./iterations/neb0_image06_iter10_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 00:19:55
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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.489- 56 1.09 55 1.09 57 1.10 12 1.85
6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.361- 45 1.48 44 1.50 27 1.73 25 1.73
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.606 0.575 0.439- 22 1.64 21 1.66 5 1.85 4 1.87
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.310 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.603 0.584 0.328- 54 0.98 12 1.66
22 0.625 0.500 0.462- 12 1.64 14 1.64
23 0.638 0.715 0.331- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.396 0.476 0.403- 10 1.73 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72
27 0.470 0.555 0.365- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.453- 14 1.73 16 1.76 15 1.76
29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72
30 0.606 0.258 0.327- 72 1.02 71 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.257 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.204- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.423 0.414- 10 1.50
45 0.452 0.457 0.265- 10 1.48
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.495 0.569 0.322- 27 1.02
51 0.476 0.577 0.424- 27 1.02
52 0.641 0.641 0.559- 4 1.10
53 0.679 0.620 0.473- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.549 0.572 0.561- 5 1.09
56 0.529 0.544 0.458- 5 1.09
57 0.534 0.631 0.477- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.50
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.285- 15 1.49
67 0.528 0.417 0.566- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.435 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.368- 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)
0.215533310 0.526807080 0.326738110
0.267526090 0.396649880 0.277943470
0.137292480 0.455550640 0.228016150
0.644758650 0.639062670 0.485830550
0.549573190 0.581981210 0.489380360
0.594717310 0.776148870 0.485762800
0.269472750 0.489821850 0.284993820
0.168843470 0.535238670 0.245718990
0.360983200 0.539013930 0.361046780
0.449279790 0.473912270 0.360668450
0.375240260 0.421997060 0.485711250
0.605621400 0.575339850 0.438510770
0.642320120 0.725644400 0.441039480
0.635431620 0.422525760 0.434402790
0.570712210 0.320944530 0.364032970
0.565269910 0.367116730 0.558574700
0.282054850 0.522845170 0.187148100
0.309508630 0.510179900 0.355858270
0.193371140 0.561189330 0.151556780
0.133515280 0.596295230 0.272734830
0.602626330 0.583513350 0.328479310
0.624915520 0.500469460 0.462249520
0.638068080 0.714851170 0.330501890
0.689836500 0.767058060 0.456761700
0.395582430 0.476066710 0.402767590
0.346139310 0.459691780 0.570893260
0.469899110 0.554546110 0.364662950
0.590189910 0.370409220 0.452659660
0.600631900 0.385781530 0.645574860
0.605613940 0.258390040 0.326573010
0.203941650 0.498184180 0.385207880
0.223400740 0.577622270 0.350917870
0.256546970 0.543024970 0.156376750
0.262363230 0.373633590 0.343750310
0.299234360 0.377574410 0.251200060
0.240744160 0.379529920 0.233274780
0.110781170 0.461775840 0.177960490
0.121768000 0.437826980 0.290230330
0.159715670 0.415764000 0.204414810
0.174848190 0.584212900 0.108304570
0.105107070 0.584036030 0.298808910
0.377304190 0.558993320 0.271233440
0.359814400 0.597811870 0.422032880
0.474146500 0.422537260 0.414188220
0.452268820 0.456977690 0.264787240
0.343845380 0.372768550 0.445172030
0.414772960 0.387656490 0.524653300
0.314581190 0.476180970 0.559894200
0.362145460 0.490076120 0.614780600
0.494573380 0.569018060 0.322311990
0.475773670 0.576573530 0.424488140
0.640514000 0.640552610 0.558893940
0.678777920 0.620328160 0.473452190
0.615173290 0.625810280 0.306555370
0.548652020 0.571639870 0.560923120
0.528869920 0.543840910 0.457783750
0.534047110 0.630973520 0.476653420
0.593940190 0.826575210 0.456360740
0.596759440 0.781657600 0.558725610
0.562633090 0.752005770 0.470593680
0.646022220 0.752313780 0.292597040
0.690253690 0.802083190 0.501323320
0.647009750 0.417552310 0.337594440
0.674661020 0.402273330 0.489206750
0.528847610 0.289240980 0.396889020
0.562418070 0.364056730 0.284503810
0.528269570 0.416511490 0.565562630
0.548266730 0.297574250 0.570858570
0.607260630 0.434527130 0.661036350
0.627816160 0.356647510 0.659220380
0.630175910 0.269561700 0.282471230
0.615103680 0.220755180 0.367820770
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)
0.21553331 0.52680708 0.32673811
0.26752609 0.39664988 0.27794347
0.13729248 0.45555064 0.22801615
0.64475865 0.63906267 0.48583055
0.54957319 0.58198121 0.48938036
0.59471731 0.77614887 0.48576280
0.26947275 0.48982185 0.28499382
0.16884347 0.53523867 0.24571899
0.36098320 0.53901393 0.36104678
0.44927979 0.47391227 0.36066845
0.37524026 0.42199706 0.48571125
0.60562140 0.57533985 0.43851077
0.64232012 0.72564440 0.44103948
0.63543162 0.42252576 0.43440279
0.57071221 0.32094453 0.36403297
0.56526991 0.36711673 0.55857470
0.28205485 0.52284517 0.18714810
0.30950863 0.51017990 0.35585827
0.19337114 0.56118933 0.15155678
0.13351528 0.59629523 0.27273483
0.60262633 0.58351335 0.32847931
0.62491552 0.50046946 0.46224952
0.63806808 0.71485117 0.33050189
0.68983650 0.76705806 0.45676170
0.39558243 0.47606671 0.40276759
0.34613931 0.45969178 0.57089326
0.46989911 0.55454611 0.36466295
0.59018991 0.37040922 0.45265966
0.60063190 0.38578153 0.64557486
0.60561394 0.25839004 0.32657301
0.20394165 0.49818418 0.38520788
0.22340074 0.57762227 0.35091787
0.25654697 0.54302497 0.15637675
0.26236323 0.37363359 0.34375031
0.29923436 0.37757441 0.25120006
0.24074416 0.37952992 0.23327478
0.11078117 0.46177584 0.17796049
0.12176800 0.43782698 0.29023033
0.15971567 0.41576400 0.20441481
0.17484819 0.58421290 0.10830457
0.10510707 0.58403603 0.29880891
0.37730419 0.55899332 0.27123344
0.35981440 0.59781187 0.42203288
0.47414650 0.42253726 0.41418822
0.45226882 0.45697769 0.26478724
0.34384538 0.37276855 0.44517203
0.41477296 0.38765649 0.52465330
0.31458119 0.47618097 0.55989420
0.36214546 0.49007612 0.61478060
0.49457338 0.56901806 0.32231199
0.47577367 0.57657353 0.42448814
0.64051400 0.64055261 0.55889394
0.67877792 0.62032816 0.47345219
0.61517329 0.62581028 0.30655537
0.54865202 0.57163987 0.56092312
0.52886992 0.54384091 0.45778375
0.53404711 0.63097352 0.47665342
0.59394019 0.82657521 0.45636074
0.59675944 0.78165760 0.55872561
0.56263309 0.75200577 0.47059368
