 29 ecut= 70.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 1.86E-12, avg # of iterations = 2.5
>
> Magnetic moment per site:
> atom: 1 charge: 0.3840 magn: 0.0000 constr:
> 0.0000
> atom: 2 charge: 0.3834 magn: 0.0001 constr:
> 0.0000
> atom: 3 charge: 0.3816 magn: 0.0001 constr:
> 0.0000
> atom: 4 charge: 0.3832 magn: 0.0001 constr:
> 0.0000
> atom: 5 charge: 0.3831 magn: 0.0000 constr:
> 0.0000
> atom: 6 charge: 0.3833 magn: 0.0001 constr:
> 0.0000
> atom: 7 charge: 0.3806 magn: 0.0001 constr:
> 0.0000
> atom: 8 charge: 0.3848 magn: 0.0027 constr:
> 0.0000
> atom: 9 charge: 0.3849 magn: -0.0032 constr:
> 0.0000
> atom: 10 charge: 0.3818 magn: 0.0030 constr:
> 0.0000
> atom: 11 charge: 0.3833 magn: 0.0001 constr:
> 0.0000
> atom: 12 charge: 0.3764 magn: 0.0000 constr:
> 0.0000
> atom: 13 charge: 0.3834 magn: 0.0031 constr:
> 0.0000
> atom: 14 charge: 0.3785 magn: 0.0001 constr:
> 0.0000
> atom: 15 charge: 0.3839 magn: -0.0002 constr:
> 0.0000
> atom: 16 charge: 0.3850 magn: 0.0001 constr:
> 0.0000
> atom: 17 charge: 0.3815 magn: 0.0000 constr:
> 0.0000
> atom: 18 charge: 0.3816 magn: 0.0000 constr:
> 0.0000
> atom: 19 charge: 0.3831 magn: -0.0027 constr:
> 0.0000
> atom: 20 charge: 0.3768 magn: 0.0029 constr:
> 0.0000
> atom: 21 charge: 0.3829 magn: 0.0001 constr:
> 0.0000
> atom: 22 charge: 0.3807 magn: -0.0029 constr:
> 0.0000
> atom: 23 charge: 1.9148 magn: -0.0759 constr:
> 0.0000
> atom: 24 charge: 1.9339 magn: -0.0015 constr:
> 0.0000
> atom: 25 charge: 1.9137 magn: -0.0677 constr:
> 0.0000
> atom: 26 charge: 1.9307 magn: 0.0007 constr:
> 0.0000
> atom: 27 charge: 1.9297 magn: 0.0499 constr:
> 0.0000
> atom: 28 charge: 1.9193 magn: -0.0558 constr:
> 0.0000
> atom: 29 charge: 1.9144 magn: -0.0717 constr:
> 0.0000
> atom: 30 charge: 1.9310 magn: 0.0006 constr:
> 0.0000
> atom: 31 charge: 1.9147 magn: -0.0731 constr:
> 0.0000
> atom: 32 charge: 1.9341 magn: 0.0007 constr:
> 0.0000
> atom: 33 charge: 1.9144 magn: -0.0612 constr:
> 0.0000
> atom: 34 charge: 1.9304 magn: 0.0078 constr:
> 0.0000
> atom: 35 charge: 1.9147 magn: 0.0836 constr:
> 0.0000
> atom: 36 charge: 1.9327 magn: 0.0006 constr:
> 0.0000
> atom: 37 charge: 1.9145 magn: -0.0722 constr:
> 0.0000
> atom: 38 charge: 1.9310 magn: -0.0012 constr:
> 0.0000
> atom: 39 charge: 1.9137 magn: 0.0118 constr:
> 0.0000
> atom: 40 charge: 1.9249 magn: -0.0837 constr:
> 0.0000
> atom: 41 charge: 1.9030 magn: 0.1599 constr:
> 0.0000
> atom: 42 charge: 1.9307 magn: 0.0674 constr:
> 0.0000
> atom: 43 charge: 1.9243 magn: 0.0217 constr:
> 0.0000
> atom: 44 charge: 1.9078 magn: 0.0728 constr:
> 0.0000
> atom: 45 charge: 1.9125 magn: 0.0858 constr:
> 0.0000
> atom: 46 charge: 1.9309 magn: 0.0617 constr:
> 0.0000
> atom: 47 charge: 1.9141 magn: 0.0685 constr:
> 0.0000
> atom: 48 charge: 1.9306 magn: -0.0009 constr:
> 0.0000
> atom: 49 charge: 1.9609 magn: 0.0204 constr:
> 0.0000
> atom: 50 charge: 1.9310 magn: 0.0029 constr:
> 0.0000
> atom: 51 charge: 1.9133 magn: 0.0653 constr:
