./iterations/neb0_image06_iter15_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 01:22:58
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.549 0.582 0.489- 56 1.09 55 1.10 57 1.10 12 1.86
6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.606 0.575 0.438- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.152- 40 0.97 8 1.68
20 0.133 0.596 0.273- 41 0.97 8 1.67
21 0.603 0.584 0.329- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.331- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.396 0.476 0.403- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72
27 0.470 0.555 0.365- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.453- 14 1.73 15 1.76 16 1.76
29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72
30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.257 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.204- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.422 0.414- 10 1.50
45 0.452 0.457 0.265- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.495 0.569 0.322- 27 1.02
51 0.476 0.577 0.425- 27 1.02
52 0.641 0.641 0.559- 4 1.10
53 0.679 0.620 0.473- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.549 0.572 0.561- 5 1.10
56 0.528 0.544 0.457- 5 1.09
57 0.534 0.631 0.477- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.50
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.285- 15 1.49
67 0.528 0.417 0.566- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.368- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.215516240 0.526801760 0.326706360
0.267500250 0.396640930 0.277905890
0.137273660 0.455558120 0.227978470
0.644803500 0.639080260 0.485893830
0.549298150 0.581841080 0.489024740
0.594737580 0.776134470 0.485798170
0.269458440 0.489825100 0.284945510
0.168823950 0.535252930 0.245709910
0.360938460 0.539030420 0.360982240
0.449472070 0.474083230 0.360871280
0.375224840 0.421948170 0.485602940
0.605604880 0.575332360 0.438410400
0.642329560 0.725653710 0.441066570
0.635478680 0.422523750 0.434424730
0.570691270 0.321027480 0.364043000
0.565358650 0.367082340 0.558770200
0.282040310 0.522880940 0.187105410
0.309452370 0.510159550 0.355829980
0.193341130 0.561180520 0.151502390
0.133480010 0.596336250 0.272687100
0.602692440 0.583518600 0.328565170
0.624936270 0.500445470 0.462288530
0.638075280 0.714860750 0.330566390
0.689885770 0.767047330 0.456781840
0.395530100 0.476048670 0.402726790
0.346126690 0.459696790 0.570856580
0.470244790 0.554513820 0.365207890
0.590191570 0.370385030 0.452625820
0.600730040 0.385818800 0.645753910
0.605617450 0.258417950 0.326637930
0.203914870 0.498188330 0.385187510
0.223369320 0.577626470 0.350889810
0.256523430 0.543023310 0.156356360
0.262338280 0.373643450 0.343731030
0.299213160 0.377591170 0.251147210
0.240719630 0.379533760 0.233223960
0.110759930 0.461771200 0.177927170
0.121747390 0.437829360 0.290184250
0.159692150 0.415766220 0.204373640
0.174829580 0.584214900 0.108262430
0.105089310 0.584046860 0.298759090
0.377287130 0.558994400 0.271151530
0.359790810 0.597835840 0.422020150
0.474115190 0.422486960 0.414164760
0.452220260 0.456954200 0.264655610
0.343815310 0.372765010 0.445142010
0.414748460 0.387663630 0.524636630
0.314535940 0.476193430 0.559852810
0.362137510 0.490097040 0.614782900
0.494632150 0.569027480 0.322040580
0.476072150 0.576575970 0.425166160
0.640537940 0.640549770 0.558947710
0.678817150 0.620314300 0.473494900
0.615187860 0.625788130 0.306603460
0.548647580 0.571627490 0.560749550
0.528340620 0.543861390 0.457332480
0.534002340 0.631056620 0.476637980
0.593968510 0.826565220 0.456406490
0.596785750 0.781651420 0.558753510
0.562658480 0.751992650 0.470627920
0.646043860 0.752307430 0.292643430
0.690276260 0.802088780 0.501378940
0.647031170 0.417540110 0.337653030
0.674682600 0.402252420 0.489234000
0.528864640 0.289213820 0.396925220
0.562445060 0.364036820 0.284537250
0.528287800 0.416507990 0.565522670
0.548286440 0.297600870 0.570851540
0.607266210 0.434425430 0.661015170
0.627756570 0.356707940 0.659182290
0.630231890 0.269555800 0.282472700
0.615152750 0.220702960 0.367912310
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)
0.21551624 0.52680176 0.32670636
0.26750025 0.39664093 0.27790589
0.13727366 0.45555812 0.22797847
0.64480350 0.63908026 0.48589383
0.54929815 0.58184108 0.48902474
0.59473758 0.77613447 0.48579817
0.26945844 0.48982510 0.28494551
0.16882395 0.53525293 0.24570991
0.36093846 0.53903042 0.36098224
0.44947207 0.47408323 0.36087128
0.37522484 0.42194817 0.48560294
0.60560488 0.57533236 0.43841040
0.64232956 0.72565371 0.44106657
0.63547868 0.42252375 0.43442473
0.57069127 0.32102748 0.36404300
0.56535865 0.36708234 0.55877020
0.28204031 0.52288094 0.18710541
0.30945237 0.51015955 0.35582998
0.19334113 0.56118052 0.15150239
0.13348001 0.59633625 0.27268710
0.60269244 0.58351860 0.32856517
0.62493627 0.50044547 0.46228853
0.63807528 0.71486075 0.33056639
0.68988577 0.76704733 0.45678184
0.39553010 0.47604867 0.40272679
0.34612669 0.45969679 0.57085658
0.47024479 0.55451382 0.36520789
0.59019157 0.37038503 0.45262582
0.60073004 0.38581880 0.64575391
0.60561745 0.25841795 0.32663793
0.20391487 0.49818833 0.38518751
0.22336932 0.57762647 0.35088981
0.25652343 0.54302331 0.15635636
0.26233828 0.37364345 0.34373103
0.29921316 0.37759117 0.25114721
0.24071963 0.37953376 0.23322396
0.11075993 0.46177120 0.17792717
0.12174739 0.43782936 0.29018425
0.15969215 0.41576622 0.20437364
0.17482958 0.58421490 0.10826243
0.10508931 0.58404686 0.29875909
0.37728713 0.55899440 0.27115153
0.35979081 0.59783584 0.42202015
0.47411519 0.42248696 0.41416476
0.45222026 0.45695420 0.26465561
0.34381531 0.37276501 0.44514201
0.41474846 0.38766363 0.52463663
0.31453594 0.47619343 0.55985281
0.36213751 0.49009704 0.61478290
0.49463215 0.56902748 0.32204058
0.47607215 0.57657597 0.42516616
0.64053794 0.64054977 0.55894771
0.67881715 0.62031430 0.47349490
0.61518786 0.62578813 0.30660346
0.54864758 0.57162749 0.56074955
0.52834062 0.54386139 0.45733248
0.53400234 0.63105662 0.47663798
0.59396851 0.82656522 0.45640649
0.59678575 0.78165142 0.55875351
0.56265848 0.75199265 0.47062792
0.64604386 0.75230743 0.29264343
0.69027626 0.80208878 0.50137894
0.64703117 0.41754011 0.33765303
0.67468260 0.40225242 0.48923400
0.52886464 0.28921382 0.39692522
0.56244506 0.36403682 0.28453725
0.52828780 0.41650799 0.56552267
0.54828644 0.29760087 0.57085154
0.60726621 0.43442543 0.66101517
0.62775657 0.35670794 0.65918229
0.63023189 0.26955580 0.28247270
0.61515275 0.22070296 0.36791231
position of ions in cartesian coordinates (Angst):
