./iterations/neb0_image06_iter11_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:32:36
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.549 0.582 0.489- 56 1.09 55 1.10 57 1.10 12 1.86
6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.361- 45 1.48 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.606 0.575 0.438- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.75
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 0.133 0.596 0.273- 41 0.97 8 1.67
21 0.603 0.584 0.329- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.331- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.396 0.476 0.403- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72
27 0.470 0.555 0.365- 51 1.01 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 0.422 0.414- 10 1.50
45 0.452 0.457 0.265- 10 1.48
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.495 0.569 0.322- 27 1.02
51 0.476 0.577 0.425- 27 1.01
52 0.641 0.641 0.559- 4 1.10
53 0.679 0.620 0.473- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.549 0.572 0.561- 5 1.10
56 0.528 0.544 0.457- 5 1.09
57 0.534 0.631 0.477- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.50
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.285- 15 1.49
67 0.528 0.417 0.566- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.368- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.215514770 0.526802180 0.326702770
0.267500600 0.396642490 0.277902700
0.137273940 0.455557010 0.227978030
0.644786220 0.639077440 0.485902720
0.549277350 0.581938460 0.488909710
0.594738230 0.776131100 0.485804840
0.269454240 0.489826330 0.284942060
0.168820770 0.535253670 0.245704300
0.360939980 0.539025040 0.360982290
0.449463810 0.474007390 0.360874890
0.375234730 0.421951170 0.485592790
0.605600020 0.575324500 0.438380790
0.642325680 0.725639920 0.441067400
0.635482690 0.422556180 0.434462760
0.570691620 0.321051100 0.364080790
0.565386200 0.367107040 0.558865720
0.282041520 0.522880460 0.187112550
0.309461490 0.510161180 0.355833020
0.193341980 0.561177150 0.151505840
0.133484700 0.596335740 0.272679770
0.602698000 0.583522000 0.328560830
0.624937030 0.500421590 0.462283600
0.638075710 0.714864880 0.330568070
0.689888210 0.767050230 0.456790050
0.395523480 0.476057280 0.402736280
0.346118780 0.459706460 0.570857100
0.470319370 0.554602090 0.365218050
0.590187930 0.370359080 0.452556850
0.600669870 0.385790060 0.645666450
0.605640950 0.258394490 0.326629270
0.203913690 0.498187800 0.385186240
0.223368490 0.577627320 0.350889720
0.256519610 0.543025910 0.156351340
0.262337290 0.373644900 0.343725890
0.299210790 0.377591820 0.251145880
0.240717940 0.379532900 0.233221350
0.110758210 0.461771830 0.177924100
0.121746210 0.437828920 0.290183310
0.159690960 0.415769160 0.204372880
0.174826890 0.584216800 0.108256560
0.105084630 0.584047730 0.298759310
0.377285600 0.558994400 0.271155320
0.359789020 0.597832430 0.422013430
0.474110770 0.422489030 0.414161820
0.452225790 0.456984700 0.264692950
0.343815380 0.372769430 0.445137500
0.414743820 0.387665880 0.524631400
0.314541930 0.476190010 0.559852930
0.362135910 0.490092450 0.614774080
0.494593640 0.569014560 0.322155950
0.476096220 0.576541680 0.425098900
0.640538620 0.640550140 0.558945510
0.678805340 0.620305760 0.473494060
0.615190030 0.625784030 0.306608780
0.548626860 0.571592810 0.560791970
0.528338740 0.543876210 0.457328640
0.534018130 0.630992200 0.476641590
0.593969040 0.826569580 0.456406430
0.596786460 0.781651150 0.558756160
0.562661640 0.751992880 0.470629880
0.646044520 0.752305660 0.292647780
0.690278210 0.802084400 0.501376360
0.647032300 0.417538100 0.337643120
0.674680010 0.402254360 0.489227860
0.528866710 0.289215070 0.396925940
0.562446390 0.364036020 0.284541770
0.528284110 0.416512270 0.565522410
0.548285090 0.297591440 0.570853780
0.607276970 0.434456250 0.661029420
0.627783340 0.356689590 0.659198510
0.630223660 0.269554830 0.282489580
0.615149030 0.220716810 0.367905460
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)
0.21551477 0.52680218 0.32670277
0.26750060 0.39664249 0.27790270
0.13727394 0.45555701 0.22797803
0.64478622 0.63907744 0.48590272
0.54927735 0.58193846 0.48890971
0.59473823 0.77613110 0.48580484
0.26945424 0.48982633 0.28494206
0.16882077 0.53525367 0.24570430
0.36093998 0.53902504 0.36098229
0.44946381 0.47400739 0.36087489
0.37523473 0.42195117 0.48559279
0.60560002 0.57532450 0.43838079
0.64232568 0.72563992 0.44106740
0.63548269 0.42255618 0.43446276
0.57069162 0.32105110 0.36408079
0.56538620 0.36710704 0.55886572
0.28204152 0.52288046 0.18711255
0.30946149 0.51016118 0.35583302
0.19334198 0.56117715 0.15150584
0.13348470 0.59633574 0.27267977
0.60269800 0.58352200 0.32856083
0.62493703 0.50042159 0.46228360
0.63807571 0.71486488 0.33056807
0.68988821 0.76705023 0.45679005
0.39552348 0.47605728 0.40273628
0.34611878 0.45970646 0.57085710
0.47031937 0.55460209 0.36521805
0.59018793 0.37035908 0.45255685
0.60066987 0.38579006 0.64566645
0.60564095 0.25839449 0.32662927
0.20391369 0.49818780 0.38518624
0.22336849 0.57762732 0.35088972
0.25651961 0.54302591 0.15635134
0.26233729 0.37364490 0.34372589
0.29921079 0.37759182 0.25114588
0.24071794 0.37953290 0.23322135
0.11075821 0.46177183 0.17792410
0.12174621 0.43782892 0.29018331
0.15969096 0.41576916 0.20437288
0.17482689 0.58421680 0.10825656
0.10508463 0.58404773 0.29875931
