./iterations/neb0_image03_iter13_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:57:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76
29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.220- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.207672700 0.528234330 0.314024170
0.259636370 0.398078590 0.265190160
0.129439250 0.457016680 0.215281410
0.652522560 0.637589070 0.498656050
0.556010950 0.579908900 0.499977310
0.602585420 0.774686770 0.498523950
0.261603840 0.491256590 0.272236500
0.160986180 0.536725630 0.233021000
0.353088260 0.540462120 0.348315600
0.442195290 0.475934440 0.348935680
0.367433630 0.423346750 0.472682240
0.613057730 0.573765160 0.450749820
0.650169260 0.724229790 0.453797790
0.643327910 0.421140430 0.447134660
0.578453950 0.319688850 0.376725370
0.573297780 0.365619530 0.571615590
0.274193980 0.524351140 0.174425770
0.301605780 0.511516020 0.343141060
0.185501480 0.562542200 0.138751040
0.125653570 0.597877720 0.259969410
0.610690650 0.582045930 0.341069920
0.632763850 0.499025870 0.475029800
0.645908570 0.713466990 0.343310400
0.697779330 0.765597580 0.469470550
0.387816660 0.477544800 0.389912660
0.338302530 0.461140290 0.558102870
0.464101520 0.555669940 0.355028650
0.598013380 0.368950860 0.465329850
0.608539070 0.384388840 0.658671660
0.613461490 0.257036610 0.339416440
0.196069600 0.499622790 0.372506030
0.215520310 0.579065640 0.338193750
0.248674460 0.544470500 0.143653740
0.254485440 0.375089040 0.331025130
0.291354940 0.379047770 0.238428510
0.232866770 0.380966550 0.220495050
0.102923880 0.463210450 0.165226100
0.113902720 0.439269260 0.277467530
0.151849140 0.417213620 0.191667230
0.166993420 0.585647940 0.095564410
0.097262260 0.585517150 0.286020730
0.369458000 0.560429770 0.258429400
0.351935070 0.599300130 0.409332250
0.466261120 0.423606900 0.401611390
0.444353500 0.458633910 0.252230080
0.335954390 0.374180460 0.432423210
0.406899450 0.389087100 0.511981100
0.306687760 0.477633320 0.547163380
0.354303030 0.491545950 0.602097310
0.487079350 0.570630270 0.309270030
0.469939110 0.577872470 0.414912850
0.648388860 0.639125460 0.571734980
0.686585980 0.618819020 0.486196770
0.623051490 0.624382900 0.319261880
0.556111630 0.569967210 0.572101740
0.534034520 0.542892180 0.468145440
0.541529170 0.629830310 0.488996590
0.601818680 0.825114860 0.469120200
0.604629200 0.780213490 0.571468210
0.570513080 0.750533590 0.483326540
0.653887320 0.750876600 0.305346350
0.698120880 0.800642940 0.514081650
0.654876660 0.416076330 0.350386290
0.682526930 0.400758430 0.501935560
0.536670420 0.287738350 0.409600300
0.570276010 0.362590560 0.297154660
0.536138440 0.415012810 0.577990240
0.556141840 0.296187040 0.583471920
0.615121580 0.433009890 0.673640960
0.635580090 0.355284380 0.671825610
0.638078620 0.268101180 0.295178790
0.623009810 0.219266000 0.380646800
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.20767270 0.52823433 0.31402417
0.25963637 0.39807859 0.26519016
0.12943925 0.45701668 0.21528141
0.65252256 0.63758907 0.49865605
0.55601095 0.57990890 0.49997731
0.60258542 0.77468677 0.49852395
0.26160384 0.49125659 0.27223650
0.16098618 0.53672563 0.23302100
0.35308826 0.54046212 0.34831560
0.44219529 0.47593444 0.34893568
0.36743363 0.42334675 0.47268224
0.61305773 0.57376516 0.45074982
0.65016926 0.72422979 0.45379779
0.64332791 0.42114043 0.44713466
0.57845395 0.31968885 0.37672537
0.57329778 0.36561953 0.57161559
0.27419398 0.52435114 0.17442577
0.30160578 0.51151602 0.34314106
0.18550148 0.56254220 0.13875104
0.12565357 0.59787772 0.25996941
0.61069065 0.58204593 0.34106992
0.63276385 0.49902587 0.47502980
0.64590857 0.71346699 0.34331040
0.69777933 0.76559758 0.46947055
0.38781666 0.47754480 0.38991266
0.33830253 0.46114029 0.55810287
0.46410152 0.55566994 0.35502865
0.59801338 0.36895086 0.46532985
0.60853907 0.38438884 0.65867166
0.61346149 0.25703661 0.33941644
0.19606960 0.49962279 0.37250603
0.21552031 0.57906564 0.33819375
0.24867446 0.54447050 0.14365374
0.25448544 0.37508904 0.33102513
0.29135494 0.37904777 0.23842851
0.23286677 0.38096655 0.22049505
0.10292388 0.46321045 0.16522610
0.11390272 0.43926926 0.27746753
0.15184914 0.41721362 0.19166723
0.16699342 0.58564794 0.09556441
0.09726226 0.58551715 0.28602073
0.36945800 0.56042977 0.25842940
0.35193507 0.59930013 0.40933225
0.46626112 0.42360690 0.40161139
0.44435350 0.45863391 0.25223008
0.33595439 0.37418046 0.43242321
0.40689945 0.38908710 0.51198110
0.30668776 0.47763332 0.54716338
0.35430303 0.49154595 0.60209731
0.48707935 0.57063027 0.30927003
0.46993911 0.57787247 0.41491285
0.64838886 0.63912546 0.57173498
0.68658598 0.61881902 0.48619677
0.62305149 0.62438290 0.31926188
0.55611163 0.56996721 0.57210174
0.53403452 0.54289218 0.46814544
0.54152917 0.62983031 0.48899659
0.60181868 0.82511486 0.46912020
0.60462920 0.78021349 0.57146821
0.57051308 0.75053359 0.48332654
0.65388732 0.75087660 0.30534635
0.69812088 0.80064294 0.51408165
0.65487666 0.41607633 0.35038629
0.68252693 0.40075843 0.50193556
0.53667042 0.28773835 0.40960030
0.57027601 0.36259056 0.29715466
0.53613844 0.41501281 0.57799024
0.55614184 0.29618704 0.58347192
0.61512158 0.43300989 0.67364096
0.63558009 0.35528438 0.67182561
0.63807862 0.26810118 0.29517879
0.62300981 0.21926600 0.38064680
position of ions in cartesian coordinates (Angst):
6.23018100 10.56468660 4.71036255
7.78909110 7.96157180 3.97785240
3.88317750 9.14033360 3.22922115
19.57567680 12.75178140 7.47984075
16.68032850 11.59817800 7.49965965
