iterations/neb0_image05_iter42_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 07:00:04
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 0.325- 31 1.10 32 1.10 8 1.85 7 1.87
2 0.267 0.396 0.279- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.138 0.455 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.654 0.643 0.485- 53 1.09 52 1.11 12 1.77 13 1.85
5 0.570 0.588 0.532- 55 1.11 57 1.23 56 1.30 12 1.84
6 0.595 0.777 0.486- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.269 0.489 0.285- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.169 0.534 0.245- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.360 0.540 0.362- 42 1.46 43 1.48 18 1.65 25 1.74
10 0.439 0.468 0.338- 45 1.47 44 1.60 25 1.73 27 2.00
11 0.374 0.421 0.488- 47 1.49 46 1.50 26 1.73 25 1.75
12 0.616 0.581 0.452- 22 1.65 21 1.75 4 1.77 5 1.84
13 0.644 0.728 0.439- 24 1.67 23 1.68 4 1.85 6 1.89
14 0.636 0.423 0.436- 64 1.49 63 1.52 22 1.63 28 1.74
15 0.572 0.321 0.366- 65 1.49 66 1.51 30 1.71 28 1.73
16 0.564 0.367 0.556- 67 1.48 68 1.51 28 1.76 29 1.80
17 0.281 0.517 0.184- 33 0.98 7 1.66
18 0.308 0.512 0.356- 9 1.65 7 1.65
19 0.193 0.563 0.151- 40 0.98 8 1.67
20 0.134 0.593 0.276- 41 0.97 8 1.66
21 0.595 0.588 0.343- 54 1.02 12 1.75
22 0.630 0.501 0.463- 14 1.63 12 1.65
23 0.638 0.715 0.329- 61 0.97 13 1.68
24 0.691 0.771 0.454- 62 0.95 13 1.67
25 0.391 0.473 0.401- 10 1.73 9 1.74 11 1.75
26 0.345 0.459 0.573- 48 1.01 49 1.03 11 1.73
27 0.437 0.565 0.306- 51 1.07 10 2.00
28 0.591 0.370 0.452- 15 1.73 14 1.74 16 1.76
29 0.603 0.386 0.643- 70 0.96 69 0.99 16 1.80
30 0.603 0.258 0.322- 71 1.02 72 1.04 15 1.71
31 0.204 0.499 0.383- 1 1.10
32 0.225 0.578 0.348- 1 1.10
33 0.258 0.543 0.154- 17 0.98
34 0.262 0.371 0.343- 2 1.10
35 0.299 0.376 0.253- 2 1.10
36 0.240 0.380 0.234- 2 1.10
37 0.111 0.463 0.178- 3 1.10
38 0.122 0.439 0.291- 3 1.10
39 0.159 0.414 0.205- 3 1.10
40 0.173 0.585 0.108- 19 0.98
41 0.105 0.581 0.301- 20 0.97
42 0.376 0.559 0.273- 9 1.46
43 0.360 0.598 0.423- 9 1.48
44 0.474 0.434 0.405- 10 1.60
45 0.448 0.438 0.249- 10 1.47
46 0.343 0.371 0.446- 11 1.50
47 0.415 0.387 0.523- 11 1.49
48 0.314 0.476 0.560- 26 1.01
49 0.361 0.491 0.615- 26 1.03
50 0.487 0.558 0.311-
51 0.432 0.584 0.372- 27 1.07
52 0.644 0.641 0.556- 4 1.11
53 0.688 0.628 0.474- 4 1.09
54 0.612 0.623 0.309- 21 1.02
55 0.565 0.587 0.606- 5 1.11
56 0.568 0.527 0.504- 5 1.30
57 0.542 0.624 0.494- 5 1.23
58 0.594 0.827 0.455- 6 1.10
59 0.597 0.783 0.559- 6 1.10
60 0.563 0.753 0.471- 6 1.10
61 0.646 0.752 0.290- 23 0.97
62 0.691 0.804 0.500- 24 0.95
63 0.647 0.419 0.337- 14 1.52
64 0.676 0.403 0.491- 14 1.49
65 0.529 0.291 0.398- 15 1.49
66 0.562 0.365 0.286- 15 1.51
67 0.527 0.415 0.571- 16 1.48
68 0.549 0.296 0.571- 16 1.51
69 0.606 0.434 0.661- 29 0.99
70 0.627 0.357 0.660- 29 0.96
71 0.629 0.269 0.280- 30 1.02
72 0.613 0.218 0.364- 30 1.04
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)
0.215801670 0.527308340 0.325135600
0.267309080 0.395938710 0.279036650
0.137569430 0.454893450 0.227874960
0.653806400 0.643365000 0.485009350
0.569714950 0.588104810 0.532186950
0.595232440 0.776909810 0.485699200
0.269132220 0.489051170 0.285239540
0.169309440 0.534325880 0.244726080
0.359915870 0.539871990 0.361745420
0.439456970 0.467686250 0.337699260
0.374334810 0.420700840 0.487777170
0.615582400 0.580521180 0.451635710
0.643962400 0.728144630 0.439117060
0.636320480 0.422692150 0.436476250
0.571551310 0.320776460 0.365660120
0.563847090 0.366707160 0.556232640
0.281227180 0.516972370 0.183920750
0.308279780 0.512045510 0.356022320
0.192757830 0.562670510 0.151312260
0.133796950 0.593114550 0.276422430
0.594505440 0.587702210 0.343328610
0.629554040 0.501219720 0.462709200
0.638311240 0.715215030 0.329241620
0.691015740 0.771191550 0.453949910
0.391394930 0.473371510 0.401372130
0.345021990 0.458672700 0.572848870
0.436816200 0.564624420 0.305869950
0.590510060 0.370328710 0.451837480
0.602940050 0.386190810 0.643091240
0.603384620 0.257556060 0.322324800
0.204317190 0.498605650 0.383494810
0.224525100 0.578043820 0.348396480
0.257715150 0.542662490 0.154432230
0.261852360 0.371470390 0.343474500
0.298786070 0.375761030 0.252757920
0.240466780 0.379951090 0.233903770
0.111116780 0.462733570 0.177929690
0.121640710 0.438501890 0.290581060
0.159239070 0.414073700 0.204514550
0.173213150 0.585357690 0.108400810
0.105049200 0.580602810 0.301389450
0.376092290 0.559145920 0.273395070
0.359920200 0.597537240 0.423273060
0.474160260 0.433899510 0.404522750
0.448126960 0.438035740 0.249467870
0.343408980 0.371011510 0.446217860
0.415140310 0.387291020 0.523271970
0.314173120 0.476201080 0.559658370
0.360965960 0.491349070 0.614765670
0.487006370 0.558147780 0.310931870
0.431893630 0.583672490 0.371785030
0.643884280 0.641347930 0.556419780
0.688148850 0.627979290 0.474176580
0.612189120 0.622998840 0.308880190
0.564953250 0.586513720 0.605763610
0.568259220 0.526965500 0.503537150
0.542429100 0.623767270 0.493764180
0.594006270 0.827216740 0.455492990
0.597017150 0.782810250 0.558792170
0.562903830 0.753310640 0.470856110
0.646223300 0.751720710 0.289980120
0.690907620 0.803639100 0.500437650
0.646988340 0.418515180 0.337391500
0.675720530 0.403359690 0.490608380
0.529003920 0.290577650 0.398121960
0.562456460 0.364740150 0.285722120
0.527350150 0.415199930 0.571343620
0.548880170 0.295740350 0.571275520
0.605938550 0.433856170 0.660957990
0.627267230 0.357335030 0.660045830
0.628732670 0.269428320 0.280364410
0.613245060 0.218351480 0.363808260
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)
0.21580167 0.52730834 0.32513560
0.26730908 0.39593871 0.27903665
0.13756943 0.45489345 0.22787496
0.65380640 0.64336500 0.48500935
0.56971495 0.58810481 0.53218695
0.59523244 0.77690981 0.48569920
0.26913222 0.48905117 0.28523954
0.16930944 0.53432588 0.24472608
0.35991587 0.53987199 0.36174542
0.43945697 0.46768625 0.33769926
0.37433481 0.42070084 0.48777717
0.61558240 0.58052118 0.45163571
0.64396240 0.72814463 0.43911706
0.63632048 0.42269215 0.43647625
0.57155131 0.32077646 0.36566012
0.56384709 0.36670716 0.55623264
0.28122718 0.51697237 0.18392075
0.30827978 0.51204551 0.35602232
0.19275783 0.56267051 0.15131226
0.13379695 0.59311455 0.27642243
0.59450544 0.58770221 0.34332861
0.62955404 0.50121972 0.46270920
0.63831124 0.71521503 0.32924162
0.69101574 0.77119155 0.45394991
0.39139493 0.47337151 0.40137213
0.34502199 0.45867270 0.57284887
0.43681620 0.56462442 0.30586995
0.59051006 0.37032871 0.45183748
0.60294005 0.38619081 0.64309124
0.60338462 0.25755606 0.32232480
0.20431719 0.49860565 0.38349481
0.22452510 0.57804382 0.34839648
0.25771515 0.54266249 0.15443223
0.26185236 0.37147039 0.34347450
0.29878607 0.37576103 0.25275792
0.24046678 0.37995109 0.23390377
0.11111678 0.46273357 0.17792969
0.12164071 0.43850189 0.29058106
0.15923907 0.41407370 0.20451455
0.17321315 0.58535769 0.10840081
0.10504920 0.58060281 0.30138945
0.37609229 0.55914592 0.27339507
0.35992020 0.59753724 0.42327306
0.47416026 0.43389951 0.40452275
0.44812696 0.43803574 0.24946787
0.34340898 0.37101151 0.44621786
0.41514031 0.38729102 0.52327197
0.31417312 0.47620108 0.55965837
0.36096596 0.49134907 0.61476567