> 0.0000
> atom: 52 charge: 1.9327 magn: 0.0701 constr:
> 0.0000
> atom: 53 charge: 1.9129 magn: 0.0113 constr:
> 0.0000
> atom: 54 charge: 1.9309 magn: 0.0031 constr:
> 0.0000
> atom: 55 charge: 1.9132 magn: 0.0101 constr:
> 0.0000
> atom: 56 charge: 1.9244 magn: 0.0074 constr:
> 0.0000
> atom: 57 charge: 1.9134 magn: 0.0642 constr:
> 0.0000
> atom: 58 charge: 1.9307 magn: -0.0013 constr:
> 0.0000
> atom: 59 charge: 1.9159 magn: -0.0740 constr:
> 0.0000
> atom: 60 charge: 1.9326 magn: -0.0003 constr:
> 0.0000
> atom: 61 charge: 1.9137 magn: 0.0645 constr:
> 0.0000
> atom: 62 charge: 1.9311 magn: -0.0027 constr:
> 0.0000
> atom: 63 charge: 1.9130 magn: 0.0746 constr:
> 0.0000
> atom: 64 charge: 1.9302 magn: 0.0610 constr:
> 0.0000
> atom: 65 charge: 1.9135 magn: -0.0094 constr:
> 0.0000
> atom: 66 charge: 1.9307 magn: -0.0707 constr:
> 0.0000
> atom: 67 charge: 1.9154 magn: -0.0733 constr:
> 0.0000
> atom: 68 charge: 1.9335 magn: 0.0006 constr:
> 0.0000
> atom: 69 charge: 1.9135 magn: -0.0018 constr:
> 0.0000
> atom: 70 charge: 1.9312 magn: -0.0620 constr:
> 0.0000
> atom: 71 charge: 6.3246 magn: 1.4509 constr:
> 0.0000
> atom: 72 charge: 6.3305 magn: -1.4671 constr:
> 0.0000
> atom: 73 charge: 6.3261 magn: 1.4604 constr:
> 0.0000
> atom: 74 charge: 6.3283 magn: -1.4426 constr:
> 0.0000
> atom: 75 charge: 6.3262 magn: 1.4412 constr:
> 0.0000
> atom: 76 charge: 6.3306 magn: -1.4654 constr:
> 0.0000
> atom: 77 charge: 6.3261 magn: 1.4588 constr:
> 0.0000
> atom: 78 charge: 6.3264 magn: -1.4652 constr:
> 0.0000
> atom: 79 charge: 6.3247 magn: 1.4407 constr:
> 0.0000
> atom: 80 charge: 6.3306 magn: -1.4527 constr:
> 0.0000
> atom: 81 charge: 6.3276 magn: 1.4446 constr:
> 0.0000
> atom: 82 charge: 6.3292 magn: -1.4308 constr:
> 0.0000
> atom: 83 charge: 6.3302 magn: 1.4459 constr:
> 0.0000
> atom: 84 charge: 6.3295 magn: -1.4458 constr:
> 0.0000
> atom: 85 charge: 6.3256 magn: 1.4429 constr:
> 0.0000
> atom: 86 charge: 6.3255 magn: -1.4635 constr:
> 0.0000
> atom: 87 charge: 6.3282 magn: 1.4584 constr:
> 0.0000
> atom: 88 charge: 6.3284 magn: -1.4656 constr:
> 0.0000
> atom: 89 charge: 6.3258 magn: 1.4309 constr:
> 0.0000
> atom: 90 charge: 6.3254 magn: -1.4653 constr:
> 0.0000
> atom: 91 charge: 6.3282 magn: 1.4605 constr:
> 0.0000
> atom: 92 charge: 6.3284 magn: -1.4669 constr:
> 0.0000
> atom: 93 charge: 6.3242 magn: 1.4626 constr:
> 0.0000
> atom: 94 charge: 0.0556 magn: 0.0002 constr:
> 0.0000
>
> total cpu time spent up to now is 361.5 secs
>
> End of self-consistent calculation
> --- enter write_ns ---
> LDA+U parameters:
> U( 1) = 5.00000000
> alpha( 1) = 0.00000000
> U( 2) = 5.00000000
> alpha( 2) = 0.00000000
> atom 71 Tr[ns(na)] (up, down, total) = 4.99245 0.92760 5.92004
> spin 1
> eigenvalues:
> 0.997 0.998 0.999 0.999 0.999
> eigenvectors:
> 0.238 0.002 0.017 0.082 0.661
> 0.089 0.837 0.000 0.006 0.067
> 0.009 0.046 0.004 0.804 0.137
> 0.662 0.112 0.021 0.088 0.117
> 0.002 0.003 0.958 0.020 0.017
> .............