0.37728560 0.55899440 0.27115532
0.35978902 0.59783243 0.42201343
0.47411077 0.42248903 0.41416182
0.45222579 0.45698470 0.26469295
0.34381538 0.37276943 0.44513750
0.41474382 0.38766588 0.52463140
0.31454193 0.47619001 0.55985293
0.36213591 0.49009245 0.61477408
0.49459364 0.56901456 0.32215595
0.47609622 0.57654168 0.42509890
0.64053862 0.64055014 0.55894551
0.67880534 0.62030576 0.47349406
0.61519003 0.62578403 0.30660878
0.54862686 0.57159281 0.56079197
0.52833874 0.54387621 0.45732864
0.53401813 0.63099220 0.47664159
0.59396904 0.82656958 0.45640643
0.59678646 0.78165115 0.55875616
0.56266164 0.75199288 0.47062988
0.64604452 0.75230566 0.29264778
0.69027821 0.80208440 0.50137636
0.64703230 0.41753810 0.33764312
0.67468001 0.40225436 0.48922786
0.52886671 0.28921507 0.39692594
0.56244639 0.36403602 0.28454177
0.52828411 0.41651227 0.56552241
0.54828509 0.29759144 0.57085378
0.60727697 0.43445625 0.66102942
0.62778334 0.35668959 0.65919851
0.63022366 0.26955483 0.28248958
0.61514903 0.22071681 0.36790546
position of ions in cartesian coordinates (Angst):
6.46544310 10.53604360 4.90054155
8.02501800 7.93284980 4.16854050
4.11821820 9.11114020 3.41967045
19.34358660 12.78154880 7.28854080
16.47832050 11.63876920 7.33364565
17.84214690 15.52262200 7.28707260
8.08362720 9.79652660 4.27413090
5.06462310 10.70507340 3.68556450
10.82819940 10.78050080 5.41473435
13.48391430 9.48014780 5.41312335
11.25704190 8.43902340 7.28389185
18.16800060 11.50649000 6.57571185
19.26977040 14.51279840 6.61601100
19.06448070 8.45112360 6.51694140
17.12074860 6.42102200 5.46121185
16.96158600 7.34214080 8.38298580
8.46124560 10.45760920 2.80668825
9.28384470 10.20322360 5.33749530
5.80025940 11.22354300 2.27258760
4.00454100 11.92671480 4.09019655
18.08094000 11.67044000 4.92841245
18.74811090 10.00843180 6.93425400
19.14227130 14.29729760 4.95852105
20.69664630 15.34100460 6.85185075
11.86570440 9.52114560 6.04104420
10.38356340 9.19412920 8.56285650
14.10958110 11.09204180 5.47827075
17.70563790 7.40718160 6.78835275
18.02009610 7.71580120 9.68499675
18.16922850 5.16788980 4.89943905
6.11741070 9.96375600 5.77779360
6.70105470 11.55254640 5.26334580
7.69558830 10.86051820 2.34527010
7.87011870 7.47289800 5.15588835
8.97632370 7.55183640 3.76718820
7.22153820 7.59065800 3.49832025
3.32274630 9.23543660 2.66886150
3.65238630 8.75657840 4.35274965
4.79072880 8.31538320 3.06559320
5.24480670 11.68433600 1.62384840
3.15253890 11.68095460 4.48138965
11.31856800 11.17988800 4.06732980
10.79367060 11.95664860 6.33020145
14.22332310 8.44978060 6.21242730
13.56677370 9.13969400 3.97039425
10.31446140 7.45538860 6.67706250
12.44231460 7.75331760 7.86947100
9.43625790 9.52380020 8.39779395
10.86407730 9.80184900 9.22161120
14.83780920 11.38029120 4.83233925
14.28288660 11.53083360 6.37648350
19.21615860 12.81100280 8.38418265
20.36416020 12.40611520 7.10241090
18.45570090 12.51568060 4.59913170
16.45880580 11.43185620 8.41187955
15.85016220 10.87752420 6.85992960
16.02054390 12.61984400 7.14962385
17.81907120 16.53139160 6.84609645
17.90359380 15.63302300 8.38134240
16.87984920 15.03985760 7.05944820
19.38133560 15.04611320 4.38971670
20.70834630 16.04168800 7.52064540
19.41096900 8.35076200 5.06464680
20.24040030 8.04508720 7.33841790
15.86600130 5.78430140 5.95388910
16.87339170 7.28072040 4.26812655
15.84852330 8.33024540 8.48283615
16.44855270 5.95182880 8.56280670
18.21830910 8.68912500 9.91544130
18.83350020 7.13379180 9.88797765
18.90670980 5.39109660 4.23734370
18.45447090 4.41433620 5.51858190
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2393
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1451513E+04 (-0.4422752E+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 = 14859.10817204
-Hartree energ DENC = -20374.49387200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28955298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00487426
eigenvalues EBANDS = -1103.23560645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.51332449 eV
energy without entropy = 1451.51819875 energy(sigma->0) = 1451.51494924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223677E+04 (-0.1147615E+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 = 14859.10817204
-Hartree energ DENC = -20374.49387200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28955298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05451289
eigenvalues EBANDS = -2326.97156390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.83675419 eV
energy without entropy = 227.78224131 energy(sigma->0) = 227.81858323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5932211E+03 (-0.5899096E+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 = 14859.10817204
-Hartree energ DENC = -20374.49387200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28955298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03197726
eigenvalues EBANDS = -2920.17011331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.38433085 eV
energy without entropy = -365.41630811 energy(sigma->0) = -365.39498994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6783340E+02 (-0.6757977E+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 = 14859.10817204
-Hartree energ DENC = -20374.49387200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28955298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03906954