0.48700637 0.55814778 0.31093187
0.43189363 0.58367249 0.37178503
0.64388428 0.64134793 0.55641978
0.68814885 0.62797929 0.47417658
0.61218912 0.62299884 0.30888019
0.56495325 0.58651372 0.60576361
0.56825922 0.52696550 0.50353715
0.54242910 0.62376727 0.49376418
0.59400627 0.82721674 0.45549299
0.59701715 0.78281025 0.55879217
0.56290383 0.75331064 0.47085611
0.64622330 0.75172071 0.28998012
0.69090762 0.80363910 0.50043765
0.64698834 0.41851518 0.33739150
0.67572053 0.40335969 0.49060838
0.52900392 0.29057765 0.39812196
0.56245646 0.36474015 0.28572212
0.52735015 0.41519993 0.57134362
0.54888017 0.29574035 0.57127552
0.60593855 0.43385617 0.66095799
0.62726723 0.35733503 0.66004583
0.62873267 0.26942832 0.28036441
0.61324506 0.21835148 0.36380826
position of ions in cartesian coordinates (Angst):
6.47405010 10.54616680 4.87703400
8.01927240 7.91877420 4.18554975
4.12708290 9.09786900 3.41812440
19.61419200 12.86730000 7.27514025
17.09144850 11.76209620 7.98280425
17.85697320 15.53819620 7.28548800
8.07396660 9.78102340 4.27859310
5.07928320 10.68651760 3.67089120
10.79747610 10.79743980 5.42618130
13.18370910 9.35372500 5.06548890
11.23004430 8.41401680 7.31665755
18.46747200 11.61042360 6.77453565
19.31887200 14.56289260 6.58675590
19.08961440 8.45384300 6.54714375
17.14653930 6.41552920 5.48490180
16.91541270 7.33414320 8.34348960
8.43681540 10.33944740 2.75881125
9.24839340 10.24091020 5.34033480
5.78273490 11.25341020 2.26968390
4.01390850 11.86229100 4.14633645
17.83516320 11.75404420 5.14992915
18.88662120 10.02439440 6.94063800
19.14933720 14.30430060 4.93862430
20.73047220 15.42383100 6.80924865
11.74184790 9.46743020 6.02058195
10.35065970 9.17345400 8.59273305
13.10448600 11.29248840 4.58804925
17.71530180 7.40657420 6.77756220
18.08820150 7.72381620 9.64636860
18.10153860 5.15112120 4.83487200
6.12951570 9.97211300 5.75242215
6.73575300 11.56087640 5.22594720
7.73145450 10.85324980 2.31648345
7.85557080 7.42940780 5.15211750
8.96358210 7.51522060 3.79136880
7.21400340 7.59902180 3.50855655
3.33350340 9.25467140 2.66894535
3.64922130 8.77003780 4.35871590
4.77717210 8.28147400 3.06771825
5.19639450 11.70715380 1.62601215
3.15147600 11.61205620 4.52084175
11.28276870 11.18291840 4.10092605
10.79760600 11.95074480 6.34909590
14.22480780 8.67799020 6.06784125
13.44380880 8.76071480 3.74201805
10.30226940 7.42023020 6.69326790
12.45420930 7.74582040 7.84907955
9.42519360 9.52402160 8.39487555
10.82897880 9.82698140 9.22148505
14.61019110 11.16295560 4.66397805
12.95680890 11.67344980 5.57677545
19.31652840 12.82695860 8.34629670
20.64446550 12.55958580 7.11264870
18.36567360 12.45997680 4.63320285
16.94859750 11.73027440 9.08645415
17.04777660 10.53931000 7.55305725
16.27287300 12.47534540 7.40646270
17.82018810 16.54433480 6.83239485
17.91051450 15.65620500 8.38188255
16.88711490 15.06621280 7.06284165
19.38669900 15.03441420 4.34970180
20.72722860 16.07278200 7.50656475
19.40965020 8.37030360 5.06087250
20.27161590 8.06719380 7.35912570
15.87011760 5.81155300 5.97182940
16.87369380 7.29480300 4.28583180
15.82050450 8.30399860 8.57015430
16.46640510 5.91480700 8.56913280
18.17815650 8.67712340 9.91436985
18.81801690 7.14670060 9.90068745
18.86198010 5.38856640 4.20546615
18.39735180 4.36702960 5.45712390
--------------------------------------------------------------------------------------------------------
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 563020. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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 2394
Maximum index for augmentation-charges 1425 (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) : 0.1435474E+04 (-0.4414342E+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 = 14535.06429914
-Hartree energ DENC = -20071.30579002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.24267457
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05823416
eigenvalues EBANDS = -1097.43505347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1435.47431657 eV
energy without entropy = 1435.41608242 energy(sigma->0) = 1435.45490519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1198347E+04 (-0.1124056E+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 = 14535.06429914
-Hartree energ DENC = -20071.30579002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.24267457
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04362952
eigenvalues EBANDS = -2295.76749442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 237.12727098 eV
energy without entropy = 237.08364146 energy(sigma->0) = 237.11272781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5923457E+03 (-0.5881625E+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 = 14535.06429914
-Hartree energ DENC = -20071.30579002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.24267457
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01191852
eigenvalues EBANDS = -2888.08148283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.21842844 eV
energy without entropy = -355.23034695 energy(sigma->0) = -355.22240128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7039571E+02 (-0.7002864E+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 = 14535.06429914
-Hartree energ DENC = -20071.30579002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.24267457
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2958.47687184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.61414013 eV
energy without entropy = -425.62573596 energy(sigma->0) = -425.61800541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1657594E+01 (-0.1653444E+01)
number of electron 183.9999928 magnetization
augmentation part 8.1616304 magnetization
Broyden mixing:
rms(total) = 0.42117E+01 rms(broyden)= 0.42093E+01
rms(prec ) = 0.43711E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20071.30579002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.24267457
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2960.13446564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.27173393 eV
energy without entropy = -427.28332976 energy(sigma->0) = -427.27559921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4451677E+02 (-0.1475696E+02)
number of electron 183.9999927 magnetization
augmentation part 6.2243564 magnetization
Broyden mixing:
rms(total) = 0.20673E+01 rms(broyden)= 0.20664E+01
rms(prec ) = 0.21044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
1.1290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20492.95866271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.97834609
PAW double counting = 10031.90030570 -9886.25000757
entropy T*S EENTRO = 0.03853803
eigenvalues EBANDS = -2513.76949200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75496773 eV
energy without entropy = -382.79350576 energy(sigma->0) = -382.76781374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3354326E+01 (-0.1137189E+01)
number of electron 183.9999929 magnetization
augmentation part 5.9842359 magnetization
Broyden mixing:
rms(total) = 0.10262E+01 rms(broyden)= 0.10260E+01
rms(prec ) = 0.10514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
1.2752 1.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20623.45931726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.41046239