>
> -0.003 0.010 0.078 -0.003 -0.004
> 0.118 -0.002 -0.003 0.251 -0.001
> 0.007 -0.003 -0.004 -0.001 0.090
> atomic mag. moment = 4.083643
> N of occupied +U levels = 136.091883
> --- exit write_ns ---
>
> ------ SPIN UP ------------
>
>
> k = 0.0000 0.0000 0.0000 ( 29960 PWs) bands (ev):
>
> -81.4543 -81.0779 -81.0480 -81.0085 -80.8793 -80.8037 -80.7250 -80.7191
> -80.6397 -80.5329 -80.4853 -80.4845 -76.7942 -76.5235 -76.4942 -76.4087
> -76.2364 -76.2035 -76.1943 -76.1836 -76.0191 -75.9536 -75.6732 -49.9857
> -49.8737 -49.8127 -49.5679 -49.5463 -49.5101 -49.4876 -49.4754 -49.4589
> -49.4439 -49.4367 -49.3688 -49.3364 -49.3276 -49.2453 -49.2368 -49.2308
> -49.2143 -49.1982 -49.1676 -49.1616 -49.1599 -49.1502 -49.1454 -49.1428
> -49.1367 -49.0539 -48.9973 -48.9934 -48.9601 -48.9311 -48.9290 -48.8443
> -48.8406 -48.8368 -48.8234 -44.9497 -44.8467 -44.8347 -44.6129 -44.5823
> -44.5744 -44.5671 -44.5469 -44.5432 -44.4922 -44.4639 -44.4613 -44.3808
> -44.3211 -44.2958 -44.2865 -44.2779 -44.2684 -44.2618 -44.2592 -44.2515
> -44.2378 -44.2305 -44.1606 -44.1150 -44.0864 -44.0637 -44.0332 -44.0245
> -43.9853 -43.7521 -43.7410 -43.7178 -14.8811 -12.5668 -12.4905 -12.3138
> -12.2000 -12.1474 -12.0411 -12.0215 -11.9161 -11.8586 -11.6997 -11.5937
> -11.5304 -11.5233 -11.4384 -11.4328 -11.3117 -11.2979 -11.2165 -11.1071
> -10.8894 -10.7927 -10.7461 -10.6870 -10.6162 -10.5592 -10.4673 -10.3865
> -10.3544 -10.2252 -10.1497 -10.1461 -10.1000 -9.9609 -9.9015 -9.8786
> -9.8328 -9.8182 -9.7998 -9.7711 -9.6990 -9.6128 -9.5585 -9.5547
> -9.5112 -9.4961 -9.2076 -8.9177 -3.7449 -1.9273 -1.7489 -1.6449
> -1.5622 -1.4843 -1.4395 -1.3368 -1.3330 -1.2777 -1.1960 -1.1599
> -1.1322 -1.1100 -1.0709 -1.0303 -1.0167 -0.9895 -0.9558 -0.9350
> -0.9192 -0.8908 -0.8780 -0.8427 -0.8171 -0.8157 -0.7648 -0.7363
> -0.7230 -0.6988 -0.6798 -0.6759 -0.6387 -0.6095 -0.5990 -0.5939
> -0.5452 -0.4894 -0.4780 -0.4651 -0.4165 -0.3999 -0.3757 -0.3552
> -0.3278 -0.3141 -0.3036 -0.2776 -0.2373 -0.2153 -0.1992 -0.1701
> -0.1592 -0.1270 -0.0768 -0.0241 0.0291 0.0777 0.1224 0.2133
> 0.2646 0.3232 0.3706 0.4179 0.5609 0.6071 0.7128 0.7379
> 0.7856 0.8223 0.9119 0.9409 0.9826 1.0449 1.1265 1.1599
> 1.1989 1.2694 1.3165 1.3461 1.4794 1.5609 1.6011 1.7642
> 1.8470 1.8773 2.0559 2.0782 2.2092 2.2624 2.3101 2.3581
> 2.4917 2.5094 2.5538 2.6130 2.6551 2.6851 2.8155 2.8543
> 2.8811 2.9493 2.9836 3.0274 3.0714 3.1172 3.1369 3.1863
> 3.2784 3.3376 3.3977 3.4807 3.5201 3.5658 3.6088 3.6489
> 3.6757 3.7085 3.7236 3.7579 3.7949 3.8156 3.8381 3.8510
> 3.9011 3.9766 4.0220 4.0818 4.1086 4.1211 4.1703 4.2044
> 4.2428 4.2661 4.3258 4.3743 4.4167 4.4210 4.4560 4.4848
> 4.5126 4.5269 4.5714 4.6305 4.6668 4.6930 4.7028 4.7261
> 4.7849 4.7888 4.8215 4.8472 4.9219 4.9441 4.9522 4.9753
