<div dir="ltr"><div>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.<br><br></div>Paolo<br>
</div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Nov 11, 2016 at 9:15 AM, Shaofeng Wang <span dir="ltr"><<a href="mailto:wangshaofeng@iae.ac.cn" target="_blank">wangshaofeng@iae.ac.cn</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org</a>",<br>
in publications or presentations arising from this work. More details<br>
at<br>
<a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>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>
------------------------------<wbr>-------<br>
Parameters for Dispersion Correction:<br>
------------------------------<wbr>-------<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>
------------------------------<wbr>--------<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" rel="noreferrer" target="_blank">www.iae.cas.cn</a><br>
<br>
<br>
______________________________<wbr>_________________<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" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>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<br><br></div></div></div></div></div>
</div>