PAW double counting = 14682.20531572 -14537.13090814
entropy T*S EENTRO = 0.05106236
eigenvalues EBANDS = -2386.78326117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.40064136 eV
energy without entropy = -379.45170372 energy(sigma->0) = -379.41766214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1420820E+01 (-0.1901587E+00)
number of electron 183.9999928 magnetization
augmentation part 6.0573756 magnetization
Broyden mixing:
rms(total) = 0.42868E+00 rms(broyden)= 0.42863E+00
rms(prec ) = 0.44763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.2760 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20700.58404348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.55091714
PAW double counting = 16923.64821173 -16778.78492206
entropy T*S EENTRO = 0.04339565
eigenvalues EBANDS = -2312.15938490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.97982118 eV
energy without entropy = -378.02321682 energy(sigma->0) = -377.99428639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5175375E+00 (-0.1325721E+00)
number of electron 183.9999928 magnetization
augmentation part 6.0369517 magnetization
Broyden mixing:
rms(total) = 0.11436E+00 rms(broyden)= 0.11420E+00
rms(prec ) = 0.13282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
2.3208 1.0571 1.0571 0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20782.42862260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.54564647
PAW double counting = 18545.51351068 -18400.90056196
entropy T*S EENTRO = 0.03336243
eigenvalues EBANDS = -2233.53162345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.46228369 eV
energy without entropy = -377.49564612 energy(sigma->0) = -377.47340450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7245585E-01 (-0.1000961E-01)
number of electron 183.9999928 magnetization
augmentation part 6.0292535 magnetization
Broyden mixing:
rms(total) = 0.10075E+00 rms(broyden)= 0.10069E+00
rms(prec ) = 0.11754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
2.2886 1.1488 0.9957 0.9942 0.9942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20800.47520933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05846094
PAW double counting = 18623.96173046 -18479.32680693
entropy T*S EENTRO = 0.05784192
eigenvalues EBANDS = -2215.97184965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.38982784 eV
energy without entropy = -377.44766977 energy(sigma->0) = -377.40910848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4482605E-02 (-0.1024322E-01)
number of electron 183.9999928 magnetization
augmentation part 6.0200143 magnetization
Broyden mixing:
rms(total) = 0.76858E-01 rms(broyden)= 0.76677E-01
rms(prec ) = 0.91203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
2.2080 1.5883 1.0264 1.0264 0.7564 0.7564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20813.24128265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.28090261
PAW double counting = 18619.04150432 -18474.35806369
entropy T*S EENTRO = 0.02208892
eigenvalues EBANDS = -2203.43649949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.38534524 eV
energy without entropy = -377.40743416 energy(sigma->0) = -377.39270821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2568392E-01 (-0.2842837E-02)
number of electron 183.9999928 magnetization
augmentation part 6.0193498 magnetization
Broyden mixing:
rms(total) = 0.84639E-01 rms(broyden)= 0.84566E-01
rms(prec ) = 0.98702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
2.1069 2.1069 1.0759 1.0759 0.7992 0.7272 0.7272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20825.70101284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.47579470
PAW double counting = 18604.26700344 -18459.54112921
entropy T*S EENTRO = 0.03869475
eigenvalues EBANDS = -2191.20501691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.35966132 eV
energy without entropy = -377.39835607 energy(sigma->0) = -377.37255957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2933241E-01 (-0.1307907E-01)
number of electron 183.9999928 magnetization
augmentation part 6.0220777 magnetization
Broyden mixing:
rms(total) = 0.44478E-01 rms(broyden)= 0.44135E-01
rms(prec ) = 0.55642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
2.3469 2.3469 1.0770 1.0770 0.9301 0.9301 0.6452 0.6452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20837.68994229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.67290101
PAW double counting = 18591.09385766 -18446.34128818
entropy T*S EENTRO = 0.06282249
eigenvalues EBANDS = -2179.43468435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.33032891 eV
energy without entropy = -377.39315140 energy(sigma->0) = -377.35126974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1315261E-02 (-0.8996859E-02)
number of electron 183.9999928 magnetization
augmentation part 6.0158169 magnetization
Broyden mixing:
rms(total) = 0.65199E-01 rms(broyden)= 0.64999E-01
rms(prec ) = 0.75880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
2.4626 2.4626 1.1747 1.1747 0.9916 0.9916 0.7024 0.7024 0.3735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20850.26793888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.86581905
PAW double counting = 18583.12570627 -18438.34647972
entropy T*S EENTRO = 0.06615861
eigenvalues EBANDS = -2167.07828373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.32901365 eV
energy without entropy = -377.39517226 energy(sigma->0) = -377.35106652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2538277E-02 (-0.4579414E-02)
number of electron 183.9999928 magnetization
augmentation part 6.0191981 magnetization
Broyden mixing:
rms(total) = 0.31908E-01 rms(broyden)= 0.31733E-01
rms(prec ) = 0.38630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
2.6560 2.6560 1.1376 1.1376 0.6902 0.6902 0.8875 0.8726 0.5236 0.5236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20858.41264026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.95923428
PAW double counting = 18568.62245056 -18423.82956460
entropy T*S EENTRO = 0.07234376
eigenvalues EBANDS = -2159.04430385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.32647537 eV
energy without entropy = -377.39881914 energy(sigma->0) = -377.35058996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5948844E-03 (-0.5687210E-03)
number of electron 183.9999928 magnetization
augmentation part 6.0180762 magnetization
Broyden mixing:
rms(total) = 0.18847E-01 rms(broyden)= 0.18824E-01
rms(prec ) = 0.25408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
2.7476 2.7476 1.1313 1.1313 0.9713 0.8679 0.7156 0.7156 0.7289 0.7289
0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20864.42790930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.03684130
PAW double counting = 18562.13707595 -18417.33457106
entropy T*S EENTRO = 0.07305663
eigenvalues EBANDS = -2153.11756851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.32707026 eV
energy without entropy = -377.40012689 energy(sigma->0) = -377.35142247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5109249E-02 (-0.3051188E-03)
number of electron 183.9999928 magnetization
augmentation part 6.0172556 magnetization
Broyden mixing:
