<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:"Yu Gothic";
panose-1:2 11 4 0 0 0 0 0 0 0;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:"MS PGothic";
panose-1:2 11 6 0 7 2 5 8 2 4;}
@font-face
{font-family:"Yu Gothic";
panose-1:2 11 4 0 0 0 0 0 0 0;}
@font-face
{font-family:"MS PGothic";}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0mm;
margin-bottom:.0001pt;
text-align:justify;
text-justify:inter-ideograph;
font-size:10.5pt;
font-family:"游ゴシック",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:#954F72;
text-decoration:underline;}
.MsoChpDefault
{mso-style-type:export-only;}
/* Page Definitions */
@page WordSection1
{size:612.0pt 792.0pt;
margin:99.25pt 30.0mm 30.0mm 30.0mm;}
div.WordSection1
{page:WordSection1;}
--></style></head><body lang=JA link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span lang=EN-US>Dear Paolo Giannozzi and Shaofeng Wang,</span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>I think this error occurs in subroutine dprojdtau_gamma (PW/src/force_hub.f90).</span></p><p class=MsoNormal><span lang=EN-US>At the line 557, DGEMM is called:</span></p><p class=MsoNormal><i><span lang=EN-US> CALL DGEMM('T','N',ldim, nbnd, 2*npw, 2.0_dp, &<o:p></o:p></span></i></p><p class=MsoNormal><i><span lang=EN-US> dwfc, 2*npwx, spsi, 2*npwx, 0.0_dp,&<o:p></o:p></span></i></p><p class=MsoNormal><i><span lang=EN-US> dproj0, ldim)<o:p></o:p></span></i></p><p class=MsoNormal><span lang=EN-US>However, parameters ‘dwfc’ and ‘spsi’ is not real number but complex number.</span></p><p class=MsoNormal><span lang=EN-US>It seems this is the reason of the error.</span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'>Regards,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'>Satomichi Nishihara<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'><o:p> </o:p></span></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0mm 0mm 0mm'><p class=MsoNormal style='border:none;padding:0mm'><b>差出人<span lang=EN-US>: </span></b><span lang=EN-US><a href="mailto:p.giannozzi@gmail.com">Paolo Giannozzi</a><br></span><b>送信日時<span lang=EN-US>: </span></b><span lang=EN-US>2016</span>年<span lang=EN-US>11</span>月<span lang=EN-US>14</span>日<span lang=EN-US> 2:52<br></span><b>宛先<span lang=EN-US>: </span></b><span lang=EN-US><a href="mailto:wangshaofeng@iae.ac.cn">Shaofeng Wang</a>; <a href="mailto:pw_forum@pwscf.org">PWSCF Forum</a><br></span><b>件名<span lang=EN-US>: </span></b><span lang=EN-US>Re: [Pw_forum] an abnormal error</span></p></div><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'><o:p> </o:p></span></p><div><div><p class=MsoNormal align=left style='margin-bottom:12.0pt;text-align:left'><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'>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.</span><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'><o:p></o:p></span></p></div><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'>Paolo<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'><o:p> </o:p></span></p><div><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'>On Fri, Nov 11, 2016 at 9:15 AM, Shaofeng Wang <<a href="mailto:wangshaofeng@iae.ac.cn" target="_blank">wangshaofeng@iae.ac.cn</a>> wrote:<o:p></o:p></span></p><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0mm 0mm 0mm 6.0pt;margin-left:4.8pt;margin-right:0mm'><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'>Dear expert,<br><br>I met an error "MKL ERROR: Parameter 10 was incorrect on entry to DGEMM ."<br>when I trying to optimize a lepidocrocite structure. Even though, the<br>program did not stop and still run correctly, but this error showed at every<br>scf cycle. The following is my input and output file. Could anyone help me<br>to see what has happened?<br><br>&CONTROL<br> calculation = 'relax' ,<br> outdir = './tmp' ,<br> pseudo_dir = '../pseudo/ncpp' ,<br> prefix = 'vc' ,<br> etot_conv_thr = 1.0D-4 ,<br> forc_conv_thr = 1.0d-3 ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br> nstep = 150 ,<br>/<br>&SYSTEM<br> ibrav = 0,<br> celldm(1) = 1.889726,<br> nat = 94,<br> ntyp = 5,<br> ecutwfc = 70 ,<br>! ecutrho = 400 ,<br> input_dft = pw91 ,<br> vdw_corr = 'DFT-D' ,<br> occupations = 'smearing',<br> smearing = 'mp',<br> degauss = 0.02,<br> nspin = 2 ,<br> starting_magnetization(1) = 0.5 ,<br> starting_magnetization(2) = -0.5 ,<br>! tot_magnetization = 0 ,<br> lda_plus_u=.true. Hubbard_U(1)=5, Hubbard_U(2)=5,<br>/<br>&ELECTRONS<br> electron_maxstep = 100,<br> conv_thr = 1.0d-8 ,<br> mixing_beta = 0.3 ,<br>/<br>&IONS<br> ion_dynamics = 'bfgs' ,<br>/<br>&CELL<br> cell_dynamics = 'bfgs' ,<br> cell_dofree = xyz ,<br>/<br>ATOMIC_SPECIES<br> Fe 55.845 Fe_00LDA_OP.ncpp ! Fe_00PBE_OP.ncpp !<br> Fe1 55.845 Fe_00LDA_OP.ncpp ! Fe_00PBE_OP.ncpp !<br> O 15.99940 O_00PBE.ncpp ! O_00LDA_OP.ncpp !<br> H 1.00794 H.pbe-hgh.UPF ! H_00LDA_OP.ncpp ! H.pz-vbc.UPF !<br>H.pz-hgh.UPF !<br> As 74.92160 As.pz-hgh.UPF ! As.pbe-hgh.UPF ! As_lda.ncpp !