./iterations/neb0_image06_iter16_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:35:21
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.489- 56 1.09 55 1.10 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 1.87
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.75
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 0.134 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 0.395 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 1.75 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 0.423 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 0.529 0.544 0.458- 5 1.09
57 0.534 0.631 0.477- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.50
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.285- 15 1.49
67 0.528 0.417 0.566- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 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)
0.215546270 0.526799550 0.326743180
0.267532110 0.396638060 0.277961550
0.137299010 0.455547910 0.228020510
0.644834540 0.639120410 0.485836970
0.549540720 0.581968880 0.489451620
0.594709660 0.776141300 0.485746720
0.269486810 0.489821880 0.284999800
0.168855780 0.535236880 0.245747810
0.360962340 0.539046020 0.361022380
0.449385520 0.473977460 0.360720850
0.375244580 0.421926860 0.485687070
0.605709440 0.575385250 0.438436770
0.642302870 0.725663300 0.441004910
0.635459970 0.422518750 0.434392460
0.570663930 0.321044400 0.364006450
0.565338360 0.367085790 0.558783080
0.282058300 0.522837720 0.187135410
0.309482210 0.510171890 0.355856090
0.193374380 0.561196540 0.151556540
0.133508880 0.596302180 0.272755940
0.602605470 0.583550850 0.328610020
0.624933130 0.500445020 0.462233370
0.638070890 0.714849980 0.330504010
0.689848250 0.767064720 0.456733720
0.395499120 0.476019430 0.402814250
0.346145950 0.459685440 0.570927650
0.469835730 0.554610030 0.364588600
0.590160950 0.370375140 0.452542700
0.600711400 0.385825350 0.645651700
0.605580310 0.258402420 0.326559540
0.203945020 0.498184000 0.385220910
0.223404860 0.577624480 0.350921300
0.256556220 0.543019830 0.156390070
0.262367510 0.373627170 0.343773850
0.299241960 0.377573840 0.251208230
0.240749670 0.379533640 0.233282850
0.110786300 0.461773590 0.177969900
0.121773490 0.437829910 0.290233840
0.159717920 0.415755720 0.204421170
0.174854160 0.584212580 0.108315860
0.105115430 0.584026260 0.298819960
0.377312280 0.558992720 0.271218900
0.359824500 0.597827000 0.422070400
0.474140200 0.422583520 0.414140270
0.452238980 0.456828740 0.264547660
0.343850960 0.372767960 0.445195110
0.414780460 0.387660760 0.524667860
0.314557300 0.476191480 0.559894080
0.362159000 0.490100580 0.614832700
0.494583560 0.568948470 0.322028150
0.475612540 0.576617910 0.424591770
0.640512030 0.640549740 0.558875690
0.678831600 0.620356170 0.473448480
0.615144310 0.625769270 0.306571360
0.548747620 0.571727930 0.561167030
0.528853000 0.543689110 0.457763080
0.534064300 0.631009960 0.476712540
0.593936880 0.826572570 0.456352370
0.596755470 0.781660530 0.558705250
0.562627190 0.752010170 0.470586020
0.646016700 0.752311100 0.292585440
0.690245510 0.802103240 0.501334440
0.646998560 0.417554320 0.337605040
0.674657560 0.402273320 0.489194100
0.528845290 0.289232020 0.396882530
0.562418750 0.364037340 0.284521230
0.528245560 0.416526650 0.565542610
0.548256340 0.297591650 0.570817620
0.607227300 0.434402480 0.660968840
0.627717250 0.356728010 0.659143180
0.630201500 0.269567440 0.282401770
0.615115980 0.220690390 0.367852950
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)
0.21554627 0.52679955 0.32674318
0.26753211 0.39663806 0.27796155
0.13729901 0.45554791 0.22802051
0.64483454 0.63912041 0.48583697
0.54954072 0.58196888 0.48945162
0.59470966 0.77614130 0.48574672
0.26948681 0.48982188 0.28499980
0.16885578 0.53523688 0.24574781
0.36096234 0.53904602 0.36102238
0.44938552 0.47397746 0.36072085
0.37524458 0.42192686 0.48568707
0.60570944 0.57538525 0.43843677
0.64230287 0.72566330 0.44100491
0.63545997 0.42251875 0.43439246
0.57066393 0.32104440 0.36400645
0.56533836 0.36708579 0.55878308
0.28205830 0.52283772 0.18713541
0.30948221 0.51017189 0.35585609
0.19337438 0.56119654 0.15155654
0.13350888 0.59630218 0.27275594
0.60260547 0.58355085 0.32861002
0.62493313 0.50044502 0.46223337
0.63807089 0.71484998 0.33050401
0.68984825 0.76706472 0.45673372
0.39549912 0.47601943 0.40281425
0.34614595 0.45968544 0.57092765
0.46983573 0.55461003 0.36458860
0.59016095 0.37037514 0.45254270
0.60071140 0.38582535 0.64565170
0.60558031 0.25840242 0.32655954
0.20394502 0.49818400 0.38522091
0.22340486 0.57762448 0.35092130
0.25655622 0.54301983 0.15639007
0.26236751 0.37362717 0.34377385
0.29924196 0.37757384 0.25120823
0.24074967 0.37953364 0.23328285
0.11078630 0.46177359 0.17796990
0.12177349 0.43782991 0.29023384
0.15971792 0.41575572 0.20442117
0.17485416 0.58421258 0.10831586
0.10511543 0.58402626 0.29881996
0.37731228 0.55899272 0.27121890
0.35982450 0.59782700 0.42207040
0.47414020 0.42258352 0.41414027
0.45223898 0.45682874 0.26454766
0.34385096 0.37276796 0.44519511
0.41478046 0.38766076 0.52466786
0.31455730 0.47619148 0.55989408
0.36215900 0.49010058 0.61483270
0.49458356 0.56894847 0.32202815
0.47561254 0.57661791 0.42459177
0.64051203 0.64054974 0.55887569
0.67883160 0.62035617 0.47344848
0.61514431 0.62576927 0.30657136
0.54874762 0.57172793 0.56116703
0.52885300 0.54368911 0.45776308
0.53406430 0.63100996 0.47671254
0.59393688 0.82657257 0.45635237
0.59675547 0.78166053 0.55870525
0.56262719 0.75201017 0.47058602
0.64601670 0.75231110 0.29258544
0.69024551 0.80210324 0.50133444
0.64699856 0.41755432 0.33760504
0.67465756 0.40227332 0.48919410
0.52884529 0.28923202 0.39688253
0.56241875 0.36403734 0.28452123
0.52824556 0.41652665 0.56554261
0.54825634 0.29759165 0.57081762
0.60722730 0.43440248 0.66096884
0.62771725 0.35672801 0.65914318
0.63020150 0.26956744 0.28240177
0.61511598 0.22069039 0.36785295
position of ions in cartesian coordinates (Angst):
6.46638810 10.53599100 4.90114770
8.02596330 7.93276120 4.16942325
4.11897030 9.11095820 3.42030765
19.34503620 12.78240820 7.28755455
16.48622160 11.63937760 7.34177430
17.84128980 15.52282600 7.28620080
8.08460430 9.79643760 4.27499700
5.06567340 10.70473760 3.68621715
10.82887020 10.78092040 5.41533570
13.48156560 9.47954920 5.41081275
11.25733740 8.43853720 7.28530605
18.17128320 11.50770500 6.57655155
19.26908610 14.51326600 6.61507365
19.06379910 8.45037500 6.51588690
17.11991790 6.42088800 5.46009675
16.96015080 7.34171580 8.38174620
8.46174900 10.45675440 2.80703115
9.28446630 10.20343780 5.33784135
5.80123140 11.22393080 2.27334810
4.00526640 11.92604360 4.09133910