6.46548720 10.53603520 4.90059540
8.02500750 7.93281860 4.16858835
4.11820980 9.11116240 3.41967705
19.34410500 12.78160520 7.28840745
16.47894450 11.63682160 7.33537110
17.84212740 15.52268940 7.28697255
8.08375320 9.79650200 4.27418265
5.06471850 10.70505860 3.68564865
10.82815380 10.78060840 5.41473360
13.48416210 9.48166460 5.41306920
11.25674520 8.43896340 7.28404410
18.16814640 11.50664720 6.57615600
19.26988680 14.51307420 6.61599855
19.06436040 8.45047500 6.51637095
17.12073810 6.42054960 5.46064500
16.96075950 7.34164680 8.38155300
8.46120930 10.45761880 2.80658115
9.28357110 10.20319100 5.33744970
5.80023390 11.22361040 2.27253585
4.00440030 11.92672500 4.09030650
18.08077320 11.67037200 4.92847755
18.74808810 10.00890940 6.93432795
19.14225840 14.29721500 4.95849585
20.69657310 15.34094660 6.85172760
11.86590300 9.52097340 6.04090185
10.38380070 9.19393580 8.56284870
14.10734370 11.09027640 5.47811835
17.70574710 7.40770060 6.78938730
18.02190120 7.71637600 9.68630865
18.16852350 5.16835900 4.89956895
6.11744610 9.96376660 5.77781265
6.70107960 11.55252940 5.26334715
7.69570290 10.86046620 2.34534540
7.87014840 7.47286900 5.15596545
8.97639480 7.55182340 3.76720815
7.22158890 7.59067520 3.49835940
3.32279790 9.23542400 2.66890755
3.65242170 8.75658720 4.35276375
4.79076450 8.31532440 3.06560460
5.24488740 11.68429800 1.62393645
3.15267930 11.68093720 4.48138635
11.31861390 11.17988800 4.06727295
10.79372430 11.95671680 6.33030225
14.22345570 8.44973920 6.21247140
13.56660780 9.13908400 3.96983415
10.31445930 7.45530020 6.67713015
12.44245380 7.75327260 7.86954945
9.43607820 9.52386860 8.39779215
10.86412530 9.80194080 9.22174350
14.83896450 11.38054960 4.83060870
14.28216450 11.53151940 6.37749240
19.21613820 12.81099540 8.38421565
20.36451450 12.40628600 7.10242350
18.45563580 12.51576260 4.59905190
16.45942740 11.43254980 8.41124325
15.85021860 10.87722780 6.85998720
16.02007020 12.62113240 7.14956970
17.81905530 16.53130440 6.84609735
17.90357250 15.63302840 8.38130265
16.87975440 15.03985300 7.05941880
19.38131580 15.04614860 4.38965145
20.70828780 16.04177560 7.52068410
19.41093510 8.35080220 5.06479545
20.24047800 8.04504840 7.33851000
15.86593920 5.78427640 5.95387830
16.87335180 7.28073640 4.26805875
15.84863400 8.33015980 8.48284005
16.44859320 5.95201740 8.56277310
18.21798630 8.68850860 9.91522755
18.83269710 7.13415880 9.88773435
18.90695670 5.39111600 4.23709050
18.45458250 4.41405920 5.51868465
--------------------------------------------------------------------------------------------------------
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 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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 2393
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1451413E+04 (-0.4422646E+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 = 14858.50875961
-Hartree energ DENC = -20374.08806803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28131511
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00483383
eigenvalues EBANDS = -1103.13414049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.41298455 eV
energy without entropy = 1451.41781838 energy(sigma->0) = 1451.41459583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223593E+04 (-0.1147507E+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 = 14858.50875961
-Hartree energ DENC = -20374.08806803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28131511
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05477332
eigenvalues EBANDS = -2326.78719367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.81953852 eV
energy without entropy = 227.76476520 energy(sigma->0) = 227.80128075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5931952E+03 (-0.5898868E+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 = 14858.50875961
-Hartree energ DENC = -20374.08806803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28131511
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03258311
eigenvalues EBANDS = -2919.96023050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.37568852 eV
energy without entropy = -365.40827163 energy(sigma->0) = -365.38654956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6782884E+02 (-0.6757475E+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 = 14858.50875961
-Hartree energ DENC = -20374.08806803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28131511
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03931996
eigenvalues EBANDS = -2987.79580927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.20453044 eV
energy without entropy = -433.24385040 energy(sigma->0) = -433.21763710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1482906E+01 (-0.1480487E+01)
number of electron 184.0000045 magnetization
augmentation part 8.2883747 magnetization
Broyden mixing:
rms(total) = 0.42664E+01 rms(broyden)= 0.42640E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -20374.08806803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28131511
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03971351
eigenvalues EBANDS = -2989.27910905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.68743666 eV
energy without entropy = -434.72715017 energy(sigma->0) = -434.70067450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584786E+02 (-0.1483878E+02)
number of electron 184.0000029 magnetization
augmentation part 6.3913922 magnetization
Broyden mixing:
rms(total) = 0.20826E+01 rms(broyden)= 0.20818E+01
rms(prec ) = 0.21209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -20802.48760514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.53390132
PAW double counting = 10135.03667476 -9989.55230585
entropy T*S EENTRO = 0.05081697
eigenvalues EBANDS = -2535.17152487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.83957760 eV
energy without entropy = -388.89039457 energy(sigma->0) = -388.85651659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3440493E+01 (-0.1334480E+01)
number of electron 184.0000028 magnetization
augmentation part 6.1011208 magnetization
Broyden mixing:
rms(total) = 0.10423E+01 rms(broyden)= 0.10421E+01
rms(prec ) = 0.10677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
1.2868 1.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -20945.42955590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.69809532
PAW double counting = 15045.35047875 -14900.58915528
entropy T*S EENTRO = 0.03733324
eigenvalues EBANDS = -2396.21674632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.39908499 eV