<br>CELL_PARAMETERS (alat= 1.88972600)<br> 12.368930000000004 0.000000000000000 0.000000000000000<br> 0.000000000000000 7.823999999999999 0.000000000000000<br> 0.000000000000000 0.000000000000000 9.262440000000003<br><br>ATOMIC_POSITIONS (crystal)<br> H 0.0151640000000000 0.4738560000000008 0.1665000000000002<br> H 0.4840120000000009 0.0265040000000001 0.0002243333333333<br> H 0.9845150000000018 0.2240600000000000 0.1666423333333336<br> H 0.0151640000000000 0.9738560000000009 0.1665000000000002<br> H 0.4840120000000009 0.5265040000000001 0.0002243333333333<br> H 0.5158370000000003 0.7766940000000006 0.3330460000000002<br> H 0.9845150000000018 0.7240600000000000 0.1666423333333336<br> H 0.0151640000000000 0.4738560000000008 0.4998333333333336<br> H 0.4840120000000009 0.0265040000000001 0.3335576666666668<br> H 0.9845150000000018 0.2240600000000000 0.4999756666666670<br> H 0.0151640000000000 0.9738560000000009 0.4998333333333336<br> H 0.4840120000000009 0.5265040000000001 0.3335576666666668<br> H 0.5158370000000003 0.7766940000000006 0.6663793333333337<br> H 0.9845150000000018 0.7240600000000000 0.4999756666666670<br> H 0.0151640000000000 0.4738560000000008 0.8331666666666672<br> H 0.4840120000000009 0.0265040000000001 0.6668910000000002<br> H 0.5158370000000003 0.2766940000000007 0.9997126666666671<br> H 0.9845150000000018 0.2240600000000000 0.8333090000000004<br> H 0.0151640000000000 0.9738560000000009 0.8331666666666672<br> H 0.4840120000000009 0.5265040000000001 0.6668910000000002<br> H 0.5158370000000003 0.7766940000000006 0.9997126666666671<br> H 0.9845150000000018 0.7240600000000000 0.8333090000000004<br> O 0.2097940000000006 0.1255450000000000 0.0000370000000000<br> O 0.4317220000000011 0.1261805000000004 0.0001056666666666<br> O 0.7112330000000000 0.1245665000000006 0.1664996666666668<br> O 0.9325770000000020 0.1236255000000004 0.1666353333333334<br> O 0.7902350000000022 0.3752430000000010 0.3331590000000004<br> O 0.6108676311362189 0.3923812510369004 0.3664960629839341<br> O 0.2887220000000009 0.3748540000000010 0.1666983333333335<br> O 0.0671390000000002 0.3735600000000011 0.1665803333333334<br> O 0.2097940000000006 0.6255450000000000 0.0000370000000000<br> O 0.4317220000000011 0.6261805000000006 0.0001056666666666<br> O 0.7112330000000000 0.6245665000000008 0.1664996666666668<br> O 0.9325770000000020 0.6236255000000006 0.1666353333333334<br> O 0.7902350000000022 0.8752430000000011 0.3331590000000004<br> O 0.5681570000000016 0.8762365000000006 0.3331353333333336<br> O 0.2887220000000009 0.8748540000000011 0.1666983333333335<br> O 0.0671390000000002 0.8735600000000012 0.1665803333333334<br> O 0.2097940000000006 0.1255450000000000 0.3333703333333334<br> O 0.4317220000000011 0.1261805000000004 0.3334390000000001<br> O 0.7112330000000000 0.1245665000000006 0.4998330000000003<br> O 0.9325770000000020 0.1236255000000004 0.4999686666666670<br> O 0.7902350000000022 0.3752430000000010 0.6664923333333338<br> O 0.6066537996602838 0.3679112890129118 0.6208237138383496<br> O 0.2887220000000009 0.3748540000000010 0.5000316666666670<br> O 0.0671390000000002 0.3735600000000011 0.4999136666666668<br> O 0.2097940000000006 0.6255450000000000 0.3333703333333334<br> O 0.4317220000000011 0.6261805000000006 0.3334390000000001<br> O 0.7112330000000000 0.6245665000000008 0.4998330000000003<br> O 0.9325770000000020 0.6236255000000006 0.4999686666666670<br> O 0.7902350000000022 0.8752430000000011 0.6664923333333338<br> O 0.5681570000000016 0.8762365000000006 0.6664686666666670<br> O 0.2887220000000009 0.8748540000000011 0.5000316666666670<br> O 0.0671390000000002 0.8735600000000012 0.4999136666666668<br>...............<br>Fe 0.6746790000000003 0.8745660000000006 0.4998173333333336<br>Fe1 0.8268580000000024 0.1250805000000003 0.9997880000000007<br>Fe 0.3257760000000003 0.1250645000000000 0.8334123333333336<br>Fe1 0.1735250000000001 0.3755685000000005 0.9999753333333339<br>Fe 0.6746790000000003 0.3745660000000005 0.8331506666666670<br>Fe1 0.8268580000000024 0.6250805000000003 0.9997880000000007<br>Fe 0.3257760000000003 0.6250645000000000 0.8334123333333336<br>Fe1 0.1735250000000001 0.8755685000000006 0.9999753333333339<br>Fe 0.6746790000000003 0.8745660000000006 0.8331506666666670<br>As 0.7077822966962698 0.4210551096941716 0.4959948415593733<br>K_POINTS gamma<br><br>The output is<br> Program PWSCF v.6.0 (svn rev. 13079) starts on 11Nov2016 at 15:51:19<br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",<br> in publications or presentations arising from this work. More details<br>at<br> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 12 processors<br> R & G space division: proc/nbgrp/npool/nimage = 12<br> Waiting for input...<br> Reading input from standard input<br>Warning: card &CELL ignored<br>Warning: card CELL_DYNAMICS = 'BFGS' , ignored<br>Warning: card CELL_DOFREE = XYZ , ignored<br>Warning: card / ignored<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br><br> IMPORTANT: XC functional enforced from input :<br> Exchange-correlation = PW91 ( 1 4 2 2 0 0)<br> Any further DFT definition will be discarded<br> Please, verify this is what you really want<br><br><br> -------------------------------------<br> Parameters for Dispersion Correction:<br> -------------------------------------<br> atom VdW radius C_6<br><br> Fe 2.952 374.666<br> Fe1 2.952 374.666<br> O 2.536 24.284<br> H 1.892 4.857<br> As 3.326 567.896<br><br> gamma-point specific algorithms are used<br><br> Subspace diagonalization in iterative solution of the eigenvalue<br>problem:<br> one sub-group per band group will be used<br> scalapack distributed-memory algorithm (size of sub-group: 2* 2<br>procs)<br><br><br> Parallelization info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Min 641 641 160 39886 39886 4992<br> Max 644 644 162 39896 39896 4998<br> Sum 7711 7711 1925 478687 478687 59919<br><br><br><br> bravais-lattice index = 0<br> lattice parameter (alat) = 1.8897 a.u.<br> unit-cell volume = 6048.9904 (a.u.)