18.07816410 11.67101700 4.92915030
18.74799390 10.00890040 6.93350055
19.14212670 14.29699960 4.95756015
20.69544750 15.34129440 6.85100580
11.86497360 9.52038860 6.04221375
10.38437850 9.19370880 8.56391475
14.09507190 11.09220060 5.46882900
17.70482850 7.40750280 6.78814050
18.02134200 7.71650700 9.68477550
18.16740930 5.16804840 4.89839310
6.11835060 9.96368000 5.77831365
6.70214580 11.55248960 5.26381950
7.69668660 10.86039660 2.34585105
7.87102530 7.47254340 5.15660775
8.97725880 7.55147680 3.76812345
7.22249010 7.59067280 3.49924275
3.32358900 9.23547180 2.66954850
3.65320470 8.75659820 4.35350760
4.79153760 8.31511440 3.06631755
5.24562480 11.68425160 1.62473790
3.15346290 11.68052520 4.48229940
11.31936840 11.17985440 4.06828350
10.79473500 11.95654000 6.33105600
14.22420600 8.45167040 6.21210405
13.56716940 9.13657480 3.96821490
10.31552880 7.45535920 6.67792665
12.44341380 7.75321520 7.87001790
9.43671900 9.52382960 8.39841120
10.86477000 9.80201160 9.22249050
14.83750680 11.37896940 4.83042225
14.26837620 11.53235820 6.36887655
19.21536090 12.81099480 8.38313535
20.36494800 12.40712340 7.10172720
18.45432930 12.51538540 4.59857040
16.46242860 11.43455860 8.41750545
15.86559000 10.87378220 6.86644620
16.02192900 12.62019920 7.15068810
17.81810640 16.53145140 6.84528555
17.90266410 15.63321060 8.38057875
16.87881570 15.04020340 7.05879030
19.38050100 15.04622200 4.38878160
20.70736530 16.04206480 7.52001660
19.40995680 8.35108640 5.06407560
20.23972680 8.04546640 7.33791150
15.86535870 5.78464040 5.95323795
16.87256250 7.28074680 4.26781845
15.84736680 8.33053300 8.48313915
16.44769020 5.95183300 8.56226430
18.21681900 8.68804960 9.91453260
18.83151750 7.13456020 9.88714770
18.90604500 5.39134880 4.23602655
18.45347940 4.41380780 5.51779425
--------------------------------------------------------------------------------------------------------
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 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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 2395
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) : 0.1451455E+04 (-0.4422740E+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 = 14858.65566833
-Hartree energ DENC = -20374.06786989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28256172
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00376987
eigenvalues EBANDS = -1103.26113956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.45540293 eV
energy without entropy = 1451.45917279 energy(sigma->0) = 1451.45665955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223646E+04 (-0.1147502E+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 = 14858.65566833
-Hartree energ DENC = -20374.06786989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28256172
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05537901
eigenvalues EBANDS = -2326.96607814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.80961323 eV
energy without entropy = 227.75423422 energy(sigma->0) = 227.79115356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5932221E+03 (-0.5899184E+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 = 14858.65566833
-Hartree energ DENC = -20374.06786989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28256172
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03209947
eigenvalues EBANDS = -2920.16493954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.41252771 eV
energy without entropy = -365.44462718 energy(sigma->0) = -365.42322754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6782129E+02 (-0.6756782E+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 = 14858.65566833
-Hartree energ DENC = -20374.06786989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28256172
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926143
eigenvalues EBANDS = -2987.99338860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.23381482 eV
energy without entropy = -433.27307625 energy(sigma->0) = -433.24690196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1483048E+01 (-0.1480610E+01)
number of electron 184.0000030 magnetization
augmentation part 8.2883164 magnetization
Broyden mixing:
rms(total) = 0.42674E+01 rms(broyden)= 0.42650E+01
rms(prec ) = 0.44272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -20374.06786989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28256172
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03967179
eigenvalues EBANDS = -2989.47684705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.71686290 eV
energy without entropy = -434.75653469 energy(sigma->0) = -434.73008683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586213E+02 (-0.1484314E+02)
number of electron 184.0000016 magnetization
augmentation part 6.3910998 magnetization
Broyden mixing:
rms(total) = 0.20830E+01 rms(broyden)= 0.20822E+01
rms(prec ) = 0.21212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -20802.55393588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.53980481
PAW double counting = 10137.53247971 -9992.04955850
entropy T*S EENTRO = 0.04941849
eigenvalues EBANDS = -2535.27031937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.85473681 eV
energy without entropy = -388.90415530 energy(sigma->0) = -388.87120964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3442067E+01 (-0.1332309E+01)
number of electron 184.0000016 magnetization
augmentation part 6.1008790 magnetization
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -20945.49792388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.70721695
PAW double counting = 15051.17787526 -14906.41849515
entropy T*S EENTRO = 0.03676493
eigenvalues EBANDS = -2396.31548178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.41266973 eV
energy without entropy = -385.44943467 energy(sigma->0) = -385.42492471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1443201E+01 (-0.2619300E+00)
number of electron 184.0000016 magnetization
augmentation part 6.1976291 magnetization
Broyden mixing:
rms(total) = 0.43897E+00 rms(broyden)= 0.43889E+00
rms(prec ) = 0.45829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4598
2.2416 1.0690 1.0690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21019.44541027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.68003809
PAW double counting = 17285.47788513 -17140.93278879
entropy T*S EENTRO = 0.03883283
eigenvalues EBANDS = -2324.68539969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96946878 eV
energy without entropy = -384.00830161 energy(sigma->0) = -383.98241306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5338833E+00 (-0.1668067E+00)
number of electron 184.0000017 magnetization