rms(total) = 0.15344E-01 rms(broyden)= 0.15326E-01
rms(prec ) = 0.20926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
3.2859 2.6900 1.8320 1.1133 1.1133 0.6950 0.6950 0.8390 0.8390 0.7446
0.7446 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20870.32363035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08880560
PAW double counting = 18550.91362393 -18406.10534225
entropy T*S EENTRO = 0.07526958
eigenvalues EBANDS = -2147.28691075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.33217951 eV
energy without entropy = -377.40744908 energy(sigma->0) = -377.35726936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1200547E-01 (-0.4468095E-03)
number of electron 183.9999928 magnetization
augmentation part 6.0172841 magnetization
Broyden mixing:
rms(total) = 0.17110E-01 rms(broyden)= 0.17085E-01
rms(prec ) = 0.20057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
3.6513 2.5673 1.7356 1.1594 1.1594 0.9687 0.9687 0.6935 0.6935 0.7326
0.7326 0.4069 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20880.03041263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.15721867
PAW double counting = 18537.18543230 -18392.37440083
entropy T*S EENTRO = 0.07568520
eigenvalues EBANDS = -2137.66371243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.34418497 eV
energy without entropy = -377.41987017 energy(sigma->0) = -377.36941337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2220182E-02 (-0.2575769E-03)
number of electron 183.9999928 magnetization
augmentation part 6.0171338 magnetization
Broyden mixing:
rms(total) = 0.11640E-01 rms(broyden)= 0.11637E-01
rms(prec ) = 0.13973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
3.8560 2.5279 1.6306 1.3629 1.0667 1.0667 0.6942 0.6942 0.7352 0.7352
0.6479 0.6479 0.5562 0.4272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20882.36714925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.17903699
PAW double counting = 18536.20475687 -18391.39193450
entropy T*S EENTRO = 0.07624790
eigenvalues EBANDS = -2135.35336791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.34640515 eV
energy without entropy = -377.42265306 energy(sigma->0) = -377.37182112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3611681E-02 (-0.7808067E-04)
number of electron 183.9999928 magnetization
augmentation part 6.0166605 magnetization
Broyden mixing:
rms(total) = 0.74729E-02 rms(broyden)= 0.74691E-02
rms(prec ) = 0.96125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
4.5526 2.3170 2.3170 1.2581 0.9464 0.9464 1.0596 1.0596 0.9290 0.7008
0.7008 0.7290 0.7290 0.4160 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20884.30698713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19025007
PAW double counting = 18537.26159911 -18392.44713317
entropy T*S EENTRO = 0.07629529
eigenvalues EBANDS = -2133.43004575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.35001683 eV
energy without entropy = -377.42631213 energy(sigma->0) = -377.37544860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7235508E-02 (-0.6857178E-04)
number of electron 183.9999928 magnetization
augmentation part 6.0169996 magnetization
Broyden mixing:
rms(total) = 0.57114E-02 rms(broyden)= 0.57068E-02
rms(prec ) = 0.70142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
5.0463 2.3966 2.2508 1.3464 1.3464 0.6983 0.6983 1.0599 1.0599 0.9408
0.8122 0.8122 0.6656 0.6656 0.4224 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20887.95470020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.20502986
PAW double counting = 18538.99947000 -18394.18320124
entropy T*S EENTRO = 0.07659027
eigenvalues EBANDS = -2129.80644578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.35725234 eV
energy without entropy = -377.43384261 energy(sigma->0) = -377.38278243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4099059E-02 (-0.3208670E-04)
number of electron 183.9999928 magnetization
augmentation part 6.0165397 magnetization
Broyden mixing:
rms(total) = 0.40468E-02 rms(broyden)= 0.40439E-02
rms(prec ) = 0.50425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
5.7537 2.6962 2.3162 1.6627 1.6627 0.7003 0.7003 1.0830 1.0435 1.0435
0.8583 0.8583 0.6976 0.6976 0.6598 0.4188 0.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20889.52152319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.20969878
PAW double counting = 18538.88261788 -18394.06573370
entropy T*S EENTRO = 0.07645078
eigenvalues EBANDS = -2128.24886669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.36135140 eV
energy without entropy = -377.43780218 energy(sigma->0) = -377.38683499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6212634E-02 (-0.4949248E-04)
number of electron 183.9999928 magnetization
augmentation part 6.0165068 magnetization
Broyden mixing:
rms(total) = 0.71424E-02 rms(broyden)= 0.71304E-02
rms(prec ) = 0.80959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
6.3742 3.0262 2.2844 1.6147 1.6147 1.4285 0.6992 0.6992 0.9210 0.9210
0.9232 0.9232 0.7027 0.7027 0.7661 0.7661 0.4204 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20891.23961655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.20734845
PAW double counting = 18539.52847730 -18394.71196604
entropy T*S EENTRO = 0.07673738
eigenvalues EBANDS = -2126.53454931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.36756404 eV
energy without entropy = -377.44430141 energy(sigma->0) = -377.39314316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2905094E-02 (-0.1802583E-04)
number of electron 183.9999928 magnetization
augmentation part 6.0165095 magnetization
Broyden mixing:
rms(total) = 0.50414E-02 rms(broyden)= 0.50386E-02
rms(prec ) = 0.58226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
6.5837 3.1098 2.2890 1.7546 1.7546 1.3930 0.6992 0.6992 1.0104 1.0104
0.9669 0.9669 0.7412 0.7412 0.6623 0.6623 0.6237 0.4208 0.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20891.87875910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.20411328
PAW double counting = 18539.80691557 -18394.99037913
entropy T*S EENTRO = 0.07684732
eigenvalues EBANDS = -2125.89521182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37046913 eV
energy without entropy = -377.44731645 energy(sigma->0) = -377.39608490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1261713E-02 (-0.1835195E-04)
number of electron 183.9999928 magnetization
augmentation part 6.0163893 magnetization
Broyden mixing:
rms(total) = 0.16890E-02 rms(broyden)= 0.16523E-02
rms(prec ) = 0.19499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
7.0933 3.3968 2.3695 1.7537 1.7537 1.3096 1.2179 1.2179 0.6994 0.6994
0.9489 0.9489 0.8044 0.8044 0.8574 0.7008 0.7008 0.7344 0.4204 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20892.08193980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.20172082
PAW double counting = 18539.44922150 -18394.63260139
entropy T*S EENTRO = 0.07662056
eigenvalues EBANDS = -2125.69075727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37173084 eV
energy without entropy = -377.44835140 energy(sigma->0) = -377.39727103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1481479E-02 (-0.6083130E-05)
number of electron 183.9999928 magnetization
augmentation part 6.0163320 magnetization