18.07756260 15.49373540 7.47785925
7.84811520 9.82513180 4.08354750
4.82958540 10.73451260 3.49531500
10.59264780 10.80924240 5.22473400
13.26585870 9.51868880 5.23403520
11.02300890 8.46693500 7.09023360
18.39173190 11.47530320 6.76124730
19.50507780 14.48459580 6.80696685
19.29983730 8.42280860 6.70701990
17.35361850 6.39377700 5.65088055
17.19893340 7.31239060 8.57423385
8.22581940 10.48702280 2.61638655
9.04817340 10.23032040 5.14711590
5.56504440 11.25084400 2.08126560
3.76960710 11.95755440 3.89954115
18.32071950 11.64091860 5.11604880
18.98291550 9.98051740 7.12544700
19.37725710 14.26933980 5.14965600
20.93337990 15.31195160 7.04205825
11.63449980 9.55089600 5.84868990
10.14907590 9.22280580 8.37154305
13.92304560 11.11339880 5.32542975
17.94040140 7.37901720 6.97994775
18.25617210 7.68777680 9.88007490
18.40384470 5.14073220 5.09124660
5.88208800 9.99245580 5.58759045
6.46560930 11.58131280 5.07290625
7.46023380 10.88941000 2.15480610
7.63456320 7.50178080 4.96537695
8.74064820 7.58095540 3.57642765
6.98600310 7.61933100 3.30742575
3.08771640 9.26420900 2.47839150
3.41708160 8.78538520 4.16201295
4.55547420 8.34427240 2.87500845
5.00980260 11.71295880 1.43346615
2.91786780 11.71034300 4.29031095
11.08374000 11.20859540 3.87644100
10.55805210 11.98600260 6.13998375
13.98783360 8.47213800 6.02417085
13.33060500 9.17267820 3.78345120
10.07863170 7.48360920 6.48634815
12.20698350 7.78174200 7.67971650
9.20063280 9.55266640 8.20745070
10.62909090 9.83091900 9.03145965
14.61238050 11.41260540 4.63905045
14.09817330 11.55744940 6.22369275
19.45166580 12.78250920 8.57602470
20.59757940 12.37638040 7.29295155
18.69154470 12.48765800 4.78892820
16.68334890 11.39934420 8.58152610
16.02103560 10.85784360 7.02218160
16.24587510 12.59660620 7.33494885
18.05456040 16.50229720 7.03680300
18.13887600 15.60426980 8.57202315
17.11539240 15.01067180 7.24989810
19.61661960 15.01753200 4.58019525
20.94362640 16.01285880 7.71122475
19.64629980 8.32152660 5.25579435
20.47580790 8.01516860 7.52903340
16.10011260 5.75476700 6.14400450
17.10828030 7.25181120 4.45731990
16.08415320 8.30025620 8.66985360
16.68425520 5.92374080 8.75207880
18.45364740 8.66019780 10.10461440
19.06740270 7.10568760 10.07738415
19.14235860 5.36202360 4.42768185
18.69029430 4.38532000 5.70970200
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448837E+04 (-0.4419509E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -19712.51408104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85021796
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00197502
eigenvalues EBANDS = -1102.63693548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.83686658 eV
energy without entropy = 1448.83489156 energy(sigma->0) = 1448.83620824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224090E+04 (-0.1148303E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -19712.51408104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85021796
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03513404
eigenvalues EBANDS = -2326.75977960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.74718148 eV
energy without entropy = 224.71204744 energy(sigma->0) = 224.73547014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872012E+03 (-0.5835647E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -19712.51408104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85021796
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02600113
eigenvalues EBANDS = -2913.95185560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.45402743 eV
energy without entropy = -362.48002856 energy(sigma->0) = -362.46269447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7093031E+02 (-0.7069879E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -19712.51408104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85021796
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03930847
eigenvalues EBANDS = -2984.89547118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38433566 eV
energy without entropy = -433.42364413 energy(sigma->0) = -433.39743848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590693E+01 (-0.1587977E+01)
number of electron 183.9999984 magnetization
augmentation part 8.2854647 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -19712.51408104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85021796
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03951887
eigenvalues EBANDS = -2986.48637410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97502819 eV
energy without entropy = -435.01454706 energy(sigma->0) = -434.98820114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4592628E+02 (-0.1479236E+02)
number of electron 183.9999991 magnetization
augmentation part 6.3926450 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20141.06802077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14737185
PAW double counting = 10122.18368572 -9976.69141436
entropy T*S EENTRO = 0.05059303
eigenvalues EBANDS = -2532.19840666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04874765 eV
energy without entropy = -389.09934069 energy(sigma->0) = -389.06561200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3446091E+01 (-0.1363257E+01)
number of electron 183.9999990 magnetization
augmentation part 6.0996322 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
1.2881 1.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20284.09851189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35785269
PAW double counting = 15017.48160760 -14872.71154352