> 4.9830 5.0512 5.0559 5.0746 5.1349 5.1548 5.1832 5.1926
> 5.2440 5.2719 5.2799 5.2944 5.3383 5.3785 5.3951 5.4601
> 5.4784 5.5499 5.5698 5.6336 5.7287 5.7427 5.7576 5.8488
> 5.8696 5.9098 5.9815 6.0476 6.1373 6.1410 6.1722 6.2594
> 6.3359 6.3895 6.4303 6.4599 6.5275 6.5968 6.6482 6.7306
> 6.7627 6.8170 6.8512 7.0056 7.1295 7.2631 7.2824 7.3407
> 8.9620 9.0499 9.0927 9.1760 9.2360 9.3012 9.3171 9.3380
> 9.3717 9.3818 9.4591 9.4684 9.5455 9.5577 9.5792 9.6359
> 9.6585 9.6710 9.6828 9.6928 9.6976 9.7108 9.7305 9.7591
> 9.7924 9.8021 9.8229 9.8306 9.8538 9.8830 9.9465 9.9753
> 9.9758 9.9944 10.0182 10.0709 10.0849 10.0932 10.1016 10.1200
> 10.1542 10.1657 10.1731 10.2178 10.2335 10.3391 10.3543 10.4194
> 10.4727 10.4769 10.4852 10.5218 10.5443 10.6358 10.6527 10.7756
> 11.3671 12.6386 12.8873 13.5230 13.7098 13.9410 14.0815 14.2446
> 14.3789 14.4333
>
> ------ SPIN DOWN ----------
>
>
> k = 0.0000 0.0000 0.0000 ( 29960 PWs) bands (ev):
>
> -81.2546 -81.0955 -81.0639 -80.9751 -80.8023 -80.7771 -80.7526 -80.6908
> -80.5258 -80.5254 -80.1990 -76.9605 -76.5789 -76.4845 -76.4791 -76.3818
> -76.2510 -76.1754 -76.1737 -76.1644 -76.0254 -75.9790 -75.9387 -49.8113
> -49.6712 -49.5866 -49.5378 -49.5151 -49.5068 -49.4904 -49.4893 -49.4777
> -49.4117 -49.4019 -49.3847 -49.2496 -49.2430 -49.2247 -49.2144 -49.2077
> -49.1968 -49.1957 -49.1918 -49.1831 -49.1739 -49.1713 -49.0224 -48.9888
> -48.9671 -48.9605 -48.9040 -48.8943 -48.8687 -48.6525 -48.6161 -48.5989
> -45.1187 -45.0142 -44.9975 -44.7024 -44.6318 -44.6247 -44.6052 -44.5687
> -44.5511 -44.5421 -44.5396 -44.5027 -44.4994 -44.4585 -44.4161 -44.3527
> -44.3370 -44.3137 -44.3016 -44.2657 -44.2525 -44.2469 -44.2345 -44.2294
> -44.2234 -44.2203 -44.1504 -44.1352 -44.1098 -44.0836 -44.0544 -44.0489
> -44.0280 -44.0206 -44.0177 -43.9735 -14.7863 -12.4814 -12.3632 -12.2968
> -12.2362 -12.1390 -11.9497 -11.9018 -11.7917 -11.6962 -11.6690 -11.6157
> -11.5695 -11.5064 -11.4289 -11.3667 -11.3255 -11.2607 -11.1319 -11.0119
> -10.8606 -10.8043 -10.7461 -10.7080 -10.5182 -10.4848 -10.4063 -10.3213
> -10.3037 -10.2565 -10.2481 -10.2078 -10.1885 -10.0998 -10.0116 -9.9762
> -9.9145 -9.8999 -9.7541 -9.7102 -9.6979 -9.6286 -9.5527 -9.5217
> -9.3980 -9.2516 -9.0621 -8.7388 -3.3111 -1.7582 -1.4925 -1.4594
> -1.3783 -1.2769 -1.2592 -1.2142 -1.2075 -1.1929 -1.1142 -1.1052
> -1.0549 -1.0225 -0.9979 -0.9681 -0.9447 -0.9243 -0.9142 -0.8901
> -0.8754 -0.8201 -0.7978 -0.7908 -0.7425 -0.7141 -0.6996 -0.6784
> -0.6255 -0.6089 -0.6065 -0.5646 -0.5227 -0.5139 -0.4732 -0.4320
> -0.4147 -0.4010 -0.3735 -0.3584 -0.3234 -0.2970 -0.2814 -0.2619
> -0.2213 -0.1663 -0.1486 -0.1125 -0.0409 -0.0214 0.0384 0.1047
> 0.1606 0.1833 0.2145 0.2493 0.3029 0.3602 0.4197 0.4940