0.64602222 0.75231378 0.29259704
0.69025369 0.80208319 0.50132332
0.64700975 0.41755231 0.33759444
0.67466102 0.40227333 0.48920675
0.52884761 0.28924098 0.39688902
0.56241807 0.36405673 0.28450381
0.52826957 0.41651149 0.56556263
0.54826673 0.29757425 0.57085857
0.60726063 0.43452713 0.66103635
0.62781616 0.35664751 0.65922038
0.63017591 0.26956170 0.28247123
0.61510368 0.22075518 0.36782077
position of ions in cartesian coordinates (Angst):
6.46599930 10.53614160 4.90107165
8.02578270 7.93299760 4.16915205
4.11877440 9.11101280 3.42024225
19.34275950 12.78125340 7.28745825
16.48719570 11.63962420 7.34070540
17.84151930 15.52297740 7.28644200
8.08418250 9.79643700 4.27490730
5.06530410 10.70477340 3.68578485
10.82949600 10.78027860 5.41570170
13.47839370 9.47824540 5.41002675
11.25720780 8.43994120 7.28566875
18.16864200 11.50679700 6.57766155
19.26960360 14.51288800 6.61559220
19.06294860 8.45051520 6.51604185
17.12136630 6.41889060 5.46049455
16.95809730 7.34233460 8.37862050
8.46164550 10.45690340 2.80722150
9.28525890 10.20359800 5.33787405
5.80113420 11.22378660 2.27335170
4.00545840 11.92590460 4.09102245
18.07878990 11.67026700 4.92718965
18.74746560 10.00938920 6.93374280
19.14204240 14.29702340 4.95752835
20.69509500 15.34116120 6.85142550
11.86747290 9.52133420 6.04151385
10.38417930 9.19383560 8.56339890
14.09697330 11.09092220 5.46994425
17.70569730 7.40818440 6.78989490
18.01895700 7.71563060 9.68362290
18.16841820 5.16780080 4.89859515
6.11824950 9.96368360 5.77811820
6.70202220 11.55244540 5.26376805
7.69640910 10.86049940 2.34565125
7.87089690 7.47267180 5.15625465
8.97703080 7.55148820 3.76800090
7.22232480 7.59059840 3.49912170
3.32343510 9.23551680 2.66940735
3.65304000 8.75653960 4.35345495
4.79147010 8.31528000 3.06622215
5.24544570 11.68425800 1.62456855
3.15321210 11.68072060 4.48213365
11.31912570 11.17986640 4.06850160
10.79443200 11.95623740 6.33049320
14.22439500 8.45074520 6.21282330
13.56806460 9.13955380 3.97180860
10.31536140 7.45537100 6.67758045
12.44318880 7.75312980 7.86979950
9.43743570 9.52361940 8.39841300
10.86436380 9.80152240 9.22170900
14.83720140 11.38036120 4.83467985
14.27321010 11.53147060 6.36732210
19.21542000 12.81105220 8.38340910
20.36333760 12.40656320 7.10178285
18.45519870 12.51620560 4.59833055
16.45956060 11.43279740 8.41384680
15.86609760 10.87681820 6.86675625
16.02141330 12.61947040 7.14980130
17.81820570 16.53150420 6.84541110
17.90278320 15.63315200 8.38088415
16.87899270 15.04011540 7.05890520
19.38066660 15.04627560 4.38895560
20.70761070 16.04166380 7.51984980
19.41029250 8.35104620 5.06391660
20.23983060 8.04546660 7.33810125
15.86542830 5.78481960 5.95333530
16.87254210 7.28113460 4.26755715
15.84808710 8.33022980 8.48343945
16.44800190 5.95148500 8.56287855
18.21781890 8.69054260 9.91554525
18.83448480 7.13295020 9.88830570
18.90527730 5.39123400 4.23706845
18.45311040 4.41510360 5.51731155
--------------------------------------------------------------------------------------------------------
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 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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 2396
Maximum index for augmentation-charges 1423 (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) : 0.1451658E+04 (-0.4422915E+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 = 14861.22236593
-Hartree energ DENC = -20376.30811822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30414848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00346441
eigenvalues EBANDS = -1103.40713445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.65774951 eV
energy without entropy = 1451.66121392 energy(sigma->0) = 1451.65890431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223746E+04 (-0.1147647E+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 = 14861.22236593
-Hartree energ DENC = -20376.30811822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30414848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05461742
eigenvalues EBANDS = -2327.21073122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.91223457 eV
energy without entropy = 227.85761716 energy(sigma->0) = 227.89402877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5933282E+03 (-0.5900183E+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 = 14861.22236593
-Hartree energ DENC = -20376.30811822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30414848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03320031
eigenvalues EBANDS = -2920.51754623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.41599754 eV
energy without entropy = -365.44919785 energy(sigma->0) = -365.42706431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6783456E+02 (-0.6758184E+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 = 14861.22236593
-Hartree energ DENC = -20376.30811822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30414848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03958871
eigenvalues EBANDS = -2988.35849946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25056238 eV
energy without entropy = -433.29015109 energy(sigma->0) = -433.26375861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1482964E+01 (-0.1480522E+01)
number of electron 184.0000037 magnetization
augmentation part 8.2888953 magnetization
Broyden mixing:
rms(total) = 0.42687E+01 rms(broyden)= 0.42663E+01
rms(prec ) = 0.44285E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -20376.30811822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30414848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03998817
eigenvalues EBANDS = -2989.84186325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.73352671 eV
energy without entropy = -434.77351488 energy(sigma->0) = -434.74685610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588838E+02 (-0.1484898E+02)
number of electron 184.0000021 magnetization
augmentation part 6.3912292 magnetization
Broyden mixing:
rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01
rms(prec ) = 0.21222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -20804.92366406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.56536159
PAW double counting = 10140.21227390 -9994.73090808
entropy T*S EENTRO = 0.05310794
eigenvalues EBANDS = -2535.48538513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.84514231 eV
energy without entropy = -388.89825025 energy(sigma->0) = -388.86284496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3446000E+01 (-0.1334361E+01)