entropy T*S EENTRO = 0.02959373
eigenvalues EBANDS = -2393.18909860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60265645 eV
energy without entropy = -385.63225018 energy(sigma->0) = -385.61252103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1474204E+01 (-0.2007367E+00)
number of electron 183.9999990 magnetization
augmentation part 6.1957930 magnetization
Broyden mixing:
rms(total) = 0.43077E+00 rms(broyden)= 0.43070E+00
rms(prec ) = 0.45003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
2.2734 1.0742 1.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20357.07778998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32627621
PAW double counting = 17234.29360293 -17089.73230592
entropy T*S EENTRO = 0.04762668
eigenvalues EBANDS = -2322.51330639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12845293 eV
energy without entropy = -384.17607961 energy(sigma->0) = -384.14432849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5467172E+00 (-0.1204184E+00)
number of electron 183.9999989 magnetization
augmentation part 6.1676877 magnetization
Broyden mixing:
rms(total) = 0.11655E+00 rms(broyden)= 0.11642E+00
rms(prec ) = 0.13531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
2.3070 1.0515 0.9597 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20440.09277836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52373165
PAW double counting = 18921.68954080 -18777.43659210
entropy T*S EENTRO = 0.03052195
eigenvalues EBANDS = -2242.82360320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58173574 eV
energy without entropy = -383.61225769 energy(sigma->0) = -383.59190972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6543422E-01 (-0.1330657E-01)
number of electron 183.9999989 magnetization
augmentation part 6.1576382 magnetization
Broyden mixing:
rms(total) = 0.93282E-01 rms(broyden)= 0.93235E-01
rms(prec ) = 0.10999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
2.2538 1.2708 0.8708 1.0067 1.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20457.88030359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00475740
PAW double counting = 18994.48274764 -18850.20203803
entropy T*S EENTRO = 0.04360107
eigenvalues EBANDS = -2225.49250954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51630152 eV
energy without entropy = -383.55990260 energy(sigma->0) = -383.53083521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2504767E-01 (-0.1489146E-01)
number of electron 183.9999990 magnetization
augmentation part 6.1598009 magnetization
Broyden mixing:
rms(total) = 0.88153E-01 rms(broyden)= 0.87964E-01
rms(prec ) = 0.10342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
2.2512 1.4313 1.0325 1.0325 0.6452 0.6452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20471.64147862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21202128
PAW double counting = 18979.38130372 -18835.04084780
entropy T*S EENTRO = 0.05273036
eigenvalues EBANDS = -2211.98242632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49125385 eV
energy without entropy = -383.54398421 energy(sigma->0) = -383.50883064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2738802E-01 (-0.4214382E-02)
number of electron 183.9999989 magnetization
augmentation part 6.1558729 magnetization
Broyden mixing:
rms(total) = 0.45460E-01 rms(broyden)= 0.45383E-01
rms(prec ) = 0.60492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
2.0403 2.0403 1.1265 1.1265 0.8464 0.6063 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20481.43278543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42039314
PAW double counting = 18991.52550082 -18847.16350124
entropy T*S EENTRO = 0.05059704
eigenvalues EBANDS = -2202.39151368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46386583 eV
energy without entropy = -383.51446287 energy(sigma->0) = -383.48073151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1060643E-01 (-0.2190472E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1536077 magnetization
Broyden mixing:
rms(total) = 0.53446E-01 rms(broyden)= 0.53364E-01
rms(prec ) = 0.63948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
2.2567 2.2567 1.0761 1.0761 0.8507 0.8507 0.5326 0.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20497.63618383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68457879
PAW double counting = 18973.73398881 -18829.33113971
entropy T*S EENTRO = 0.04954476
eigenvalues EBANDS = -2186.48149175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45325940 eV
energy without entropy = -383.50280416 energy(sigma->0) = -383.46977432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5675974E-02 (-0.2432836E-02)
number of electron 183.9999989 magnetization
augmentation part 6.1511694 magnetization
Broyden mixing:
rms(total) = 0.32739E-01 rms(broyden)= 0.32549E-01
rms(prec ) = 0.43659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
2.6977 2.6977 1.1425 1.1425 0.9948 0.8490 0.8490 0.4343 0.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20505.64052554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80428338
PAW double counting = 18963.48667075 -18819.06712237
entropy T*S EENTRO = 0.05120191
eigenvalues EBANDS = -2178.60953509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44758343 eV
energy without entropy = -383.49878534 energy(sigma->0) = -383.46465073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3724965E-03 (-0.3524100E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1500255 magnetization
Broyden mixing:
rms(total) = 0.30263E-01 rms(broyden)= 0.30131E-01