Broyden mixing:
rms(total) = 0.11737E-02 rms(broyden)= 0.11694E-02
rms(prec ) = 0.13895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
7.4801 3.5148 2.2595 1.8588 1.8588 1.7801 0.6994 0.6994 1.0508 1.0508
1.1141 1.1141 0.7926 0.7926 0.8700 0.8700 0.6883 0.6883 0.6822 0.4204
0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20892.33614137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19976063
PAW double counting = 18540.27836268 -18395.46156459
entropy T*S EENTRO = 0.07652018
eigenvalues EBANDS = -2125.43615459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37321232 eV
energy without entropy = -377.44973250 energy(sigma->0) = -377.39871905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6155348E-03 (-0.1138000E-05)
number of electron 183.9999928 magnetization
augmentation part 6.0163307 magnetization
Broyden mixing:
rms(total) = 0.10327E-02 rms(broyden)= 0.10325E-02
rms(prec ) = 0.12185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
8.1013 4.1943 2.2879 2.2879 1.8472 1.8472 1.3256 1.3256 0.6994 0.6994
1.0935 1.0935 0.8095 0.8095 0.8910 0.8910 0.8737 0.6954 0.6954 0.6689
0.4204 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20892.45869680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19916220
PAW double counting = 18540.17831220 -18395.36142358
entropy T*S EENTRO = 0.07652308
eigenvalues EBANDS = -2125.31370970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37382786 eV
energy without entropy = -377.45035094 energy(sigma->0) = -377.39933555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8059901E-03 (-0.4625976E-05)
number of electron 183.9999928 magnetization
augmentation part 6.0163430 magnetization
Broyden mixing:
rms(total) = 0.56343E-03 rms(broyden)= 0.56183E-03
rms(prec ) = 0.65176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
8.2019 4.8154 2.5198 2.5198 1.8582 1.8582 1.1308 1.1308 0.6994 0.6994
1.1412 1.1412 1.1487 0.7999 0.7999 0.8938 0.8693 0.8693 0.6926 0.6926
0.6781 0.4204 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20892.54185216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19762280
PAW double counting = 18540.25534226 -18395.43855535
entropy T*S EENTRO = 0.07653025
eigenvalues EBANDS = -2125.22972637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37463385 eV
energy without entropy = -377.45116409 energy(sigma->0) = -377.40014393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2096184E-03 (-0.6543414E-06)
number of electron 183.9999928 magnetization
augmentation part 6.0162928 magnetization
Broyden mixing:
rms(total) = 0.51057E-03 rms(broyden)= 0.51033E-03
rms(prec ) = 0.59048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5889
8.3531 5.0864 2.6306 2.6306 2.0285 2.0285 1.2725 1.2725 0.6994 0.6994
1.1434 1.1434 0.7971 0.7971 0.9304 0.9304 0.9975 0.6934 0.6934 0.9095
0.8632 0.6931 0.4204 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20892.53928394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19720078
PAW double counting = 18540.48048603 -18395.66364605
entropy T*S EENTRO = 0.07652969
eigenvalues EBANDS = -2125.23213472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37484346 eV
energy without entropy = -377.45137316 energy(sigma->0) = -377.40035336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1349514E-03 (-0.7690478E-06)
number of electron 183.9999928 magnetization
augmentation part 6.0163237 magnetization
Broyden mixing:
rms(total) = 0.25692E-03 rms(broyden)= 0.25579E-03
rms(prec ) = 0.28790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5999
8.4669 5.5408 2.7986 2.6200 2.0482 2.0482 1.3651 1.3651 1.2207 1.0494
1.0494 0.6994 0.6994 1.0692 1.0692 0.7972 0.7972 0.8162 0.8162 0.6939
0.6939 0.7339 0.6996 0.4204 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20892.55807410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19707675
PAW double counting = 18540.36995026 -18395.55300459
entropy T*S EENTRO = 0.07655188
eigenvalues EBANDS = -2125.21348335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37497842 eV
energy without entropy = -377.45153029 energy(sigma->0) = -377.40049571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5171745E-04 (-0.2025218E-06)
number of electron 183.9999928 magnetization
augmentation part 6.0163403 magnetization
Broyden mixing:
rms(total) = 0.18539E-03 rms(broyden)= 0.18485E-03
rms(prec ) = 0.20994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6054
8.5333 5.6831 2.9135 2.6442 2.2423 2.2423 1.4453 1.4453 0.6994 0.6994
1.0468 1.0468 1.1277 1.0963 1.0963 0.7940 0.7940 0.8368 0.8368 0.6951
0.6951 0.7998 0.7998 0.6859 0.4204 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20892.56394001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19708765
PAW double counting = 18540.27873827 -18395.46184028
entropy T*S EENTRO = 0.07655779
eigenvalues EBANDS = -2125.20763830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37503013 eV
energy without entropy = -377.45158792 energy(sigma->0) = -377.40054940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4040737E-04 (-0.1350462E-06)
number of electron 183.9999928 magnetization
augmentation part 6.0163328 magnetization
Broyden mixing:
rms(total) = 0.15236E-03 rms(broyden)= 0.15228E-03
rms(prec ) = 0.17151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
8.6639 6.1243 3.5271 2.4773 2.3933 2.0600 2.0600 1.2741 1.2741 1.0982
1.0982 0.6994 0.6994 1.1940 1.0395 1.0395 0.7974 0.7974 0.8596 0.8596
0.6943 0.6943 0.8609 0.8609 0.6884 0.4204 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20892.57578598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19724951
PAW double counting = 18540.19948079 -18395.38261716
entropy T*S EENTRO = 0.07655860
eigenvalues EBANDS = -2125.19596105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37507054 eV
energy without entropy = -377.45162914 energy(sigma->0) = -377.40059008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2821669E-04 (-0.1306243E-06)
number of electron 183.9999928 magnetization
augmentation part 6.0163248 magnetization
Broyden mixing:
rms(total) = 0.12582E-03 rms(broyden)= 0.12521E-03
rms(prec ) = 0.13878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6605
8.7254 6.3419 3.8345 2.5896 2.3956 2.1311 2.1311 1.3659 1.3659 0.6994
0.6994 1.1068 1.1068 1.3006 0.7964 0.7964 0.6943 0.6943 0.9440 0.9440
0.8196 0.8196 0.9116 0.9116 0.8427 0.6847 0.4204 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20892.58824942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19743816
PAW double counting = 18540.17659057 -18395.35978098
entropy T*S EENTRO = 0.07655062
eigenvalues EBANDS = -2125.18365245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37509876 eV
energy without entropy = -377.45164938 energy(sigma->0) = -377.40061563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1056733E-04 (-0.5672907E-07)
number of electron 183.9999928 magnetization
augmentation part 6.0163208 magnetization
Broyden mixing:
rms(total) = 0.14854E-03 rms(broyden)= 0.14845E-03
rms(prec ) = 0.16313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
8.7477 6.5386 4.0615 2.6545 2.5059 2.1225 2.1225 1.3492 1.3492 1.0943
1.0943 0.6994 0.6994 1.1835 1.0636 1.0636 0.9311 0.9311 0.7980 0.7980