augmentation part 6.1706974 magnetization
Broyden mixing:
rms(total) = 0.13154E+00 rms(broyden)= 0.13140E+00
rms(prec ) = 0.15004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
2.2895 1.1059 0.9361 0.9361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21100.28570151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.74703347
PAW double counting = 18948.56878328 -18804.32798136
entropy T*S EENTRO = 0.01828375
eigenvalues EBANDS = -2247.05337706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43558550 eV
energy without entropy = -383.45386925 energy(sigma->0) = -383.44168009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9051806E-01 (-0.1697958E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1600990 magnetization
Broyden mixing:
rms(total) = 0.11845E+00 rms(broyden)= 0.11835E+00
rms(prec ) = 0.13688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
2.2598 1.1894 0.8853 0.8801 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21119.58367344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28818580
PAW double counting = 19051.83692623 -18907.57420115
entropy T*S EENTRO = 0.05141740
eigenvalues EBANDS = -2228.26109621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34506745 eV
energy without entropy = -383.39648485 energy(sigma->0) = -383.36220658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1617977E-01 (-0.5110567E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1612037 magnetization
Broyden mixing:
rms(total) = 0.90237E-01 rms(broyden)= 0.89969E-01
rms(prec ) = 0.10574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
2.2930 1.2429 0.8596 0.8596 0.7147 0.7147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21128.75624977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42121267
PAW double counting = 19043.82433669 -18899.52493017
entropy T*S EENTRO = 0.05028128
eigenvalues EBANDS = -2219.24091230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32888768 eV
energy without entropy = -383.37916895 energy(sigma->0) = -383.34564810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3047338E-01 (-0.4606205E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1581572 magnetization
Broyden mixing:
rms(total) = 0.68543E-01 rms(broyden)= 0.68478E-01
rms(prec ) = 0.82858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
2.1283 1.7219 1.0782 1.0782 0.7274 0.5602 0.5602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21138.81934089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65388091
PAW double counting = 19073.98939178 -18929.67044425
entropy T*S EENTRO = 0.05059116
eigenvalues EBANDS = -2209.39986694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29841430 eV
energy without entropy = -383.34900546 energy(sigma->0) = -383.31527802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1039482E-01 (-0.2223562E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1557020 magnetization
Broyden mixing:
rms(total) = 0.71547E-01 rms(broyden)= 0.71447E-01
rms(prec ) = 0.85054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
2.2607 2.2607 1.1220 1.1220 0.9185 0.6534 0.6534 0.3816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21152.08757201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85441379
PAW double counting = 19048.91229146 -18904.55020455
entropy T*S EENTRO = 0.05293419
eigenvalues EBANDS = -2196.36725629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28801948 eV
energy without entropy = -383.34095367 energy(sigma->0) = -383.30566421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1593017E-01 (-0.7382731E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1534158 magnetization
Broyden mixing:
rms(total) = 0.42618E-01 rms(broyden)= 0.42379E-01
rms(prec ) = 0.51561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
2.4604 2.4604 1.0633 1.0633 0.8674 0.8674 0.6084 0.6084 0.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21169.17505307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12590700
PAW double counting = 19031.23465787 -18886.83277452
entropy T*S EENTRO = 0.05165855
eigenvalues EBANDS = -2179.57385907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27208931 eV
energy without entropy = -383.32374787 energy(sigma->0) = -383.28930883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4036186E-03 (-0.3124786E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1504286 magnetization
Broyden mixing:
rms(total) = 0.43998E-01 rms(broyden)= 0.43862E-01
rms(prec ) = 0.51820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
2.6418 2.6418 1.1188 1.1188 0.6478 0.6478 0.8485 0.8485 0.6571 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21177.75363459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25393861
PAW double counting = 19019.26254286 -18874.84737335
entropy T*S EENTRO = 0.05125126
eigenvalues EBANDS = -2171.13578441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27168569 eV
energy without entropy = -383.32293695 energy(sigma->0) = -383.28876945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.4337564E-03 (-0.6061050E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1502648 magnetization
Broyden mixing:
rms(total) = 0.24250E-01 rms(broyden)= 0.24217E-01
rms(prec ) = 0.30538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
2.9845 2.5575 1.1158 1.1158 0.9633 0.9633 0.6969 0.6969 0.6137 0.6137
0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21186.79411377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37386485
PAW double counting = 19015.43503511 -18871.00707080
entropy T*S EENTRO = 0.04987123
eigenvalues EBANDS = -2162.22621249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27125194 eV
energy without entropy = -383.32112317 energy(sigma->0) = -383.28787568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4563588E-02 (-0.4332191E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1506731 magnetization
Broyden mixing:
rms(total) = 0.12485E-01 rms(broyden)= 0.12431E-01
rms(prec ) = 0.18348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
3.3908 2.5572 1.1784 1.1784 1.0620 1.0620 0.9350 0.6982 0.6982 0.6228
0.6228 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21192.96023891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43250600
PAW double counting = 19006.68132849 -18862.24586388
entropy T*S EENTRO = 0.05010652
eigenvalues EBANDS = -2156.13102767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27581553 eV
energy without entropy = -383.32592205 energy(sigma->0) = -383.29251770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1134765E-01 (-0.3495377E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1497286 magnetization