eigenvalues EBANDS = -2988.01060107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21772633 eV
energy without entropy = -433.25679587 energy(sigma->0) = -433.23074951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1482849E+01 (-0.1480432E+01)
number of electron 184.0000045 magnetization
augmentation part 8.2894128 magnetization
Broyden mixing:
rms(total) = 0.42670E+01 rms(broyden)= 0.42646E+01
rms(prec ) = 0.44268E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -20374.49387200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28955298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03948253
eigenvalues EBANDS = -2989.49386276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.70057502 eV
energy without entropy = -434.74005755 energy(sigma->0) = -434.71373586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586212E+02 (-0.1484814E+02)
number of electron 184.0000029 magnetization
augmentation part 6.3922841 magnetization
Broyden mixing:
rms(total) = 0.20831E+01 rms(broyden)= 0.20823E+01
rms(prec ) = 0.21214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -20802.97609702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.54648787
PAW double counting = 10135.39540697 -9989.91202417
entropy T*S EENTRO = 0.05022796
eigenvalues EBANDS = -2535.29233587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.83845664 eV
energy without entropy = -388.88868460 energy(sigma->0) = -388.85519930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3441567E+01 (-0.1334172E+01)
number of electron 184.0000029 magnetization
augmentation part 6.1019274 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.2870 1.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -20945.93363577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.71239185
PAW double counting = 15046.99578763 -14902.23589306
entropy T*S EENTRO = 0.03426895
eigenvalues EBANDS = -2396.31968730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.39689007 eV
energy without entropy = -385.43115902 energy(sigma->0) = -385.40831305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1447524E+01 (-0.2406905E+00)
number of electron 184.0000030 magnetization
augmentation part 6.1978210 magnetization
Broyden mixing:
rms(total) = 0.43525E+00 rms(broyden)= 0.43517E+00
rms(prec ) = 0.45450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.2548 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21019.87169110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.68750621
PAW double counting = 17281.19067031 -17136.64569579
entropy T*S EENTRO = 0.03890469
eigenvalues EBANDS = -2324.69893840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.94936645 eV
energy without entropy = -383.98827114 energy(sigma->0) = -383.96233468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5326155E+00 (-0.1628700E+00)
number of electron 184.0000030 magnetization
augmentation part 6.1702198 magnetization
Broyden mixing:
rms(total) = 0.13020E+00 rms(broyden)= 0.13006E+00
rms(prec ) = 0.14859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
2.2894 1.1116 0.9362 0.9362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21101.78972119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.80773133
PAW double counting = 18953.89175424 -18809.65421668
entropy T*S EENTRO = 0.01715707
eigenvalues EBANDS = -2246.03933331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41675091 eV
energy without entropy = -383.43390798 energy(sigma->0) = -383.42246994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8647721E-01 (-0.1588262E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1609661 magnetization
Broyden mixing:
rms(total) = 0.11393E+00 rms(broyden)= 0.11385E+00
rms(prec ) = 0.13214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
2.2609 1.1934 0.9114 0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21120.07561595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29610027
PAW double counting = 19037.18866809 -18892.92463704
entropy T*S EENTRO = 0.04824871
eigenvalues EBANDS = -2228.21291543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33027371 eV
energy without entropy = -383.37852242 energy(sigma->0) = -383.34635661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1488801E-01 (-0.5135855E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1617776 magnetization
Broyden mixing:
rms(total) = 0.80280E-01 rms(broyden)= 0.80063E-01
rms(prec ) = 0.95294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
2.2849 1.3060 0.9274 0.9274 0.7345 0.7345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21130.66596783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45524727
PAW double counting = 19033.77811553 -18889.47347107
entropy T*S EENTRO = 0.04168372
eigenvalues EBANDS = -2217.80087094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31538570 eV
energy without entropy = -383.35706942 energy(sigma->0) = -383.32928027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2941837E-01 (-0.2891783E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1588218 magnetization
Broyden mixing:
rms(total) = 0.76072E-01 rms(broyden)= 0.76025E-01
rms(prec ) = 0.90794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
2.2306 1.4238 1.0646 1.0646 0.8770 0.6616 0.6616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21142.02054494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70710078
PAW double counting = 19061.89496970 -18917.56716479