rms(prec ) = 0.36711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2299
3.0777 2.5503 1.1558 1.1558 0.9907 0.9907 0.7861 0.7861 0.4032 0.4032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20522.84432040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04898218
PAW double counting = 18945.59704613 -18801.14461683
entropy T*S EENTRO = 0.04995138
eigenvalues EBANDS = -2161.68169692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44721093 eV
energy without entropy = -383.49716231 energy(sigma->0) = -383.46386139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4927328E-02 (-0.5677637E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1486397 magnetization
Broyden mixing:
rms(total) = 0.15637E-01 rms(broyden)= 0.15578E-01
rms(prec ) = 0.21108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
3.3300 2.5007 1.1618 1.1618 1.0841 0.8623 0.8623 0.6740 0.6740 0.3995
0.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20529.57496673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11963906
PAW double counting = 18934.18912384 -18789.73420540
entropy T*S EENTRO = 0.04934336
eigenvalues EBANDS = -2155.02851592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45213826 eV
energy without entropy = -383.50148162 energy(sigma->0) = -383.46858605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5535311E-02 (-0.2509736E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1490019 magnetization
Broyden mixing:
rms(total) = 0.14388E-01 rms(broyden)= 0.14350E-01
rms(prec ) = 0.18515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
3.7975 2.4976 1.3822 1.3822 1.0640 1.0640 0.8727 0.8727 0.7365 0.4733
0.4214 0.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20534.20371021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15474187
PAW double counting = 18927.70311992 -18783.24377058
entropy T*S EENTRO = 0.05007292
eigenvalues EBANDS = -2150.44557101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45767357 eV
energy without entropy = -383.50774649 energy(sigma->0) = -383.47436454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1138463E-01 (-0.3073260E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1482398 magnetization
Broyden mixing:
rms(total) = 0.11157E-01 rms(broyden)= 0.11121E-01
rms(prec ) = 0.13696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
4.8467 2.5024 2.3990 1.0903 1.0903 0.9991 0.9991 0.7735 0.7735 0.8256
0.4151 0.4151 0.4315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20542.27621045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20347363
PAW double counting = 18916.16609017 -18771.70269792
entropy T*S EENTRO = 0.04934521
eigenvalues EBANDS = -2142.43650236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46905820 eV
energy without entropy = -383.51840341 energy(sigma->0) = -383.48550661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8462041E-02 (-0.2735785E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1482946 magnetization
Broyden mixing:
rms(total) = 0.10158E-01 rms(broyden)= 0.10119E-01
rms(prec ) = 0.11790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
5.5172 2.6297 2.4011 1.1851 1.0872 1.0872 0.9043 0.9043 0.8531 0.8531
0.7371 0.4107 0.4107 0.4211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20547.49313658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22797745
PAW double counting = 18913.09229961 -18768.62929667
entropy T*S EENTRO = 0.05010373
eigenvalues EBANDS = -2137.25291130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47752024 eV
energy without entropy = -383.52762397 energy(sigma->0) = -383.49422149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5096900E-02 (-0.1290776E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1484732 magnetization
Broyden mixing:
rms(total) = 0.42051E-02 rms(broyden)= 0.41881E-02
rms(prec ) = 0.52002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
5.8768 2.7224 2.4698 1.2479 1.0640 1.0640 1.1026 1.1026 0.7971 0.7971
0.7007 0.7007 0.4109 0.4109 0.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20549.09330705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22786716
PAW double counting = 18912.97250238 -18768.50872699
entropy T*S EENTRO = 0.05003588
eigenvalues EBANDS = -2135.65843205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48261714 eV
energy without entropy = -383.53265302 energy(sigma->0) = -383.49929577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5459445E-02 (-0.3947237E-04)
number of electron 183.9999989 magnetization
augmentation part 6.1480552 magnetization
Broyden mixing:
rms(total) = 0.59055E-02 rms(broyden)= 0.58932E-02
rms(prec ) = 0.65984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
6.2370 2.9272 2.4934 1.3311 1.3311 1.3181 0.8740 0.8740 0.9204 0.9204
0.8082 0.8082 0.6590 0.4108 0.4108 0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20549.92002037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22295443
PAW double counting = 18918.02732528 -18773.56396748
entropy T*S EENTRO = 0.05016971
eigenvalues EBANDS = -2134.83198168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48807659 eV
energy without entropy = -383.53824630 energy(sigma->0) = -383.50479982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4232488E-02 (-0.2092925E-04)
number of electron 183.9999989 magnetization
augmentation part 6.1480935 magnetization
Broyden mixing:
rms(total) = 0.29445E-02 rms(broyden)= 0.29425E-02
rms(prec ) = 0.34282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