Broyden mixing:
rms(total) = 0.89916E-02 rms(broyden)= 0.89772E-02
rms(prec ) = 0.12451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
4.4738 2.4967 2.0337 1.1058 1.1058 1.0785 1.0785 0.6928 0.6928 0.7782
0.6103 0.6103 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21202.65334149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49882533
PAW double counting = 18986.07117312 -18841.62709279
entropy T*S EENTRO = 0.04997139
eigenvalues EBANDS = -2146.52407266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28716317 eV
energy without entropy = -383.33713456 energy(sigma->0) = -383.30382030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9313128E-02 (-0.2932932E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1492431 magnetization
Broyden mixing:
rms(total) = 0.10656E-01 rms(broyden)= 0.10645E-01
rms(prec ) = 0.12107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
4.9642 2.4665 2.2352 1.0549 1.0549 1.0299 0.9385 0.8672 0.8672 0.6936
0.6936 0.6085 0.6085 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21209.94057209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54874662
PAW double counting = 18981.05432451 -18836.60977798
entropy T*S EENTRO = 0.05050138
eigenvalues EBANDS = -2139.29707267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29647630 eV
energy without entropy = -383.34697768 energy(sigma->0) = -383.31331009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4238006E-02 (-0.1120495E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1493780 magnetization
Broyden mixing:
rms(total) = 0.88531E-02 rms(broyden)= 0.88266E-02
rms(prec ) = 0.10229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
4.9688 2.3802 2.3802 0.9538 0.9538 0.6956 0.6956 1.0086 1.0086 0.9167
0.9122 0.9122 0.5971 0.5971 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21211.50269547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55099629
PAW double counting = 18981.39132197 -18836.94668424
entropy T*S EENTRO = 0.04977423
eigenvalues EBANDS = -2137.74080100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30071431 eV
energy without entropy = -383.35048854 energy(sigma->0) = -383.31730572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4084956E-02 (-0.5751746E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1495961 magnetization
Broyden mixing:
rms(total) = 0.58546E-02 rms(broyden)= 0.58326E-02
rms(prec ) = 0.70159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
5.7490 2.5457 2.5457 1.5468 1.2627 1.2627 1.0884 1.0884 0.6982 0.6982
0.8885 0.6884 0.6884 0.6365 0.6365 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21212.25502256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54958512
PAW double counting = 18986.82300340 -18842.37927340
entropy T*S EENTRO = 0.05030069
eigenvalues EBANDS = -2136.99076644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30479926 eV
energy without entropy = -383.35509995 energy(sigma->0) = -383.32156616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9234550E-02 (-0.8161381E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1494181 magnetization
Broyden mixing:
rms(total) = 0.31110E-02 rms(broyden)= 0.31026E-02
rms(prec ) = 0.35865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
6.5807 3.0164 2.3896 1.8014 1.1821 1.1821 0.9772 0.9772 0.6999 0.6999
0.8610 0.8610 0.7927 0.6233 0.6233 0.3431 0.6535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21214.39268064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54225679
PAW double counting = 18994.34729820 -18849.90337937
entropy T*S EENTRO = 0.05026329
eigenvalues EBANDS = -2134.85516601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31403381 eV
energy without entropy = -383.36429710 energy(sigma->0) = -383.33078824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1932064E-02 (-0.1113741E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1495267 magnetization
Broyden mixing:
rms(total) = 0.33796E-02 rms(broyden)= 0.33779E-02
rms(prec ) = 0.38064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
6.8863 3.1112 2.3813 1.7109 1.0854 1.0854 1.1673 1.1673 0.9888 0.9888
0.6978 0.6978 0.8441 0.3431 0.6346 0.6346 0.6286 0.6286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21214.91682580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54018040
PAW double counting = 18993.69952955 -18849.25521923
entropy T*S EENTRO = 0.05025495
eigenvalues EBANDS = -2134.33125968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31596587 eV
energy without entropy = -383.36622083 energy(sigma->0) = -383.33271753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1283451E-02 (-0.9058438E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1493226 magnetization
Broyden mixing:
rms(total) = 0.16545E-02 rms(broyden)= 0.16489E-02
rms(prec ) = 0.19962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
7.1281 3.3423 2.2628 2.0814 1.2179 1.2179 1.1509 1.1509 0.6983 0.6983
0.9397 0.9397 0.8221 0.8221 0.3431 0.6257 0.6257 0.6476 0.6476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21215.09574606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53851106
PAW double counting = 18992.70369870 -18848.25937868
entropy T*S EENTRO = 0.05020861
eigenvalues EBANDS = -2134.15191689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31724933 eV
energy without entropy = -383.36745794 energy(sigma->0) = -383.33398553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1811947E-02 (-0.8203491E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1492051 magnetization
Broyden mixing:
rms(total) = 0.16310E-02 rms(broyden)= 0.16280E-02
rms(prec ) = 0.18898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
7.4609 3.7409 2.2539 2.2539 1.2194 1.2194 1.2547 1.2547 0.9611 0.9611
0.6978 0.6978 1.0006 1.0006 0.3431 0.6323 0.6323 0.6626 0.6626 0.6654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21215.24405356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53490897
PAW double counting = 18992.87793314 -18848.43337798
entropy T*S EENTRO = 0.05021549
eigenvalues EBANDS = -2134.00206127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31906127 eV
energy without entropy = -383.36927677 energy(sigma->0) = -383.33579977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1327279E-02 (-0.5517956E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1492083 magnetization
Broyden mixing:
rms(total) = 0.13397E-02 rms(broyden)= 0.13394E-02
rms(prec ) = 0.15147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
7.8081 4.2458 2.4652 2.4652 1.5250 1.1502 1.1502 1.1953 1.1953 0.6979
0.6979 0.9119 0.9119 0.9193 0.8804 0.8804 0.3431 0.6294 0.6294 0.6514