entropy T*S EENTRO = 0.05280782
eigenvalues EBANDS = -2206.70301354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28596733 eV
energy without entropy = -383.33877515 energy(sigma->0) = -383.30356994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1517855E-01 (-0.4694465E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1553560 magnetization
Broyden mixing:
rms(total) = 0.54909E-01 rms(broyden)= 0.54687E-01
rms(prec ) = 0.68168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
2.2704 2.2704 1.0842 1.0842 0.6453 0.6453 0.6913 0.6913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21151.44730854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85410543
PAW double counting = 19044.01599045 -18899.66237292
entropy T*S EENTRO = 0.05027883
eigenvalues EBANDS = -2197.43135966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27078878 eV
energy without entropy = -383.32106761 energy(sigma->0) = -383.28754839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1486238E-01 (-0.2208189E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1539381 magnetization
Broyden mixing:
rms(total) = 0.21274E-01 rms(broyden)= 0.21216E-01
rms(prec ) = 0.33620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
2.6559 2.6559 1.1085 1.1085 1.0151 0.6925 0.6925 0.6257 0.6257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21169.05877495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12395254
PAW double counting = 19020.92343032 -18876.52149526
entropy T*S EENTRO = 0.04958742
eigenvalues EBANDS = -2180.12250410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25592640 eV
energy without entropy = -383.30551382 energy(sigma->0) = -383.27245554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1104363E-02 (-0.1273156E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1520088 magnetization
Broyden mixing:
rms(total) = 0.20971E-01 rms(broyden)= 0.20958E-01
rms(prec ) = 0.28238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
3.1129 2.5488 1.1208 1.1208 1.0099 1.0099 0.6519 0.6519 0.6427 0.6427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21185.53149840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36906759
PAW double counting = 19010.22638252 -18865.79902074
entropy T*S EENTRO = 0.04996380
eigenvalues EBANDS = -2163.91959443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25482203 eV
energy without entropy = -383.30478583 energy(sigma->0) = -383.27147663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6951141E-02 (-0.6692236E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1499596 magnetization
Broyden mixing:
rms(total) = 0.24537E-01 rms(broyden)= 0.24490E-01
rms(prec ) = 0.29555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
3.4038 2.4947 1.2062 1.2062 1.0755 0.7978 0.7529 0.7529 0.6527 0.6527
0.5132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21194.20113460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45447581
PAW double counting = 18992.87205733 -18848.43784966
entropy T*S EENTRO = 0.04982789
eigenvalues EBANDS = -2155.34902756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26177318 eV
energy without entropy = -383.31160107 energy(sigma->0) = -383.27838247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6634674E-02 (-0.1574053E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1506359 magnetization
Broyden mixing:
rms(total) = 0.13683E-01 rms(broyden)= 0.13595E-01
rms(prec ) = 0.17342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
3.9228 2.4888 1.4346 1.4346 1.0241 1.0241 0.8572 0.7559 0.7559 0.6344
0.6344 0.4124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21200.15057628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49553928
PAW double counting = 18984.51599783 -18840.07629489
entropy T*S EENTRO = 0.05042463
eigenvalues EBANDS = -2149.45337606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26840785 eV
energy without entropy = -383.31883248 energy(sigma->0) = -383.28521606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1034584E-01 (-0.2252168E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1508522 magnetization
Broyden mixing:
rms(total) = 0.66096E-02 rms(broyden)= 0.65963E-02
rms(prec ) = 0.90421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
5.0565 2.5695 2.3244 1.1492 1.1492 1.0060 1.0060 0.7307 0.7307 0.6404
0.6404 0.6984 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21207.56654822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53449301
PAW double counting = 18975.27409848 -18830.82926470
entropy T*S EENTRO = 0.05007438
eigenvalues EBANDS = -2142.09148428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27875369 eV
energy without entropy = -383.32882807 energy(sigma->0) = -383.29544515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7899081E-02 (-0.2125284E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1509432 magnetization
Broyden mixing:
rms(total) = 0.13149E-01 rms(broyden)= 0.13120E-01
rms(prec ) = 0.14961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
5.6095 2.5932 2.4277 1.2168 1.1051 1.1051 0.9437 0.9437 0.7970 0.7970
0.6318 0.6318 0.6623 0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21212.20943484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55676121
PAW double counting = 18972.98158272 -18828.53627730
entropy T*S EENTRO = 0.05087833
eigenvalues EBANDS = -2137.48004053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28665277 eV