number of electron 184.0000020 magnetization
augmentation part 6.1018095 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.2869 1.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -20947.96411612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.73259243
PAW double counting = 15056.58090512 -14911.82307076
entropy T*S EENTRO = 0.03817418
eigenvalues EBANDS = -2396.42769903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.39914265 eV
energy without entropy = -385.43731683 energy(sigma->0) = -385.41186737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1453414E+01 (-0.2245761E+00)
number of electron 184.0000021 magnetization
augmentation part 6.1952464 magnetization
Broyden mixing:
rms(total) = 0.43160E+00 rms(broyden)= 0.43155E+00
rms(prec ) = 0.45061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.2557 1.0704 1.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21021.81277438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.71685156
PAW double counting = 17295.16096006 -17150.61942539
entropy T*S EENTRO = 0.04148912
eigenvalues EBANDS = -2324.89690123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.94572873 eV
energy without entropy = -383.98721785 energy(sigma->0) = -383.95955843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5699628E+00 (-0.7191278E-01)
number of electron 184.0000022 magnetization
augmentation part 6.1705912 magnetization
Broyden mixing:
rms(total) = 0.10833E+00 rms(broyden)= 0.10824E+00
rms(prec ) = 0.12796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3688
2.2838 1.0032 1.0032 1.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21104.54202815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.81916487
PAW double counting = 18969.92705261 -18825.68872327
entropy T*S EENTRO = 0.04277953
eigenvalues EBANDS = -2245.39808303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37576591 eV
energy without entropy = -383.41854544 energy(sigma->0) = -383.39002575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4997294E-01 (-0.2278757E-01)
number of electron 184.0000022 magnetization
augmentation part 6.1580557 magnetization
Broyden mixing:
rms(total) = 0.86036E-01 rms(broyden)= 0.85921E-01
rms(prec ) = 0.10243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
2.3023 1.2060 0.9245 0.9021 0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21126.84671082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41356596
PAW double counting = 19055.98627358 -18911.71474320
entropy T*S EENTRO = 0.04173261
eigenvalues EBANDS = -2223.66998263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32579297 eV
energy without entropy = -383.36752558 energy(sigma->0) = -383.33970384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2689617E-01 (-0.8612186E-02)
number of electron 184.0000021 magnetization
augmentation part 6.1578021 magnetization
Broyden mixing:
rms(total) = 0.71473E-01 rms(broyden)= 0.71345E-01
rms(prec ) = 0.86972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
2.2666 1.3561 1.0231 1.0231 0.8218 0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21135.79461192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58836154
PAW double counting = 19074.28554504 -18929.98543038
entropy T*S EENTRO = 0.05122776
eigenvalues EBANDS = -2214.90806037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29889681 eV
energy without entropy = -383.35012457 energy(sigma->0) = -383.31597273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1695656E-01 (-0.7415037E-02)
number of electron 184.0000021 magnetization
augmentation part 6.1556725 magnetization
Broyden mixing:
rms(total) = 0.65957E-01 rms(broyden)= 0.65805E-01
rms(prec ) = 0.80138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
2.0838 2.0838 1.1502 1.1502 0.8799 0.4504 0.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21146.04105069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75711365
PAW double counting = 19066.80771569 -18922.47278786
entropy T*S EENTRO = 0.05101767
eigenvalues EBANDS = -2204.84802023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28194024 eV
energy without entropy = -383.33295791 energy(sigma->0) = -383.29894613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1628520E-01 (-0.2996612E-02)
number of electron 184.0000021 magnetization
augmentation part 6.1567156 magnetization
Broyden mixing:
rms(total) = 0.64069E-01 rms(broyden)= 0.63891E-01
rms(prec ) = 0.74719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1315
2.2727 2.2727 1.0803 1.0803 0.8187 0.8187 0.3543 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21162.52742689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01272412
PAW double counting = 19053.74667300 -18909.36095044
entropy T*S EENTRO = 0.04937062
eigenvalues EBANDS = -2188.65011700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26565505 eV
energy without entropy = -383.31502567 energy(sigma->0) = -383.28211192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.4227045E-02 (-0.2939637E-02)
number of electron 184.0000022 magnetization
augmentation part 6.1548356 magnetization
Broyden mixing:
rms(total) = 0.49252E-01 rms(broyden)= 0.49044E-01
rms(prec ) = 0.60277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
2.5315 2.5315 1.0290 1.0290 0.9868 0.9868 0.4060 0.4060 0.3263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21169.54116039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12752561
PAW double counting = 19046.41476185 -18902.01743036
entropy T*S EENTRO = 0.05234760
eigenvalues EBANDS = -2181.76154384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26142800 eV
energy without entropy = -383.31377561 energy(sigma->0) = -383.27887720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2988857E-02 (-0.2692201E-02)
number of electron 184.0000021 magnetization
augmentation part 6.1512838 magnetization
Broyden mixing:
rms(total) = 0.47927E-01 rms(broyden)= 0.47727E-01
rms(prec ) = 0.56770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.7291 2.7291 0.9914 0.9914 1.1071 1.1071 0.9377 0.3509 0.3509 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21181.44252253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31638401
PAW double counting = 19039.95813677 -18895.54195714
entropy T*S EENTRO = 0.05002599
eigenvalues EBANDS = -2170.06257777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25843914 eV