0.6514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21215.37469575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53286767
PAW double counting = 18993.69371728 -18849.24912183
entropy T*S EENTRO = 0.05023058
eigenvalues EBANDS = -2133.87076044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32038855 eV
energy without entropy = -383.37061913 energy(sigma->0) = -383.33713208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7594112E-03 (-0.3740355E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1492260 magnetization
Broyden mixing:
rms(total) = 0.84827E-03 rms(broyden)= 0.84284E-03
rms(prec ) = 0.95865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5610
8.0889 4.8090 2.5270 2.5270 1.4081 1.4081 1.1582 1.1582 1.2132 1.2132
0.9389 0.9389 0.6979 0.6979 1.0359 0.3431 0.8629 0.6310 0.6310 0.6947
0.6947 0.6640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21215.42795787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53132093
PAW double counting = 18993.32198600 -18848.87724465
entropy T*S EENTRO = 0.05023289
eigenvalues EBANDS = -2133.81685918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32114796 eV
energy without entropy = -383.37138085 energy(sigma->0) = -383.33789226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2842957E-03 (-0.8956733E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1491958 magnetization
Broyden mixing:
rms(total) = 0.33286E-03 rms(broyden)= 0.33126E-03
rms(prec ) = 0.40387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
8.3441 5.1196 2.6111 2.6111 1.5393 1.5393 1.1789 1.1789 1.2295 1.2295
1.1889 0.6979 0.6979 0.8922 0.8922 0.9535 0.3431 0.6310 0.6310 0.7563
0.7563 0.6921 0.6921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21215.44736087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53088677
PAW double counting = 18993.54428090 -18849.09963562
entropy T*S EENTRO = 0.05020318
eigenvalues EBANDS = -2133.79718055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32143226 eV
energy without entropy = -383.37163544 energy(sigma->0) = -383.33816665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1812010E-03 (-0.7930501E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1491920 magnetization
Broyden mixing:
rms(total) = 0.29647E-03 rms(broyden)= 0.29602E-03
rms(prec ) = 0.34157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
8.3158 5.3107 2.6906 2.6906 1.4956 1.4956 1.4991 1.1362 1.1362 1.2722
1.2722 0.6979 0.6979 0.9189 0.9189 0.9760 0.9760 0.3431 0.6311 0.6311
0.8070 0.6825 0.6825 0.6489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21215.46701445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53076750
PAW double counting = 18993.14664710 -18848.70202233
entropy T*S EENTRO = 0.05020971
eigenvalues EBANDS = -2133.77757491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32161346 eV
energy without entropy = -383.37182317 energy(sigma->0) = -383.33835003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8281063E-04 (-0.2389765E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1491921 magnetization
Broyden mixing:
rms(total) = 0.28147E-03 rms(broyden)= 0.28114E-03
rms(prec ) = 0.32279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6305
8.5119 5.6939 3.2061 2.5611 2.1465 1.5715 1.5715 1.1687 1.1687 0.6979
0.6979 1.1829 1.1829 1.0940 1.0940 0.8943 0.8943 0.3431 0.6310 0.6310
0.8683 0.8683 0.7044 0.7044 0.6728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21215.48173973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53098007
PAW double counting = 18992.94848837 -18848.50386114
entropy T*S EENTRO = 0.05021818
eigenvalues EBANDS = -2133.76315596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32169627 eV
energy without entropy = -383.37191445 energy(sigma->0) = -383.33843566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7958997E-04 (-0.3434672E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1492010 magnetization
Broyden mixing:
rms(total) = 0.14366E-03 rms(broyden)= 0.14289E-03
rms(prec ) = 0.16088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6341
8.6067 5.9371 3.5120 2.4259 2.4259 1.4595 1.4595 1.4684 1.1698 1.1698
0.6979 0.6979 1.0366 1.0366 1.0688 1.0688 0.9010 0.9010 0.9997 0.3431
0.6311 0.6311 0.7177 0.7177 0.7022 0.7022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21215.50111168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53110921
PAW double counting = 18992.83443033 -18848.38981072
entropy T*S EENTRO = 0.05020691
eigenvalues EBANDS = -2133.74397384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32177586 eV
energy without entropy = -383.37198277 energy(sigma->0) = -383.33851150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1803309E-04 (-0.1235115E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1492090 magnetization
Broyden mixing:
rms(total) = 0.11705E-03 rms(broyden)= 0.11696E-03
rms(prec ) = 0.12933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6371
8.6380 6.1218 3.7393 2.5212 2.5212 1.3415 1.3415 1.1652 1.1652 1.2664
1.2664 1.2633 1.2136 1.2136 0.6979 0.6979 0.8995 0.8995 0.3431 0.9351
0.6311 0.6311 0.7946 0.7946 0.7106 0.7106 0.6780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21215.50537846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53111208
PAW double counting = 18992.87650892 -18848.43189266
entropy T*S EENTRO = 0.05021020
eigenvalues EBANDS = -2133.73972790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32179389 eV
energy without entropy = -383.37200409 energy(sigma->0) = -383.33853063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1375568E-04 (-0.5964212E-07)
number of electron 184.0000016 magnetization
augmentation part 6.1492120 magnetization
Broyden mixing:
rms(total) = 0.70365E-04 rms(broyden)= 0.70340E-04
rms(prec ) = 0.79620E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6929
8.7563 6.6195 4.1750 2.6125 2.6125 1.8471 1.8471 1.3020 1.3020 1.2083
1.2083 0.6979 0.6979 0.9003 0.9003 1.0985 1.0985 1.0813 1.0813 1.0541
0.3431 0.6311 0.6311 0.8253 0.7197 0.7197 0.7158 0.7158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21215.50707233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53107487
PAW double counting = 18992.89087596 -18848.44627413
entropy T*S EENTRO = 0.05020940
eigenvalues EBANDS = -2133.73799535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32180765 eV
energy without entropy = -383.37201705 energy(sigma->0) = -383.33854412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1419484E-04 (-0.6114947E-07)
number of electron 184.0000016 magnetization
augmentation part 6.1492038 magnetization
Broyden mixing:
rms(total) = 0.71072E-04 rms(broyden)= 0.70958E-04