energy without entropy = -383.33753110 energy(sigma->0) = -383.30361221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5867314E-02 (-0.1103532E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1504352 magnetization
Broyden mixing:
rms(total) = 0.64345E-02 rms(broyden)= 0.63838E-02
rms(prec ) = 0.72639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
5.6567 2.7315 2.4575 1.2818 1.2818 1.1795 1.0142 1.0142 0.7683 0.7683
0.6299 0.6299 0.6969 0.6969 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21213.58374796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55634077
PAW double counting = 18976.05116967 -18831.60677809
entropy T*S EENTRO = 0.05016383
eigenvalues EBANDS = -2136.10954593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29252008 eV
energy without entropy = -383.34268391 energy(sigma->0) = -383.30924136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5322022E-02 (-0.4920773E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1497391 magnetization
Broyden mixing:
rms(total) = 0.71958E-02 rms(broyden)= 0.71845E-02
rms(prec ) = 0.79842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4643
6.1662 3.0908 2.4879 1.5884 1.2728 1.2728 0.9515 0.9515 0.9427 0.9427
0.6347 0.6347 0.7377 0.7377 0.6178 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21214.36957246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55347173
PAW double counting = 18981.82821566 -18837.38524001
entropy T*S EENTRO = 0.05020871
eigenvalues EBANDS = -2135.32480336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29784211 eV
energy without entropy = -383.34805082 energy(sigma->0) = -383.31457835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4017375E-02 (-0.2961044E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1501113 magnetization
Broyden mixing:
rms(total) = 0.24969E-02 rms(broyden)= 0.24847E-02
rms(prec ) = 0.29370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
6.9359 3.4987 2.4065 2.1182 1.1749 1.1749 0.9878 0.9878 0.6347 0.6347
0.7571 0.7571 0.8556 0.8556 0.8419 0.6186 0.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21215.06168345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54590842
PAW double counting = 18985.67035188 -18841.22665546
entropy T*S EENTRO = 0.05018318
eigenvalues EBANDS = -2134.62984168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30185948 eV
energy without entropy = -383.35204266 energy(sigma->0) = -383.31858721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2249287E-02 (-0.1207647E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1502367 magnetization
Broyden mixing:
rms(total) = 0.19359E-02 rms(broyden)= 0.19228E-02
rms(prec ) = 0.22283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4943
7.2040 3.5058 2.3250 2.3250 1.1512 1.1512 0.9265 0.9265 1.0080 1.0080
0.9003 0.6355 0.6355 0.7396 0.7396 0.6587 0.6587 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21215.45054339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54106216
PAW double counting = 18986.75273475 -18842.30840711
entropy T*S EENTRO = 0.05026766
eigenvalues EBANDS = -2134.23910047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30410877 eV
energy without entropy = -383.35437643 energy(sigma->0) = -383.32086466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8322963E-03 (-0.2722338E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1501359 magnetization
Broyden mixing:
rms(total) = 0.92839E-03 rms(broyden)= 0.92713E-03
rms(prec ) = 0.12174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5482
7.6101 3.8152 2.4413 2.4413 1.4435 0.9662 0.9662 1.0092 1.0092 1.0764
1.0764 0.9896 0.6352 0.6352 0.7493 0.7493 0.7625 0.6420 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21215.55545271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54054464
PAW double counting = 18986.32796345 -18841.88334600
entropy T*S EENTRO = 0.05027163
eigenvalues EBANDS = -2134.13479971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30494107 eV
energy without entropy = -383.35521270 energy(sigma->0) = -383.32169828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1566401E-02 (-0.7736358E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1500377 magnetization
Broyden mixing:
rms(total) = 0.62719E-03 rms(broyden)= 0.62668E-03
rms(prec ) = 0.78505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5796
7.8797 4.3531 2.5467 2.5467 1.5836 1.2201 1.2201 0.9395 0.9395 1.0329
1.0329 0.6351 0.6351 0.8822 0.8822 0.7515 0.7515 0.7156 0.6464 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21215.67565528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53826762
PAW double counting = 18986.18779186 -18841.74318257
entropy T*S EENTRO = 0.05027902
eigenvalues EBANDS = -2134.01388575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30650747 eV
energy without entropy = -383.35678649 energy(sigma->0) = -383.32326714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5653475E-03 (-0.1949151E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1500067 magnetization
Broyden mixing:
rms(total) = 0.89824E-03 rms(broyden)= 0.89707E-03
rms(prec ) = 0.10306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6338
8.2147 4.9656 2.6594 2.6594 1.8512 1.3433 1.3433 1.0028 1.0028 1.0132
1.0132 0.9159 0.9159 0.6350 0.6350 0.7505 0.7505 0.7992 0.7992 0.6407