energy without entropy = -385.43641822 energy(sigma->0) = -385.41152940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1442530E+01 (-0.2606852E+00)
number of electron 184.0000029 magnetization
augmentation part 6.1975330 magnetization
Broyden mixing:
rms(total) = 0.43889E+00 rms(broyden)= 0.43880E+00
rms(prec ) = 0.45825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4598
2.2412 1.0692 1.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21019.31175746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.66974228
PAW double counting = 17277.93921687 -17133.39235111
entropy T*S EENTRO = 0.04056210
eigenvalues EBANDS = -2324.65243321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.95655534 eV
energy without entropy = -383.99711744 energy(sigma->0) = -383.97007604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5307027E+00 (-0.1676177E+00)
number of electron 184.0000029 magnetization
augmentation part 6.1706087 magnetization
Broyden mixing:
rms(total) = 0.13532E+00 rms(broyden)= 0.13516E+00
rms(prec ) = 0.15380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
2.2863 1.1064 0.9305 0.9305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21100.15984069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73862117
PAW double counting = 18939.36210535 -18795.11896074
entropy T*S EENTRO = 0.02184053
eigenvalues EBANDS = -2247.02008350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42585268 eV
energy without entropy = -383.44769321 energy(sigma->0) = -383.43313286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9588542E-01 (-0.1739144E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1607026 magnetization
Broyden mixing:
rms(total) = 0.11409E+00 rms(broyden)= 0.11401E+00
rms(prec ) = 0.13228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
2.2571 1.2000 0.9122 0.9440 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21119.08593390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26546083
PAW double counting = 19038.91827677 -18894.65301912
entropy T*S EENTRO = 0.05215868
eigenvalues EBANDS = -2228.57737572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32996726 eV
energy without entropy = -383.38212594 energy(sigma->0) = -383.34735349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1181290E-01 (-0.5317057E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1620330 magnetization
Broyden mixing:
rms(total) = 0.89970E-01 rms(broyden)= 0.89722E-01
rms(prec ) = 0.10463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
2.2827 1.3145 0.9526 0.9526 0.7137 0.7137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21130.70684314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44779469
PAW double counting = 19036.09864805 -18891.78997190
entropy T*S EENTRO = 0.04676101
eigenvalues EBANDS = -2217.16500828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31815436 eV
energy without entropy = -383.36491538 energy(sigma->0) = -383.33374137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3110741E-01 (-0.6430828E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1574686 magnetization
Broyden mixing:
rms(total) = 0.77592E-01 rms(broyden)= 0.77491E-01
rms(prec ) = 0.91646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
2.2643 1.3156 1.0657 1.0657 0.9265 0.5226 0.5226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21141.08242339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68758803
PAW double counting = 19064.54737661 -18920.21999658
entropy T*S EENTRO = 0.05111749
eigenvalues EBANDS = -2207.02117431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28704695 eV
energy without entropy = -383.33816444 energy(sigma->0) = -383.30408611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3416829E-02 (-0.1834922E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1576919 magnetization
Broyden mixing:
rms(total) = 0.10040E+00 rms(broyden)= 0.10020E+00
rms(prec ) = 0.11385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1189
2.1021 2.1021 1.0894 1.0894 0.7848 0.7222 0.7222 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21147.82002135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78428212
PAW double counting = 19054.16608065 -18909.81872671
entropy T*S EENTRO = 0.05787555
eigenvalues EBANDS = -2200.40358559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28363012 eV
energy without entropy = -383.34150567 energy(sigma->0) = -383.30292197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2078507E-01 (-0.5522345E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1532212 magnetization
Broyden mixing:
rms(total) = 0.49336E-01 rms(broyden)= 0.48916E-01
rms(prec ) = 0.60111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
2.4153 2.4153 1.1016 1.1016 0.8479 0.8479 0.6448 0.6448 0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21162.81125167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00855302
PAW double counting = 19018.89572266 -18874.50432672
entropy T*S EENTRO = 0.05172006
eigenvalues EBANDS = -2185.65372761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26284505 eV
energy without entropy = -383.31456511 energy(sigma->0) = -383.28008507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5502460E-02 (-0.2323747E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1520642 magnetization
Broyden mixing:
rms(total) = 0.24575E-01 rms(broyden)= 0.24549E-01
rms(prec ) = 0.33275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
2.6597 2.6597 1.1240 1.1240 0.9901 0.7876 0.7876 0.6331 0.6331 0.3277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21176.75448264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23298018
PAW double counting = 19014.66250179 -18870.24608698
entropy T*S EENTRO = 0.05049318
eigenvalues EBANDS = -2171.95321332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25734259 eV
energy without entropy = -383.30783577 energy(sigma->0) = -383.27417365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3016716E-02 (-0.9803842E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1506301 magnetization
Broyden mixing:
rms(total) = 0.31372E-01 rms(broyden)= 0.31354E-01
rms(prec ) = 0.37431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
2.8301 2.6501 1.0851 1.0851 0.6606 0.6606 0.8891 0.8891 0.6472 0.6472
0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21187.15091076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36982014
PAW double counting = 19004.12478494 -18859.69385641
entropy T*S EENTRO = 0.05029971
eigenvalues EBANDS = -2161.71096214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26035930 eV