^3<br> number of atoms/cell = 94<br> number of atomic types = 5<br> number of electrons = 683.00<br> number of Kohn-Sham states= 410<br> kinetic-energy cutoff = 70.0000 Ry<br> charge density cutoff = 280.0000 Ry<br> convergence threshold = 1.0E-08<br> mixing beta = 0.3000<br> number of iterations used = 8 plain mixing<br> Exchange-correlation = PW91 ( 1 4 2 2 0 0)<br> nstep = 150<br><br><br> celldm(1)= 1.889726 celldm(2)= 0.000000 celldm(3)= 0.000000<br> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br><br> crystal axes: (cart. coord. in units of alat)<br> a(1) = ( 12.368930 0.000000 0.000000 )<br> a(2) = ( 0.000000 7.824000 0.000000 )<br> a(3) = ( 0.000000 0.000000 9.262440 )<br><br> reciprocal axes: (cart. coord. in units 2 pi/alat)<br> b(1) = ( 0.080848 0.000000 0.000000 )<br> b(2) = ( 0.000000 0.127812 0.000000 )<br> b(3) = ( 0.000000 0.000000 0.107963 )<br><br><br><br> atomic species valence mass pseudopotential<br> Fe 16.00 55.84500 Fe( 1.00)<br> Fe1 16.00 55.84500 Fe( 1.00)<br> O 6.00 15.99940 O ( 1.00)<br> H 1.00 1.00794 H( 1.00)<br> As 5.00 74.92160 As( 1.00)<br><br> Starting magnetic structure<br> atomic species magnetization<br> Fe 0.500<br> Fe1 -0.500<br> O 0.000<br> H 0.000<br> As 0.000<br><br><br> Simplified LDA+U calculation (l_max = 2) with parameters (eV):<br> atomic species L U alpha J0 beta<br> Fe 2 5.0000 0.0000 0.0000 0.0000<br> Fe1 2 5.0000 0.0000 0.0000 0.0000<br><br><br><br> No symmetry found<br><br><br><br> Cartesian axes<br><br> site n. atom positions (alat units)<br> 1 H tau( 1) = ( 0.1875625 3.7074493<br> 1.5421963 )<br> 2 H tau( 2) = ( 5.9867105 0.2073673<br> 0.0020779 )<br> 3 H tau( 3) = ( 12.1773971 1.7530454<br> 1.5435146 )<br> 4 H tau( 4) = ( 0.1875625 7.6194493<br> 1.5421963 )<br> 5 H tau( 5) = ( 5.9867105 4.1193673<br> 0.0020779 )<br> 6 H tau( 6) = ( 6.3803517 6.0768539<br> 3.0848186 )<br> 7 H tau( 7) = ( 12.1773971 5.6650454<br> 1.5435146 )<br> 8 H tau( 8) = ( 0.1875625 3.7074493<br> 4.6296763 )<br> 9 H tau( 9) = ( 5.9867105 0.2073673<br> 3.0895579 )<br> 10 H tau( 10) = ( 12.1773971 1.7530454<br> 4.6309946 )<br> 11 H tau( 11) = ( 0.1875625 7.6194493<br> 4.6296763 )<br> 12 H tau( 12) = ( 5.9867105 4.1193673<br> 3.0895579 )<br> 13 H tau( 13) = ( 6.3803517 6.0768539<br> 6.1722986 )<br> 14 H tau( 14) = ( 12.1773971 5.6650454<br> 4.6309946 )<br> 15 H tau( 15) = ( 0.1875625 3.7074493<br> 7.7171563 )<br> 16 H tau( 16) = ( 5.9867105 0.2073673<br> 6.1770379 )<br> 17 H tau( 17) = ( 6.3803517 2.1648539<br> 9.2597786 )<br> 18 H tau( 18) = ( 12.1773971 1.7530454<br> 7.7184746 )<br> 19 H tau( 19) = ( 0.1875625 7.6194493<br> 7.7171563 )<br> 20 H tau( 20) = ( 5.9867105 4.1193673<br> 6.1770379 )<br> 21 H tau( 21) = ( 6.3803517 6.0768539<br> 9.2597786 )<br> 22 H tau( 22) = ( 12.1773971 5.6650454<br> 7.7184746 )<br> 23 O tau( 23) = ( 2.5949273 0.9822641<br> 0.0003427 )<br> 24 O tau( 24) = ( 5.3399392 0.9872362<br> 0.0009787 )<br> 25 O tau( 25) = ( 8.7971912 0.9746083<br> 1.5421932 )<br> 26 O tau( 26) = ( 11.5349796 0.9672459<br> 1.5434498 )<br> 27 O tau( 27) = ( 9.7743614 2.9359012<br> 3.0858652 )<br> 28 O tau( 28) = ( 7.5557790 3.0699909<br> 3.3946478 )<br> 29 O tau( 29) = ( 3.5711822 2.9328577<br> 1.5440333 )<br> 30 O tau( 30) = ( 0.8304376 2.9227334<br> 1.5429403 )<br> 31 O tau( 31) = ( 2.5949273 4.8942641<br> 0.0003427 )<br> 32 O tau( 32) = ( 5.3399392 4.8992362<br> 0.0009787 )<br> 33 O tau( 33) = ( 8.7971912 4.8866083<br> 1.5421932 )<br> 34 O tau( 34) = ( 11.5349796 4.8792459<br> 1.5434498 )<br> 35 O tau( 35) = ( 9.7743614 6.8479012<br> 3.0858652 )<br> 36 O tau( 36) = ( 7.0274942 6.8556744<br> 3.0856460 )<br> 37 O tau( 37) = ( 3.5711822 6.8448577<br> 1.5440333 )<br> 38 O tau( 38) = ( 0.8304376 6.8347334<br> 1.5429403 )<br> 39 O tau( 39) = ( 2.5949273 0.9822641<br> 3.0878227 )<br> 40 O tau( 40) = ( 5.3399392 0.9872362<br> 3.0884587 )<br> 41 O tau( 41) = ( 8.7971912 0.9746083<br> 4.6296732 )<br> 42 O tau( 42) = ( 11.5349796 0.9672459<br> 4.6309298 )<br> 43 O tau( 43) = ( 9.7743614 2.9359012<br> 6.1733452 )<br> 44 O tau( 44) = ( 7.5036584 2.8785379<br> 5.7503424 )<br> 45 O tau( 45) = ( 3.5711822 2.9328577<br> 4.6315133 )<br> 46 O tau( 46) = ( 0.8304376 2.9227334<br> 4.6304203 )<br> 47 O tau( 47) = ( 2.5949273 4.8942641<br> 3.0878227 )<br> 48 O tau( 48) = ( 5.3399392 4.8992362<br> 3.0884587 )<br> 49 O tau( 49) = ( 8.7971912 4.8866083<br> 4.6296732 )<br> 50 O tau( 50) = ( 11.5349796 4.8792459<br> 4.6309298 )<br> 51 O tau( 51) = ( 9.7743614 6.8479012<br> 6.1733452 )<br> 52 O tau( 52) = ( 7.0274942 6.8556744<br> 6.1731260 )<br> 53 O tau( 53) = ( 3.5711822 6.8448577<br> 4.6315133 )<br> 54 O tau( 54) = ( 0.8304376 6.8347334<br> 4.6304203 )<br> 55 O tau( 55) = ( 2.5949273 0.9822641<br> 6.1753027 )<br> 56 O tau( 56) = ( 5.3399392 0.9872362<br> 6.1759387 )<br> 57 O tau( 57) = ( 8.7971912 0.9746083<br> 7.7171532 )<br> 58 O tau( 58) = ( 11.5349796 0.9672459<br> 7.7184098 )<br> 59 O tau( 59) = ( 9.7743614 2.9359012<br> 9.2608252 )<br> 60 O tau( 60) = ( 7.0274942 2.9436744<br> 9.2606060 )<br> 61 O tau( 61) = ( 3.5711822 2.9328577<br> 7.7189933 )<br> 62 O tau( 62) = ( 0.8304376 2.9227334<br> 7.7179003 )<br> 63 O tau( 63) = ( 2.5949273 4.8942641<br> 6.1753027 )<br> 64 O tau( 64) = ( 5.3399392 4.8992362<br> 6.1759387 )<br> 65 O tau( 65) = ( 8.7971912 4.8866083<br> 7.7171532 )<br> 66 O tau( 66) = ( 11.5349796 4.8792459<br> 7.7184098 )<br> 67 O tau( 67) = ( 9.7743614 6.8479012<br> 9.2608252 )<br> 68 O tau( 68) = ( 7.0274942 6.8556744<br> 9.2606060 )<br> 69 O tau( 69) = ( 3.5711822 6.8448577<br> 7.7189933 )<br> 70 O tau( 70) = ( 0.8304376 6.8347334<br> 7.7179003 )<br> 71 Fe tau( 71) = ( 10.2273487 0.9786298<br> 3.0855164 )<br> 72 Fe1 tau( 72) = ( 4.0295005 0.9785046<br> 1.5444717 )<br> 73 Fe tau( 73) = ( 2.1463186 2.9384479<br> 3.0872515 )<br> 74 Fe1 tau( 74) = ( 8.3450573 2.9306044<br> 1.5420481 )<br> 75 Fe tau( 75) = ( 10.2273487 4.8906298<br> 3.0855164 )<br> 76 Fe1 tau( 76) = ( 4.0295005 4.8905046<br> 1.5444717 )<br> 77 Fe tau( 77) = ( 2.1463186 6.8504479<br> 3.0872515 )<br> 78 Fe1 tau( 78) = ( 8.3450573 6.8426044<br> 1.5420481 )<br> 79 Fe tau( 79) = ( 10.2273487 0.9786298<br> 6.1729964 )<br> 80 Fe1 tau( 80) = ( 4.0295005 