0.6942 0.6942 0.8010 0.8010 0.8234 0.8234 0.6888 0.4204 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20892.58897881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19734245
PAW double counting = 18540.17972440 -18395.36289688
entropy T*S EENTRO = 0.07655267
eigenvalues EBANDS = -2125.18285789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37510932 eV
energy without entropy = -377.45166199 energy(sigma->0) = -377.40062688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3175566E-05 (-0.2406124E-07)
number of electron 183.9999928 magnetization
augmentation part 6.0163208 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14535.06429914
-Hartree energ DENC = -20892.58969543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19731854
PAW double counting = 18540.16441143 -18395.34758012
entropy T*S EENTRO = 0.07655215
eigenvalues EBANDS = -2125.18212382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37511250 eV
energy without entropy = -377.45166465 energy(sigma->0) = -377.40062988
--------------------------------------------------------------------------------------------------------
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 -57.4827 2 -57.3665 3 -57.9292 4 -57.6339 5 -57.6722
6 -58.0346 7 -92.9881 8 -93.3914 9 -93.0870 10 -93.4671
11 -92.8827 12 -93.2532 13 -93.6535 14 -93.2845 15 -92.8022
16 -93.2092 17 -79.3134 18 -79.6481 19 -80.3830 20 -80.1452
21 -79.2875 22 -79.9799 23 -80.4465 24 -80.2384 25 -72.2174
26 -72.2456 27 -72.6986 28 -72.2063 29 -72.4425 30 -72.3299
31 -41.6734 32 -41.5636 33 -43.4152 34 -41.1884 35 -41.1507
36 -41.2451 37 -41.7303 38 -41.7520 39 -41.6826 40 -44.5830
41 -44.5702 42 -40.1580 43 -40.1319 44 -39.7767 45 -40.5171
46 -39.6948 47 -40.0204 48 -43.0398 49 -42.8852 50 -40.7774
51 -42.5973 52 -41.8755 53 -41.8627 54 -42.9480 55 -41.4508
56 -40.7940 57 -40.5402 58 -41.7753 59 -41.7798 60 -41.6878
61 -44.8030 62 -44.9001 63 -39.7699 64 -39.9195 65 -39.8570
66 -39.5525 67 -40.2285 68 -40.0358 69 -43.3516 70 -43.7663
71 -43.0626 72 -42.8078
E-fermi : -5.3437 XC(G=0): -1.0337 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0356 2.00000
2 -24.9197 2.00000
3 -24.5349 2.00000
4 -24.3521 2.00000
5 -24.1871 2.00000
6 -24.0013 2.00000
7 -23.4902 2.00000
8 -23.1955 2.00000
9 -20.7192 2.00000
10 -20.6020 2.00000
11 -20.4580 2.00000
12 -20.1729 2.00000
13 -19.8328 2.00000
14 -18.9377 2.00000
15 -17.4681 2.00000
16 -17.1874 2.00000
17 -16.8577 2.00000
18 -16.6715 2.00000
19 -16.2527 2.00000
20 -15.9427 2.00000
21 -13.7303 2.00000
22 -13.5959 2.00000
23 -13.4705 2.00000
24 -13.2832 2.00000
25 -12.9263 2.00000
26 -12.8418 2.00000
27 -12.4975 2.00000
28 -12.4605 2.00000
29 -12.2550 2.00000
30 -12.1791 2.00000
31 -11.9258 2.00000
32 -11.5415 2.00000
33 -11.3856 2.00000
34 -11.3182 2.00000
35 -11.3055 2.00000
36 -10.7006 2.00000
37 -10.6065 2.00000
38 -10.4532 2.00000
39 -10.1663 2.00000
40 -10.0519 2.00000
41 -9.9598 2.00000
42 -9.9240 2.00000
43 -9.8564 2.00000
44 -9.8466 2.00000
45 -9.7645 2.00000
46 -9.5995 2.00000
47 -9.5800 2.00000
48 -9.5546 2.00000
49 -9.4512 2.00000
50 -9.3456 2.00000
51 -9.2800 2.00000
52 -9.2038 2.00000
53 -9.1463 2.00000
54 -8.9966 2.00000
55 -8.9401 2.00000
56 -8.8922 2.00000
57 -8.7291 2.00000
58 -8.6802 2.00000
59 -8.6331 2.00000
60 -8.5257 2.00000
61 -8.3782 2.00000
62 -8.3051 2.00000
63 -8.2602 2.00000
64 -8.2074 2.00000
65 -8.0649 2.00000
66 -7.9511 2.00000
67 -7.9007 2.00000
68 -7.8657 2.00000
69 -7.8019 2.00000
70 -7.7150 2.00000
71 -7.5529 2.00000
72 -7.4226 2.00000
73 -7.3067 2.00000
74 -7.2335 2.00000
75 -7.1617 2.00000
76 -7.0291 2.00000
77 -6.9905 2.00000
78 -6.9280 2.00000
79 -6.8129 2.00000
80 -6.7714 2.00000
81 -6.6956 2.00000
82 -6.6103 2.00000
83 -6.4898 2.00000
84 -6.2793 2.00000
85 -6.1868 2.00000
86 -5.9426 2.00019
87 -5.6602 2.04776
88 -5.5891 2.07091
89 -5.5528 2.05846
90 -5.5343 2.03900
91 -5.4916 1.94569
92 -5.4633 1.83799
93 -1.3602 -0.00000
94 -0.7767 -0.00000
95 -0.7331 -0.00000
96 -0.5167 -0.00000
97 -0.4001 -0.00000
98 -0.3003 -0.00000
99 -0.2081 -0.00000
100 -0.0588 -0.00000
101 -0.0320 -0.00000
102 0.1001 0.00000
103 0.1896 0.00000
104 0.2196 0.00000
105 0.2836 0.00000
106 0.3117 0.00000
107 0.3762 0.00000
108 0.3867 0.00000
109 0.4493 0.00000
110 0.4743 0.00000
111 0.5434 0.00000
112 0.5769 0.00000
113 0.6513 0.00000
114 0.6765 0.00000
115 0.6950 0.00000
116 0.7305 0.00000
117 0.7510 0.00000
118 0.7770 0.00000
119 0.8108 0.00000
120 0.8260 0.00000
121 0.8523 0.00000
122 0.9005 0.00000
123 0.9017 0.00000
124 0.9231 0.00000
125 0.9825 0.00000
126 1.0063 0.00000
127 1.0497 0.00000
128 1.0678 0.00000
129 1.0923 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
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.989 0.001 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.001 -4.311 0.002 -0.003 8.434 -0.003 0.006
0.003 0.004 0.002 -4.308 0.001 -0.003 8.429 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.006 -0.002 8.422
-0.004 -0.005 8.434 -0.003 0.006 -18.638 0.005 -0.011
-0.010 -0.014 -0.003 8.429 -0.002 0.005 -18.629 0.003
0.003 0.004 0.006 -0.002 8.422 -0.011 0.003 -18.615
total augmentation occupancy for first ion, spin component: 1
7.343 -3.125 0.084 0.189 -0.027 0.012 0.030 -0.004
-3.125 1.358 -0.063 -0.152 0.026 -0.007 -0.017 0.003
0.084 -0.063 1.596 -0.002 -0.009 0.138 -0.003 0.006
0.189 -0.152 -0.002 1.592 0.007 -0.003 0.132 -0.001
-0.027 0.026 -0.009 0.007 1.624 0.006 -0.001 0.127
0.012 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.004 0.003 0.006 -0.001 0.127 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 4593.12656 4205.40380 5736.52153 547.32371 -501.83860 1155.90310
Hartree 6596.52983 6328.24764 7967.80923 521.65672 -442.97598 1164.96332
E(xc) -721.16207 -721.85460 -721.71938 0.02651 -0.48642 -0.18044
Local -13172.13436-12528.60672-15678.57240 -1075.02513 926.90880 -2325.59740
n-local -58.56990 -56.22718 -55.94212 -3.28706 3.75034 -3.17167
augment 10.04222 10.11835 9.34913 -0.02274 1.08940 0.00962
Kinetic 2733.13009 2734.70194 2710.02764 15.32011 15.78223 5.31892
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2748914 -15.4540412 -19.7636252 5.9921256 2.2297691 -2.7545527
in kB -1.1170543 -2.7511238 -3.5183147 1.0667164 0.3969428 -0.4903647
external PRESSURE = -2.4621643 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 -.350E+02 -.106E+03 -.100E+03 0.338E+02 0.102E+03 -.775E+00 0.104E+01 0.331E+01 0.110E-03 -.180E-04 0.683E-04
0.608E+02 0.185E+03 0.239E+02 -.604E+02 -.182E+03 -.235E+02 -.368E+00 -.333E+01 -.340E+00 0.167E-03 0.847E-05 0.471E-04
0.156E+03 0.115E+03 0.264E+02 -.154E+03 -.113E+03 -.261E+02 -.186E+01 -.243E+01 -.289E+00 -.517E-05 -.164E-04 0.719E-05
-.163E+03 -.335E+02 -.865E+02 0.163E+03 0.350E+02 0.845E+02 0.165E+01 -.848E+00 0.245E+01 -.143E-03 -.131E-04 -.416E-04
0.777E+02 -.645E+02 -.143E+03 -.743E+02 0.672E+02 0.142E+03 -.583E+01 -.440E+01 -.210E+01 -.383E-06 0.157E-03 -.186E-03
0.538E+02 -.148E+03 -.598E+02 -.519E+02 0.146E+03 0.587E+02 -.186E+01 0.165E+01 0.103E+01 -.355E-04 -.103E-03 0.373E-04
0.872E+02 0.543E+02 -.260E+01 -.898E+02 -.561E+02 0.137E+01 0.269E+01 0.171E+01 0.926E+00 0.236E-03 0.770E-05 0.855E-04
0.117E+03 0.262E+02 -.138E+02 -.117E+03 -.287E+02 0.161E+02 0.107E+00 0.243E+01 -.202E+01 0.155E-04 -.118E-04 0.318E-04