energy without entropy = -383.31065901 energy(sigma->0) = -383.27712587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2742145E-02 (-0.1376856E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1515120 magnetization
Broyden mixing:
rms(total) = 0.23172E-01 rms(broyden)= 0.23046E-01
rms(prec ) = 0.28993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
3.4294 2.5141 1.1004 1.1004 1.0889 1.0889 1.0250 0.6532 0.6532 0.7488
0.3809 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21191.15636517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40389597
PAW double counting = 18997.08441194 -18852.64795915
entropy T*S EENTRO = 0.05120466
eigenvalues EBANDS = -2157.74875491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26310145 eV
energy without entropy = -383.31430611 energy(sigma->0) = -383.28016967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9389617E-02 (-0.4043529E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1504688 magnetization
Broyden mixing:
rms(total) = 0.13667E-01 rms(broyden)= 0.13661E-01
rms(prec ) = 0.17200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
4.1621 2.4777 1.7913 0.6546 0.6546 1.1229 1.1229 0.9309 0.9309 0.8116
0.7748 0.3226 0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21201.02328826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48670998
PAW double counting = 18982.03039182 -18837.58530681
entropy T*S EENTRO = 0.05064330
eigenvalues EBANDS = -2147.98210630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27249107 eV
energy without entropy = -383.32313437 energy(sigma->0) = -383.28937217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8824858E-02 (-0.2838856E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1492272 magnetization
Broyden mixing:
rms(total) = 0.96431E-02 rms(broyden)= 0.95986E-02
rms(prec ) = 0.11522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
4.7532 2.3708 2.3708 0.6561 0.6561 0.9552 0.9552 1.1491 0.9480 0.9480
0.8499 0.8499 0.3228 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21207.90156637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53407343
PAW double counting = 18974.36702295 -18829.92135202
entropy T*S EENTRO = 0.04998789
eigenvalues EBANDS = -2141.15994701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28131592 eV
energy without entropy = -383.33130381 energy(sigma->0) = -383.29797855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8047326E-02 (-0.1586232E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1497815 magnetization
Broyden mixing:
rms(total) = 0.72354E-02 rms(broyden)= 0.72307E-02
rms(prec ) = 0.84372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
4.8399 2.3756 2.3756 1.2418 0.6550 0.6550 1.0744 1.0744 1.0116 1.0116
0.8446 0.8446 0.6636 0.3227 0.3867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21211.08554852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53716376
PAW double counting = 18974.23380815 -18829.78831477
entropy T*S EENTRO = 0.04999956
eigenvalues EBANDS = -2137.98693662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28936325 eV
energy without entropy = -383.33936281 energy(sigma->0) = -383.30602977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5176311E-02 (-0.4148251E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1498402 magnetization
Broyden mixing:
rms(total) = 0.51913E-02 rms(broyden)= 0.51887E-02
rms(prec ) = 0.61601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
5.8154 2.9072 2.4603 1.3566 1.3566 1.2991 0.6551 0.6551 0.8934 0.8934
0.9377 0.9377 0.8483 0.7028 0.3227 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21212.16819383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53374086
PAW double counting = 18977.56976728 -18833.12428729
entropy T*S EENTRO = 0.05009114
eigenvalues EBANDS = -2136.90612293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29453956 eV
energy without entropy = -383.34463070 energy(sigma->0) = -383.31123661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7063704E-02 (-0.4640639E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1495752 magnetization
Broyden mixing:
rms(total) = 0.36064E-02 rms(broyden)= 0.35947E-02
rms(prec ) = 0.41612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
6.6622 3.0219 2.3546 1.7778 0.6551 0.6551 1.1872 1.1872 0.9816 0.9816
0.9829 0.9829 0.8005 0.7700 0.7700 0.3227 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21214.21863783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53216002
PAW double counting = 18981.69194334 -18837.24602632
entropy T*S EENTRO = 0.05015563
eigenvalues EBANDS = -2134.86166331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30160327 eV
energy without entropy = -383.35175890 energy(sigma->0) = -383.31832181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2387774E-02 (-0.1950770E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1493999 magnetization
Broyden mixing:
rms(total) = 0.24596E-02 rms(broyden)= 0.24512E-02
rms(prec ) = 0.28842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
6.9605 3.2149 2.3858 1.7290 1.2232 1.2232 0.6552 0.6552 0.9705 0.9705
1.0230 1.0230 0.9322 0.9322 0.7446 0.6700 0.3227 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21214.80553125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53134686
PAW double counting = 18981.29312443 -18836.84630923
entropy T*S EENTRO = 0.05024429
eigenvalues EBANDS = -2134.27733133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30399104 eV
energy without entropy = -383.35423533 energy(sigma->0) = -383.32073914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2250137E-02 (-0.9450188E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1493711 magnetization
Broyden mixing:
rms(total) = 0.17135E-02 rms(broyden)= 0.17126E-02
rms(prec ) = 0.20478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
7.3637 3.5347 2.3817 2.0223 1.2585 1.2585 1.2296 1.2296 1.0071 1.0071
0.6552 0.6552 0.9178 0.9178 0.8014 0.8014 0.6830 0.3227 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21215.00287384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52711988
PAW double counting = 18983.05867291 -18838.61212947
entropy T*S EENTRO = 0.05016430
eigenvalues EBANDS = -2134.07766016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30624118 eV
energy without entropy = -383.35640548 energy(sigma->0) = -383.32296261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1897816E-02 (-0.1100852E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1494385 magnetization
Broyden mixing:
rms(total) = 0.91795E-03 rms(broyden)= 0.91186E-03
rms(prec ) = 0.11235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