0.9785046<br> 4.6319517 )<br> 81 Fe tau( 81) = ( 2.1463186 2.9384479<br> 6.1747315 )<br> 82 Fe1 tau( 82) = ( 10.2273487 4.8906298<br> 6.1729964 )<br> 83 Fe tau( 83) = ( 4.0295005 4.8905046<br> 4.6319517 )<br> 84 Fe1 tau( 84) = ( 2.1463186 6.8504479<br> 6.1747315 )<br> 85 Fe tau( 85) = ( 8.3450573 6.8426044<br> 4.6295281 )<br> 86 Fe1 tau( 86) = ( 10.2273487 0.9786298<br> 9.2604764 )<br> 87 Fe tau( 87) = ( 4.0295005 0.9785046<br> 7.7194317 )<br> 88 Fe1 tau( 88) = ( 2.1463186 2.9384479<br> 9.2622115 )<br> 89 Fe tau( 89) = ( 8.3450573 2.9306044<br> 7.7170081 )<br> 90 Fe1 tau( 90) = ( 10.2273487 4.8906298<br> 9.2604764 )<br> 91 Fe tau( 91) = ( 4.0295005 4.8905046<br> 7.7194317 )<br> 92 Fe1 tau( 92) = ( 2.1463186 6.8504479<br> 9.2622115 )<br> 93 Fe tau( 93) = ( 8.3450573 6.8426044<br> 7.7170081 )<br> 94 As tau( 94) = ( 8.7545097 3.2943352<br> 4.5941225 )<br><br> number of k points= 1 Methfessel-Paxton smearing, width (Ry)=<br>0.0200<br> cart. coord. in units 2pi/alat<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000<br><br> Dense grid: 239344 G-vectors FFT dimensions: ( 125, 80, 96)<br><br> Estimated max dynamical RAM per process > 161.68Mb<br><br> Estimated total allocated dynamical RAM > 1940.12Mb<br> Generating pointlists ...<br> new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 1<br> new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 2<br> new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 3<br> new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 4<br> new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 5<br><br> Initial potential from superposition of free atoms<br><br> starting charge 635.99972, renormalised to 683.00000<br> Number of +U iterations with fixed ns = 0<br> Starting occupations:<br>--- enter write_ns ---<br>LDA+U parameters:<br>U( 1) = 5.00000000<br>alpha( 1) = 0.00000000<br>U( 2) = 5.00000000<br>....................<br><br><br><br>0.943 -0.009 0.001 -0.004 0.001<br>-0.009 0.958 0.001 -0.009 0.000<br> 0.001 0.001 0.946 -0.002 0.000<br>-0.004 -0.009 -0.002 0.932 0.000<br> 0.001 0.000 0.000 0.000 0.953<br> spin 2<br> eigenvalues:<br> 0.026 0.027 0.030 0.085 0.086<br> eigenvectors:<br> 0.559 0.018 0.078 0.346 0.000<br> 0.000 0.000 0.000 0.000 0.999<br> 0.017 0.969 0.013 0.000 0.000<br> 0.291 0.009 0.045 0.654 0.000<br> 0.133 0.004 0.864 0.000 0.000<br> occupations:<br> 0.047 0.000 0.000 0.028 0.001<br> 0.000 0.086 0.001 0.000 0.000<br> 0.000 0.001 0.027 0.000 0.000<br> 0.028 0.000 0.000 0.065 0.000<br> 0.001 0.000 0.000 0.000 0.029<br>atomic mag. moment = 4.477510<br>N of occupied +U levels = 112.611038<br>--- exit write_ns ---<br><br> total cpu time spent up to now is 34.0 secs<br><br> total energy = -7068.43154138 Ry<br> Harris-Foulkes estimate = -7115.00280712 Ry<br> estimated scf accuracy < 121.70212063 Ry<br><br> total magnetization = 1.70 Bohr mag/cell<br> absolute magnetization = 107.49 Bohr mag/cell<br><br> iteration # 2 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 4.5<br><br> total cpu time spent up to now is 55.3 secs<br><br> total energy = -7072.71471679 Ry<br> Harris-Foulkes estimate = -7085.37420668 Ry<br> estimated scf accuracy < 47.91542590 Ry<br><br> total magnetization = -2.76 Bohr mag/cell<br> absolute magnetization = 104.21 Bohr mag/cell<br><br> iteration # 3 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 7.02E-03, avg # of iterations = 4.5<br><br> total cpu time spent up to now is 68.6 secs<br><br> total energy = -7066.24788223 Ry<br> Harris-Foulkes estimate = -7092.17327634 Ry<br> estimated scf accuracy < 239.18012931 Ry<br><br> total magnetization = -4.18 Bohr mag/cell<br> absolute magnetization = 79.89 Bohr mag/cell<br><br> iteration # 4 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 7.02E-03, avg # of iterations = 3.5<br><br> total cpu time spent up to now is 80.1 secs<br><br> total energy = -7079.10076803 Ry<br> Harris-Foulkes estimate = -7086.60938132 Ry<br> estimated scf accuracy < 71.74959017 Ry<br><br> total magnetization = 0.12 Bohr mag/cell<br> absolute magnetization = 100.81 Bohr mag/cell<br><br> iteration # 5 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 7.02E-03, avg # of iterations = 3.0<br><br> total cpu time spent up to now is 90.7 secs<br><br> total energy = -7083.86123332 Ry<br> Harris-Foulkes estimate = -7085.01672264 Ry<br> estimated scf accuracy < 6.72771422 Ry<br><br> total magnetization = 4.84 Bohr mag/cell<br> absolute magnetization = 110.44 Bohr mag/cell<br><br> iteration # 6 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 9.85E-04, avg # of iterations = 6.0<br><br> total cpu time spent up to now is 107.2 secs<br><br> total energy = -7084.50665628 Ry<br> Harris-Foulkes estimate = -7084.47878355 Ry<br> estimated scf accuracy < 1.99977621 Ry<br><br> total magnetization = 4.67 Bohr mag/cell<br> absolute magnetization = 107.59 Bohr mag/cell<br><br> iteration # 7 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 2.93E-04, avg # of iterations = 3.5<br><br> total cpu time spent up to now is 119.1 secs<br><br> total energy = -7084.59409710 Ry<br> Harris-Foulkes estimate = -7084.92314947 Ry<br> estimated scf accuracy < 4.54490680 Ry<br><br> total magnetization = 1.73 Bohr mag/cell<br> absolute magnetization = 105.64 Bohr mag/cell<br><br> iteration # 8 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 2.93E-04, avg # of iterations = 3.0<br><br> total cpu time spent up to now is 129.7 secs<br><br> total energy = -7084.99390279 Ry<br> Harris-Foulkes estimate = -7084.95654173 Ry<br> estimated scf accuracy < 0.55976201 Ry<br><br> total magnetization = 5.09 Bohr mag/cell<br> absolute magnetization = 107.02 Bohr mag/cell<br><br> iteration # 9 