energy without entropy = -383.30846513 energy(sigma->0) = -383.27511447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3014192E-02 (-0.3615741E-02)
number of electron 184.0000021 magnetization
augmentation part 6.1512652 magnetization
Broyden mixing:
rms(total) = 0.27325E-01 rms(broyden)= 0.27130E-01
rms(prec ) = 0.32941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
3.3221 2.5089 1.1998 1.1998 1.0360 0.9798 0.9798 0.5579 0.3564 0.3564
0.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21192.25656647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43734020
PAW double counting = 19021.65950144 -18877.22985860
entropy T*S EENTRO = 0.05171215
eigenvalues EBANDS = -2159.38765359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26145334 eV
energy without entropy = -383.31316549 energy(sigma->0) = -383.27869072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6775954E-02 (-0.5400687E-03)
number of electron 184.0000022 magnetization
augmentation part 6.1503347 magnetization
Broyden mixing:
rms(total) = 0.21434E-01 rms(broyden)= 0.21401E-01
rms(prec ) = 0.25744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
3.5671 2.4840 1.3009 1.3009 1.0458 0.9193 0.9193 0.7350 0.7350 0.3531
0.3531 0.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21200.05256221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51011316
PAW double counting = 19007.88301896 -18863.44763339
entropy T*S EENTRO = 0.05067941
eigenvalues EBANDS = -2151.67591675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26822929 eV
energy without entropy = -383.31890870 energy(sigma->0) = -383.28512243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8381482E-02 (-0.3525674E-03)
number of electron 184.0000021 magnetization
augmentation part 6.1498823 magnetization
Broyden mixing:
rms(total) = 0.13198E-01 rms(broyden)= 0.13109E-01
rms(prec ) = 0.16394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
4.5207 2.4112 2.1468 1.1424 1.1424 0.9584 0.9584 0.9435 0.7406 0.7406
0.3519 0.3519 0.3484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21205.70139078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54271023
PAW double counting = 19000.40589666 -18855.96788048
entropy T*S EENTRO = 0.04915423
eigenvalues EBANDS = -2146.06917216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27661077 eV
energy without entropy = -383.32576501 energy(sigma->0) = -383.29299552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9839817E-02 (-0.2219723E-03)
number of electron 184.0000021 magnetization
augmentation part 6.1495451 magnetization
Broyden mixing:
rms(total) = 0.12601E-01 rms(broyden)= 0.12581E-01
rms(prec ) = 0.14524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
5.3282 2.5982 2.3996 1.2064 1.1049 1.1049 0.9556 0.9556 0.7824 0.7824
0.7277 0.3523 0.3523 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21212.63065516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58076090
PAW double counting = 18993.42725845 -18848.98618126
entropy T*S EENTRO = 0.04965380
eigenvalues EBANDS = -2139.19135884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28645059 eV
energy without entropy = -383.33610439 energy(sigma->0) = -383.30300186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7099746E-02 (-0.9955307E-04)
number of electron 184.0000021 magnetization
augmentation part 6.1501190 magnetization
Broyden mixing:
rms(total) = 0.64266E-02 rms(broyden)= 0.64140E-02
rms(prec ) = 0.74984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
5.7215 2.5632 2.5342 1.2664 1.2664 1.1108 0.9896 0.9896 0.8421 0.8421
0.7168 0.7168 0.3523 0.3523 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21215.24706084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58070452
PAW double counting = 18992.63003864 -18848.18847375
entropy T*S EENTRO = 0.04990766
eigenvalues EBANDS = -2136.58273809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29355033 eV
energy without entropy = -383.34345799 energy(sigma->0) = -383.31018622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5876262E-02 (-0.4837337E-04)
number of electron 184.0000021 magnetization
augmentation part 6.1497320 magnetization
Broyden mixing:
rms(total) = 0.26317E-02 rms(broyden)= 0.26124E-02
rms(prec ) = 0.34655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
6.3575 3.1136 2.4215 1.4459 1.3884 1.3884 0.8390 0.8390 0.9580 0.9580
0.8346 0.8346 0.7574 0.3523 0.3523 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21216.26700182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57775865
PAW double counting = 18998.24773218 -18853.80697378
entropy T*S EENTRO = 0.04991026
eigenvalues EBANDS = -2135.56492361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29942660 eV
energy without entropy = -383.34933685 energy(sigma->0) = -383.31606335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5368464E-02 (-0.3155795E-04)
number of electron 184.0000021 magnetization
augmentation part 6.1496390 magnetization
Broyden mixing:
rms(total) = 0.33680E-02 rms(broyden)= 0.33578E-02
rms(prec ) = 0.38841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
6.8914 3.2287 2.2260 2.2260 1.2268 1.2268 0.8423 0.8423 0.9596 0.9596
0.9036 0.9036 0.7860 0.7860 0.3523 0.3523 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21217.22717294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57047823
PAW double counting = 19003.35516262 -18858.91415018
entropy T*S EENTRO = 0.05005124
eigenvalues EBANDS = -2134.60323556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30479506 eV
energy without entropy = -383.35484630 energy(sigma->0) = -383.32147881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2328904E-02 (-0.8774866E-05)
number of electron 184.0000021 magnetization
augmentation part 6.1496138 magnetization
Broyden mixing:
rms(total) = 0.23992E-02 rms(broyden)= 0.23975E-02
rms(prec ) = 0.27394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5758
7.5181 3.9233 2.4629 2.4629 1.3797 1.3797 0.8542 0.8542 0.8986 0.8986
1.0218 1.0218 0.9271 0.9271 0.7813 0.3523 0.3523 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21217.51320028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56636993
PAW double counting = 19003.76290165 -18859.32113023
entropy T*S EENTRO = 0.04992350
eigenvalues EBANDS = -2134.31606007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30712396 eV
energy without entropy = -383.35704747 energy(sigma->0) = -383.32376513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2538845E-02 (-0.1766554E-04)