0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21215.72350336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53720190
PAW double counting = 18985.76484164 -18841.32025448
entropy T*S EENTRO = 0.05025564
eigenvalues EBANDS = -2133.96549178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30707281 eV
energy without entropy = -383.35732845 energy(sigma->0) = -383.32382469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3692939E-03 (-0.2365448E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1500842 magnetization
Broyden mixing:
rms(total) = 0.32895E-03 rms(broyden)= 0.32564E-03
rms(prec ) = 0.39406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6209
8.2884 5.2260 2.6449 2.6449 1.6759 1.4370 1.4370 0.9943 0.9943 1.1381
1.1381 0.6351 0.6351 0.8765 0.8765 0.9530 0.7426 0.7426 0.7740 0.7740
0.6329 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21215.75148774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53648309
PAW double counting = 18985.28423499 -18840.83963288
entropy T*S EENTRO = 0.05028495
eigenvalues EBANDS = -2133.93720214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30744211 eV
energy without entropy = -383.35772706 energy(sigma->0) = -383.32420376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8743292E-04 (-0.3883569E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1500917 magnetization
Broyden mixing:
rms(total) = 0.44291E-03 rms(broyden)= 0.44192E-03
rms(prec ) = 0.50933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6490
8.4240 5.3786 2.6723 2.6723 2.1272 2.1272 1.2698 1.2698 1.0022 1.0022
0.9963 0.9963 0.6350 0.6350 0.8407 0.8407 0.7442 0.7442 0.8616 0.8616
0.7905 0.6360 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21215.76601278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53658827
PAW double counting = 18985.40840806 -18840.96390980
entropy T*S EENTRO = 0.05028191
eigenvalues EBANDS = -2133.92276284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30752954 eV
energy without entropy = -383.35781146 energy(sigma->0) = -383.32429018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1108862E-03 (-0.3236174E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1500954 magnetization
Broyden mixing:
rms(total) = 0.37528E-03 rms(broyden)= 0.37509E-03
rms(prec ) = 0.41945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6585
8.5948 5.7633 3.2521 2.4818 2.0459 1.8668 1.3411 1.3411 1.0225 1.0225
1.0471 1.0471 0.6351 0.6351 0.8707 0.8707 0.7449 0.7449 0.9403 0.9403
0.7800 0.7800 0.6367 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21215.78054707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53650976
PAW double counting = 18985.23897643 -18840.79451028
entropy T*S EENTRO = 0.05027250
eigenvalues EBANDS = -2133.90821939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30764043 eV
energy without entropy = -383.35791293 energy(sigma->0) = -383.32439793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4136857E-04 (-0.1905387E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1500740 magnetization
Broyden mixing:
rms(total) = 0.12647E-03 rms(broyden)= 0.12501E-03
rms(prec ) = 0.14669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6473
8.5940 5.8618 3.3787 2.4485 2.2537 1.5422 1.5422 1.2088 1.2088 1.0192
1.0192 1.0567 1.0567 1.0557 0.6351 0.6351 0.8853 0.8853 0.7458 0.7458
0.7955 0.7955 0.7776 0.6364 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21215.79214222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53670601
PAW double counting = 18985.09759724 -18840.65311884
entropy T*S EENTRO = 0.05026906
eigenvalues EBANDS = -2133.89687068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30768180 eV
energy without entropy = -383.35795086 energy(sigma->0) = -383.32443815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1809573E-04 (-0.7796671E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1500662 magnetization
Broyden mixing:
rms(total) = 0.11867E-03 rms(broyden)= 0.11854E-03
rms(prec ) = 0.13710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7048
8.6810 6.2031 3.9276 2.6723 2.4891 1.9481 1.4487 1.4487 1.0190 1.0190
1.1729 1.1729 1.1095 1.1095 0.6351 0.6351 0.8756 0.8756 0.7454 0.7454
0.8096 0.8096 0.9021 0.8356 0.6363 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21215.79676238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53679252
PAW double counting = 18985.08354061 -18840.63902871
entropy T*S EENTRO = 0.05027287
eigenvalues EBANDS = -2133.89239244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30769989 eV
energy without entropy = -383.35797276 energy(sigma->0) = -383.32445752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2979235E-04 (-0.1100211E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1500717 magnetization
Broyden mixing:
rms(total) = 0.11545E-03 rms(broyden)= 0.11502E-03
rms(prec ) = 0.12814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7063
8.6709 6.6685 4.1916 2.6595 2.6595 1.8630 1.3045 1.3045 1.3564 1.3564
1.0140 1.0140 1.1116 0.6351 0.6351 0.9968 0.9968 0.8701 0.8701 0.9215
0.9215 0.7452 0.7452 0.7617 0.7617 0.6358 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21215.80541067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53671533
PAW double counting = 18985.14615738 -18840.70162573
entropy T*S EENTRO = 0.05026936
eigenvalues EBANDS = -2133.88371299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30772968 eV