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 8.20E-05, avg # of iterations = 3.5<br><br> total cpu time spent up to now is 141.0 secs<br><br> total energy = -7085.10524491 Ry<br> Harris-Foulkes estimate = -7085.01995111 Ry<br> estimated scf accuracy < 0.23858404 Ry<br><br> total magnetization = 5.02 Bohr mag/cell<br> absolute magnetization = 106.77 Bohr mag/cell<br><br> iteration # 10 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 3.49E-05, avg # of iterations = 4.0<br><br> total cpu time spent up to now is 152.7 secs<br><br> total energy = -7085.14413492 Ry<br> Harris-Foulkes estimate = -7085.13041918 Ry<br> estimated scf accuracy < 0.06394377 Ry<br><br> total magnetization = 4.91 Bohr mag/cell<br> absolute magnetization = 106.75 Bohr mag/cell<br><br> iteration # 11 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 9.36E-06, avg # of iterations = 8.0<br><br> total cpu time spent up to now is 168.7 secs<br><br> total energy = -7085.15604888 Ry<br> Harris-Foulkes estimate = -7085.15083256 Ry<br> estimated scf accuracy < 0.02424419 Ry<br><br> total magnetization = 4.94 Bohr mag/cell<br> absolute magnetization = 106.77 Bohr mag/cell<br><br> iteration # 12 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 3.55E-06, avg # of iterations = 4.0<br><br> total cpu time spent up to now is 180.5 secs<br><br> total energy = -7085.16032753 Ry<br> Harris-Foulkes estimate = -7085.15916698 Ry<br> estimated scf accuracy < 0.01152866 Ry<br><br> total magnetization = 4.91 Bohr mag/cell<br> absolute magnetization = 106.76 Bohr mag/cell<br><br> iteration # 13 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.69E-06, avg # of iterations = 4.0<br><br> total cpu time spent up to now is 192.2 secs<br><br> total energy = -7085.16255976 Ry<br> Harris-Foulkes estimate = -7085.16212065 Ry<br> estimated scf accuracy < 0.00539513 Ry<br><br> total magnetization = 4.94 Bohr mag/cell<br> absolute magnetization = 106.83 Bohr mag/cell<br><br> iteration # 14 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 7.90E-07, avg # of iterations = 3.0<br><br> total cpu time spent up to now is 202.8 secs<br><br> total energy = -7085.16339835 Ry<br> Harris-Foulkes estimate = -7085.16332415 Ry<br> estimated scf accuracy < 0.00198389 Ry<br><br> total magnetization = 4.92 Bohr mag/cell<br> absolute magnetization = 106.79 Bohr mag/cell<br><br> iteration # 15 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 2.90E-07, avg # of iterations = 2.0<br><br> total cpu time spent up to now is 212.5 secs<br><br> total energy = -7085.16387928 Ry<br> Harris-Foulkes estimate = -7085.16363161 Ry<br> estimated scf accuracy < 0.00055735 Ry<br><br> total magnetization = 4.93 Bohr mag/cell<br> absolute magnetization = 106.79 Bohr mag/cell<br><br> iteration # 16 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 8.16E-08, avg # of iterations = 2.0<br><br> total cpu time spent up to now is 222.4 secs<br><br> total energy = -7085.16401376 Ry<br> Harris-Foulkes estimate = -7085.16399335 Ry<br> estimated scf accuracy < 0.00025799 Ry<br><br> total magnetization = 4.92 Bohr mag/cell<br> absolute magnetization = 106.79 Bohr mag/cell<br><br> iteration # 17 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 3.78E-08, avg # of iterations = 2.0<br><br> total cpu time spent up to now is 232.3 secs<br><br> total energy = -7085.16396494 Ry<br> Harris-Foulkes estimate = -7085.16404675 Ry<br> estimated scf accuracy < 0.00008559 Ry<br><br> total magnetization = 4.93 Bohr mag/cell<br> absolute magnetization = 106.79 Bohr mag/cell<br><br> iteration # 18 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.25E-08, avg # of iterations = 2.0<br><br> total cpu time spent up to now is 243.9 secs<br><br> total energy = -7085.16397259 Ry<br> Harris-Foulkes estimate = -7085.16399875 Ry<br> estimated scf accuracy < 0.00002734 Ry<br><br> total magnetization = 4.92 Bohr mag/cell<br> absolute magnetization = 106.78 Bohr mag/cell<br><br> iteration # 19 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 4.00E-09, avg # of iterations = 2.0<br><br> total cpu time spent up to now is 253.6 secs<br><br> total energy = -7085.16396086 Ry<br> Harris-Foulkes estimate = -7085.16397631 Ry<br> estimated scf accuracy < 0.00001122 Ry<br><br> total magnetization = 4.92 Bohr mag/cell<br> absolute magnetization = 106.78 Bohr mag/cell<br><br> iteration # 20 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.64E-09, avg # of iterations = 2.5<br><br> total cpu time spent up to now is 264.1 secs<br><br> total energy = -7085.16396766 Ry<br> Harris-Foulkes estimate = -7085.16396297 Ry<br> estimated scf accuracy < 0.00000553 Ry<br><br> total magnetization = 4.92 Bohr mag/cell<br> absolute magnetization = 106.78 Bohr mag/cell<br><br> iteration # 21 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 8.09E-10, avg # of iterations = 2.5<br><br> total cpu time spent up to now is 274.2 secs<br><br> total energy = -7085.16397199 Ry<br> Harris-Foulkes estimate = -7085.16396894 Ry<br> estimated scf accuracy < 0.00000240 Ry<br><br> total magnetization = 4.92 Bohr mag/cell<br> absolute magnetization = 106.78 Bohr mag/cell<br><br> iteration # 22 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 3.51E-10, avg # of iterations = 3.0<br><br> total cpu time spent up to now is 287.1 secs<br><br> total energy = -7085.16397997 Ry<br> Harris-Foulkes estimate = -7085.16397315 Ry<br> estimated scf accuracy < 0.00000074 Ry<br><br> total magnetization = 4.93 Bohr mag/cell<br> absolute magnetization = 106.78 Bohr mag/cell<br><br> iteration # 23 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.09E-10, avg # of iterations = 2.0<br><br> total cpu time spent up to now is 296.8 secs<br><br> total energy = -7085.16398438 Ry<br> Harris-Foulkes estimate = -7085.16398014 Ry<br> estimated scf accuracy < 0.00000048 Ry<br><br> total magnetization = 4.93 Bohr mag/cell<br> absolute magnetization = 106.78 Bohr mag/cell<br><br> iteration # 24 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 7.08E-11, avg # of iterations = 2.5<br><br> total cpu time spent up to now is 308.2 secs<br><br> total energy = -7085.16398573 Ry<br> Harris-Foulkes estimate = -7085.16398460 Ry<br> estimated scf accuracy < 0.00000015 Ry<br><br> total magnetization = 4.93 Bohr mag/cell<br> absolute magnetization = 106.78 Bohr mag/cell<br><br> iteration # 25 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 2.22E-11, avg # of iterations = 2.5<br><br> total cpu time spent up to now is 318.9 secs<br><br> total energy = -7085.16398673 Ry<br> Harris-Foulkes estimate = -7085.16398578 Ry<br> estimated scf accuracy < 0.00000010 Ry<br><br> total magnetization = 4.93 Bohr mag/cell<br> absolute magnetization = 106.78 Bohr mag/cell<br><br> iteration # 26 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.41E-11, avg # of iterations = 3.0<br><br> total cpu time spent up to now is 329.8 secs<br><br> total energy = -7085.16398657 Ry<br> Harris-Foulkes estimate = -7085.16398676 Ry<br> estimated scf accuracy < 0.00000004 Ry<br><br> total magnetization = 4.93 Bohr mag/cell<br> absolute magnetization = 106.78 Bohr mag/cell<br><br> iteration # 27 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 6.40E-12, avg # of iterations = 2.5<br><br> total cpu time spent up to now is 340.8 secs<br><br> total energy = -7085.16398619 Ry<br> Harris-Foulkes estimate = -7085.16398658 Ry<br> estimated scf accuracy < 0.00000002 Ry<br><br> total magnetization = 4.93 Bohr mag/cell<br> absolute magnetization = 106.78 Bohr mag/cell<br><br> iteration # 28 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 3.03E-12, avg # of iterations = 2.5<br><br> total cpu time spent up to now is 351.0 secs<br><br> total energy = -7085.16398585 Ry<br> Harris-Foulkes estimate = -7085.16398620 Ry<br> estimated scf accuracy < 0.00000001 Ry<br><br> total magnetization = 4.93 Bohr mag/cell<br> absolute magnetization = 106.78 Bohr mag/cell<br><br> iteration # 29 ecut= 70.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.86E-12, avg # of iterations = 2.5<br><br> Magnetic moment per site:<br> atom: 1 charge: 0.3840 magn: 0.0000 constr: 0.0000<br> atom: 2 charge: 0.3834 magn: 0.0001 constr: 0.0000<br> atom: 3 charge: 0.3816 magn: 0.0001 constr: 0.0000<br> atom: 4 charge: 0.3832 magn: 0.0001 constr: 0.0000<br> atom: 5 charge: 0.3831 magn: 0.0000 constr: 0.0000<br> atom: 6 charge: 0.3833 magn: 0.0001 constr: 0.0000<br> atom: 7 charge: 0.3806 magn: 0.0001 constr: 0.0000<br> atom: 8 charge: 0.3848 magn: 0.0027 constr: 0.0000<br> atom: 9 charge: 0.3849 magn: -0.0032 constr: 0.0000<br> atom: 10 charge: 0.3818 magn: 0.0030 constr: 0.0000<br> atom: 11 charge: 0.3833 magn: 0.0001 constr: 0.0000<br> atom: 12 charge: 0.3764 magn: 0.0000 constr: 0.0000<br> atom: 13 charge: 0.3834 magn: 0.0031 constr: 0.0000<br> atom: 14 charge: 0.3785 magn: 0.0001 constr: 0.0000<br> atom: 15 charge: 0.3839 magn: -0.0002 constr: 0.0000<br> atom: 16 charge: 0.3850 magn: 0.0001 constr: 0.0000<br> atom: 17 charge: 0.3815 magn: 0.0000 constr: 0.0000<br> atom: 18 charge: 0.3816 magn: 0.0000 constr: 0.0000<br> atom: 19 charge: 0.3831 magn: -0.0027 constr: 0.0000<br> atom: 20 charge: 0.3768 magn: 0.0029 constr: 0.0000<br> atom: 21 charge: 0.3829 magn: 0.0001 constr: 0.0000<br> atom: 22 charge: 0.3807 magn: -0.0029 constr: 0.0000<br> atom: 23 charge: 1.9148 magn: -0.0759 constr: 0.0000<br> atom: 24 charge: 1.9339 magn: -0.0015 constr: 0.0000<br> atom: 25 charge: 1.9137 magn: -0.0677 constr: 0.0000<br> atom: 26 charge: 1.9307 magn: 0.0007 constr: 0.0000<br> atom: 27 charge: 1.9297 magn: 0.0499 constr: 0.0000<br> atom: 28 charge: 1.9193 magn: -0.0558 constr: 0.0000<br> atom: 29 charge: 1.9144 magn: -0.0717 constr: 0.0000<br> atom: 30 charge: 1.9310 magn: 0.0006 constr: 0.0000<br> atom: 31 charge: 1.9147 magn: -0.0731 constr: 0.0000<br> atom: 32 charge: 1.9341 magn: 0.0007 constr: 0.0000<br> atom: 33 charge: 1.9144 magn: -0.0612 constr: 0.0000<br> atom: 34 charge: 1.9304 magn: 0.0078 constr: 0.0000<br> atom: 35 charge: 1.9147 magn: 0.0836 constr: 0.0000<br> atom: 36 charge: 1.9327 magn: 0.0006 constr: 0.0000<br> atom: 37 charge: 1.9145 magn: -0.0722 constr: 0.0000<br> atom: 38 charge: 1.9310 magn: -0.0012 constr: 0.0000<br> atom: 39 charge: 1.9137 magn: 0.0118 constr: 0.0000<br> atom: 40 charge: 1.9249 magn: -0.0837 constr: 0.0000<br> atom: 41 charge: 1.9030 magn: 0.1599 constr: 0.0000<br> atom: 42 charge: 1.9307 magn: 0.0674 constr: 0.0000<br> atom: 43 charge: 1.9243 magn: 0.0217 constr: 0.0000<br> atom: 44 charge: 1.9078 magn: 0.0728 constr: 0.0000<br> atom: 45 charge: 1.9125 magn: 0.0858 constr: 0.0000<br> atom: 46 charge: 1.9309 magn: 0.0617 constr: 0.0000<br> atom: 47 charge: 1.9141 magn: 0.0685 constr: 0.0000<br> atom: 48 charge: 1.9306 magn: -0.0009 constr: 0.0000<br> atom: 49 charge: 1.9609 magn: 0.0204 constr: 0.0000<br> atom: 50 charge: 1.9310 magn: 0.0029 constr: 0.0000<br> atom: 51 charge: 1.9133 magn: 0.0653 constr: 0.0000<br> atom: 52 charge: 1.9327 magn: 0.0701 constr: 0.0000<br> atom: 53 charge: 1.9129 magn: 0.0113 constr: 0.0000<br> atom: 54 charge: 1.9309 magn: 0.0031 constr: 0.0000<br> atom: 55 charge: 1.9132 magn: 0.0101 constr: 0.0000<br> atom: 56 charge: 1.9244 magn: 0.0074 constr: 0.0000<br> atom: 57 charge: 1.9134 magn: 0.0642 constr: 0.0000<br> atom: 58 charge: 1.9307 magn: -0.0013 constr: 0.0000<br> atom: 59 charge: 1.9159 magn: -0.0740 constr: 0.0000<br> atom: 60 charge: 1.9326 magn: -0.0003 