number of electron 184.0000021 magnetization
augmentation part 6.1496080 magnetization
Broyden mixing:
rms(total) = 0.76649E-03 rms(broyden)= 0.75743E-03
rms(prec ) = 0.94193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5886
7.8363 4.2550 2.5089 2.5089 1.4515 1.4515 0.8465 0.8465 0.9727 0.9727
1.0279 1.0279 1.0178 0.8281 0.8281 0.7497 0.3523 0.3523 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21217.76723927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56188226
PAW double counting = 19004.55107616 -18860.10913100
entropy T*S EENTRO = 0.04998686
eigenvalues EBANDS = -2134.06030935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30966281 eV
energy without entropy = -383.35964967 energy(sigma->0) = -383.32632510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5852614E-03 (-0.2264633E-05)
number of electron 184.0000021 magnetization
augmentation part 6.1496203 magnetization
Broyden mixing:
rms(total) = 0.11530E-02 rms(broyden)= 0.11517E-02
rms(prec ) = 0.13266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
8.0048 4.4817 2.5673 2.5673 1.4868 1.4868 1.2317 1.2317 0.8538 0.8538
1.0363 0.9869 0.9869 0.8738 0.8738 0.7409 0.7409 0.3523 0.3523 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21217.82985280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56143536
PAW double counting = 19004.46764626 -18860.02579781
entropy T*S EENTRO = 0.05001455
eigenvalues EBANDS = -2133.99776517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31024807 eV
energy without entropy = -383.36026262 energy(sigma->0) = -383.32691959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3935995E-03 (-0.1897470E-05)
number of electron 184.0000021 magnetization
augmentation part 6.1495805 magnetization
Broyden mixing:
rms(total) = 0.49082E-03 rms(broyden)= 0.48589E-03
rms(prec ) = 0.57040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
8.2411 4.8746 2.6513 2.6513 1.8419 1.6645 1.2087 1.0561 1.0561 1.0799
1.0799 0.8561 0.8561 0.8564 0.8564 0.8319 0.8319 0.7708 0.3488 0.3523
0.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21217.85365630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56085715
PAW double counting = 19004.21067492 -18859.76890188
entropy T*S EENTRO = 0.04992944
eigenvalues EBANDS = -2133.97361653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31064167 eV
energy without entropy = -383.36057111 energy(sigma->0) = -383.32728482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2410493E-03 (-0.7098526E-06)
number of electron 184.0000021 magnetization
augmentation part 6.1495661 magnetization
Broyden mixing:
rms(total) = 0.48663E-03 rms(broyden)= 0.48609E-03
rms(prec ) = 0.54758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6567
8.4444 5.2826 2.9208 2.6110 2.1426 1.2254 1.2254 1.3523 0.8541 0.8541
1.1958 0.8750 0.8750 1.0074 1.0074 0.9906 0.9906 0.7699 0.7699 0.3523
0.3523 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21217.88285560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56092943
PAW double counting = 19003.79276262 -18859.35107426
entropy T*S EENTRO = 0.04994382
eigenvalues EBANDS = -2133.94466025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31088272 eV
energy without entropy = -383.36082654 energy(sigma->0) = -383.32753066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1071866E-03 (-0.3811768E-06)
number of electron 184.0000021 magnetization
augmentation part 6.1495740 magnetization
Broyden mixing:
rms(total) = 0.30949E-03 rms(broyden)= 0.30924E-03
rms(prec ) = 0.35199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6906
8.4309 5.7852 3.2150 2.5888 2.1540 1.8060 1.2458 1.2458 0.8549 0.8549
1.1838 1.1128 1.1128 1.0142 1.0142 0.8843 0.8843 0.8204 0.8204 0.8020
0.3523 0.3523 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21217.89729237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56073628
PAW double counting = 19003.48491499 -18859.04321246
entropy T*S EENTRO = 0.04995290
eigenvalues EBANDS = -2133.93016077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31098991 eV
energy without entropy = -383.36094280 energy(sigma->0) = -383.32764087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8540509E-04 (-0.3042135E-06)
number of electron 184.0000021 magnetization
augmentation part 6.1495790 magnetization
Broyden mixing:
rms(total) = 0.23586E-03 rms(broyden)= 0.23549E-03
rms(prec ) = 0.26310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
8.5611 5.9343 3.2934 2.6145 2.1607 2.1607 1.2337 1.2337 1.2371 1.2371
0.8540 0.8540 0.9963 0.9963 1.0571 1.0571 0.8623 0.8623 0.8029 0.8029
0.7805 0.3523 0.3523 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21217.90772307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56067048
PAW double counting = 19003.45103258 -18859.00935240
entropy T*S EENTRO = 0.04994886
eigenvalues EBANDS = -2133.91972329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31107531 eV
energy without entropy = -383.36102417 energy(sigma->0) = -383.32772493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2465535E-04 (-0.1094246E-06)
number of electron 184.0000021 magnetization
augmentation part 6.1495800 magnetization
Broyden mixing:
rms(total) = 0.19975E-03 rms(broyden)= 0.19950E-03
rms(prec ) = 0.22383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6864
8.5417 6.0230 3.3589 2.5934 2.2109 2.2109 1.3703 1.3703 1.2602 1.2602
0.3523 0.3523 0.3488 0.8564 0.8564 1.0359 1.0359 1.0815 1.0815 0.8685
0.8685 0.8415 0.8415 0.7700 0.7700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21217.91461627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56065836
PAW double counting = 19003.56370515 -18859.12204366
entropy T*S EENTRO = 0.04994219
eigenvalues EBANDS = -2133.91281726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31109997 eV
energy without entropy = -383.36104215 energy(sigma->0) = -383.32774736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2050732E-04 (-0.1120798E-06)
number of electron 184.0000021 magnetization
augmentation part 6.1495635 magnetization
Broyden mixing:
rms(total) = 0.18767E-03 rms(broyden)= 0.18761E-03
rms(prec ) = 0.20422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7217
8.7041 6.2572 3.7451 2.5266 2.5266 2.0016 2.0016 1.2663 1.2663 0.3523
0.3523 0.3488 0.8553 0.8553 1.1665 1.1665 1.2125 0.8760 0.8760 1.0052
1.0052 1.0046 1.0046 0.8033 0.8033 0.7823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21217.92256565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56081810