rms(prec ) = 0.78682E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6989
8.8738 6.7460 4.4740 2.7987 2.4829 1.7545 1.7545 1.3099 1.3099 1.1869
1.1869 1.4094 1.2858 1.2858 0.6979 0.6979 0.9001 0.9001 0.3431 1.0135
1.0135 0.6311 0.6311 0.8432 0.8432 0.7171 0.7171 0.7660 0.6945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21215.51019255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53106127
PAW double counting = 18992.89809862 -18848.45349535
entropy T*S EENTRO = 0.05020607
eigenvalues EBANDS = -2133.73487382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32182184 eV
energy without entropy = -383.37202791 energy(sigma->0) = -383.33855720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4260570E-05 (-0.1978936E-07)
number of electron 184.0000016 magnetization
augmentation part 6.1492038 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.65566833
-Hartree energ DENC = -21215.51233431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53101518
PAW double counting = 18992.90305817 -18848.45843127
entropy T*S EENTRO = 0.05020966
eigenvalues EBANDS = -2133.73271746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32182611 eV
energy without entropy = -383.37203577 energy(sigma->0) = -383.33856266
--------------------------------------------------------------------------------------------------------
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 -57.5707 2 -57.4078 3 -57.9590 4 -57.6481 5 -57.5410
6 -58.0338 7 -93.0495 8 -93.5099 9 -93.0266 10 -92.7632
11 -92.7476 12 -93.1839 13 -93.5900 14 -93.1363 15 -92.8049
16 -92.7827 17 -79.3500 18 -79.6883 19 -80.4213 20 -80.2351
21 -79.5731 22 -79.8358 23 -80.5169 24 -80.3051 25 -71.9656
26 -72.1938 27 -72.2277 28 -71.9273 29 -72.1485 30 -72.3053
31 -41.6876 32 -41.5942 33 -43.3960 34 -41.2046 35 -41.1608
36 -41.2649 37 -41.7573 38 -41.7917 39 -41.7261 40 -44.7443
41 -44.6814 42 -39.7294 43 -39.7204 44 -39.7311 45 -39.7691
46 -39.6938 47 -39.7840 48 -42.9006 49 -42.9193 50 -42.8733
51 -42.9826 52 -41.7896 53 -41.7096 54 -43.5816 55 -41.4594
56 -41.4581 57 -41.5565 58 -41.8265 59 -41.8553 60 -41.8036
61 -44.8356 62 -44.7495 63 -39.9171 64 -39.8391 65 -39.8278
66 -39.8081 67 -39.7348 68 -39.7848 69 -42.8987 70 -42.8993
71 -43.0234 72 -43.0406
E-fermi : -5.1718 XC(G=0): -1.0246 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0775 2.00000
2 -24.9978 2.00000
3 -24.5283 2.00000
4 -24.4410 2.00000
5 -24.1989 2.00000
6 -24.0433 2.00000
7 -23.6880 2.00000
8 -23.5109 2.00000
9 -20.5654 2.00000
10 -20.5056 2.00000
11 -20.3337 2.00000
12 -20.3160 2.00000
13 -19.5529 2.00000
14 -19.5431 2.00000
15 -17.3280 2.00000
16 -17.2179 2.00000
17 -16.8702 2.00000
18 -16.6879 2.00000
19 -16.4660 2.00000
20 -16.2616 2.00000
21 -13.7377 2.00000
22 -13.5842 2.00000
23 -13.3911 2.00000
24 -13.2191 2.00000
25 -12.8206 2.00000
26 -12.7532 2.00000
27 -12.5812 2.00000
28 -12.5042 2.00000
29 -12.2788 2.00000
30 -12.1284 2.00000
31 -11.7213 2.00000
32 -11.6125 2.00000
33 -11.4359 2.00000
34 -11.3244 2.00000
35 -11.2941 2.00000
36 -11.2492 2.00000
37 -10.5764 2.00000
38 -10.5194 2.00000
39 -10.2671 2.00000
40 -10.1675 2.00000
41 -10.0473 2.00000
42 -9.9142 2.00000
43 -9.8705 2.00000
44 -9.7761 2.00000
45 -9.6709 2.00000
46 -9.6667 2.00000
47 -9.5719 2.00000
48 -9.5387 2.00000
49 -9.4397 2.00000
50 -9.4005 2.00000
51 -9.3222 2.00000
52 -9.2445 2.00000
53 -9.1621 2.00000
54 -9.0874 2.00000
55 -9.0648 2.00000
56 -8.9212 2.00000
57 -8.8351 2.00000
58 -8.6981 2.00000
59 -8.6468 2.00000
60 -8.6267 2.00000
61 -8.4861 2.00000
62 -8.4500 2.00000
63 -8.2124 2.00000
64 -8.1657 2.00000
65 -8.1234 2.00000
66 -8.0567 2.00000
67 -7.9159 2.00000
68 -7.9106 2.00000
69 -7.8657 2.00000
70 -7.7771 2.00000
71 -7.5391 2.00000
72 -7.4629 2.00000
73 -7.4500 2.00000
74 -7.3422 2.00000
75 -7.2100 2.00000
76 -7.1206 2.00000
77 -7.0517 2.00000
78 -7.0186 2.00000
79 -6.8927 2.00000
80 -6.8366 2.00000
81 -6.8040 2.00000
82 -6.7238 2.00000
83 -6.7133 2.00000
84 -6.5444 2.00000
85 -6.1247 2.00000
86 -6.0566 2.00000
87 -5.9294 2.00000
88 -5.8748 2.00001
89 -5.3812 2.05874
90 -5.3748 2.05327
91 -5.3370 1.99282
92 -5.3050 1.89516
93 -0.8345 -0.00000
94 -0.7551 -0.00000
95 -0.3809 -0.00000
96 -0.2898 -0.00000
97 -0.1885 -0.00000
98 -0.1078 -0.00000
99 -0.0379 -0.00000
100 0.0100 -0.00000
101 0.1589 0.00000
102 0.2597 0.00000
103 0.2836 0.00000
104 0.3480 0.00000
105 0.3906 0.00000
106 0.4130 0.00000
107 0.5258 0.00000
108 0.5516 0.00000
109 0.5773 0.00000
110 0.6228 0.00000
111 0.6659 0.00000
112 0.6781 0.00000
113 0.6893 0.00000
114 0.7130 0.00000
115 0.7570 0.00000
116 0.7955 0.00000
117 0.8118 0.00000
118 0.8271 0.00000
119 0.8495 0.00000
120 0.8679 0.00000
121 0.9157 0.00000
122 0.9255 0.00000
123 0.9544 0.00000
124 1.0605 0.00000
125 1.0841 0.00000
126 1.0850 0.00000
127 1.1010 0.00000
128 1.1283 0.00000
129 1.1551 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 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 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 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.242 -3.067 0.101 0.203 -0.039 0.015 0.032 -0.006
-3.067 1.326 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -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 4932.34051 4300.84270 5625.45967 685.21222 -461.92189 1302.49212
Hartree 6892.78135 6436.45007 7886.28293 586.22058 -390.86821 1252.44923
E(xc) -724.04808 -724.43752 -724.22352 0.27115 -0.30248 -0.00133
Local -13815.42293-12726.53479-15480.51953 -1264.21645 831.21079 -2557.01872
n-local -65.27011 -62.70882 -64.50663 -0.38462 -0.17949 -1.82125
augment 10.89952 10.17881 10.07198 -0.34006 1.44462 -0.02480
Kinetic 2747.42217 2743.03475 2724.49683 -6.10390 20.99918 4.88094
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5348374 -10.4120639 -10.1755077 0.6589316 0.3825108 0.9561885
in kB -1.5193692 -1.8535525 -1.8114409 0.1173028 0.0680945 0.1702204
external PRESSURE = -1.7281209 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+03 -.310E+02 -.107E+03 -.997E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 -.262E-04 -.705E-05 0.299E-04
0.600E+02 0.183E+03 0.281E+02 -.596E+02 -.180E+03 -.278E+02 -.316E+00 -.305E+01 -.264E+00 0.245E-05 -.469E-04 -.963E-05
0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.247E+02 -.165E+01 -.258E+01 -.250E+00 -.369E-05 0.219E-04 0.161E-04
-.135E+03 -.325E+02 -.105E+03 0.132E+03 0.327E+02 0.102E+03 0.275E+01 -.181E+00 0.256E+01 -.764E-05 -.222E-04 -.943E-05
0.585E+02 -.696E+02 -.104E+03 -.556E+02 0.691E+02 0.103E+03 -.298E+01 0.508E+00 0.113E+01 -.138E-04 -.482E-05 -.164E-04
0.511E+02 -.153E+03 -.631E+02 -.489E+02 0.151E+03 0.619E+02 -.221E+01 0.165E+01 0.124E+01 0.112E-04 -.969E-04 0.511E-04
