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