6.8996 3.3106 2.3455 2.1448 0.9671 0.9671 1.1370 1.1370 1.0198 1.0198
0.8074 0.8074 0.7493 0.7493 0.4108 0.4108 0.4235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20550.50914318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21609558
PAW double counting = 18922.06009966 -18777.59624481
entropy T*S EENTRO = 0.05002893
eigenvalues EBANDS = -2134.24058877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49230908 eV
energy without entropy = -383.54233800 energy(sigma->0) = -383.50898538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3632661E-02 (-0.2594077E-04)
number of electron 183.9999989 magnetization
augmentation part 6.1481314 magnetization
Broyden mixing:
rms(total) = 0.15170E-02 rms(broyden)= 0.15063E-02
rms(prec ) = 0.18512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
7.4719 3.6546 2.4184 2.4184 1.2373 1.1275 1.1275 0.9633 0.9633 1.0450
0.8042 0.8042 0.8505 0.7400 0.7400 0.4108 0.4108 0.4235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20550.97738442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20875791
PAW double counting = 18924.16751785 -18779.70279940
entropy T*S EENTRO = 0.04991053
eigenvalues EBANDS = -2133.76938772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49594174 eV
energy without entropy = -383.54585227 energy(sigma->0) = -383.51257858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1482519E-02 (-0.5707791E-05)
number of electron 183.9999989 magnetization
augmentation part 6.1480334 magnetization
Broyden mixing:
rms(total) = 0.10418E-02 rms(broyden)= 0.10380E-02
rms(prec ) = 0.12553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5730
7.7168 4.0998 2.4879 2.4879 1.2868 1.2868 1.1858 1.1858 0.9983 0.9983
1.0218 0.8170 0.8170 0.7570 0.7570 0.7383 0.4108 0.4108 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20551.17091501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20683850
PAW double counting = 18924.42944980 -18779.96457248
entropy T*S EENTRO = 0.04997327
eigenvalues EBANDS = -2133.57564186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49742426 eV
energy without entropy = -383.54739753 energy(sigma->0) = -383.51408201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9945152E-03 (-0.3771594E-05)
number of electron 183.9999989 magnetization
augmentation part 6.1480245 magnetization
Broyden mixing:
rms(total) = 0.77954E-03 rms(broyden)= 0.77856E-03
rms(prec ) = 0.92166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6454
8.1098 4.7595 2.5634 2.5634 2.1497 0.9798 0.9798 1.1567 1.1567 1.2028
1.2028 0.8110 0.8110 0.9433 0.7797 0.7467 0.7467 0.4108 0.4108 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20551.23669696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20470781
PAW double counting = 18924.04183831 -18779.57703095
entropy T*S EENTRO = 0.04996042
eigenvalues EBANDS = -2133.50864092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49841877 eV
energy without entropy = -383.54837920 energy(sigma->0) = -383.51507225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6568866E-03 (-0.3184115E-05)
number of electron 183.9999989 magnetization
augmentation part 6.1479792 magnetization
Broyden mixing:
rms(total) = 0.72886E-03 rms(broyden)= 0.72618E-03
rms(prec ) = 0.80897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6519
8.2015 5.2173 2.6714 2.6714 2.1964 0.9893 0.9893 1.2389 1.2389 1.1405
1.1405 0.8199 0.8199 0.9981 0.8014 0.8014 0.7542 0.7542 0.4108 0.4108
0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20551.29943578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20467182
PAW double counting = 18923.27468076 -18778.81020420
entropy T*S EENTRO = 0.04997354
eigenvalues EBANDS = -2133.44620533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49907566 eV
energy without entropy = -383.54904920 energy(sigma->0) = -383.51573351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1573160E-03 (-0.3997751E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1479679 magnetization
Broyden mixing:
rms(total) = 0.40327E-03 rms(broyden)= 0.40262E-03
rms(prec ) = 0.44854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6483
8.2549 5.3940 2.7563 2.7563 2.0336 1.4819 1.2128 1.2128 1.0023 1.0023
1.1161 1.1161 0.8141 0.8141 0.9285 0.9285 0.7253 0.7253 0.7423 0.4108
0.4108 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20551.32237952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20476445
PAW double counting = 18923.06845079 -18778.60401585
entropy T*S EENTRO = 0.04996104
eigenvalues EBANDS = -2133.42345741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49923297 eV
energy without entropy = -383.54919401 energy(sigma->0) = -383.51588665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1021394E-03 (-0.3731012E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1479707 magnetization
Broyden mixing:
rms(total) = 0.28940E-03 rms(broyden)= 0.28837E-03
rms(prec ) = 0.33156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
8.3900 5.5771 2.9793 2.5845 2.0260 1.7662 1.1561 1.1561 1.1332 1.1332
0.9836 0.9836 1.0691 1.0691 0.8140 0.8140 0.7821 0.7821 0.7603 0.7603
0.4108 0.4108 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20551.34257493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20483070
PAW double counting = 18922.92417386 -18778.45968647
entropy T*S EENTRO = 0.04995453
eigenvalues EBANDS = -2133.40347634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49933511 eV
energy without entropy = -383.54928965 energy(sigma->0) = -383.51598662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5272196E-04 (-0.1590042E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1479821 magnetization