constr: 0.0000<br> atom: 61 charge: 1.9137 magn: 0.0645 constr: 0.0000<br> atom: 62 charge: 1.9311 magn: -0.0027 constr: 0.0000<br> atom: 63 charge: 1.9130 magn: 0.0746 constr: 0.0000<br> atom: 64 charge: 1.9302 magn: 0.0610 constr: 0.0000<br> atom: 65 charge: 1.9135 magn: -0.0094 constr: 0.0000<br> atom: 66 charge: 1.9307 magn: -0.0707 constr: 0.0000<br> atom: 67 charge: 1.9154 magn: -0.0733 constr: 0.0000<br> atom: 68 charge: 1.9335 magn: 0.0006 constr: 0.0000<br> atom: 69 charge: 1.9135 magn: -0.0018 constr: 0.0000<br> atom: 70 charge: 1.9312 magn: -0.0620 constr: 0.0000<br> atom: 71 charge: 6.3246 magn: 1.4509 constr: 0.0000<br> atom: 72 charge: 6.3305 magn: -1.4671 constr: 0.0000<br> atom: 73 charge: 6.3261 magn: 1.4604 constr: 0.0000<br> atom: 74 charge: 6.3283 magn: -1.4426 constr: 0.0000<br> atom: 75 charge: 6.3262 magn: 1.4412 constr: 0.0000<br> atom: 76 charge: 6.3306 magn: -1.4654 constr: 0.0000<br> atom: 77 charge: 6.3261 magn: 1.4588 constr: 0.0000<br> atom: 78 charge: 6.3264 magn: -1.4652 constr: 0.0000<br> atom: 79 charge: 6.3247 magn: 1.4407 constr: 0.0000<br> atom: 80 charge: 6.3306 magn: -1.4527 constr: 0.0000<br> atom: 81 charge: 6.3276 magn: 1.4446 constr: 0.0000<br> atom: 82 charge: 6.3292 magn: -1.4308 constr: 0.0000<br> atom: 83 charge: 6.3302 magn: 1.4459 constr: 0.0000<br> atom: 84 charge: 6.3295 magn: -1.4458 constr: 0.0000<br> atom: 85 charge: 6.3256 magn: 1.4429 constr: 0.0000<br> atom: 86 charge: 6.3255 magn: -1.4635 constr: 0.0000<br> atom: 87 charge: 6.3282 magn: 1.4584 constr: 0.0000<br> atom: 88 charge: 6.3284 magn: -1.4656 constr: 0.0000<br> atom: 89 charge: 6.3258 magn: 1.4309 constr: 0.0000<br> atom: 90 charge: 6.3254 magn: -1.4653 constr: 0.0000<br> atom: 91 charge: 6.3282 magn: 1.4605 constr: 0.0000<br> atom: 92 charge: 6.3284 magn: -1.4669 constr: 0.0000<br> atom: 93 charge: 6.3242 magn: 1.4626 constr: 0.0000<br> atom: 94 charge: 0.0556 magn: 0.0002 constr: 0.0000<br><br> total cpu time spent up to now is 361.5 secs<br><br> End of self-consistent calculation<br>--- enter write_ns ---<br>LDA+U parameters:<br>U( 1) = 5.00000000<br>alpha( 1) = 0.00000000<br>U( 2) = 5.00000000<br>alpha( 2) = 0.00000000<br>atom 71 Tr[ns(na)] (up, down, total) = 4.99245 0.92760 5.92004<br> spin 1<br> eigenvalues:<br> 0.997 0.998 0.999 0.999 0.999<br> eigenvectors:<br> 0.238 0.002 0.017 0.082 0.661<br> 0.089 0.837 0.000 0.006 0.067<br> 0.009 0.046 0.004 0.804 0.137<br> 0.662 0.112 0.021 0.088 0.117<br> 0.002 0.003 0.958 0.020 0.017<br>.............<br><br>-0.003 0.010 0.078 -0.003 -0.004<br> 0.118 -0.002 -0.003 0.251 -0.001<br> 0.007 -0.003 -0.004 -0.001 0.090<br>atomic mag. moment = 4.083643<br>N of occupied +U levels = 136.091883<br>--- exit write_ns ---<br><br>------ SPIN UP ------------<br><br><br> k = 0.0000 0.0000 0.0000 ( 29960 PWs) bands (ev):<br><br> -81.4543 -81.0779 -81.0480 -81.0085 -80.8793 -80.8037 -80.7250 -80.7191<br> -80.6397 -80.5329 -80.4853 -80.4845 -76.7942 -76.5235 -76.4942 -76.4087<br> -76.2364 -76.2035 -76.1943 -76.1836 -76.0191 -75.9536 -75.6732 -49.9857<br> -49.8737 -49.8127 -49.5679 -49.5463 -49.5101 -49.4876 -49.4754 -49.4589<br> -49.4439 -49.4367 -49.3688 -49.3364 -49.3276 -49.2453 -49.2368 -49.2308<br> -49.2143 -49.1982 -49.1676 -49.1616 -49.1599 -49.1502 -49.1454 -49.1428<br> -49.1367 -49.0539 -48.9973 -48.9934 -48.9601 -48.9311 -48.9290 -48.8443<br> -48.8406 -48.8368 -48.8234 -44.9497 -44.8467 -44.8347 -44.6129 -44.5823<br> -44.5744 -44.5671 -44.5469 -44.5432 -44.4922 -44.4639 -44.4613 -44.3808<br> -44.3211 -44.2958 -44.2865 -44.2779 -44.2684 -44.2618 -44.2592 -44.2515<br> -44.2378 -44.2305 -44.1606 -44.1150 -44.0864 -44.0637 -44.0332 -44.0245<br> -43.9853 -43.7521 -43.7410 -43.7178 -14.8811 -12.5668 -12.4905 -12.3138<br> -12.2000 -12.1474 -12.0411 -12.0215 -11.9161 -11.8586 -11.6997 -11.5937<br> -11.5304 -11.5233 -11.4384 -11.4328 -11.3117 -11.2979 -11.2165 -11.1071<br> -10.8894 -10.7927 -10.7461 -10.6870 -10.6162 -10.5592 -10.4673 -10.3865<br> -10.3544 -10.2252 -10.1497 -10.1461 -10.1000 -9.9609 -9.9015 -9.8786<br> -9.8328 -9.8182 -9.7998 -9.7711 -9.6990 -9.6128 -9.5585 -9.5547<br> -9.5112 -9.4961 -9.2076 -8.9177 -3.7449 -1.9273 -1.7489 -1.6449<br> -1.5622 -1.4843 -1.4395 -1.3368 -1.3330 -1.2777 -1.1960 -1.1599<br> -1.1322 -1.1100 -1.0709 -1.0303 -1.0167 -0.9895 -0.9558 -0.9350<br> -0.9192 -0.8908 -0.8780 -0.8427 -0.8171 -0.8157 -0.7648 -0.7363<br> -0.7230 -0.6988 -0.6798 -0.6759 -0.6387 -0.6095 -0.5990 -0.5939<br> -0.5452 -0.4894 -0.4780 -0.4651 -0.4165 -0.3999 -0.3757 -0.3552<br> -0.3278 -0.3141 -0.3036 -0.2776 -0.2373 -0.2153 -0.1992 -0.1701<br> -0.1592 -0.1270 -0.0768 -0.0241 0.0291 0.0777 0.1224 0.2133<br> 0.2646 0.3232 0.3706 0.4179 0.5609 0.6071 0.7128 0.7379<br> 0.7856 0.8223 0.9119 0.9409 0.9826 1.0449 1.1265 1.1599<br> 1.1989 1.2694 1.3165 1.3461 1.4794 1.5609 1.6011 1.7642<br> 1.8470 1.8773 2.0559 2.0782 2.2092 2.2624 2.3101 2.3581<br> 2.4917 2.5094 2.5538 2.6130 2.6551 2.6851 2.8155 2.8543<br> 2.8811 2.9493 2.9836 3.0274 3.0714 3.1172 3.1369 3.1863<br> 3.2784 3.3376 3.3977 3.4807 3.5201 3.5658 3.6088 3.6489<br> 3.6757 3.7085 3.7236 3.7579 3.7949 3.8156 3.8381 3.8510<br> 3.9011 3.9766 4.0220 4.0818 4.1086 4.1211 4.1703 4.2044<br> 4.2428 4.2661 4.3258 4.3743 4.4167 4.4210 4.4560 4.4848<br> 4.5126 4.5269 4.5714 4.6305 4.6668 4.6930 4.7028 4.7261<br> 4.7849 4.7888 4.8215 4.8472 4.9219 4.9441 4.9522 4.9753<br> 4.9830 5.0512 5.0559 5.0746 5.1349 5.1548 5.1832 5.1926<br> 5.2440 5.2719 5.2799 5.2944 5.3383 5.3785 5.3951 5.4601<br> 5.4784 5.5499 5.5698 5.6336 5.7287 5.7427 5.7576 5.8488<br> 5.8696 5.9098 5.9815 6.0476 6.1373 6.1410 6.1722 6.2594<br> 6.3359 6.3895 6.4303 6.4599 6.5275 6.5968 6.6482 6.7306<br> 6.7627 6.8170 6.8512 7.0056 