energy without entropy = -383.35799905 energy(sigma->0) = -383.32448614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5155216E-05 (-0.2916408E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1500717 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14859.10817204
-Hartree energ DENC = -21215.80759586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53675878
PAW double counting = 18985.18935194 -18840.74484538
entropy T*S EENTRO = 0.05026918
eigenvalues EBANDS = -2133.88155113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30773484 eV
energy without entropy = -383.35800402 energy(sigma->0) = -383.32449123
--------------------------------------------------------------------------------------------------------
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 -57.5732 2 -57.4106 3 -57.9602 4 -57.6514 5 -57.5412
6 -58.0328 7 -93.0533 8 -93.5118 9 -93.0304 10 -92.7773
11 -92.7492 12 -93.1914 13 -93.5901 14 -93.1329 15 -92.8017
16 -92.7747 17 -79.3535 18 -79.6910 19 -80.4235 20 -80.2379
21 -79.5705 22 -79.8391 23 -80.5169 24 -80.3045 25 -71.9691
26 -72.1866 27 -72.2354 28 -71.9225 29 -72.1467 30 -72.3006
31 -41.6890 32 -41.5959 33 -43.3960 34 -41.2070 35 -41.1639
36 -41.2671 37 -41.7578 38 -41.7928 39 -41.7282 40 -44.7438
41 -44.6799 42 -39.7329 43 -39.7199 44 -39.7464 45 -39.7834
46 -39.6925 47 -39.7852 48 -42.9004 49 -42.9154 50 -42.9348
51 -43.0232 52 -41.7892 53 -41.7039 54 -43.5823 55 -41.4367
56 -41.4613 57 -41.5904 58 -41.8241 59 -41.8552 60 -41.8042
61 -44.8371 62 -44.7512 63 -39.9086 64 -39.8372 65 -39.8243
66 -39.8019 67 -39.7321 68 -39.7736 69 -42.8735 70 -42.8706
71 -43.0296 72 -43.0453
E-fermi : -5.1675 XC(G=0): -1.0253 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0774 2.00000
2 -24.9994 2.00000
3 -24.5281 2.00000
4 -24.4422 2.00000
5 -24.2000 2.00000
6 -24.0452 2.00000
7 -23.6902 2.00000
8 -23.5129 2.00000
9 -20.5784 2.00000
10 -20.5029 2.00000
11 -20.3362 2.00000
12 -20.3070 2.00000
13 -19.5611 2.00000
14 -19.5368 2.00000
15 -17.3256 2.00000
16 -17.2194 2.00000
17 -16.8690 2.00000
18 -16.6898 2.00000
19 -16.4663 2.00000
20 -16.2637 2.00000
21 -13.7386 2.00000
22 -13.5856 2.00000
23 -13.3909 2.00000
24 -13.2215 2.00000
25 -12.8223 2.00000
26 -12.7487 2.00000
27 -12.5810 2.00000
28 -12.5057 2.00000
29 -12.2779 2.00000
30 -12.1340 2.00000
31 -11.7202 2.00000
32 -11.6195 2.00000
33 -11.4394 2.00000
34 -11.3378 2.00000
35 -11.2882 2.00000
36 -11.2693 2.00000
37 -10.5758 2.00000
38 -10.5188 2.00000
39 -10.2640 2.00000
40 -10.1688 2.00000
41 -10.0472 2.00000
42 -9.9159 2.00000
43 -9.8699 2.00000
44 -9.7774 2.00000
45 -9.6732 2.00000
46 -9.6663 2.00000
47 -9.5717 2.00000
48 -9.5414 2.00000
49 -9.4396 2.00000
50 -9.3998 2.00000
51 -9.3187 2.00000
52 -9.2490 2.00000
53 -9.1657 2.00000
54 -9.0889 2.00000
55 -9.0640 2.00000
56 -8.9233 2.00000
57 -8.8338 2.00000
58 -8.6982 2.00000
59 -8.6486 2.00000
60 -8.6297 2.00000
61 -8.4833 2.00000
62 -8.4516 2.00000
63 -8.2128 2.00000
64 -8.1646 2.00000
65 -8.1207 2.00000
66 -8.0593 2.00000
67 -7.9170 2.00000
68 -7.9140 2.00000
69 -7.8664 2.00000
70 -7.7799 2.00000
71 -7.5356 2.00000
72 -7.4649 2.00000
73 -7.4485 2.00000
74 -7.3446 2.00000
75 -7.2065 2.00000
76 -7.1191 2.00000
77 -7.0533 2.00000
78 -7.0219 2.00000
79 -6.8931 2.00000
80 -6.8390 2.00000
81 -6.8007 2.00000
82 -6.7237 2.00000
83 -6.7162 2.00000
84 -6.5480 2.00000
85 -6.1253 2.00000
86 -6.0540 2.00000
87 -5.9329 2.00000
88 -5.8764 2.00001
89 -5.3764 2.05834
90 -5.3724 2.05501
91 -5.3322 1.99182
92 -5.3007 1.89482
93 -0.8339 -0.00000
94 -0.7570 -0.00000
95 -0.3803 -0.00000
96 -0.2880 -0.00000
97 -0.1874 -0.00000
98 -0.1078 -0.00000
99 -0.0404 -0.00000
100 0.0102 -0.00000
101 0.1582 0.00000
102 0.2601 0.00000
103 0.2836 0.00000
104 0.3463 0.00000
105 0.3899 0.00000
106 0.4128 0.00000
107 0.5271 0.00000
108 0.5518 0.00000
109 0.5780 0.00000
110 0.6203 0.00000
111 0.6673 0.00000
112 0.6775 0.00000
113 0.6883 0.00000
114 0.7125 0.00000
115 0.7552 0.00000
116 0.7922 0.00000
117 0.8118 0.00000
118 0.8266 0.00000
119 0.8483 0.00000
120 0.8672 0.00000
121 0.9152 0.00000
122 0.9252 0.00000
123 0.9542 0.00000
124 1.0604 0.00000
125 1.0832 0.00000
126 1.0850 0.00000
127 1.0991 0.00000
128 1.1285 0.00000
129 1.1545 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.241 -3.066 0.101 0.203 -0.039 0.015 0.032 -0.006
-3.066 1.326 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4936.82974 4298.32049 5623.94522 686.25632 -461.03700 1305.54501
Hartree 6896.22413 6435.53480 7884.05532 586.75288 -389.98391 1254.12461
E(xc) -724.04754 -724.43931 -724.22046 0.27635 -0.30315 0.00298
Local -13823.42544-12723.20430-15476.45118 -1265.69025 829.32518 -2561.72725
n-local -65.28826 -62.87253 -64.60874 -0.41996 -0.18096 -1.71535
augment 10.90620 10.18949 10.07518 -0.33850 1.44786 -0.02839
Kinetic 2747.44229 2743.11626 2724.45745 -6.25527 21.08042 4.73832
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5961271 -10.5923545 -9.9844794 0.5815714 0.3484456 0.9399333
in kB -1.5302800 -1.8856478 -1.7774341 0.1035312 0.0620302 0.1673266
external PRESSURE = -1.7311206 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+03 -.309E+02 -.107E+03 -.997E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 -.107E-03 -.431E-04 -.674E-05
0.599E+02 0.183E+03 0.281E+02 -.596E+02 -.180E+03 -.278E+02 -.315E+00 -.304E+01 -.264E+00 -.330E-04 -.692E-04 -.537E-04