7.6500 4.0197 2.4449 2.4449 1.3590 1.3590 0.6552 0.6552 0.9907 0.9907
1.1191 1.1191 0.9061 0.9061 0.9912 0.8103 0.8103 0.7057 0.3227 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21215.15428428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52319474
PAW double counting = 18984.66537501 -18840.21869984
entropy T*S EENTRO = 0.05021752
eigenvalues EBANDS = -2133.92440735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30813899 eV
energy without entropy = -383.35835651 energy(sigma->0) = -383.32487817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8723333E-03 (-0.3347343E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1494388 magnetization
Broyden mixing:
rms(total) = 0.12247E-02 rms(broyden)= 0.12228E-02
rms(prec ) = 0.13800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
8.0339 4.6137 2.6189 2.6189 1.4449 1.4449 0.6552 0.6552 1.0419 1.0419
1.0833 1.0833 1.1417 0.9789 0.9789 0.8479 0.8479 0.7112 0.7112 0.3227
0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21215.20317872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52079633
PAW double counting = 18984.30573026 -18839.85891063
entropy T*S EENTRO = 0.05023113
eigenvalues EBANDS = -2133.87414489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30901133 eV
energy without entropy = -383.35924245 energy(sigma->0) = -383.32575504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4721643E-03 (-0.2041323E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1493657 magnetization
Broyden mixing:
rms(total) = 0.42782E-03 rms(broyden)= 0.42247E-03
rms(prec ) = 0.50828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
8.0953 4.8076 2.5678 2.5678 1.4537 1.4537 1.2857 1.2857 1.2327 1.0111
1.0111 0.6552 0.6552 0.9153 0.9153 0.8388 0.8388 0.8632 0.7556 0.6824
0.3227 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21215.26116494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52055497
PAW double counting = 18983.68535600 -18839.23858127
entropy T*S EENTRO = 0.05019700
eigenvalues EBANDS = -2133.81631045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30948349 eV
energy without entropy = -383.35968049 energy(sigma->0) = -383.32621582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1358727E-03 (-0.4083903E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1493260 magnetization
Broyden mixing:
rms(total) = 0.59494E-03 rms(broyden)= 0.59386E-03
rms(prec ) = 0.67167E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6069
8.3085 5.2165 2.6606 2.6606 1.4383 1.4383 1.4122 1.4122 0.6552 0.6552
1.0638 1.0638 1.0687 1.0687 1.0858 0.9445 0.9445 0.8601 0.8601 0.7432
0.6887 0.3227 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21215.29145486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52104272
PAW double counting = 18983.64485590 -18839.19820865
entropy T*S EENTRO = 0.05018536
eigenvalues EBANDS = -2133.78650502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30961936 eV
energy without entropy = -383.35980472 energy(sigma->0) = -383.32634782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1615980E-03 (-0.7033465E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1493664 magnetization
Broyden mixing:
rms(total) = 0.38365E-03 rms(broyden)= 0.38063E-03
rms(prec ) = 0.44165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6331
8.5230 5.5454 3.0665 2.3148 1.9230 1.9230 0.6552 0.6552 1.0440 1.0440
1.1202 1.1202 1.1430 1.1430 1.0687 1.0687 0.9457 0.9457 0.9041 0.9041
0.7326 0.6949 0.3227 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21215.30544412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52077343
PAW double counting = 18983.56689815 -18839.12020719
entropy T*S EENTRO = 0.05021123
eigenvalues EBANDS = -2133.77247767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30978096 eV
energy without entropy = -383.35999219 energy(sigma->0) = -383.32651804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8265969E-04 (-0.3157795E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1493810 magnetization
Broyden mixing:
rms(total) = 0.35041E-03 rms(broyden)= 0.35022E-03
rms(prec ) = 0.39410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6358
8.5608 5.7767 3.2433 2.4555 2.4555 1.1739 1.1739 0.6552 0.6552 1.0247
1.0247 1.2847 1.2847 1.2282 1.2282 1.1488 0.9472 0.9472 0.8445 0.8445
0.7699 0.7699 0.6895 0.3859 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21215.32048216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52086915
PAW double counting = 18983.46222286 -18839.01556320
entropy T*S EENTRO = 0.05020479
eigenvalues EBANDS = -2133.75758027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30986362 eV
energy without entropy = -383.36006841 energy(sigma->0) = -383.32659855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3670117E-04 (-0.1482299E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1493681 magnetization
Broyden mixing:
rms(total) = 0.16399E-03 rms(broyden)= 0.16293E-03
rms(prec ) = 0.18339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6602
8.6811 6.0150 3.4945 2.4020 2.4020 1.6065 1.2400 1.2400 1.3412 1.3412
1.2289 1.2289 0.6552 0.6552 1.0232 1.0232 0.9434 0.9434 0.9106 0.9106
0.8690 0.8690 0.7403 0.6925 0.3227 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21215.32730319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52095705
PAW double counting = 18983.29392630 -18838.84731636
entropy T*S EENTRO = 0.05019528
eigenvalues EBANDS = -2133.75082460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30990032 eV
energy without entropy = -383.36009560 energy(sigma->0) = -383.32663208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2572820E-04 (-0.1341116E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1493604 magnetization
Broyden mixing:
rms(total) = 0.17013E-03 rms(broyden)= 0.16952E-03
rms(prec ) = 0.18664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
8.6929 6.3635 4.0075 2.5438 2.4256 1.5118 1.5118 1.1639 1.1639 1.4146
0.6552 0.6552 1.2361 1.2361 1.0158 1.0158 0.9295 0.9295 0.9575 0.9575
0.9292 0.8714 0.8714 0.7433 0.6922 0.3227 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21215.33238698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52088786
PAW double counting = 18983.26551007 -18838.81887230
entropy T*S EENTRO = 0.05019768
eigenvalues EBANDS = -2133.74572759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30992605 eV
energy without entropy = -383.36012373 energy(sigma->0) = -383.32665861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1175971E-04 (-0.4757323E-07)
number of electron 184.0000029 magnetization
augmentation part 6.1493621 magnetization