0.869E+02 0.549E+02 -.110E+01 -.891E+02 -.568E+02 -.501E+00 0.216E+01 0.180E+01 0.159E+01 -.775E-05 -.958E-05 -.152E-05
0.119E+03 0.233E+02 -.215E+02 -.119E+03 -.261E+02 0.231E+02 0.157E+00 0.285E+01 -.165E+01 -.968E-05 -.162E-04 0.324E-04
-.171E+02 -.160E+03 0.264E+02 0.187E+02 0.162E+03 -.277E+02 -.160E+01 -.243E+01 0.125E+01 0.442E-04 0.976E-04 -.337E-04
-.388E+02 0.100E+03 0.780E+02 0.402E+02 -.101E+03 -.790E+02 -.141E+01 0.554E+00 0.102E+01 0.149E-03 0.917E-04 -.180E-04
0.220E+02 0.164E+03 -.786E+02 -.222E+02 -.166E+03 0.799E+02 0.249E+00 0.210E+01 -.137E+01 0.680E-04 -.103E-03 -.749E-04
-.459E+02 -.525E+02 -.447E+02 0.442E+02 0.555E+02 0.458E+02 0.183E+01 -.293E+01 -.105E+01 0.285E-04 -.504E-04 0.786E-05
-.441E+02 -.912E+02 -.556E+02 0.421E+02 0.908E+02 0.583E+02 0.199E+01 0.401E+00 -.265E+01 0.898E-05 -.635E-04 0.226E-04
-.215E+03 0.103E+03 0.509E+02 0.217E+03 -.106E+03 -.524E+02 -.196E+01 0.228E+01 0.145E+01 -.757E-05 -.103E-04 0.342E-04
0.485E+02 0.105E+03 0.904E+02 -.503E+02 -.106E+03 -.920E+02 0.179E+01 0.446E+00 0.163E+01 -.460E-04 0.144E-03 0.110E-03
0.687E+02 0.115E+03 -.104E+03 -.700E+02 -.115E+03 0.106E+03 0.142E+01 0.165E+00 -.189E+01 0.864E-04 0.194E-04 -.613E-04
-.815E+02 -.648E+02 0.262E+03 0.117E+03 0.621E+02 -.273E+03 -.360E+02 0.274E+01 0.104E+02 0.973E-05 -.267E-04 -.174E-06
0.819E+02 -.560E+02 -.103E+03 -.888E+02 0.532E+02 0.121E+03 0.685E+01 0.284E+01 -.176E+02 -.130E-04 0.162E-04 -.421E-04
0.678E+02 -.112E+03 0.243E+03 -.340E+02 0.103E+03 -.241E+03 -.338E+02 0.861E+01 -.174E+01 0.584E-05 -.825E-04 0.287E-04
0.237E+03 -.228E+03 -.519E+02 -.221E+03 0.261E+03 0.434E+02 -.159E+02 -.331E+02 0.856E+01 0.159E-04 -.657E-04 0.832E-04
-.417E+02 0.176E+02 0.298E+03 0.261E+02 -.462E+02 -.316E+03 0.155E+02 0.287E+02 0.185E+02 0.414E-04 -.168E-04 -.279E-04
-.217E+03 0.471E+02 -.832E+02 0.223E+03 -.457E+02 0.979E+02 -.512E+01 -.146E+01 -.147E+02 0.288E-04 -.472E-04 0.327E-05
-.898E+02 -.122E+03 0.252E+03 0.792E+02 0.889E+02 -.258E+03 0.106E+02 0.328E+02 0.559E+01 0.139E-04 -.134E-03 -.309E-04
-.313E+03 -.173E+03 -.278E+02 0.339E+03 0.160E+03 0.452E+01 -.263E+02 0.139E+02 0.233E+02 -.296E-04 -.180E-03 -.287E-04
0.423E+01 0.516E+02 -.891E+01 -.454E+01 -.531E+02 0.966E+01 0.230E+00 0.144E+01 -.744E+00 0.124E-03 0.569E-04 -.548E-04
0.102E+03 0.417E+02 -.205E+03 -.101E+03 -.569E+02 0.208E+03 -.107E+01 0.153E+02 -.320E+01 0.395E-05 0.958E-04 0.184E-06
0.336E+02 -.123E+03 0.807E+02 -.485E+02 0.123E+03 -.866E+02 0.148E+02 -.808E+00 0.577E+01 -.410E-04 0.821E-04 -.677E-04
-.480E+02 0.134E+03 0.281E+00 0.469E+02 -.134E+03 0.133E+00 0.105E+01 0.721E+00 -.435E+00 0.329E-04 0.401E-04 0.607E-04
-.736E+02 0.811E+02 -.213E+03 0.604E+02 -.864E+02 0.219E+03 0.132E+02 0.529E+01 -.565E+01 0.428E-04 0.112E-04 -.521E-04
-.760E+02 0.186E+03 0.102E+03 0.621E+02 -.187E+03 -.108E+03 0.139E+02 0.130E+01 0.604E+01 0.180E-04 0.129E-03 0.946E-04
0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.109E-04 0.377E-05 0.970E-05
0.978E+01 -.738E+02 -.428E+02 -.865E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.788E-05 -.435E-05 0.101E-04
0.460E+02 -.464E+02 0.776E+02 -.521E+02 0.498E+02 -.815E+02 0.614E+01 -.336E+01 0.394E+01 0.145E-05 -.562E-05 -.322E-05
0.272E+02 0.633E+02 -.495E+02 -.279E+02 -.656E+02 0.543E+02 0.718E+00 0.230E+01 -.482E+01 0.340E-05 -.131E-04 0.471E-06
-.355E+02 0.601E+02 0.340E+02 0.401E+02 -.620E+02 -.360E+02 -.465E+01 0.190E+01 0.197E+01 0.722E-05 -.170E-04 -.715E-06
0.500E+02 0.583E+02 0.412E+02 -.538E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.220E-05 -.100E-04 -.319E-05
0.723E+02 0.143E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.568E-05 0.382E-05 -.473E-05
0.571E+02 0.405E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.451E+01 -.496E-05 0.552E-05 0.156E-04
0.344E+01 0.677E+02 0.277E+02 -.183E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.592E-05 -.213E-05 -.241E-05
0.648E+02 -.601E+02 0.934E+02 -.694E+02 0.641E+02 -.990E+02 0.458E+01 -.400E+01 0.566E+01 -.376E-05 -.774E-05 -.797E-05
0.114E+03 0.164E+00 -.450E+02 -.121E+03 -.203E+01 0.484E+02 0.737E+01 0.185E+01 -.337E+01 -.653E-05 -.100E-04 0.206E-04
-.105E+02 -.345E+02 0.493E+02 0.115E+02 0.354E+02 -.522E+02 -.103E+01 -.872E+00 0.287E+01 0.228E-04 0.146E-04 0.207E-06
0.977E+01 -.630E+02 -.274E+02 -.983E+01 0.655E+02 0.294E+02 0.630E-01 -.245E+01 -.190E+01 0.154E-04 0.159E-04 -.492E-06
-.931E+01 0.409E+02 -.897E+01 0.108E+02 -.429E+02 0.105E+02 -.150E+01 0.208E+01 -.161E+01 0.127E-04 0.639E-05 -.911E-05
-.465E+01 0.233E+02 0.582E+02 0.479E+01 -.242E+02 -.614E+02 -.182E+00 0.710E+00 0.304E+01 0.170E-04 0.118E-04 0.530E-05
0.273E+02 0.603E+02 -.183E+01 -.293E+02 -.623E+02 0.579E+00 0.194E+01 0.205E+01 0.126E+01 0.301E-05 -.276E-04 -.165E-04
-.149E+02 0.444E+02 -.327E+02 0.173E+02 -.459E+02 0.340E+02 -.247E+01 0.146E+01 -.123E+01 0.195E-04 -.133E-04 -.150E-04
0.871E+02 -.192E+02 -.265E+02 -.938E+02 0.214E+02 0.253E+02 0.675E+01 -.225E+01 0.113E+01 -.798E-04 0.387E-04 -.896E-05
-.177E+02 -.433E+02 -.793E+02 0.211E+02 0.475E+02 0.841E+02 -.339E+01 -.422E+01 -.473E+01 0.402E-04 0.661E-04 0.530E-04
-.390E+02 -.375E+02 0.693E+02 0.440E+02 0.395E+02 -.739E+02 -.514E+01 -.208E+01 0.452E+01 -.424E-04 -.898E-05 0.264E-04
0.696E+01 -.549E+02 -.593E+02 -.604E+01 0.582E+02 0.657E+02 -.118E+01 -.321E+01 -.638E+01 -.830E-05 -.181E-04 -.543E-04
-.218E+02 -.110E+02 -.862E+02 0.212E+02 0.111E+02 0.914E+02 0.579E+00 -.943E-01 -.523E+01 -.583E-05 0.844E-07 0.604E-05
-.952E+02 0.158E+02 -.779E+01 0.100E+03 -.176E+02 0.694E+01 -.491E+01 0.184E+01 0.848E+00 -.706E-05 -.631E-05 -.621E-05
-.381E+02 -.631E+02 0.755E+02 0.410E+02 0.699E+02 -.784E+02 -.301E+01 -.682E+01 0.290E+01 0.758E-05 0.396E-05 -.135E-04
0.124E+02 -.533E+01 -.840E+02 -.125E+02 0.434E+01 0.895E+02 0.188E+00 0.107E+01 -.534E+01 0.279E-06 0.164E-05 0.115E-04
0.326E+02 0.254E+02 0.890E+00 -.357E+02 -.295E+02 -.325E+01 0.311E+01 0.390E+01 0.239E+01 -.133E-04 -.399E-05 -.149E-04
0.382E+02 -.687E+02 -.110E+02 -.404E+02 0.734E+02 0.101E+02 0.224E+01 -.473E+01 0.902E+00 -.621E-05 0.732E-07 -.135E-05
0.106E+02 -.825E+02 0.140E+02 -.107E+02 0.874E+02 -.162E+02 0.171E+00 -.493E+01 0.213E+01 0.831E-06 -.279E-04 0.122E-04
0.355E+01 -.361E+02 -.736E+02 -.332E+01 0.367E+02 0.790E+02 -.228E+00 -.558E+00 -.532E+01 0.399E-08 -.186E-04 0.225E-04
0.614E+02 -.161E+02 -.353E+00 -.661E+02 0.138E+02 -.749E+00 0.474E+01 0.232E+01 0.110E+01 -.368E-06 -.231E-04 0.855E-05
-.361E+02 -.894E+02 0.870E+02 0.381E+02 0.957E+02 -.920E+02 -.203E+01 -.628E+01 0.504E+01 0.571E-05 -.908E-05 -.258E-04
-.381E+02 -.906E+02 -.711E+02 0.384E+02 0.966E+02 0.768E+02 -.351E+00 -.606E+01 -.569E+01 -.722E-05 -.327E-04 0.315E-05