PAW double counting = 19003.64819371 -18859.20656844
entropy T*S EENTRO = 0.04994327
eigenvalues EBANDS = -2133.90501300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31112047 eV
energy without entropy = -383.36106375 energy(sigma->0) = -383.32776823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1350716E-04 (-0.6101833E-07)
number of electron 184.0000021 magnetization
augmentation part 6.1495710 magnetization
Broyden mixing:
rms(total) = 0.10356E-03 rms(broyden)= 0.10284E-03
rms(prec ) = 0.11396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7374
8.7945 6.5735 4.2057 2.7140 2.7140 1.9864 1.9864 1.3330 1.3330 1.2559
1.2559 0.3523 0.3523 0.3488 0.8551 0.8551 1.0719 1.0719 0.9847 0.9847
0.8765 0.8765 0.9686 0.8045 0.8045 0.7748 0.7748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21217.92641077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56075493
PAW double counting = 19003.57468042 -18859.13302375
entropy T*S EENTRO = 0.04995624
eigenvalues EBANDS = -2133.90116257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31113398 eV
energy without entropy = -383.36109022 energy(sigma->0) = -383.32778606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6343387E-05 (-0.4564399E-07)
number of electron 184.0000021 magnetization
augmentation part 6.1495710 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.22236593
-Hartree energ DENC = -21217.92833983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56075669
PAW double counting = 19003.57008878 -18859.12842486
entropy T*S EENTRO = 0.04995399
eigenvalues EBANDS = -2133.89924662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31114032 eV
energy without entropy = -383.36109431 energy(sigma->0) = -383.32779165
--------------------------------------------------------------------------------------------------------
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 -57.5718 2 -57.4096 3 -57.9606 4 -57.6453 5 -57.5426
6 -58.0305 7 -93.0524 8 -93.5107 9 -93.0259 10 -92.7575
11 -92.7499 12 -93.1821 13 -93.5885 14 -93.1362 15 -92.8093
16 -92.7820 17 -79.3512 18 -79.6877 19 -80.4244 20 -80.2380
21 -79.5559 22 -79.8367 23 -80.5113 24 -80.3087 25 -71.9689
26 -72.1891 27 -72.2288 28 -71.9298 29 -72.1598 30 -72.3009
31 -41.6892 32 -41.5959 33 -43.3942 34 -41.2065 35 -41.1629
36 -41.2671 37 -41.7590 38 -41.7932 39 -41.7278 40 -44.7445
41 -44.6799 42 -39.7268 43 -39.7196 44 -39.7176 45 -39.7924
46 -39.6870 47 -39.7796 48 -42.9092 49 -42.9238 50 -42.8997
51 -43.0003 52 -41.7860 53 -41.7034 54 -43.5559 55 -41.4858
56 -41.4863 57 -41.5686 58 -41.8230 59 -41.8516 60 -41.7989
61 -44.8308 62 -44.7598 63 -39.9137 64 -39.8306 65 -39.8307
66 -39.7959 67 -39.7500 68 -39.7823 69 -42.8587 70 -42.8518
71 -43.0415 72 -43.0598
E-fermi : -5.1749 XC(G=0): -1.0248 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0751 2.00000
2 -25.0007 2.00000
3 -24.5307 2.00000
4 -24.4428 2.00000
5 -24.1858 2.00000
6 -24.0420 2.00000
7 -23.6759 2.00000
8 -23.5100 2.00000
9 -20.5784 2.00000
10 -20.5124 2.00000
11 -20.3417 2.00000
12 -20.3002 2.00000
13 -19.5686 2.00000
14 -19.5461 2.00000
15 -17.3276 2.00000
16 -17.2194 2.00000
17 -16.8815 2.00000
18 -16.6899 2.00000
19 -16.4749 2.00000
20 -16.2635 2.00000
21 -13.7372 2.00000
22 -13.5864 2.00000
23 -13.3912 2.00000
24 -13.2214 2.00000
25 -12.8294 2.00000
26 -12.7547 2.00000
27 -12.5806 2.00000
28 -12.5071 2.00000
29 -12.2741 2.00000
30 -12.1320 2.00000
31 -11.7131 2.00000
32 -11.6145 2.00000
33 -11.4519 2.00000
34 -11.3283 2.00000
35 -11.2545 2.00000
36 -11.2475 2.00000
37 -10.5775 2.00000
38 -10.5230 2.00000
39 -10.2635 2.00000
40 -10.1694 2.00000
41 -10.0495 2.00000
42 -9.9163 2.00000
43 -9.8683 2.00000
44 -9.7784 2.00000
45 -9.6723 2.00000
46 -9.6683 2.00000
47 -9.5784 2.00000
48 -9.5420 2.00000
49 -9.4403 2.00000
50 -9.4024 2.00000
51 -9.3267 2.00000
52 -9.2493 2.00000
53 -9.1631 2.00000
54 -9.0912 2.00000
55 -9.0673 2.00000
56 -8.9255 2.00000
57 -8.8332 2.00000
58 -8.7012 2.00000
59 -8.6476 2.00000
60 -8.6303 2.00000
61 -8.4866 2.00000
62 -8.4510 2.00000
63 -8.2128 2.00000
64 -8.1661 2.00000
65 -8.1229 2.00000
66 -8.0588 2.00000
67 -7.9200 2.00000
68 -7.9141 2.00000
69 -7.8620 2.00000
70 -7.7797 2.00000
71 -7.5428 2.00000
72 -7.4616 2.00000
73 -7.4468 2.00000
74 -7.3436 2.00000
75 -7.2056 2.00000
76 -7.1186 2.00000
77 -7.0510 2.00000
78 -7.0191 2.00000
79 -6.8887 2.00000
80 -6.8363 2.00000
81 -6.7992 2.00000
82 -6.7221 2.00000
83 -6.7142 2.00000
84 -6.5457 2.00000
85 -6.1267 2.00000
86 -6.0583 2.00000
87 -5.9318 2.00000
88 -5.8768 2.00001
89 -5.3822 2.05703
90 -5.3738 2.04906
91 -5.3422 1.99760
92 -5.3085 1.89630
93 -0.8331 -0.00000
94 -0.7569 -0.00000
95 -0.3835 -0.00000
96 -0.2884 -0.00000
97 -0.1879 -0.00000
98 -0.1061 -0.00000
99 -0.0400 -0.00000
100 0.0099 -0.00000
101 0.1586 0.00000
102 0.2600 0.00000
103 0.2841 0.00000
104 0.3486 0.00000
105 0.3913 0.00000
106 0.4129 0.00000
107 0.5262 0.00000
108 0.5512 0.00000
109 0.5782 0.00000
110 0.6220 0.00000
111 0.6673 0.00000
112 0.6775 0.00000
113 0.6898 0.00000
114 0.7131 0.00000
115 0.7571 0.00000
116 0.7939 0.00000
117 0.8121 0.00000
118 0.8271 0.00000
119 0.8489 0.00000
120 0.8670 0.00000
121 0.9151 0.00000
122 0.9257 0.00000
123 0.9547 0.00000
124 1.0610 0.00000
125 1.0839 0.00000
126 1.0854 0.00000
127 1.1008 0.00000
128 1.1285 0.00000
129 1.1547 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.005 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.242 -3.067 0.101 0.204 -0.039 0.015 0.032 -0.006
-3.067 1.326 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 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 4935.64570 4300.40210 5625.16185 685.66544 -461.51023 1300.32187
Hartree 6894.13623 6437.25991 7886.53339 586.49570 -390.71824 1251.95126
E(xc) -724.08676 -724.46646 -724.25734 0.27896 -0.30521 0.01199
Local -13819.88499-12727.17518-15480.41520 -1264.73760 830.63914 -2554.48056
n-local -65.08658 -62.81868 -64.60352 -0.51104 -0.13171 -2.07050
augment 10.88265 10.18597 10.07233 -0.33588 1.43931 -0.00808
Kinetic 2747.36749 2743.32250 2724.85035 -6.18535 21.05524 4.93223
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.2635170 -10.5271087 -9.8953920 0.6702417 0.4682873 0.6582133
in kB -1.4710688 -1.8740328 -1.7615747 0.1193162 0.0833644 0.1171749
external PRESSURE = -1.7022255 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.310E+02 -.107E+03 -.997E+02 0.296E+02 0.103E+03 -.113E+01 0.135E+01 0.329E+01 0.993E-04 -.453E-04 0.437E-04