> 0.5353 0.6083 0.6378 0.7139 0.8105 0.8490 0.8736 0.8813
> 0.9375 0.9828 1.0642 1.0837 1.1108 1.1846 1.2702 1.4219
> 1.4933 1.6210 1.6692 1.8182 1.8880 1.9713 2.0445 2.2055
> 2.2334 2.2937 2.3835 2.4733 2.5266 2.5585 2.5642 2.6196
> 2.6758 2.7500 2.8096 2.8977 2.9439 2.9846 3.0234 3.0543
> 3.0950 3.1647 3.2059 3.2283 3.2907 3.3790 3.3902 3.4619
> 3.5323 3.5625 3.5899 3.6141 3.6554 3.6747 3.7124 3.7583
> 3.7915 3.8168 3.8210 3.9022 3.9144 3.9836 4.0052 4.0329
> 4.0689 4.1075 4.1489 4.2071 4.2262 4.2727 4.2931 4.3406
> 4.3876 4.3976 4.4684 4.4868 4.5326 4.5744 4.6115 4.6243
> 4.6402 4.6911 4.7150 4.7742 4.8096 4.8391 4.8631 4.8687
> 4.8814 4.9331 4.9386 4.9653 5.0309 5.0517 5.0724 5.0947
> 5.1171 5.1479 5.1726 5.1894 5.2267 5.2723 5.3123 5.3230
> 5.3538 5.4044 5.4096 5.4389 5.4875 5.5237 5.5770 5.6330
> 5.6565 5.6976 5.7882 5.8142 5.8847 5.9113 6.0419 6.1105
> 6.1821 6.2411 6.2799 6.3414 6.3594 6.4339 6.4606 6.5376
> 6.6057 6.6840 6.7166 6.8100 6.8842 6.9375 7.0230 7.1696
> 7.2477 7.2712 7.3129 8.7311 8.7889 8.8100 8.9740 9.0612
> 9.0763 9.1908 9.2321 9.2894 9.3090 9.3723 9.4370 9.4567
> 9.4728 9.5079 9.5200 9.5298 9.5381 9.5721 9.6007 9.6131
> 9.6426 9.6692 9.6763 9.6917 9.7057 9.7385 9.7490 9.7531
> 9.7866 9.7969 9.8082 9.8258 9.8528 9.8735 9.8827 9.9166
> 9.9343 9.9429 9.9605 9.9913 10.0115 10.0346 10.0498 10.0604
> 10.0965 10.1194 10.1268 10.1535 10.1814 10.1899 10.2318 10.2636
> 10.2876 10.3396 10.3945 10.4323 10.4980 10.5861 10.6295 10.6800
> 11.4856 12.7291 12.9304 13.6379 13.8050 14.0260 14.1594 14.3288
> 14.4686 14.6194
>
> the Fermi energy is 7.5012 ev
>
> ! total energy = -7085.16398555 Ry
> Harris-Foulkes estimate = -7085.16398586 Ry
> estimated scf accuracy < 9.3E-09 Ry
>
> The total energy is the sum of the following terms:
>
> one-electron contribution = -5053.67689612 Ry
> hartree contribution = 2784.75257815 Ry
> xc contribution = -949.37013145 Ry
> ewald contribution = -3868.73345437 Ry
> Dispersion Correction = -0.99120707 Ry
> Hubbard energy = 2.84880267 Ry
> smearing contrib. (-TS) = 0.00632264 Ry
>
> total magnetization = 4.93 Bohr mag/cell
> absolute magnetization = 106.78 Bohr mag/cell
>
> convergence has been achieved in 29 iterations
>
>
>
>
>
>
>
>
>
>
>
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
>
>
>
> Best,
>
> Shaofeng
>
>
>
> --------------------------------------
> Shaofeng Wang, Ph.D of Geochemistry
> Environmental Molecular Science Group
> Institute of Applied Ecology, Chinese Academy of Sciences
> Shenyang, 110016, China
> wangshaofeng at iae.ac.cn
> www.iae.cas.cn
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
>
> --
>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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