Broyden mixing:
rms(total) = 0.11119E-03 rms(broyden)= 0.11116E-03
rms(prec ) = 0.12261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6927
8.7286 6.6066 4.1756 2.5938 2.4854 1.8421 1.8421 1.3240 1.3240 0.6552
0.6552 1.0325 1.0325 1.1567 1.1567 1.1526 1.1526 0.3227 0.3859 0.9376
0.9376 0.9409 0.9409 0.8952 0.8952 0.6908 0.7669 0.7669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21215.33545743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52087108
PAW double counting = 18983.29218625 -18838.84553698
entropy T*S EENTRO = 0.05019803
eigenvalues EBANDS = -2133.74266396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30993781 eV
energy without entropy = -383.36013584 energy(sigma->0) = -383.32667049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6976798E-05 (-0.5088684E-07)
number of electron 184.0000029 magnetization
augmentation part 6.1493621 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.50875961
-Hartree energ DENC = -21215.33770692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52087234
PAW double counting = 18983.36700584 -18838.92035682
entropy T*S EENTRO = 0.05019853
eigenvalues EBANDS = -2133.74042296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30994479 eV
energy without entropy = -383.36014332 energy(sigma->0) = -383.32667763
--------------------------------------------------------------------------------------------------------
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 -57.5728 2 -57.4103 3 -57.9597 4 -57.6501 5 -57.5424
6 -58.0330 7 -93.0528 8 -93.5116 9 -93.0316 10 -92.7698
11 -92.7487 12 -93.1880 13 -93.5893 14 -93.1334 15 -92.8050
16 -92.7789 17 -79.3530 18 -79.6922 19 -80.4225 20 -80.2366
21 -79.5677 22 -79.8323 23 -80.5159 24 -80.3056 25 -71.9674
26 -72.1893 27 -72.2400 28 -71.9241 29 -72.1452 30 -72.3015
31 -41.6891 32 -41.5958 33 -43.3980 34 -41.2066 35 -41.1630
36 -41.2671 37 -41.7578 38 -41.7923 39 -41.7270 40 -44.7454
41 -44.6822 42 -39.7336 43 -39.7215 44 -39.7316 45 -39.7735
46 -39.6938 47 -39.7815 48 -42.8979 49 -42.9160 50 -42.8986
51 -43.0034 52 -41.7864 53 -41.7041 54 -43.5773 55 -41.4596
56 -41.4625 57 -41.5618 58 -41.8259 59 -41.8550 60 -41.8037
61 -44.8349 62 -44.7498 63 -39.9159 64 -39.8338 65 -39.8265
66 -39.8062 67 -39.7344 68 -39.7834 69 -42.8893 70 -42.8901
71 -43.0226 72 -43.0392
E-fermi : -5.1682 XC(G=0): -1.0248 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0768 2.00000
2 -24.9990 2.00000
3 -24.5280 2.00000
4 -24.4422 2.00000
5 -24.1940 2.00000
6 -24.0460 2.00000
7 -23.6832 2.00000
8 -23.5137 2.00000
9 -20.5724 2.00000
10 -20.5029 2.00000
11 -20.3344 2.00000
12 -20.3089 2.00000
13 -19.5557 2.00000
14 -19.5405 2.00000
15 -17.3246 2.00000
16 -17.2190 2.00000
17 -16.8680 2.00000
18 -16.6894 2.00000
19 -16.4648 2.00000
20 -16.2634 2.00000
21 -13.7358 2.00000
22 -13.5855 2.00000
23 -13.3888 2.00000
24 -13.2210 2.00000
25 -12.8215 2.00000
26 -12.7505 2.00000
27 -12.5803 2.00000
28 -12.5052 2.00000
29 -12.2776 2.00000
30 -12.1327 2.00000
31 -11.7178 2.00000
32 -11.6193 2.00000
33 -11.4336 2.00000
34 -11.3293 2.00000
35 -11.2861 2.00000
36 -11.2759 2.00000
37 -10.5739 2.00000
38 -10.5190 2.00000
39 -10.2635 2.00000
40 -10.1685 2.00000
41 -10.0454 2.00000
42 -9.9153 2.00000
43 -9.8698 2.00000
44 -9.7768 2.00000
45 -9.6726 2.00000
46 -9.6641 2.00000
47 -9.5770 2.00000
48 -9.5413 2.00000
49 -9.4399 2.00000
50 -9.4008 2.00000
51 -9.3187 2.00000
52 -9.2412 2.00000
53 -9.1645 2.00000
54 -9.0891 2.00000
55 -9.0650 2.00000
56 -8.9234 2.00000
57 -8.8323 2.00000
58 -8.6989 2.00000
59 -8.6441 2.00000
60 -8.6292 2.00000
61 -8.4831 2.00000
62 -8.4507 2.00000
63 -8.2132 2.00000
64 -8.1645 2.00000
65 -8.1207 2.00000
66 -8.0582 2.00000
67 -7.9168 2.00000
68 -7.9127 2.00000
69 -7.8660 2.00000
70 -7.7790 2.00000
71 -7.5385 2.00000
72 -7.4619 2.00000
73 -7.4483 2.00000
74 -7.3431 2.00000
75 -7.2069 2.00000
76 -7.1198 2.00000
77 -7.0510 2.00000
78 -7.0214 2.00000
79 -6.8910 2.00000
80 -6.8389 2.00000
81 -6.8006 2.00000
82 -6.7232 2.00000
83 -6.7159 2.00000
84 -6.5478 2.00000
85 -6.1235 2.00000
86 -6.0537 2.00000
87 -5.9330 2.00000
88 -5.8774 2.00001
89 -5.3776 2.05871
90 -5.3704 2.05248
91 -5.3340 1.99428
92 -5.3013 1.89452
93 -0.8345 -0.00000
94 -0.7561 -0.00000
95 -0.3799 -0.00000
96 -0.2890 -0.00000
97 -0.1877 -0.00000
98 -0.1080 -0.00000
99 -0.0392 -0.00000
100 0.0098 -0.00000
101 0.1583 0.00000
102 0.2605 0.00000
103 0.2841 0.00000
104 0.3473 0.00000
105 0.3898 0.00000
106 0.4131 0.00000
107 0.5269 0.00000
108 0.5522 0.00000
109 0.5781 0.00000
110 0.6214 0.00000
111 0.6675 0.00000
112 0.6779 0.00000
113 0.6881 0.00000
114 0.7127 0.00000
115 0.7551 0.00000
116 0.7932 0.00000
117 0.8119 0.00000
118 0.8268 0.00000
119 0.8494 0.00000
120 0.8671 0.00000
121 0.9157 0.00000
122 0.9252 0.00000
123 0.9534 0.00000
124 1.0605 0.00000
125 1.0832 0.00000
126 1.0853 0.00000
127 1.0992 0.00000
128 1.1286 0.00000
129 1.1543 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.241 -3.066 0.101 0.203 -0.039 0.015 0.032 -0.006
-3.066 1.326 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4936.81091 4298.23658 5623.44847 686.27070 -461.16640 1305.07224
Hartree 6896.23731 6434.97624 7884.13360 586.65653 -390.09694 1254.13443
E(xc) -724.02953 -724.42407 -724.20193 0.27463 -0.30140 0.00703
Local -13823.44664-12722.50651-15476.15214 -1265.61912 829.59388 -2561.26172
n-local -65.25058 -62.78108 -64.59764 -0.37819 -0.20122 -1.82912
augment 10.90477 10.18432 10.07541 -0.33941 1.44834 -0.02306
Kinetic 2747.34857 2743.02357 2724.35135 -6.27468 21.06072 4.81019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.6624336 -10.5282036 -10.1801376 0.5904468 0.3369796 0.9099980
in kB -1.5420839 -1.8742277 -1.8122651 0.1051112 0.0599890 0.1619976
external PRESSURE = -1.7428589 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 -.309E+02 -.107E+03 -.997E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 -.950E-04 -.253E-05 0.255E-04
0.599E+02 0.183E+03 0.281E+02 -.596E+02 -.180E+03 -.278E+02 -.313E+00 -.304E+01 -.264E+00 -.669E-04 -.109E-03 -.621E-04
0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.247E+02 -.165E+01 -.259E+01 -.250E+00 -.760E-04 -.110E-04 -.141E-04
-.135E+03 -.324E+02 -.105E+03 0.132E+03 0.326E+02 0.102E+03 0.275E+01 -.171E+00 0.256E+01 0.628E-04 -.900E-04 -.276E-04
0.580E+02 -.694E+02 -.104E+03 -.550E+02 0.688E+02 0.102E+03 -.288E+01 0.620E+00 0.122E+01 0.304E-03 -.409E-04 0.113E-03
0.511E+02 -.153E+03 -.632E+02 -.488E+02 0.151E+03 0.619E+02 -.221E+01 0.165E+01 0.124E+01 0.320E-04 -.454E-04 0.668E-04
0.869E+02 0.549E+02 -.105E+01 -.890E+02 -.568E+02 -.547E+00 0.217E+01 0.181E+01 0.159E+01 -.200E-03 -.631E-04 -.130E-03