0.600E+02 0.183E+03 0.281E+02 -.596E+02 -.180E+03 -.278E+02 -.317E+00 -.305E+01 -.261E+00 0.120E-03 0.682E-04 0.782E-04
0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.247E+02 -.165E+01 -.258E+01 -.253E+00 0.119E-03 0.459E-04 0.317E-04
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0.584E+02 -.699E+02 -.104E+03 -.554E+02 0.695E+02 0.103E+03 -.303E+01 0.506E+00 0.112E+01 -.162E-03 0.126E-03 -.302E-04
0.511E+02 -.153E+03 -.631E+02 -.488E+02 0.151E+03 0.619E+02 -.222E+01 0.165E+01 0.124E+01 -.498E-04 -.916E-04 0.571E-04
0.868E+02 0.549E+02 -.129E+01 -.890E+02 -.567E+02 -.333E+00 0.220E+01 0.182E+01 0.163E+01 -.628E-04 -.116E-03 -.135E-03
0.119E+03 0.234E+02 -.214E+02 -.119E+03 -.262E+02 0.231E+02 0.172E+00 0.283E+01 -.164E+01 0.124E-03 -.118E-04 0.471E-04
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0.484E+02 0.105E+03 0.901E+02 -.503E+02 -.105E+03 -.918E+02 0.178E+01 0.560E+00 0.167E+01 -.379E-03 0.936E-04 -.145E-03
0.690E+02 0.115E+03 -.104E+03 -.703E+02 -.115E+03 0.106E+03 0.142E+01 0.117E+00 -.179E+01 -.579E-03 -.812E-04 -.310E-03
-.814E+02 -.649E+02 0.262E+03 0.117E+03 0.621E+02 -.273E+03 -.360E+02 0.272E+01 0.104E+02 0.214E-03 -.120E-03 0.149E-03
0.821E+02 -.560E+02 -.103E+03 -.890E+02 0.531E+02 0.121E+03 0.689E+01 0.282E+01 -.176E+02 0.537E-03 -.168E-03 0.211E-03
0.678E+02 -.112E+03 0.243E+03 -.339E+02 0.103E+03 -.241E+03 -.338E+02 0.860E+01 -.173E+01 0.146E-03 -.169E-03 0.134E-03
0.237E+03 -.228E+03 -.520E+02 -.221E+03 0.261E+03 0.434E+02 -.159E+02 -.331E+02 0.855E+01 0.197E-03 -.132E-03 0.117E-03
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0.467E+01 0.515E+02 -.916E+01 -.506E+01 -.530E+02 0.100E+02 0.207E+00 0.141E+01 -.805E+00 -.345E-03 0.809E-04 0.491E-03
0.102E+03 0.417E+02 -.205E+03 -.101E+03 -.570E+02 0.208E+03 -.105E+01 0.153E+02 -.322E+01 -.219E-04 -.225E-03 -.609E-04
0.340E+02 -.122E+03 0.807E+02 -.489E+02 0.123E+03 -.865E+02 0.148E+02 -.640E+00 0.574E+01 -.496E-03 -.149E-03 0.690E-04
-.481E+02 0.134E+03 0.539E+00 0.471E+02 -.135E+03 -.209E+00 0.997E+00 0.734E+00 -.427E+00 -.239E-03 0.128E-03 -.337E-03
-.737E+02 0.812E+02 -.214E+03 0.606E+02 -.865E+02 0.219E+03 0.133E+02 0.534E+01 -.558E+01 0.183E-03 0.158E-03 -.973E-04
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0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.273E-04 0.241E-05 0.149E-04
0.976E+01 -.738E+02 -.428E+02 -.863E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.162E-04 -.301E-04 0.161E-04
0.459E+02 -.464E+02 0.776E+02 -.521E+02 0.498E+02 -.815E+02 0.613E+01 -.336E+01 0.394E+01 0.593E-04 -.393E-04 0.363E-04
0.272E+02 0.633E+02 -.495E+02 -.279E+02 -.656E+02 0.543E+02 0.718E+00 0.230E+01 -.482E+01 0.416E-04 0.292E-04 -.582E-05
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0.723E+02 0.143E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.171E-06 0.879E-05 -.199E-04
0.571E+02 0.406E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.942E-05 0.230E-05 0.431E-04
0.343E+01 0.677E+02 0.277E+02 -.178E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.440E-04 -.997E-05 -.526E-05
0.648E+02 -.600E+02 0.934E+02 -.694E+02 0.640E+02 -.990E+02 0.458E+01 -.399E+01 0.566E+01 0.304E-04 -.293E-04 0.132E-04
0.114E+03 0.117E+00 -.450E+02 -.121E+03 -.197E+01 0.483E+02 0.736E+01 0.185E+01 -.336E+01 0.138E-04 -.153E-04 0.285E-04
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0.979E+01 -.630E+02 -.274E+02 -.985E+01 0.655E+02 0.293E+02 0.658E-01 -.246E+01 -.190E+01 0.160E-04 -.103E-03 0.303E-04
-.933E+01 0.408E+02 -.896E+01 0.108E+02 -.429E+02 0.105E+02 -.150E+01 0.206E+01 -.161E+01 -.141E-03 0.312E-04 -.860E-05
-.473E+01 0.233E+02 0.583E+02 0.488E+01 -.242E+02 -.616E+02 -.196E+00 0.709E+00 0.307E+01 -.844E-04 0.162E-04 0.438E-04
0.273E+02 0.603E+02 -.183E+01 -.292E+02 -.623E+02 0.589E+00 0.193E+01 0.204E+01 0.125E+01 0.264E-04 0.122E-03 0.732E-04
-.148E+02 0.445E+02 -.327E+02 0.173E+02 -.459E+02 0.339E+02 -.247E+01 0.146E+01 -.123E+01 -.152E-03 0.116E-03 -.280E-04
0.872E+02 -.192E+02 -.265E+02 -.940E+02 0.215E+02 0.253E+02 0.677E+01 -.226E+01 0.113E+01 0.337E-03 -.117E-03 0.429E-04
-.177E+02 -.433E+02 -.794E+02 0.211E+02 0.475E+02 0.842E+02 -.339E+01 -.422E+01 -.474E+01 -.173E-03 -.206E-03 -.255E-03
-.391E+02 -.378E+02 0.693E+02 0.443E+02 0.398E+02 -.741E+02 -.519E+01 -.213E+01 0.455E+01 -.124E-03 -.211E-04 0.425E-04
0.681E+01 -.550E+02 -.593E+02 -.588E+01 0.583E+02 0.658E+02 -.121E+01 -.324E+01 -.640E+01 -.105E-03 -.529E-04 -.740E-04
-.219E+02 -.110E+02 -.862E+02 0.213E+02 0.111E+02 0.914E+02 0.566E+00 -.998E-01 -.523E+01 -.137E-04 0.252E-04 -.125E-04
-.952E+02 0.158E+02 -.780E+01 0.100E+03 -.176E+02 0.696E+01 -.491E+01 0.183E+01 0.846E+00 -.265E-04 0.198E-04 -.116E-04
-.380E+02 -.630E+02 0.753E+02 0.410E+02 0.698E+02 -.782E+02 -.300E+01 -.680E+01 0.287E+01 -.189E-04 -.137E-04 -.115E-04
0.126E+02 -.521E+01 -.841E+02 -.127E+02 0.421E+01 0.897E+02 0.211E+00 0.109E+01 -.536E+01 -.510E-04 0.481E-04 -.228E-04
0.327E+02 0.254E+02 0.906E+00 -.359E+02 -.296E+02 -.332E+01 0.314E+01 0.392E+01 0.240E+01 -.445E-04 0.501E-04 0.385E-05
0.383E+02 -.687E+02 -.110E+02 -.405E+02 0.735E+02 0.101E+02 0.225E+01 -.472E+01 0.902E+00 -.244E-04 -.172E-04 0.889E-05
0.106E+02 -.825E+02 0.140E+02 -.107E+02 0.874E+02 -.162E+02 0.171E+00 -.493E+01 0.213E+01 -.139E-04 -.109E-05 0.504E-06
0.355E+01 -.361E+02 -.736E+02 -.332E+01 0.367E+02 0.790E+02 -.227E+00 -.556E+00 -.532E+01 -.122E-04 -.125E-04 0.653E-04
0.613E+02 -.161E+02 -.352E+00 -.661E+02 0.138E+02 -.749E+00 0.474E+01 0.232E+01 0.110E+01 -.495E-04 -.358E-04 0.267E-05
-.361E+02 -.894E+02 0.869E+02 0.382E+02 0.957E+02 -.920E+02 -.203E+01 -.628E+01 0.504E+01 -.177E-04 -.542E-04 -.631E-05
-.381E+02 -.906E+02 -.711E+02 0.385E+02 0.967E+02 0.768E+02 -.357E+00 -.607E+01 -.570E+01 -.132E-04 0.214E-04 0.604E-04
-.481E+02 0.153E+02 0.517E+02 0.488E+02 -.155E+02 -.546E+02 -.727E+00 0.155E+00 0.298E+01 0.401E-04 0.378E-04 -.499E-04
-.727E+02 0.258E+02 -.192E+02 0.751E+02 -.267E+02 0.209E+02 -.243E+01 0.837E+00 -.171E+01 0.838E-04 0.143E-04 -.365E-04
0.361E+02 0.459E+02 0.631E+00 -.388E+02 -.472E+02 0.356E+00 0.264E+01 0.133E+01 -.982E+00 -.107E-03 -.587E-05 -.116E-04
0.553E+01 0.260E+01 0.537E+02 -.606E+01 -.843E+00 -.561E+02 0.545E+00 -.178E+01 0.247E+01 -.614E-04 0.416E-04 -.421E-04
0.338E+02 -.131E+01 -.303E+02 -.362E+02 0.336E+01 0.305E+02 0.233E+01 -.203E+01 -.221E+00 -.153E-03 0.536E-04 -.380E-04