Broyden mixing:
rms(total) = 0.16524E-03 rms(broyden)= 0.16472E-03
rms(prec ) = 0.19656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6747
8.5209 5.7729 3.2035 2.4354 1.9756 1.9756 1.3298 1.3298 1.3221 1.2292
1.2292 0.9895 0.9895 0.8135 0.8135 0.9550 0.9550 0.8104 0.8104 0.7436
0.7436 0.4108 0.4108 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20551.34873346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20466216
PAW double counting = 18922.89987650 -18778.43536750
entropy T*S EENTRO = 0.04996134
eigenvalues EBANDS = -2133.39723042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49938784 eV
energy without entropy = -383.54934918 energy(sigma->0) = -383.51604162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4845086E-04 (-0.1577818E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1479968 magnetization
Broyden mixing:
rms(total) = 0.19169E-03 rms(broyden)= 0.19149E-03
rms(prec ) = 0.21787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7123
8.7113 6.1285 3.7353 2.4254 2.3420 2.3420 1.2381 1.2381 0.9841 0.9841
1.1801 1.1801 1.2436 1.2436 0.8144 0.8144 0.9477 0.8667 0.8667 0.7842
0.7464 0.7464 0.4108 0.4108 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20551.35744820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20458672
PAW double counting = 18922.93379000 -18778.46923571
entropy T*S EENTRO = 0.04996704
eigenvalues EBANDS = -2133.38853967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49943629 eV
energy without entropy = -383.54940332 energy(sigma->0) = -383.51609197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2559499E-04 (-0.1008404E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1479960 magnetization
Broyden mixing:
rms(total) = 0.11607E-03 rms(broyden)= 0.11579E-03
rms(prec ) = 0.12603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7039
8.7818 6.1571 3.8389 2.4375 2.4375 2.1263 1.4008 1.4008 1.3241 1.3241
0.9893 0.9893 1.1627 1.1627 0.8141 0.8141 0.9330 0.9330 0.9266 0.8033
0.8033 0.7482 0.7482 0.4108 0.4108 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20551.36487724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20461617
PAW double counting = 18922.91060828 -18778.44605381
entropy T*S EENTRO = 0.04996471
eigenvalues EBANDS = -2133.38116352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49946188 eV
energy without entropy = -383.54942659 energy(sigma->0) = -383.51611678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7187849E-05 (-0.3239050E-07)
number of electron 183.9999989 magnetization
augmentation part 6.1479960 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.28573793
-Hartree energ DENC = -20551.36741168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20466227
PAW double counting = 18922.93422917 -18778.46968804
entropy T*S EENTRO = 0.04996523
eigenvalues EBANDS = -2133.37866955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49946907 eV
energy without entropy = -383.54943430 energy(sigma->0) = -383.51612415
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.5858 2 -57.4232 3 -57.9683 4 -57.6540 5 -57.5705
6 -58.0282 7 -93.0677 8 -93.5238 9 -93.0520 10 -92.7881
11 -92.7732 12 -93.1835 13 -93.5809 14 -93.1344 15 -92.8253
16 -92.7903 17 -79.3681 18 -79.7121 19 -80.4334 20 -80.2459
21 -79.5155 22 -79.8132 23 -80.5043 24 -80.3004 25 -71.9782
26 -72.2232 27 -72.2476 28 -71.9386 29 -72.1546 30 -72.3281
31 -41.7023 32 -41.6079 33 -43.4109 34 -41.2203 35 -41.1755
36 -41.2804 37 -41.7656 38 -41.8005 39 -41.7350 40 -44.7556
41 -44.6884 42 -39.7554 43 -39.7350 44 -39.7029 45 -39.7689
46 -39.7213 47 -39.8009 48 -42.9188 49 -42.9346 50 -42.9118
51 -42.9696 52 -41.7723 53 -41.6848 54 -43.5489 55 -41.3882
56 -41.3290 57 -41.4773 58 -41.8215 59 -41.8520 60 -41.8008
61 -44.8281 62 -44.7420 63 -39.9166 64 -39.8382 65 -39.8468
66 -39.8286 67 -39.7405 68 -39.7985 69 -42.9032 70 -42.9072
71 -43.0369 72 -43.0545
E-fermi : -5.1836 XC(G=0): -1.0348 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0669 2.00000
2 -25.0083 2.00000
3 -24.5185 2.00000
4 -24.4510 2.00000
5 -24.1630 2.00000
6 -24.0622 2.00000
7 -23.6539 2.00000
8 -23.5299 2.00000
9 -20.5172 2.00000
10 -20.5124 2.00000
11 -20.3267 2.00000
12 -20.3215 2.00000
13 -19.5509 2.00000
14 -19.5396 2.00000
15 -17.3018 2.00000
16 -17.2291 2.00000
17 -16.8122 2.00000
18 -16.7009 2.00000
19 -16.4080 2.00000
20 -16.2763 2.00000
21 -13.7173 2.00000
22 -13.5936 2.00000
23 -13.3741 2.00000
24 -13.2309 2.00000
25 -12.8096 2.00000
26 -12.7628 2.00000
27 -12.5670 2.00000
28 -12.5124 2.00000
29 -12.2681 2.00000
30 -12.1378 2.00000
31 -11.7065 2.00000
32 -11.6251 2.00000
33 -11.4448 2.00000
34 -11.3526 2.00000
35 -11.3047 2.00000
36 -11.3029 2.00000
37 -10.5637 2.00000
38 -10.5170 2.00000
39 -10.2491 2.00000
40 -10.1758 2.00000
41 -10.0151 2.00000
42 -9.9244 2.00000
43 -9.8575 2.00000
44 -9.7849 2.00000
45 -9.6596 2.00000
46 -9.6377 2.00000
47 -9.5535 2.00000
48 -9.5046 2.00000
49 -9.4530 2.00000
50 -9.3890 2.00000
51 -9.2805 2.00000
52 -9.1869 2.00000
53 -9.1588 2.00000
54 -9.1007 2.00000
55 -9.0810 2.00000
56 -8.9444 2.00000
57 -8.8075 2.00000
58 -8.7186 2.00000
59 -8.6430 2.00000
60 -8.6345 2.00000
61 -8.4760 2.00000
62 -8.4449 2.00000
63 -8.2257 2.00000
64 -8.1865 2.00000
65 -8.1069 2.00000
66 -8.0729 2.00000
67 -7.9281 2.00000
68 -7.9269 2.00000
69 -7.8641 2.00000
70 -7.7915 2.00000
71 -7.5330 2.00000
72 -7.4672 2.00000
73 -7.4347 2.00000
74 -7.3515 2.00000
75 -7.1976 2.00000