-.297E+01 -.159E+03 0.180E+01 0.322E+01 0.161E+03 -.438E+01 -.162E+01 -.203E+01 0.272E+01 0.338E-03 -.382E-03 0.147E-03
-.883E+02 0.929E+02 0.829E+02 0.881E+02 -.942E+02 -.823E+02 0.113E+01 0.354E+01 0.537E+00 -.462E-03 0.360E-04 0.251E-03
0.822E+01 0.162E+03 -.895E+02 -.912E+01 -.164E+03 0.897E+02 0.424E+00 0.170E+01 -.251E+00 0.185E-03 0.292E-03 -.593E-03
-.702E+02 -.460E+02 -.247E+02 0.703E+02 0.513E+02 0.290E+02 -.200E+01 -.589E+01 -.591E+01 -.126E-03 0.799E-04 0.331E-04
-.357E+02 -.946E+02 -.470E+02 0.351E+02 0.942E+02 0.495E+02 0.711E+00 0.515E+00 -.253E+01 -.789E-04 -.128E-03 0.591E-05
-.199E+03 0.108E+03 0.541E+02 0.202E+03 -.110E+03 -.559E+02 -.302E+01 0.138E+01 0.107E+01 -.895E-04 0.143E-03 -.344E-03
0.464E+02 0.990E+02 0.847E+02 -.485E+02 -.992E+02 -.870E+02 0.130E+01 0.441E+00 0.123E+01 -.400E-05 0.255E-04 -.895E-04
0.772E+02 0.109E+03 -.102E+03 -.786E+02 -.109E+03 0.104E+03 0.283E+01 0.504E+00 -.628E+00 -.629E-03 -.110E-03 -.977E-03
-.719E+02 -.400E+02 0.271E+03 0.106E+03 0.303E+02 -.283E+03 -.336E+02 0.978E+01 0.119E+02 0.245E-03 -.615E-04 0.118E-03
0.925E+02 -.655E+02 -.111E+03 -.995E+02 0.638E+02 0.129E+03 0.673E+01 0.186E+01 -.172E+02 0.576E-03 -.130E-03 0.114E-03
0.686E+02 -.122E+03 0.245E+03 -.343E+02 0.115E+03 -.244E+03 -.345E+02 0.692E+01 -.922E+00 0.134E-03 -.103E-03 -.375E-05
0.242E+03 -.226E+03 -.618E+02 -.227E+03 0.258E+03 0.558E+02 -.160E+02 -.326E+02 0.609E+01 0.490E-04 -.243E-04 0.119E-03
0.429E+02 0.504E+00 0.252E+03 -.702E+02 -.220E+02 -.260E+03 0.290E+02 0.225E+02 0.912E+01 -.117E-03 0.359E-04 0.470E-04
-.222E+03 0.564E+02 -.464E+02 0.226E+03 -.553E+02 0.571E+02 -.341E+01 -.908E+00 -.107E+02 -.143E-03 0.468E-03 -.335E-03
-.771E+02 -.108E+03 0.257E+03 0.653E+02 0.743E+02 -.262E+03 0.119E+02 0.335E+02 0.497E+01 -.431E-04 -.132E-03 -.505E-05
-.306E+03 -.183E+03 -.139E+02 0.332E+03 0.170E+03 -.118E+02 -.266E+02 0.126E+02 0.250E+02 -.190E-03 -.173E-03 0.440E-04
-.193E+02 0.695E+02 -.400E+02 0.196E+02 -.699E+02 0.436E+02 -.686E-01 -.124E+00 -.388E+01 0.113E-03 0.160E-03 -.690E-04
0.926E+02 0.440E+02 -.208E+03 -.917E+02 -.605E+02 0.214E+03 -.223E+00 0.166E+02 -.538E+01 0.154E-03 0.176E-03 -.449E-03
-.548E+02 -.154E+03 0.144E+03 0.493E+02 0.158E+03 -.170E+03 0.112E+02 -.714E+01 0.275E+02 -.180E-03 -.561E-03 0.456E-03
-.425E+02 0.121E+03 0.474E+01 0.424E+02 -.122E+03 -.445E+01 0.165E+00 0.826E+00 0.562E+00 -.150E-03 -.358E-04 -.769E-03
-.721E+02 0.843E+02 -.199E+03 0.595E+02 -.885E+02 0.198E+03 0.943E+01 0.466E+01 -.105E+01 0.213E-03 0.161E-03 -.338E-03
-.682E+02 0.184E+03 0.105E+03 0.529E+02 -.187E+03 -.112E+03 0.158E+02 0.199E+01 0.807E+01 -.932E-04 0.930E-04 -.820E-04
0.447E+02 0.277E+02 -.724E+02 -.464E+02 -.304E+02 0.767E+02 0.161E+01 0.273E+01 -.421E+01 0.149E-04 0.401E-05 0.205E-04
0.895E+01 -.750E+02 -.415E+02 -.778E+01 0.798E+02 0.433E+02 -.126E+01 -.485E+01 -.171E+01 0.259E-04 -.537E-05 0.212E-04
0.432E+02 -.556E+02 0.770E+02 -.489E+02 0.598E+02 -.807E+02 0.572E+01 -.425E+01 0.384E+01 0.351E-04 -.107E-04 0.657E-05
0.277E+02 0.648E+02 -.493E+02 -.285E+02 -.673E+02 0.543E+02 0.768E+00 0.249E+01 -.478E+01 0.428E-04 0.596E-05 0.338E-05
-.349E+02 0.620E+02 0.328E+02 0.395E+02 -.639E+02 -.348E+02 -.462E+01 0.202E+01 0.192E+01 0.401E-04 0.813E-05 0.220E-04
0.507E+02 0.583E+02 0.413E+02 -.546E+02 -.599E+02 -.447E+02 0.389E+01 0.161E+01 0.331E+01 0.301E-04 -.710E-05 0.322E-05
0.726E+02 0.131E+02 0.471E+02 -.764E+02 -.125E+02 -.508E+02 0.385E+01 -.716E+00 0.364E+01 0.898E-05 -.833E-05 0.713E-05
0.578E+02 0.398E+02 -.477E+02 -.601E+02 -.414E+02 0.521E+02 0.230E+01 0.164E+01 -.449E+01 0.184E-06 0.308E-05 0.317E-05
0.457E+01 0.685E+02 0.275E+02 -.147E+01 -.725E+02 -.292E+02 -.316E+01 0.402E+01 0.172E+01 -.618E-05 0.589E-05 0.463E-06
0.667E+02 -.592E+02 0.911E+02 -.710E+02 0.627E+02 -.961E+02 0.458E+01 -.374E+01 0.533E+01 0.169E-04 -.123E-04 -.105E-04
0.114E+03 0.850E+00 -.440E+02 -.121E+03 -.269E+01 0.471E+02 0.731E+01 0.185E+01 -.318E+01 0.129E-04 -.140E-06 0.208E-04
0.237E+01 -.346E+02 0.518E+02 -.165E+01 0.357E+02 -.554E+02 -.122E+01 -.915E+00 0.305E+01 -.494E-05 -.633E-04 0.743E-04
0.968E+01 -.634E+02 -.325E+02 -.969E+01 0.661E+02 0.347E+02 0.544E-01 -.249E+01 -.196E+01 0.418E-04 -.709E-04 -.248E-04
-.165E+02 0.258E+02 -.102E+02 0.175E+02 -.262E+02 0.109E+02 -.163E+01 0.109E+01 -.164E+01 -.104E-03 0.448E-04 -.370E-04
-.110E+02 0.304E+02 0.509E+02 0.113E+02 -.319E+02 -.541E+02 -.684E+00 0.122E+01 0.290E+01 -.423E-04 0.301E-04 0.568E-04
0.263E+02 0.606E+02 -.288E+01 -.282E+02 -.627E+02 0.176E+01 0.189E+01 0.201E+01 0.131E+01 0.593E-04 0.650E-04 -.433E-04
-.182E+02 0.419E+02 -.312E+02 0.207E+02 -.432E+02 0.324E+02 -.253E+01 0.142E+01 -.111E+01 -.360E-04 0.601E-04 -.100E-03
0.859E+02 -.209E+02 -.249E+02 -.932E+02 0.235E+02 0.235E+02 0.681E+01 -.249E+01 0.138E+01 -.213E-04 0.370E-04 -.630E-04
-.189E+02 -.460E+02 -.764E+02 0.220E+02 0.501E+02 0.807E+02 -.324E+01 -.438E+01 -.439E+01 0.402E-04 0.599E-04 -.278E-04
-.357E+02 -.154E+02 0.213E+02 0.336E+02 0.161E+02 -.215E+02 -.167E+01 -.275E-01 0.907E-01 0.676E-05 -.185E-04 0.156E-04
-.877E+00 -.607E+02 -.515E+02 0.768E+00 0.630E+02 0.562E+02 0.745E+00 -.233E+01 -.553E+01 -.552E-04 -.542E-04 0.115E-03
-.204E+02 -.119E+02 -.842E+02 0.196E+02 0.120E+02 0.891E+02 0.149E+01 0.204E+00 -.500E+01 -.389E-04 0.103E-04 -.306E-04
-.974E+02 0.145E+02 -.524E+01 0.103E+03 -.158E+02 0.451E+01 -.523E+01 0.164E+01 0.828E+00 -.391E-04 0.149E-04 -.148E-04
-.410E+02 -.461E+02 0.840E+02 0.434E+02 0.498E+02 -.867E+02 -.343E+01 -.472E+01 0.364E+01 -.119E-05 0.121E-04 -.158E-04
0.149E+02 -.121E+02 -.821E+02 -.152E+02 0.121E+02 0.866E+02 0.801E+00 0.181E+00 -.519E+01 -.157E-04 0.603E-04 -.894E-04
0.292E+02 0.287E+02 -.163E+02 -.310E+02 -.291E+02 0.169E+02 0.110E+00 0.315E+01 0.862E+00 -.248E-04 0.127E-03 -.426E-04
0.515E+02 -.436E+02 -.190E+01 -.526E+02 0.438E+02 0.161E+01 0.251E+01 -.227E+01 0.185E+01 0.228E-04 -.306E-04 0.879E-05
0.121E+02 -.813E+02 0.148E+02 -.123E+02 0.861E+02 -.170E+02 0.258E+00 -.486E+01 0.217E+01 -.940E-05 -.382E-04 0.126E-04
0.467E+01 -.362E+02 -.725E+02 -.443E+01 0.368E+02 0.777E+02 -.172E+00 -.577E+00 -.530E+01 -.793E-05 -.220E-04 0.187E-04
0.630E+02 -.144E+02 0.646E+00 -.677E+02 0.120E+02 -.175E+01 0.479E+01 0.227E+01 0.108E+01 -.124E-04 -.325E-04 0.517E-05
-.348E+02 -.864E+02 0.895E+02 0.369E+02 0.927E+02 -.948E+02 -.204E+01 -.619E+01 0.528E+01 -.669E-05 -.301E-04 -.138E-04
-.364E+02 -.892E+02 -.756E+02 0.366E+02 0.960E+02 0.826E+02 -.218E+00 -.605E+01 -.641E+01 -.238E-04 -.130E-04 0.323E-04
-.453E+02 0.141E+02 0.523E+02 0.458E+02 -.142E+02 -.547E+02 -.618E+00 0.833E-01 0.286E+01 -.813E-05 0.182E-04 -.300E-04
-.721E+02 0.267E+02 -.185E+02 0.746E+02 -.277E+02 0.202E+02 -.250E+01 0.753E+00 -.172E+01 0.532E-04 0.221E-04 -.900E-04
0.367E+02 0.436E+02 0.165E+00 -.393E+02 -.449E+02 0.837E+00 0.266E+01 0.125E+01 -.912E+00 -.228E-04 0.140E-04 -.434E-04
0.609E+01 0.682E-01 0.519E+02 -.659E+01 0.150E+01 -.541E+02 0.564E+00 -.172E+01 0.236E+01 -.208E-04 0.398E-05 -.256E-05
0.355E+02 -.331E+01 -.293E+02 -.380E+02 0.549E+01 0.296E+02 0.237E+01 -.208E+01 -.539E+00 -.152E-03 0.701E-04 -.110E-03