0.119E+03 0.232E+02 -.215E+02 -.119E+03 -.261E+02 0.232E+02 0.157E+00 0.285E+01 -.164E+01 -.109E-03 0.414E-04 -.397E-05
-.173E+02 -.160E+03 0.265E+02 0.189E+02 0.162E+03 -.278E+02 -.161E+01 -.244E+01 0.124E+01 -.156E-03 0.320E-03 -.166E-03
-.381E+02 0.999E+02 0.781E+02 0.396E+02 -.101E+03 -.792E+02 -.140E+01 0.624E+00 0.103E+01 0.405E-03 -.346E-03 -.162E-03
0.220E+02 0.164E+03 -.783E+02 -.223E+02 -.166E+03 0.797E+02 0.250E+00 0.211E+01 -.140E+01 0.664E-04 -.469E-03 0.413E-04
-.454E+02 -.527E+02 -.451E+02 0.437E+02 0.556E+02 0.460E+02 0.182E+01 -.289E+01 -.971E+00 0.390E-04 0.137E-03 -.154E-03
-.443E+02 -.911E+02 -.557E+02 0.423E+02 0.907E+02 0.584E+02 0.201E+01 0.393E+00 -.265E+01 0.157E-03 -.339E-04 -.396E-04
-.215E+03 0.103E+03 0.509E+02 0.217E+03 -.106E+03 -.524E+02 -.194E+01 0.229E+01 0.146E+01 -.141E-03 -.791E-03 -.117E-03
0.486E+02 0.105E+03 0.903E+02 -.504E+02 -.106E+03 -.920E+02 0.178E+01 0.483E+00 0.164E+01 0.607E-03 -.268E-03 0.138E-03
0.686E+02 0.115E+03 -.104E+03 -.700E+02 -.115E+03 0.106E+03 0.145E+01 0.167E+00 -.182E+01 0.294E-03 -.149E-03 -.489E-03
-.816E+02 -.650E+02 0.262E+03 0.118E+03 0.623E+02 -.273E+03 -.360E+02 0.269E+01 0.104E+02 -.128E-03 -.611E-04 -.718E-04
0.818E+02 -.559E+02 -.103E+03 -.887E+02 0.531E+02 0.121E+03 0.688E+01 0.284E+01 -.176E+02 -.324E-03 0.976E-04 -.290E-03
0.678E+02 -.111E+03 0.243E+03 -.340E+02 0.103E+03 -.241E+03 -.338E+02 0.864E+01 -.173E+01 -.232E-04 -.865E-04 -.363E-04
0.237E+03 -.228E+03 -.519E+02 -.221E+03 0.261E+03 0.433E+02 -.159E+02 -.331E+02 0.858E+01 -.186E-04 0.312E-04 0.516E-04
-.425E+02 0.177E+02 0.298E+03 0.271E+02 -.463E+02 -.316E+03 0.153E+02 0.287E+02 0.185E+02 0.296E-03 -.243E-03 -.353E-04
-.217E+03 0.469E+02 -.835E+02 0.223E+03 -.454E+02 0.982E+02 -.519E+01 -.149E+01 -.147E+02 -.390E-04 -.673E-03 -.283E-03
-.897E+02 -.122E+03 0.252E+03 0.791E+02 0.890E+02 -.258E+03 0.106E+02 0.327E+02 0.559E+01 0.128E-03 -.230E-03 -.868E-04
-.313E+03 -.173E+03 -.278E+02 0.339E+03 0.159E+03 0.452E+01 -.263E+02 0.139E+02 0.233E+02 0.132E-03 -.285E-03 -.187E-03
0.425E+01 0.514E+02 -.848E+01 -.455E+01 -.529E+02 0.919E+01 0.214E+00 0.148E+01 -.694E+00 -.104E-03 -.219E-03 -.160E-03
0.102E+03 0.417E+02 -.205E+03 -.101E+03 -.569E+02 0.208E+03 -.108E+01 0.153E+02 -.319E+01 -.635E-04 0.809E-04 0.171E-03
0.346E+02 -.122E+03 0.800E+02 -.492E+02 0.122E+03 -.856E+02 0.144E+02 -.640E+00 0.542E+01 0.575E-03 -.103E-04 0.283E-04
-.480E+02 0.134E+03 0.307E+00 0.470E+02 -.135E+03 0.748E-01 0.103E+01 0.722E+00 -.433E+00 0.356E-03 -.535E-03 -.117E-03
-.735E+02 0.811E+02 -.213E+03 0.603E+02 -.864E+02 0.219E+03 0.132E+02 0.530E+01 -.570E+01 0.752E-04 -.146E-03 -.497E-03
-.760E+02 0.186E+03 0.102E+03 0.622E+02 -.187E+03 -.108E+03 0.139E+02 0.129E+01 0.603E+01 -.909E-04 0.231E-03 0.142E-03
0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.349E-04 -.739E-06 0.211E-04
0.978E+01 -.738E+02 -.428E+02 -.864E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.288E-04 0.948E-05 0.130E-04
0.460E+02 -.464E+02 0.776E+02 -.521E+02 0.497E+02 -.815E+02 0.614E+01 -.335E+01 0.394E+01 -.371E-04 0.504E-05 -.291E-04
0.272E+02 0.633E+02 -.495E+02 -.279E+02 -.656E+02 0.543E+02 0.718E+00 0.229E+01 -.482E+01 -.168E-04 -.359E-04 -.508E-05
-.355E+02 0.601E+02 0.340E+02 0.401E+02 -.620E+02 -.360E+02 -.466E+01 0.190E+01 0.197E+01 -.691E-06 -.438E-04 -.219E-04
0.500E+02 0.583E+02 0.412E+02 -.538E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 -.101E-04 -.251E-04 -.163E-04
0.723E+02 0.143E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 -.239E-05 -.289E-05 0.443E-05
0.571E+02 0.406E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.136E-04 0.645E-05 -.499E-06
0.343E+01 0.677E+02 0.277E+02 -.178E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.223E-04 0.825E-05 -.314E-05
0.648E+02 -.601E+02 0.934E+02 -.694E+02 0.641E+02 -.990E+02 0.458E+01 -.400E+01 0.566E+01 0.188E-05 -.185E-04 -.421E-06
0.114E+03 0.182E+00 -.450E+02 -.121E+03 -.205E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 0.362E-04 0.141E-04 -.229E-05
-.105E+02 -.345E+02 0.493E+02 0.115E+02 0.354E+02 -.522E+02 -.102E+01 -.870E+00 0.287E+01 -.224E-04 0.403E-04 -.678E-04
0.975E+01 -.630E+02 -.274E+02 -.981E+01 0.655E+02 0.293E+02 0.638E-01 -.245E+01 -.190E+01 -.293E-04 0.738E-04 0.959E-05
-.921E+01 0.410E+02 -.892E+01 0.107E+02 -.431E+02 0.105E+02 -.150E+01 0.209E+01 -.161E+01 0.137E-03 -.123E-03 0.264E-04
-.457E+01 0.232E+02 0.582E+02 0.470E+01 -.241E+02 -.614E+02 -.173E+00 0.713E+00 0.304E+01 0.600E-04 -.762E-04 -.958E-04
0.273E+02 0.603E+02 -.183E+01 -.292E+02 -.623E+02 0.582E+00 0.194E+01 0.205E+01 0.125E+01 -.135E-04 -.102E-03 -.287E-04
-.148E+02 0.444E+02 -.327E+02 0.173E+02 -.459E+02 0.339E+02 -.247E+01 0.146E+01 -.123E+01 0.729E-04 -.922E-04 0.228E-04
0.871E+02 -.192E+02 -.265E+02 -.939E+02 0.214E+02 0.254E+02 0.675E+01 -.225E+01 0.113E+01 -.176E-03 0.583E-04 0.832E-05
-.177E+02 -.432E+02 -.794E+02 0.211E+02 0.475E+02 0.841E+02 -.339E+01 -.421E+01 -.474E+01 0.730E-04 0.108E-03 0.143E-03
-.383E+02 -.378E+02 0.700E+02 0.434E+02 0.398E+02 -.748E+02 -.509E+01 -.211E+01 0.461E+01 0.147E-03 0.387E-04 -.971E-04
0.738E+01 -.549E+02 -.592E+02 -.646E+01 0.581E+02 0.656E+02 -.119E+01 -.322E+01 -.637E+01 0.792E-04 0.687E-04 0.108E-03
-.218E+02 -.110E+02 -.862E+02 0.212E+02 0.111E+02 0.914E+02 0.570E+00 -.975E-01 -.523E+01 0.962E-05 -.136E-04 0.682E-06
-.952E+02 0.158E+02 -.780E+01 0.100E+03 -.176E+02 0.696E+01 -.491E+01 0.183E+01 0.847E+00 -.811E-05 -.150E-04 -.119E-04
-.380E+02 -.632E+02 0.754E+02 0.410E+02 0.700E+02 -.783E+02 -.300E+01 -.683E+01 0.289E+01 0.191E-04 -.595E-04 -.252E-05
0.122E+02 -.533E+01 -.840E+02 -.123E+02 0.434E+01 0.895E+02 0.164E+00 0.106E+01 -.534E+01 0.467E-04 -.112E-04 0.178E-04
0.323E+02 0.252E+02 0.660E+00 -.353E+02 -.291E+02 -.300E+01 0.315E+01 0.387E+01 0.239E+01 0.132E-03 -.251E-04 0.561E-04
0.379E+02 -.689E+02 -.112E+02 -.401E+02 0.737E+02 0.104E+02 0.222E+01 -.474E+01 0.875E+00 0.687E-04 -.182E-05 0.362E-04
0.106E+02 -.825E+02 0.140E+02 -.107E+02 0.874E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 0.788E-05 -.446E-04 0.261E-04
0.354E+01 -.361E+02 -.736E+02 -.331E+01 0.367E+02 0.790E+02 -.228E+00 -.558E+00 -.532E+01 0.486E-05 -.115E-04 0.705E-05
0.613E+02 -.161E+02 -.365E+00 -.661E+02 0.138E+02 -.738E+00 0.474E+01 0.232E+01 0.110E+01 0.465E-04 0.830E-05 0.212E-04
-.362E+02 -.894E+02 0.870E+02 0.382E+02 0.957E+02 -.920E+02 -.204E+01 -.628E+01 0.504E+01 0.792E-05 -.586E-04 -.333E-05
-.381E+02 -.906E+02 -.711E+02 0.384E+02 0.966E+02 0.767E+02 -.350E+00 -.606E+01 -.568E+01 0.812E-05 -.105E-03 -.696E-04