76 -7.1098 2.00000
77 -7.0700 2.00000
78 -7.0393 2.00000
79 -6.8800 2.00000
80 -6.8539 2.00000
81 -6.7730 2.00000
82 -6.7322 2.00000
83 -6.7117 2.00000
84 -6.5659 2.00000
85 -6.0990 2.00000
86 -6.0488 2.00000
87 -5.9535 2.00000
88 -5.8946 2.00001
89 -5.3926 2.05839
90 -5.3885 2.05494
91 -5.3440 1.98099
92 -5.3197 1.90568
93 -0.8344 -0.00000
94 -0.7647 -0.00000
95 -0.3723 -0.00000
96 -0.3232 -0.00000
97 -0.2002 -0.00000
98 -0.1084 -0.00000
99 -0.0522 -0.00000
100 -0.0270 -0.00000
101 0.1465 0.00000
102 0.2461 0.00000
103 0.2865 0.00000
104 0.3411 0.00000
105 0.3809 0.00000
106 0.4060 0.00000
107 0.5202 0.00000
108 0.5283 0.00000
109 0.5537 0.00000
110 0.6086 0.00000
111 0.6456 0.00000
112 0.6638 0.00000
113 0.6746 0.00000
114 0.7024 0.00000
115 0.7491 0.00000
116 0.7706 0.00000
117 0.8040 0.00000
118 0.8189 0.00000
119 0.8359 0.00000
120 0.8512 0.00000
121 0.9067 0.00000
122 0.9206 0.00000
123 0.9270 0.00000
124 1.0475 0.00000
125 1.0540 0.00000
126 1.0809 0.00000
127 1.0973 0.00000
128 1.1152 0.00000
129 1.1591 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.102 0.203 -0.038 0.015 0.032 -0.006
-3.070 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5023.47429 3841.05052 5329.74804 626.12393 -454.67780 1362.22438
Hartree 7007.66093 5973.20319 7570.50648 526.93151 -382.13456 1314.61859
E(xc) -723.83040 -724.09601 -723.89946 0.27815 -0.29705 -0.07924
Local -14022.78300-11803.29812-14867.44728 -1145.14494 815.11917 -2678.71607
n-local -65.30448 -62.96434 -64.65574 -0.03959 -0.29866 -1.34360
augment 10.96377 10.20417 10.07365 -0.36018 1.46531 -0.05324
Kinetic 2746.10195 2742.12085 2721.78629 -7.56967 20.76229 3.43923
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9541847 -11.0170065 -11.1252735 0.2192099 -0.0612934 0.0900540
in kB -1.9500607 -1.9612442 -1.9805179 0.0390237 -0.0109114 0.0160314
external PRESSURE = -1.9639409 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.964E+02 -.309E+02 -.107E+03 -.952E+02 0.295E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 0.823E-04 -.704E-04 0.514E-04
0.552E+02 0.183E+03 0.276E+02 -.548E+02 -.179E+03 -.274E+02 -.313E+00 -.303E+01 -.264E+00 0.119E-03 0.213E-04 0.271E-04
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.250E+00 0.117E-03 0.771E-04 0.308E-04
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0.775E+02 -.575E+02 -.912E+02 -.746E+02 0.569E+02 0.900E+02 -.283E+01 0.619E+00 0.127E+01 -.244E-03 0.963E-04 -.512E-04
0.540E+02 -.149E+03 -.632E+02 -.518E+02 0.148E+03 0.620E+02 -.222E+01 0.166E+01 0.125E+01 -.524E-04 -.164E-03 0.767E-04
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0.719E+02 -.557E+02 -.103E+03 -.788E+02 0.528E+02 0.121E+03 0.690E+01 0.289E+01 -.176E+02 0.423E-03 -.105E-03 0.755E-04
0.619E+02 -.111E+03 0.243E+03 -.281E+02 0.102E+03 -.241E+03 -.338E+02 0.874E+01 -.167E+01 0.210E-03 -.199E-03 -.362E-05
0.231E+03 -.228E+03 -.517E+02 -.215E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.857E+01 0.172E-03 -.971E-04 0.180E-03
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0.449E+02 -.463E+02 0.774E+02 -.510E+02 0.497E+02 -.813E+02 0.614E+01 -.335E+01 0.395E+01 0.535E-06 -.673E-05 -.244E-04
0.260E+02 0.631E+02 -.495E+02 -.267E+02 -.654E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.361E-04 0.394E-05 0.137E-04
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0.249E+01 0.677E+02 0.277E+02 0.763E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.174E-04 0.285E-04 0.326E-05
0.638E+02 -.602E+02 0.932E+02 -.684E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.565E+01 0.275E-04 -.260E-04 -.188E-04
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0.257E+02 0.598E+02 -.157E+01 -.276E+02 -.619E+02 0.323E+00 0.195E+01 0.205E+01 0.125E+01 0.337E-04 0.508E-04 0.236E-04
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0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.214E+02 0.250E+02 0.674E+01 -.224E+01 0.112E+01 0.146E-03 -.343E-04 0.224E-04
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-.362E+02 -.626E+02 0.744E+02 0.392E+02 0.695E+02 -.773E+02 -.299E+01 -.687E+01 0.288E+01 -.299E-04 -.215E-04 -.415E-04
0.145E+02 -.407E+01 -.813E+02 -.145E+02 0.308E+01 0.866E+02 0.372E-01 0.100E+01 -.529E+01 -.608E-04 0.329E-04 0.231E-04
0.416E+02 0.248E+02 0.517E+01 -.448E+02 -.285E+02 -.750E+01 0.325E+01 0.366E+01 0.235E+01 -.996E-04 0.244E-04 -.403E-04
0.403E+02 -.653E+02 -.103E+02 -.425E+02 0.701E+02 0.953E+01 0.213E+01 -.481E+01 0.782E+00 -.602E-04 -.386E-05 -.732E-05
0.111E+02 -.819E+02 0.139E+02 -.113E+02 0.868E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 -.169E-04 -.743E-04 0.309E-04
0.424E+01 -.354E+02 -.735E+02 -.401E+01 0.359E+02 0.788E+02 -.228E+00 -.558E+00 -.532E+01 -.197E-04 -.298E-04 0.284E-04
0.620E+02 -.147E+02 -.420E+00 -.668E+02 0.124E+02 -.684E+00 0.474E+01 0.232E+01 0.111E+01 -.405E-05 -.269E-04 0.176E-04
-.354E+02 -.889E+02 0.867E+02 0.374E+02 0.952E+02 -.918E+02 -.204E+01 -.628E+01 0.505E+01 -.247E-04 -.797E-04 -.245E-04
-.371E+02 -.903E+02 -.710E+02 0.375E+02 0.963E+02 0.767E+02 -.337E+00 -.605E+01 -.568E+01 -.219E-04 -.244E-04 0.323E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.726E+00 0.157E+00 0.298E+01 0.324E-04 0.386E-04 -.492E-04
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.243E+01 0.842E+00 -.171E+01 0.507E-04 -.365E-05 -.200E-04
0.374E+02 0.437E+02 -.230E+00 -.400E+02 -.450E+02 0.121E+01 0.263E+01 0.134E+01 -.983E+00 -.110E-03 0.780E-05 0.633E-06
0.705E+01 0.132E+01 0.522E+02 -.759E+01 0.467E+00 -.547E+02 0.539E+00 -.179E+01 0.249E+01 -.648E-04 0.736E-04 -.536E-04