0.159E+02 0.575E+02 -.257E+02 -.168E+02 -.601E+02 0.260E+02 0.908E+00 0.285E+01 -.495E+00 -.912E-04 -.877E-04 -.100E-03
-.218E+02 -.578E+02 -.588E+02 0.226E+02 0.661E+02 0.614E+02 -.597E+00 -.745E+01 -.210E+01 0.480E-04 0.528E-03 0.105E-03
-.762E+02 0.619E+02 -.501E+02 0.846E+02 -.685E+02 0.530E+02 -.641E+01 0.518E+01 -.230E+01 0.410E-03 -.304E-03 0.107E-03
-.719E+02 0.104E+02 0.633E+02 0.774E+02 -.872E+01 -.680E+02 -.534E+01 -.165E+01 0.459E+01 -.642E-04 0.570E-05 0.376E-04
-.343E+02 0.822E+02 -.305E+02 0.359E+02 -.865E+02 0.337E+02 -.179E+01 0.501E+01 -.387E+01 -.346E-04 0.750E-04 -.578E-04
-----------------------------------------------------------------------------------------------
0.292E+02 -.474E+02 -.404E+02 0.128E-12 0.142E-12 0.114E-12 -.292E+02 0.474E+02 0.404E+02 0.110E-03 0.314E-03 -.292E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.47405 10.54617 4.87703 0.118268 -0.124433 0.021565
8.01927 7.91877 4.18555 0.028506 -0.099460 0.046159
4.12708 9.09787 3.41812 -0.022310 -0.035172 -0.031250
19.61419 12.86730 7.27514 0.810020 0.587226 0.415988
17.09145 11.76210 7.98280 -2.525055 -1.680653 -2.742711
17.85697 15.53820 7.28549 0.083148 -0.119783 -0.053200
8.07397 9.78102 4.27859 0.038847 -0.041677 -0.305011
5.07928 10.68652 3.67089 -0.080202 -0.053761 0.210904
10.79748 10.79744 5.42618 -1.375602 -0.513077 0.131128
13.18371 9.35372 5.06549 0.962337 2.270162 1.098954
11.23004 8.41402 7.31666 -0.480413 -0.256081 -0.043621
18.46747 11.61042 6.77454 -1.895225 -0.501443 -1.579702
19.31887 14.56289 6.58676 0.126599 0.163975 -0.019512
19.08961 8.45384 6.54714 0.395568 -0.161618 -0.738522
17.14654 6.41553 5.48490 -0.788628 0.242563 -1.113379
16.91541 7.33414 8.34349 1.427478 -0.311120 1.190751
8.43682 10.33945 2.75881 0.076632 0.072683 0.104995
9.24839 10.24091 5.34033 -0.251056 0.104534 0.092940
5.78273 11.25341 2.26968 -0.267447 0.275379 -0.519761
4.01391 11.86229 4.14634 -0.466249 0.278373 0.117265
17.83516 11.75404 5.14993 1.651423 0.943124 0.928962
18.88662 10.02439 6.94064 0.545121 0.184326 0.026942
19.14934 14.30430 4.93862 0.106984 0.014972 0.195444
20.73047 15.42383 6.80925 -0.123825 -0.390431 -0.729077
11.74185 9.46743 6.02058 0.136321 -0.527745 -0.276148
10.35066 9.17345 8.59273 0.678139 0.077962 0.186769
13.10449 11.29249 4.58805 5.684031 -2.441382 1.147416
17.71530 7.40657 6.77756 0.113270 0.554334 0.849984
18.08820 7.72382 9.64637 -3.234083 0.449747 -2.002064
18.10154 5.15112 4.83487 0.489831 -1.006671 0.792755
6.12952 9.97211 5.75242 -0.037525 0.055219 0.090824
6.73575 11.56088 5.22595 -0.093640 -0.018268 0.014524
7.73145 10.85325 2.31648 -0.026827 -0.049906 0.058850
7.85557 7.42941 5.15212 -0.063617 0.015722 0.188258
8.96358 7.51522 3.79137 0.027212 0.068361 -0.087636
7.21400 7.59902 3.50856 -0.013513 -0.025351 -0.062486
3.33350 9.25467 2.66895 0.018718 -0.088649 0.019114
3.64922 8.77004 4.35872 0.051868 0.016146 -0.100127
4.77717 8.28147 3.06772 -0.053418 0.007634 -0.006577
5.19639 11.70715 1.62601 0.330770 -0.252897 0.355170
3.15148 11.61206 4.52084 0.230220 0.014717 -0.112054
11.28277 11.18292 4.10093 -0.499006 0.175027 -0.471644
10.79761 11.95074 6.34910 0.045250 0.169073 0.251221
14.22481 8.67799 6.06784 -0.625415 0.701466 -0.919264
13.44381 8.76071 3.74202 -0.410866 -0.341644 -0.284172
10.30227 7.42023 6.69327 0.017155 -0.085791 0.191611
12.45421 7.74582 7.84908 -0.021769 0.079054 0.033048
9.42519 9.52402 8.39488 -0.404082 0.070588 -0.117754
10.82898 9.82698 9.22149 -0.072937 -0.222159 -0.161683
14.61019 11.16296 4.66398 -3.773556 0.732415 -0.042621
12.95681 11.67345 5.57678 0.636946 -0.007073 -0.815664
19.31653 12.82696 8.34630 0.738512 0.298202 -0.183806
20.64447 12.55959 7.11265 0.581246 0.273839 0.102961
18.36567 12.45998 4.63320 -1.028001 -1.037444 1.003984
16.94860 11.73027 9.08645 0.479001 0.141277 -0.721148
17.04778 10.53931 7.55306 -1.767647 2.735749 1.519558
16.27287 12.47535 7.40646 1.425765 -2.009303 1.563757
17.82019 16.54433 6.83239 0.086069 -0.054249 0.053787
17.91051 15.65620 8.38188 0.069624 0.001056 -0.101094
16.88711 15.06621 7.06284 0.093337 -0.104810 -0.027511
19.38670 15.03441 4.34970 0.015852 0.122433 -0.102844
20.72723 16.07278 7.50656 0.052707 0.678114 0.618232
19.40965 8.37030 5.06087 -0.053266 -0.086137 0.413020
20.27162 8.06719 7.35913 0.013738 -0.251391 0.021670
15.87012 5.81155 5.97183 0.054440 -0.029392 0.089621
16.87369 7.29480 4.28583 0.060426 -0.156496 0.246244
15.82050 8.30400 8.57015 -0.114184 0.108031 -0.185317
16.46641 5.91481 8.56913 -0.016480 0.265932 -0.107604
18.17816 8.67712 9.91437 0.261450 0.856922 0.420314
18.81802 7.14670 9.90069 1.996340 -1.432600 0.667697
18.86198 5.38857 4.20547 0.099003 0.038656 -0.103583
18.39735 4.36703 5.45712 -0.272327 0.673071 -0.613835
-----------------------------------------------------------------------------------
total drift: -0.007444 -0.003634 0.018960
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -377.3751125004 eV
energy without entropy= -377.4516646524 energy(sigma->0) = -377.40062988
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.501 0.013 2.187
2 0.673 1.508 0.017 2.198
3 0.671 1.503 0.017 2.191
4 0.679 1.530 0.014 2.223
5 0.664 1.404 0.013 2.080
6 0.670 1.495 0.017 2.182
7 0.667 0.964 0.336 1.967
8 0.674 0.971 0.329 1.973
9 0.686 0.984 0.281 1.951
10 0.684 0.903 0.183 1.770
11 0.680 0.984 0.235 1.899
12 0.667 0.960 0.341 1.968
13 0.670 0.952 0.315 1.937
14 0.671 0.960 0.277 1.908
15 0.679 0.993 0.249 1.922
16 0.678 0.952 0.214 1.844
17 1.242 2.950 0.010 4.203
18 1.237 2.974 0.005 4.216
19 1.242 2.947 0.010 4.200
20 1.243 2.950 0.010 4.203
21 1.250 2.882 0.009 4.141
22 1.234 2.987 0.004 4.226
23 1.243 2.950 0.010 4.203
24 1.246 2.953 0.011 4.210
25 0.979 2.201 0.007 3.187
26 0.964 2.233 0.014 3.212
27 1.065 1.887 0.012 2.963
28 0.975 2.202 0.006 3.183
29 0.960 2.259 0.015 3.233
30 0.968 2.220 0.014 3.202
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.163 0.002 0.000 0.165
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.151 0.005 0.000 0.157
41 0.154 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.154 0.001 0.000 0.154
44 0.140 0.000 0.000 0.140
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.151
48 0.163 0.004 0.000 0.167
49 0.159 0.004 0.000 0.163
50 0.105 0.001 0.000 0.105
51 0.154 0.003 0.000 0.157
52 0.157 0.002 0.000 0.159
53 0.161 0.002 0.000 0.164
54 0.139 0.005 0.000 0.144
55 0.156 0.002 0.000 0.158
56 0.134 0.001 0.000 0.135
57 0.139 0.001 0.000 0.141
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.160 0.006 0.000 0.167
63 0.149 0.001 0.000 0.150
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.150 0.001 0.000 0.150
67 0.152 0.001 0.000 0.152
68 0.150 0.001 0.000 0.150
69 0.167 0.004 0.000 0.172
70 0.176 0.005 0.000 0.181
71 0.162 0.004 0.000 0.166
72 0.155 0.004 0.000 0.159
--------------------------------------------------
tot 33.10 55.26 2.99 91.36
total amount of memory used by VASP MPI-rank0 563020. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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): 715.526
User time (sec): 640.407
System time (sec): 75.120
Elapsed time (sec): 716.188
Maximum memory used (kb): 1304612.
Average memory used (kb): N/A
Minor page faults: 384194
Major page faults: 0
Voluntary context switches: 12184