-.481E+02 0.153E+02 0.517E+02 0.488E+02 -.155E+02 -.546E+02 -.726E+00 0.156E+00 0.298E+01 -.340E-04 -.944E-04 0.485E-04
-.727E+02 0.258E+02 -.192E+02 0.751E+02 -.267E+02 0.209E+02 -.243E+01 0.839E+00 -.171E+01 -.666E-04 -.687E-04 -.455E-04
0.361E+02 0.459E+02 0.611E+00 -.388E+02 -.472E+02 0.373E+00 0.263E+01 0.133E+01 -.983E+00 0.167E-03 -.220E-05 -.143E-04
0.552E+01 0.261E+01 0.537E+02 -.606E+01 -.831E+00 -.562E+02 0.544E+00 -.179E+01 0.248E+01 0.112E-03 -.109E-03 0.888E-04
0.338E+02 -.126E+01 -.302E+02 -.361E+02 0.328E+01 0.305E+02 0.232E+01 -.202E+01 -.211E+00 0.119E-03 -.763E-04 -.352E-04
0.170E+02 0.586E+02 -.257E+02 -.181E+02 -.615E+02 0.261E+02 0.109E+01 0.286E+01 -.405E+00 0.887E-04 0.373E-04 -.991E-04
-.298E+02 -.575E+02 -.561E+02 0.310E+02 0.643E+02 0.578E+02 -.131E+01 -.684E+01 -.170E+01 0.178E-04 0.707E-05 -.504E-04
-.768E+02 0.576E+02 -.455E+02 0.824E+02 -.617E+02 0.470E+02 -.564E+01 0.412E+01 -.150E+01 0.337E-04 -.360E-04 -.825E-04
-.712E+02 0.120E+02 0.651E+02 0.764E+02 -.105E+02 -.699E+02 -.516E+01 -.155E+01 0.478E+01 -.187E-03 -.104E-04 0.208E-03
-.359E+02 0.838E+02 -.329E+02 0.378E+02 -.892E+02 0.373E+02 -.195E+01 0.539E+01 -.433E+01 -.762E-04 0.253E-03 -.126E-03
-----------------------------------------------------------------------------------------------
0.383E+02 -.583E+02 -.317E+02 -.234E-12 -.199E-12 -.533E-12 -.383E+02 0.583E+02 0.317E+02 0.261E-02 -.450E-02 -.239E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46549 10.53604 4.90060 0.006697 -0.003382 -0.003030
8.02501 7.93282 4.16859 0.001120 -0.005967 0.004836
4.11821 9.11116 3.41968 0.000609 -0.001468 -0.003131
19.34411 12.78161 7.28841 0.090238 0.041254 0.005876
16.47894 11.63682 7.33537 0.031014 0.013967 0.077715
17.84213 15.52269 7.28697 -0.001548 -0.005163 -0.003311
8.08375 9.79650 4.27418 0.002343 -0.001386 -0.006602
5.06472 10.70506 3.68565 0.004857 0.000505 0.006023
10.82815 10.78061 5.41473 -0.029352 0.020271 -0.014489
13.48416 9.48166 5.41307 0.043008 0.010297 -0.015248
11.25675 8.43896 7.28404 -0.003610 -0.044768 -0.009984
18.16815 11.50665 6.57616 0.108770 0.031041 -0.002296
19.26989 14.51307 6.61600 -0.004747 0.013366 -0.010773
19.06436 8.45048 6.51637 0.030738 -0.004326 0.007599
17.12074 6.42055 5.46065 -0.041215 0.062548 -0.000997
16.96076 7.34165 8.38155 0.084435 -0.006898 0.123825
8.46121 10.45762 2.80658 -0.001675 -0.012482 -0.010265
9.28357 10.20319 5.33745 -0.025367 0.002045 -0.004811
5.80023 11.22361 2.27254 -0.000085 0.006092 0.000541
4.00440 11.92673 4.09031 -0.004759 0.000533 0.004819
18.08077 11.67037 4.92848 -0.029176 0.025432 0.069126
18.74809 10.00891 6.93433 0.032443 -0.017884 -0.006304
19.14226 14.29721 4.95850 0.014703 -0.003243 0.000815
20.69657 15.34095 6.85173 0.014346 0.012200 -0.003933
11.86590 9.52097 6.04090 -0.081825 -0.030067 0.011310
10.38380 9.19394 8.56285 -0.010361 0.001806 0.016655
14.10734 11.09028 5.47812 -0.117430 0.099569 -0.117344
17.70575 7.40770 6.78939 -0.020131 -0.022041 -0.051926
18.02190 7.71638 9.68631 0.015452 0.007577 -0.002615
18.16852 5.16836 4.89957 -0.005179 -0.009123 -0.007626
6.11745 9.96377 5.77781 -0.002243 0.000961 -0.000467
6.70108 11.55253 5.26335 -0.000635 0.002093 -0.005292
7.69570 10.86047 2.34535 0.000283 -0.000591 -0.002157
7.87015 7.47287 5.15597 -0.001890 -0.005299 0.006120
8.97639 7.55182 3.76721 0.000998 -0.001650 0.000917
7.22159 7.59068 3.49836 -0.000600 0.003738 0.000418
3.32280 9.23542 2.66891 -0.001969 0.000576 -0.001135
3.65242 8.75659 4.35276 -0.001569 0.003436 -0.002825
4.79076 8.31532 3.06560 -0.004959 -0.005493 -0.001743
5.24489 11.68430 1.62394 -0.003812 0.002965 -0.001251
3.15268 11.68094 4.48139 -0.004424 -0.009990 0.004886
11.31861 11.17989 4.06727 0.000352 0.000938 -0.010180
10.79372 11.95672 6.33030 0.004395 0.010391 0.013352
14.22346 8.44974 6.21247 -0.010423 0.044552 -0.034230
13.56661 9.13908 3.96983 -0.039763 -0.113203 -0.124993
10.31446 7.45530 6.67713 -0.002365 -0.002393 0.006431
12.44245 7.75327 7.86955 0.002197 0.002934 0.000941
9.43608 9.52387 8.39779 -0.020584 0.004470 -0.003462
10.86413 9.80194 9.22174 0.002859 0.014713 0.017017
14.83896 11.38055 4.83061 -0.045265 -0.068441 -0.121747
14.28216 11.53152 6.37749 -0.272738 0.026466 -0.044903
19.21614 12.81100 8.38422 0.006644 -0.003275 -0.007220
20.36451 12.40629 7.10242 0.075032 0.024089 0.003795
18.45564 12.51576 4.59905 -0.024057 -0.026530 0.011891
16.45943 11.43255 8.41124 0.130683 0.071732 0.175010
15.85022 10.87723 6.85999 0.106762 -0.117860 0.053914
16.02007 12.62113 7.14957 0.047480 0.001354 0.051005
17.81906 16.53130 6.84610 0.002152 -0.001883 -0.000327
17.90357 15.63303 8.38130 0.002105 0.001464 -0.005558
16.87975 15.03985 7.05942 -0.001048 0.003586 0.001558
19.38132 15.04615 4.38965 0.000749 -0.003917 -0.001506
20.70829 16.04178 7.52068 -0.002412 0.008416 0.005319
19.41094 8.35080 5.06480 -0.004582 0.001355 0.006540
20.24048 8.04505 7.33851 0.005222 0.000088 -0.000070
15.86594 5.78428 5.95388 0.004914 -0.004694 0.001451
16.87335 7.28074 4.26806 0.005835 -0.010230 0.010933
15.84863 8.33016 8.48284 -0.015258 0.006285 0.002282
16.44859 5.95202 8.56277 -0.004621 0.005136 -0.012989
18.21799 8.68851 9.91523 -0.016521 -0.041904 -0.016064
18.83270 7.13416 9.88773 -0.046181 0.024932 -0.018415
18.90696 5.39112 4.23709 0.015655 0.000007 -0.019025
18.45458 4.41406 5.51868 0.009288 -0.029631 0.007323
-----------------------------------------------------------------------------------
total drift: 0.007840 -0.039616 -0.008097
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3099447872 eV
energy without entropy= -383.3601433179 energy(sigma->0) = -383.32667763
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.497 0.013 2.182
5 0.675 1.517 0.017 2.209
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.906
10 0.680 0.990 0.241 1.911
11 0.679 0.982 0.236 1.898
12 0.666 0.966 0.339 1.971
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.198 0.006 3.178
26 0.963 2.236 0.014 3.214
27 0.968 2.234 0.014 3.217
28 0.975 2.196 0.006 3.177
29 0.961 2.239 0.014 3.214
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.165
56 0.162 0.002 0.000 0.165
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.81 3.04 91.96
total amount of memory used by VASP MPI-rank0 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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): 726.755
User time (sec): 645.826
System time (sec): 80.930
Elapsed time (sec): 727.586
Maximum memory used (kb): 1305156.
Average memory used (kb): N/A
Minor page faults: 393910
Major page faults: 0
Voluntary context switches: 12747