7.1295 7.2631 7.2824 7.3407<br> 8.9620 9.0499 9.0927 9.1760 9.2360 9.3012 9.3171 9.3380<br> 9.3717 9.3818 9.4591 9.4684 9.5455 9.5577 9.5792 9.6359<br> 9.6585 9.6710 9.6828 9.6928 9.6976 9.7108 9.7305 9.7591<br> 9.7924 9.8021 9.8229 9.8306 9.8538 9.8830 9.9465 9.9753<br> 9.9758 9.9944 10.0182 10.0709 10.0849 10.0932 10.1016 10.1200<br> 10.1542 10.1657 10.1731 10.2178 10.2335 10.3391 10.3543 10.4194<br> 10.4727 10.4769 10.4852 10.5218 10.5443 10.6358 10.6527 10.7756<br> 11.3671 12.6386 12.8873 13.5230 13.7098 13.9410 14.0815 14.2446<br> 14.3789 14.4333<br><br>------ SPIN DOWN ----------<br><br><br> k = 0.0000 0.0000 0.0000 ( 29960 PWs) bands (ev):<br><br> -81.2546 -81.0955 -81.0639 -80.9751 -80.8023 -80.7771 -80.7526 -80.6908<br> -80.5258 -80.5254 -80.1990 -76.9605 -76.5789 -76.4845 -76.4791 -76.3818<br> -76.2510 -76.1754 -76.1737 -76.1644 -76.0254 -75.9790 -75.9387 -49.8113<br> -49.6712 -49.5866 -49.5378 -49.5151 -49.5068 -49.4904 -49.4893 -49.4777<br> -49.4117 -49.4019 -49.3847 -49.2496 -49.2430 -49.2247 -49.2144 -49.2077<br> -49.1968 -49.1957 -49.1918 -49.1831 -49.1739 -49.1713 -49.0224 -48.9888<br> -48.9671 -48.9605 -48.9040 -48.8943 -48.8687 -48.6525 -48.6161 -48.5989<br> -45.1187 -45.0142 -44.9975 -44.7024 -44.6318 -44.6247 -44.6052 -44.5687<br> -44.5511 -44.5421 -44.5396 -44.5027 -44.4994 -44.4585 -44.4161 -44.3527<br> -44.3370 -44.3137 -44.3016 -44.2657 -44.2525 -44.2469 -44.2345 -44.2294<br> -44.2234 -44.2203 -44.1504 -44.1352 -44.1098 -44.0836 -44.0544 -44.0489<br> -44.0280 -44.0206 -44.0177 -43.9735 -14.7863 -12.4814 -12.3632 -12.2968<br> -12.2362 -12.1390 -11.9497 -11.9018 -11.7917 -11.6962 -11.6690 -11.6157<br> -11.5695 -11.5064 -11.4289 -11.3667 -11.3255 -11.2607 -11.1319 -11.0119<br> -10.8606 -10.8043 -10.7461 -10.7080 -10.5182 -10.4848 -10.4063 -10.3213<br> -10.3037 -10.2565 -10.2481 -10.2078 -10.1885 -10.0998 -10.0116 -9.9762<br> -9.9145 -9.8999 -9.7541 -9.7102 -9.6979 -9.6286 -9.5527 -9.5217<br> -9.3980 -9.2516 -9.0621 -8.7388 -3.3111 -1.7582 -1.4925 -1.4594<br> -1.3783 -1.2769 -1.2592 -1.2142 -1.2075 -1.1929 -1.1142 -1.1052<br> -1.0549 -1.0225 -0.9979 -0.9681 -0.9447 -0.9243 -0.9142 -0.8901<br> -0.8754 -0.8201 -0.7978 -0.7908 -0.7425 -0.7141 -0.6996 -0.6784<br> -0.6255 -0.6089 -0.6065 -0.5646 -0.5227 -0.5139 -0.4732 -0.4320<br> -0.4147 -0.4010 -0.3735 -0.3584 -0.3234 -0.2970 -0.2814 -0.2619<br> -0.2213 -0.1663 -0.1486 -0.1125 -0.0409 -0.0214 0.0384 0.1047<br> 0.1606 0.1833 0.2145 0.2493 0.3029 0.3602 0.4197 0.4940<br> 0.5353 0.6083 0.6378 0.7139 0.8105 0.8490 0.8736 0.8813<br> 0.9375 0.9828 1.0642 1.0837 1.1108 1.1846 1.2702 1.4219<br> 1.4933 1.6210 1.6692 1.8182 1.8880 1.9713 2.0445 2.2055<br> 2.2334 2.2937 2.3835 2.4733 2.5266 2.5585 2.5642 2.6196<br> 2.6758 2.7500 2.8096 2.8977 2.9439 2.9846 3.0234 3.0543<br> 3.0950 3.1647 3.2059 3.2283 3.2907 3.3790 3.3902 3.4619<br> 3.5323 3.5625 3.5899 3.6141 3.6554 3.6747 3.7124 3.7583<br> 3.7915 3.8168 3.8210 3.9022 3.9144 3.9836 4.0052 4.0329<br> 4.0689 4.1075 4.1489 4.2071 4.2262 4.2727 4.2931 4.3406<br> 4.3876 4.3976 4.4684 4.4868 4.5326 4.5744 4.6115 4.6243<br> 4.6402 4.6911 4.7150 4.7742 4.8096 4.8391 4.8631 4.8687<br> 4.8814 4.9331 4.9386 4.9653 5.0309 5.0517 5.0724 5.0947<br> 5.1171 5.1479 5.1726 5.1894 5.2267 5.2723 5.3123 5.3230<br> 5.3538 5.4044 5.4096 5.4389 5.4875 5.5237 5.5770 5.6330<br> 5.6565 5.6976 5.7882 5.8142 5.8847 5.9113 6.0419 6.1105<br> 6.1821 6.2411 6.2799 6.3414 6.3594 6.4339 6.4606 6.5376<br> 6.6057 6.6840 6.7166 6.8100 6.8842 6.9375 7.0230 7.1696<br> 7.2477 7.2712 7.3129 8.7311 8.7889 8.8100 8.9740 9.0612<br> 9.0763 9.1908 9.2321 9.2894 9.3090 9.3723 9.4370 9.4567<br> 9.4728 9.5079 9.5200 9.5298 9.5381 9.5721 9.6007 9.6131<br> 9.6426 9.6692 9.6763 9.6917 9.7057 9.7385 9.7490 9.7531<br> 9.7866 9.7969 9.8082 9.8258 9.8528 9.8735 9.8827 9.9166<br> 9.9343 9.9429 9.9605 9.9913 10.0115 10.0346 10.0498 10.0604<br> 10.0965 10.1194 10.1268 10.1535 10.1814 10.1899 10.2318 10.2636<br> 10.2876 10.3396 10.3945 10.4323 10.4980 10.5861 10.6295 10.6800<br> 11.4856 12.7291 12.9304 13.6379 13.8050 14.0260 14.1594 14.3288<br> 14.4686 14.6194<br><br> the Fermi energy is 7.5012 ev<br><br>! total energy = -7085.16398555 Ry<br> Harris-Foulkes estimate = -7085.16398586 Ry<br> estimated scf accuracy < 9.3E-09 Ry<br><br> The total energy is the sum of the following terms:<br><br> one-electron contribution = -5053.67689612 Ry<br> hartree contribution = 2784.75257815 Ry<br> xc contribution = -949.37013145 Ry<br> ewald contribution = -3868.73345437 Ry<br> Dispersion Correction = -0.99120707 Ry<br> Hubbard energy = 2.84880267 Ry<br> smearing contrib. (-TS) = 0.00632264 Ry<br><br> total magnetization = 4.93 Bohr mag/cell<br> absolute magnetization = 106.78 Bohr mag/cell<br><br> convergence has been achieved in 29 iterations<br><br><br><br><br><br><br><br><br><br><br><br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br>MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .<br><br><br><br>Best,<br><br>Shaofeng<br><br><br><br>--------------------------------------<br>Shaofeng Wang, Ph.D of Geochemistry<br>Environmental Molecular Science Group<br>Institute of Applied Ecology, Chinese Academy of Sciences<br>Shenyang, 110016, China<br><a href="mailto:wangshaofeng@iae.ac.cn">wangshaofeng@iae.ac.cn</a><br><a href="http://www.iae.cas.cn" target="_blank">www.iae.cas.cn</a><br><br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><o:p></o:p></span></p></blockquote></div><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'><br><br clear=all><br>-- <o:p></o:p></span></p></div><p class=MsoNormal style='margin-bottom:12.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri",sans-serif'><o:p> </o:p></span></p></div></body></html>