0.374E+02 -.279E+01 -.277E+02 -.398E+02 0.480E+01 0.279E+02 0.232E+01 -.202E+01 -.200E+00 -.103E-03 0.493E-04 -.140E-04
0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.599E+02 0.254E+02 0.110E+01 0.286E+01 -.396E+00 -.530E-04 -.248E-04 -.186E-04
-.282E+02 -.579E+02 -.550E+02 0.295E+02 0.647E+02 0.567E+02 -.132E+01 -.685E+01 -.167E+01 0.133E-04 0.143E-03 0.372E-04
-.756E+02 0.572E+02 -.448E+02 0.812E+02 -.613E+02 0.462E+02 -.566E+01 0.413E+01 -.148E+01 0.103E-03 -.575E-04 0.124E-04
-.702E+02 0.116E+02 0.648E+02 0.753E+02 -.101E+02 -.695E+02 -.515E+01 -.153E+01 0.478E+01 0.116E-03 0.631E-04 -.914E-04
-.350E+02 0.831E+02 -.331E+02 0.370E+02 -.885E+02 0.374E+02 -.195E+01 0.539E+01 -.432E+01 0.383E-04 -.833E-04 0.951E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.588E+02 -.319E+02 0.405E-12 -.199E-12 0.199E-12 -.395E+02 0.587E+02 0.319E+02 -.461E-03 0.622E-03 -.850E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23018 10.56469 4.71036 0.005719 -0.001376 0.000390
7.78909 7.96157 3.97785 -0.004586 -0.003376 0.003521
3.88318 9.14033 3.22922 -0.001514 0.001563 -0.001979
19.57568 12.75178 7.47984 0.008916 0.006152 -0.001695
16.68033 11.59818 7.49966 0.014436 -0.006533 0.022146
18.07756 15.49374 7.47786 0.001504 0.003412 -0.000469
7.84812 9.82513 4.08355 -0.001139 -0.004732 -0.005698
4.82959 10.73451 3.49532 0.000703 -0.001906 0.000074
10.59265 10.80924 5.22473 -0.010489 -0.001391 -0.003136
13.26586 9.51869 5.23404 0.000286 -0.003594 -0.005414
11.02301 8.46694 7.09023 -0.002214 -0.006349 0.005292
18.39173 11.47530 6.76125 0.012317 -0.000262 0.006996
19.50508 14.48460 6.80697 0.001369 0.003810 -0.001602
19.29984 8.42281 6.70702 0.015133 0.004178 0.017082
17.35362 6.39378 5.65088 -0.012886 0.032867 0.013314
17.19893 7.31239 8.57423 0.031364 0.002268 0.071666
8.22582 10.48702 2.61639 -0.004204 -0.011614 -0.009402
9.04817 10.23032 5.14712 0.003268 0.000674 -0.002097
5.56504 11.25084 2.08127 0.000096 0.000749 -0.001223
3.76961 11.95755 3.89954 0.003257 -0.001796 0.004979
18.32072 11.64092 5.11605 -0.013579 0.002045 0.010239
18.98292 9.98052 7.12545 0.007116 0.008204 -0.004310
19.37726 14.26934 5.14966 0.013460 -0.003270 -0.000502
20.93338 15.31195 7.04206 0.003353 0.004154 -0.000045
11.63450 9.55090 5.84869 -0.004634 -0.002137 0.005320
10.14908 9.22281 8.37154 -0.000721 -0.000911 0.000142
13.92305 11.11340 5.32543 -0.021658 0.003429 -0.020470
17.94040 7.37902 6.97995 -0.003806 -0.015230 -0.051016
18.25617 7.68778 9.88007 -0.001228 0.002042 -0.009830
18.40384 5.14073 5.09125 -0.001580 -0.007389 -0.005742
5.88209 9.99246 5.58759 -0.001114 0.001465 -0.001569
6.46561 11.58131 5.07291 0.001420 0.002200 -0.003897
7.46023 10.88941 2.15481 0.000835 -0.000273 -0.002282
7.63456 7.50178 4.96538 -0.003993 -0.005872 0.003837
8.74065 7.58096 3.57643 -0.000732 -0.002267 0.001108
6.98600 7.61933 3.30743 -0.002425 0.002685 0.000527
3.08772 9.26421 2.47839 -0.000134 0.002804 -0.000925
3.41708 8.78539 4.16201 -0.002331 0.003536 -0.001554
4.55547 8.34427 2.87501 -0.003011 -0.002217 -0.000690
5.00980 11.71296 1.43347 -0.001826 0.001562 0.000543
2.91787 11.71034 4.29031 0.002615 -0.003368 0.000246
11.08374 11.20860 3.87644 0.004645 0.004992 0.000879
10.55805 11.98600 6.13998 0.000102 0.005733 0.007512
13.98783 8.47214 6.02417 -0.001008 -0.000068 -0.005484
13.33060 9.17268 3.78345 -0.006091 -0.013347 -0.016297
10.07863 7.48361 6.48635 0.002296 0.001655 -0.002274
12.20698 7.78174 7.67972 -0.000208 0.000023 -0.003496
9.20063 9.55267 8.20745 -0.004157 -0.001908 -0.003642
10.62909 9.83092 9.03146 -0.003336 0.001304 -0.001495
14.61238 11.41261 4.63905 0.004518 -0.007286 -0.017459
14.09817 11.55745 6.22369 -0.031049 0.003887 -0.004764
19.45167 12.78251 8.57602 0.002083 -0.000191 -0.000705
20.59758 12.37638 7.29295 0.007284 0.006716 -0.000832
18.69154 12.48766 4.78893 -0.000904 0.000393 -0.001991
16.68335 11.39934 8.58153 0.009289 0.009620 0.014885
16.02104 10.85784 7.02218 0.028070 -0.011732 0.016368
16.24588 12.59661 7.33495 0.003308 0.002568 0.005988
18.05456 16.50230 7.03680 0.000757 -0.000300 0.000608
18.13888 15.60427 8.57202 0.000925 0.002345 -0.001423
17.11539 15.01067 7.24990 0.000021 0.001679 0.001796
19.61662 15.01753 4.58020 0.002466 0.000855 -0.002076
20.94363 16.01286 7.71122 -0.000315 0.003990 0.001937
19.64630 8.32153 5.25579 -0.003183 0.001378 0.002412
20.47581 8.01517 7.52903 -0.000875 0.002677 -0.001364
16.10011 5.75477 6.14400 0.000458 0.002628 0.000507
17.10828 7.25181 4.45732 0.000718 -0.002724 0.006957
16.08415 8.30026 8.66985 -0.012130 0.000033 0.000699
16.68426 5.92374 8.75208 0.000067 -0.005955 -0.003971
18.45365 8.66020 10.10461 -0.007208 -0.022892 -0.009732
19.06740 7.10569 10.07738 -0.020996 0.017018 -0.006004
19.14236 5.36202 4.42768 0.000141 0.002539 -0.009266
18.69029 4.38532 5.70970 -0.003048 -0.009566 -0.000148
-----------------------------------------------------------------------------------
total drift: 0.022256 -0.041758 0.012686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4994690692 eV
energy without entropy= -383.5494343014 energy(sigma->0) = -383.51612415
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.236 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.239 0.014 3.215
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 720.866
User time (sec): 648.292
System time (sec): 72.574
Elapsed time (sec): 723.146
Maximum memory used (kb): 1304568.
Average memory used (kb): N/A
Minor page faults: 390723
Major page faults: 0
Voluntary context switches: 12939