-.481E+02 0.153E+02 0.517E+02 0.488E+02 -.155E+02 -.547E+02 -.725E+00 0.155E+00 0.298E+01 0.102E-04 0.267E-05 0.724E-05
-.727E+02 0.258E+02 -.192E+02 0.752E+02 -.267E+02 0.209E+02 -.244E+01 0.838E+00 -.171E+01 -.429E-05 -.634E-05 -.232E-05
0.361E+02 0.459E+02 0.607E+00 -.388E+02 -.472E+02 0.379E+00 0.263E+01 0.133E+01 -.984E+00 -.679E-05 0.131E-04 0.871E-05
0.552E+01 0.259E+01 0.537E+02 -.606E+01 -.806E+00 -.562E+02 0.544E+00 -.179E+01 0.248E+01 -.209E-05 0.153E-04 0.140E-04
0.338E+02 -.128E+01 -.302E+02 -.361E+02 0.329E+01 0.304E+02 0.232E+01 -.202E+01 -.211E+00 0.217E-04 -.247E-05 -.729E-05
0.170E+02 0.586E+02 -.257E+02 -.181E+02 -.614E+02 0.261E+02 0.109E+01 0.286E+01 -.403E+00 0.174E-04 0.149E-04 -.160E-04
-.297E+02 -.575E+02 -.562E+02 0.310E+02 0.643E+02 0.579E+02 -.131E+01 -.685E+01 -.170E+01 0.419E-05 0.429E-06 -.162E-04
-.768E+02 0.576E+02 -.455E+02 0.825E+02 -.617E+02 0.470E+02 -.565E+01 0.413E+01 -.151E+01 0.358E-05 0.770E-05 -.255E-04
-.712E+02 0.120E+02 0.651E+02 0.763E+02 -.105E+02 -.699E+02 -.516E+01 -.155E+01 0.478E+01 0.564E-04 0.404E-04 -.268E-04
-.359E+02 0.838E+02 -.329E+02 0.378E+02 -.892E+02 0.373E+02 -.195E+01 0.539E+01 -.433E+01 0.203E-04 -.228E-04 0.568E-04
-----------------------------------------------------------------------------------------------
0.379E+02 -.579E+02 -.318E+02 -.313E-12 0.142E-13 -.115E-11 -.379E+02 0.579E+02 0.318E+02 0.605E-03 -.203E-03 0.557E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46639 10.53599 4.90115 0.007147 -0.003826 -0.002226
8.02596 7.93276 4.16942 -0.000081 -0.007730 0.004977
4.11897 9.11096 3.42031 0.002653 -0.001042 -0.003286
19.34504 12.78241 7.28755 0.102962 0.044899 0.008849
16.48622 11.63938 7.34177 -0.013269 0.001522 0.048484
17.84129 15.52283 7.28620 -0.003171 -0.005824 -0.003616
8.08460 9.79644 4.27500 0.001228 -0.003261 -0.008329
5.06567 10.70474 3.68622 0.004423 0.001762 0.007649
10.82887 10.78092 5.41534 -0.029079 0.017086 -0.015881
13.48157 9.47955 5.41081 0.054198 0.022309 -0.018396
11.25734 8.43854 7.28531 -0.005618 -0.044458 -0.014464
18.17128 11.50770 6.57655 0.099752 0.036358 0.008981
19.26909 14.51327 6.61507 -0.002353 0.021667 -0.011174
19.06380 8.45038 6.51589 0.022336 -0.007046 -0.003127
17.11992 6.42089 5.46010 -0.040384 0.048314 -0.008101
16.96015 7.34172 8.38175 0.066564 -0.010474 0.089708
8.46175 10.45675 2.80703 0.000812 -0.011223 -0.011658
9.28447 10.20344 5.33784 -0.033472 0.002498 -0.002439
5.80123 11.22393 2.27335 -0.001310 0.004809 0.001309
4.00527 11.92604 4.09134 -0.005225 0.004249 0.003926
18.07816 11.67102 4.92915 -0.026474 0.024336 0.072951
18.74799 10.00890 6.93350 0.041781 -0.024644 -0.005563
19.14213 14.29700 4.95756 0.013757 -0.002166 0.001397
20.69545 15.34129 6.85101 0.018653 0.016972 -0.003927
11.86497 9.52039 6.04221 -0.074130 -0.033407 0.000875
10.38438 9.19371 8.56391 -0.012963 0.003779 0.019842
14.09507 11.09220 5.46883 -0.033908 0.130971 -0.114413
17.70483 7.40750 6.78814 -0.017275 -0.009485 -0.021280
18.02134 7.71651 9.68478 0.015329 0.005906 0.008551
18.16741 5.16805 4.89839 -0.003782 -0.003741 -0.005684
6.11835 9.96368 5.77831 -0.002457 0.001322 0.000729
6.70215 11.55249 5.26382 -0.001890 0.001598 -0.005179
7.69669 10.86040 2.34585 -0.000844 -0.000806 -0.001694
7.87103 7.47254 5.15661 -0.002236 -0.005260 0.008551
8.97726 7.55148 3.76812 0.001390 -0.000491 0.000192
7.22249 7.59067 3.49924 -0.000644 0.003907 -0.000335
3.32359 9.23547 2.66955 -0.001891 -0.000299 -0.000943
3.65320 8.75660 4.35351 -0.001324 0.003422 -0.003406
4.79154 8.31511 3.06632 -0.005653 -0.006459 -0.002045
5.24562 11.68425 1.62474 -0.004110 0.003483 -0.002098
3.15346 11.68053 4.48230 -0.005269 -0.011250 0.005371
11.31937 11.17985 4.06828 -0.000310 0.000946 -0.015486
10.79474 11.95654 6.33106 0.004031 0.014477 0.016596
14.22421 8.45167 6.21210 -0.008914 0.041155 -0.033929
13.56717 9.13657 3.96821 -0.049814 -0.129093 -0.130358
10.31553 7.45536 6.67793 -0.008054 -0.009761 0.007524
12.44341 7.75322 7.87002 0.004002 0.001405 0.004200
9.43672 9.52383 8.39841 -0.018242 0.003510 -0.002296
10.86477 9.80201 9.22249 0.002554 0.014945 0.017906
14.83751 11.37897 4.83042 -0.077748 -0.089527 -0.117247
14.26838 11.53236 6.36888 -0.258601 0.029778 -0.006852
19.21536 12.81099 8.38314 0.010217 -0.002862 -0.006886
20.36495 12.40712 7.10173 0.094892 0.028433 0.006029
18.45433 12.51539 4.59857 -0.026623 -0.025284 0.011166
16.46243 11.43456 8.41751 0.144309 0.082718 0.169470
15.86559 10.87378 6.86645 0.037555 -0.119326 0.033190
16.02193 12.62020 7.15069 0.046501 -0.006906 0.056602
17.81811 16.53145 6.84529 0.003293 -0.002635 0.000079
17.90266 15.63321 8.38058 0.003222 0.001159 -0.007070
16.87882 15.04020 7.05879 -0.001826 0.002490 0.001237
19.38050 15.04622 4.38878 0.000520 -0.004594 -0.001226
20.70737 16.04206 7.52002 -0.002769 0.008256 0.004841
19.40996 8.35109 5.06408 -0.003296 0.000376 0.008378
20.23973 8.04547 7.33791 0.008987 -0.003814 0.002934
15.86536 5.78464 5.95324 0.001388 -0.007083 0.002548
16.87256 7.28075 4.26782 0.004816 -0.006487 0.004450
15.84737 8.33053 8.48314 -0.005706 -0.001065 -0.000040
16.44769 5.95183 8.56226 -0.002495 0.009272 -0.012866
18.21682 8.68805 9.91453 -0.014318 -0.022317 -0.011149
18.83152 7.13456 9.88715 -0.032455 0.012845 -0.014877
18.90604 5.39135 4.23603 0.011182 -0.003561 -0.013118
18.45348 4.41381 5.51779 0.009527 -0.025726 0.003172
-----------------------------------------------------------------------------------
total drift: 0.004860 -0.039416 -0.017143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3218261054 eV
energy without entropy= -383.3720357654 energy(sigma->0) = -383.33856266
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.498 0.013 2.183
5 0.675 1.517 0.017 2.210
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.906
10 0.680 0.990 0.241 1.911
11 0.679 0.983 0.236 1.899
12 0.667 0.967 0.340 1.973
13 0.672 0.960 0.318 1.950
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.897
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 2.979 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 0.969 2.232 0.014 3.216
28 0.975 2.196 0.006 3.176
29 0.961 2.240 0.014 3.215
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 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
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 33.12 55.81 3.04 91.97
total amount of memory used by VASP MPI-rank0 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 740.756
User time (sec): 667.748
System time (sec): 73.008
Elapsed time (sec): 742.894
Maximum memory used (kb): 1305328.
Average memory used (kb): N/A
Minor page faults: 392678
Major page faults: 0
Voluntary context switches: 12973