0.169E+02 0.586E+02 -.257E+02 -.180E+02 -.614E+02 0.261E+02 0.108E+01 0.286E+01 -.413E+00 -.101E-03 -.714E-04 -.355E-04
-.298E+02 -.571E+02 -.562E+02 0.311E+02 0.637E+02 0.578E+02 -.131E+01 -.675E+01 -.169E+01 0.596E-04 0.332E-03 0.768E-04
-.766E+02 0.572E+02 -.455E+02 0.819E+02 -.612E+02 0.469E+02 -.557E+01 0.404E+01 -.150E+01 0.269E-03 -.171E-03 0.593E-04
-.713E+02 0.120E+02 0.652E+02 0.765E+02 -.104E+02 -.701E+02 -.518E+01 -.156E+01 0.481E+01 0.126E-03 0.518E-04 -.107E-03
-.359E+02 0.839E+02 -.330E+02 0.379E+02 -.894E+02 0.375E+02 -.195E+01 0.542E+01 -.436E+01 0.422E-04 -.115E-03 0.972E-04
-----------------------------------------------------------------------------------------------
0.377E+02 -.583E+02 -.318E+02 0.284E-12 0.199E-12 0.639E-13 -.377E+02 0.582E+02 0.318E+02 -.137E-02 0.417E-03 0.326E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46600 10.53614 4.90107 0.010298 -0.007758 -0.006132
8.02578 7.93300 4.16915 -0.000262 -0.012884 0.006485
4.11877 9.11101 3.42024 0.000702 -0.002575 -0.004734
19.34276 12.78125 7.28746 0.129946 0.062638 0.018726
16.48720 11.63962 7.34071 -0.056454 0.048446 0.044763
17.84152 15.52298 7.28644 -0.003505 -0.012216 -0.004325
8.08418 9.79644 4.27491 0.020503 0.006135 0.006145
5.06530 10.70477 3.68578 0.013243 -0.006021 0.018042
10.82950 10.78028 5.41570 -0.034396 0.038841 -0.030678
13.47839 9.47825 5.41003 0.195711 0.057046 0.052597
11.25721 8.43994 7.28567 0.002506 -0.073979 -0.037339
18.16864 11.50680 6.57766 0.173124 0.060002 -0.102787
19.26960 14.51289 6.61559 -0.030368 0.009821 -0.026819
19.06295 8.45052 6.51604 0.063207 0.009197 -0.002155
17.12137 6.41889 5.46049 -0.056264 0.109574 -0.017185
16.95810 7.34233 8.37862 0.100274 -0.046721 0.155069
8.46165 10.45690 2.80722 -0.009421 -0.004433 -0.021114
9.28526 10.20360 5.33787 -0.058907 -0.012837 -0.014716
5.80113 11.22379 2.27335 -0.006070 0.012555 -0.013597
4.00546 11.92590 4.09102 -0.029896 0.008188 0.013437
18.07879 11.67027 4.92719 -0.019215 0.045872 0.134430
18.74747 10.00939 6.93374 0.040291 -0.049398 -0.001926
19.14204 14.29702 4.95753 0.016373 -0.002675 0.015197
20.69509 15.34116 6.85143 0.032105 -0.002347 -0.021002
11.86747 9.52133 6.04151 -0.183690 -0.053314 0.053255
10.38418 9.19384 8.56340 0.008793 -0.011568 0.019976
14.09697 11.09092 5.46994 -0.117100 0.068092 -0.095818
17.70570 7.40818 6.78989 -0.042426 -0.050246 -0.097436
18.01896 7.71563 9.68362 0.225503 0.067294 0.108610
18.16842 5.16780 4.89860 -0.072308 0.028667 -0.003672
6.11825 9.96368 5.77812 -0.004651 0.000343 0.003322
6.70202 11.55245 5.26377 -0.002289 0.004977 -0.004437
7.69641 10.86050 2.34565 0.009625 -0.006200 0.005256
7.87090 7.47267 5.15625 -0.002590 -0.005332 0.010314
8.97703 7.55149 3.76800 0.002059 0.000733 -0.000649
7.22232 7.59060 3.49912 -0.000983 0.005126 -0.001141
3.32344 9.23552 2.66941 -0.001929 -0.001012 -0.000438
3.65304 8.75654 4.35345 -0.000845 0.004426 -0.004589
4.79147 8.31528 3.06622 -0.006160 -0.006532 -0.002133
5.24545 11.68426 1.62457 0.002980 -0.001667 0.004790
3.15321 11.68072 4.48213 0.011316 -0.006493 -0.002297
11.31913 11.17987 4.06850 0.002740 0.000777 -0.016402
10.79443 11.95624 6.33049 0.006623 0.016141 0.022358
14.22440 8.45075 6.21282 -0.028127 0.059194 -0.054029
13.56806 9.13955 3.97181 -0.051455 -0.153676 -0.214375
10.31536 7.45537 6.67758 0.004465 0.007411 0.011753
12.44319 7.75313 7.86980 0.000028 0.007614 0.002348
9.43744 9.52362 8.39841 -0.059978 0.016699 -0.010589
10.86436 9.80152 9.22171 0.014932 0.030724 0.037533
14.83720 11.38036 4.83468 0.001640 -0.074930 -0.219337
14.27321 11.53147 6.36732 -0.274822 0.049198 0.073415
19.21542 12.81105 8.38341 0.004685 -0.003996 -0.009058
20.36334 12.40656 7.10178 0.082729 0.025913 0.003378
18.45520 12.51621 4.59833 -0.040801 -0.056661 0.027377
16.45956 11.43280 8.41385 0.154256 0.079656 0.240546
15.86610 10.87682 6.86676 0.000647 -0.178585 -0.011328
16.02141 12.61947 7.14980 0.053260 0.007302 0.057900
17.81821 16.53150 6.84541 0.003741 -0.001392 0.000466
17.90278 15.63315 8.38088 0.002610 0.002509 -0.008114
16.87899 15.04012 7.05891 0.003065 0.004888 0.002279
19.38067 15.04628 4.38896 0.001132 -0.002792 -0.002079
20.70761 16.04166 7.51985 -0.003031 0.028472 0.024860
19.41029 8.35105 5.06392 -0.009851 0.000983 0.018124
20.23983 8.04547 7.33810 -0.000238 0.002494 -0.003723
15.86543 5.78482 5.95334 0.007223 -0.008941 0.005481
16.87254 7.28113 4.26756 0.013076 -0.026695 0.032905
15.84809 8.33023 8.48344 -0.038410 0.023655 -0.003179
16.44800 5.95148 8.56288 -0.006777 0.018613 -0.021623
18.21782 8.69054 9.91555 -0.058445 -0.188930 -0.058088
18.83448 7.13295 9.88831 -0.206663 0.122218 -0.068693
18.90528 5.39123 4.23707 0.066571 0.010719 -0.062005
18.45311 4.41510 5.51731 0.036345 -0.090346 0.048604
-----------------------------------------------------------------------------------
total drift: 0.006077 -0.047958 -0.013865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3111403245 eV
energy without entropy= -383.3610943136 energy(sigma->0) = -383.32779165
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.183
5 0.675 1.520 0.018 2.213
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.959 0.318 1.949
9 0.678 0.962 0.267 1.907
10 0.680 0.992 0.242 1.915
11 0.679 0.982 0.236 1.898
12 0.667 0.967 0.339 1.973
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.895
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.945 0.010 4.199
22 1.234 2.979 0.005 4.218
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.200 0.006 3.180
26 0.963 2.238 0.014 3.215
27 0.969 2.234 0.014 3.217
28 0.975 2.197 0.006 3.177
29 0.961 2.234 0.014 3.209
30 0.964 2.236 0.014 3.215
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 0.151
45 0.153 0.001 0.000 0.154
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 0.166
50 0.161 0.004 0.000 0.165
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.163 0.002 0.000 0.165
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 0.163
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 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.82 3.04 91.98
total amount of memory used by VASP MPI-rank0 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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): 750.103
User time (sec): 659.874
System time (sec): 90.229
Elapsed time (sec): 750.047
Maximum memory used (kb): 1304848.
Average memory used (kb): N/A
Minor page faults: 390495
Major page faults: 0
Voluntary context switches: 13223