0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.247E+02 -.165E+01 -.259E+01 -.251E+00 0.546E-05 0.381E-04 0.161E-04
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0.578E+02 -.694E+02 -.104E+03 -.549E+02 0.687E+02 0.103E+03 -.285E+01 0.537E+00 0.128E+01 0.357E-03 -.956E-04 0.175E-03
0.510E+02 -.153E+03 -.632E+02 -.488E+02 0.151E+03 0.619E+02 -.221E+01 0.165E+01 0.124E+01 0.948E-04 -.991E-04 0.832E-04
0.868E+02 0.549E+02 -.112E+01 -.890E+02 -.568E+02 -.489E+00 0.218E+01 0.181E+01 0.161E+01 -.143E-03 -.901E-04 -.108E-03
0.119E+03 0.233E+02 -.215E+02 -.119E+03 -.261E+02 0.232E+02 0.161E+00 0.285E+01 -.164E+01 -.481E-04 -.632E-04 0.341E-04
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0.485E+02 0.105E+03 0.905E+02 -.504E+02 -.106E+03 -.921E+02 0.179E+01 0.409E+00 0.158E+01 0.627E-03 -.115E-03 0.311E-03
0.687E+02 0.115E+03 -.103E+03 -.700E+02 -.115E+03 0.105E+03 0.137E+01 0.126E+00 -.199E+01 0.460E-03 -.707E-04 -.507E-03
-.816E+02 -.650E+02 0.262E+03 0.118E+03 0.623E+02 -.273E+03 -.360E+02 0.268E+01 0.104E+02 -.836E-04 -.103E-03 -.113E-03
0.819E+02 -.559E+02 -.103E+03 -.888E+02 0.531E+02 0.121E+03 0.689E+01 0.284E+01 -.176E+02 -.288E-03 -.372E-04 -.140E-03
0.678E+02 -.111E+03 0.243E+03 -.340E+02 0.103E+03 -.241E+03 -.338E+02 0.863E+01 -.172E+01 -.721E-04 -.158E-03 0.182E-04
0.237E+03 -.228E+03 -.519E+02 -.221E+03 0.261E+03 0.433E+02 -.159E+02 -.331E+02 0.857E+01 -.354E-04 -.187E-03 0.125E-03
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0.414E+01 0.513E+02 -.847E+01 -.444E+01 -.527E+02 0.919E+01 0.237E+00 0.145E+01 -.709E+00 -.227E-03 -.300E-03 -.656E-04
0.102E+03 0.417E+02 -.205E+03 -.101E+03 -.570E+02 0.208E+03 -.107E+01 0.153E+02 -.319E+01 -.699E-04 -.115E-04 0.178E-03
0.352E+02 -.121E+03 0.801E+02 -.499E+02 0.122E+03 -.856E+02 0.144E+02 -.652E+00 0.541E+01 0.582E-03 -.680E-04 0.103E-03
-.480E+02 0.134E+03 0.238E+00 0.470E+02 -.134E+03 0.204E+00 0.105E+01 0.725E+00 -.444E+00 0.294E-03 -.376E-03 -.722E-04
-.737E+02 0.810E+02 -.214E+03 0.606E+02 -.863E+02 0.220E+03 0.133E+02 0.532E+01 -.570E+01 0.146E-04 -.124E-03 -.461E-03
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0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.331E-04 -.534E-05 0.189E-04
0.978E+01 -.738E+02 -.428E+02 -.864E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.271E-04 -.302E-06 0.138E-04
0.460E+02 -.464E+02 0.776E+02 -.521E+02 0.497E+02 -.815E+02 0.613E+01 -.335E+01 0.394E+01 0.240E-05 -.191E-04 -.125E-04
0.272E+02 0.633E+02 -.495E+02 -.279E+02 -.656E+02 0.543E+02 0.718E+00 0.229E+01 -.482E+01 -.722E-05 -.195E-04 -.174E-04
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0.500E+02 0.583E+02 0.412E+02 -.538E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.735E-05 -.134E-04 -.558E-05
0.723E+02 0.143E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 -.128E-04 0.596E-05 -.122E-04
0.571E+02 0.406E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.143E-04 0.635E-05 0.273E-04
0.343E+01 0.677E+02 0.277E+02 -.173E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.340E-05 -.107E-05 -.764E-05
0.648E+02 -.601E+02 0.933E+02 -.694E+02 0.641E+02 -.990E+02 0.458E+01 -.400E+01 0.566E+01 -.209E-04 -.728E-05 -.287E-04
0.114E+03 0.167E+00 -.450E+02 -.121E+03 -.203E+01 0.484E+02 0.736E+01 0.185E+01 -.336E+01 -.324E-04 -.217E-04 0.374E-04
-.105E+02 -.345E+02 0.493E+02 0.116E+02 0.354E+02 -.522E+02 -.102E+01 -.871E+00 0.287E+01 -.344E-04 0.184E-04 -.658E-04
0.975E+01 -.630E+02 -.274E+02 -.981E+01 0.655E+02 0.293E+02 0.642E-01 -.245E+01 -.190E+01 -.383E-04 0.470E-04 0.280E-04
-.923E+01 0.410E+02 -.893E+01 0.107E+02 -.431E+02 0.105E+02 -.150E+01 0.209E+01 -.161E+01 0.120E-03 -.131E-03 0.383E-04
-.457E+01 0.232E+02 0.583E+02 0.471E+01 -.240E+02 -.614E+02 -.174E+00 0.709E+00 0.304E+01 0.374E-04 -.910E-04 -.938E-04
0.273E+02 0.602E+02 -.183E+01 -.292E+02 -.623E+02 0.587E+00 0.194E+01 0.205E+01 0.125E+01 -.140E-04 -.673E-04 -.186E-04
-.148E+02 0.444E+02 -.327E+02 0.173E+02 -.459E+02 0.340E+02 -.247E+01 0.146E+01 -.123E+01 0.493E-04 -.651E-04 0.249E-04
0.871E+02 -.192E+02 -.265E+02 -.939E+02 0.214E+02 0.253E+02 0.676E+01 -.225E+01 0.113E+01 -.111E-03 0.316E-04 0.169E-04
-.177E+02 -.432E+02 -.794E+02 0.211E+02 0.475E+02 0.841E+02 -.339E+01 -.421E+01 -.474E+01 0.390E-04 0.622E-04 0.988E-04
-.385E+02 -.378E+02 0.703E+02 0.437E+02 0.399E+02 -.752E+02 -.515E+01 -.213E+01 0.468E+01 0.176E-03 0.496E-04 -.123E-03
0.744E+01 -.549E+02 -.594E+02 -.651E+01 0.582E+02 0.659E+02 -.119E+01 -.323E+01 -.643E+01 0.757E-04 0.788E-04 0.152E-03
-.218E+02 -.110E+02 -.862E+02 0.212E+02 0.111E+02 0.914E+02 0.568E+00 -.979E-01 -.523E+01 0.336E-05 -.130E-04 0.210E-04
-.952E+02 0.158E+02 -.781E+01 0.100E+03 -.176E+02 0.696E+01 -.490E+01 0.183E+01 0.847E+00 -.241E-05 -.298E-04 -.106E-04
-.380E+02 -.632E+02 0.754E+02 0.410E+02 0.700E+02 -.783E+02 -.301E+01 -.683E+01 0.289E+01 0.328E-04 -.375E-04 -.172E-04
0.122E+02 -.527E+01 -.839E+02 -.123E+02 0.429E+01 0.893E+02 0.164E+00 0.107E+01 -.529E+01 0.568E-04 -.278E-04 0.448E-04
0.323E+02 0.252E+02 0.567E+00 -.353E+02 -.292E+02 -.290E+01 0.315E+01 0.388E+01 0.238E+01 0.151E-03 -.467E-04 0.777E-04
0.380E+02 -.691E+02 -.112E+02 -.402E+02 0.740E+02 0.104E+02 0.224E+01 -.479E+01 0.878E+00 0.710E-04 0.170E-04 0.482E-04
0.106E+02 -.825E+02 0.140E+02 -.107E+02 0.874E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 0.146E-04 -.196E-04 0.158E-04
0.354E+01 -.361E+02 -.737E+02 -.331E+01 0.367E+02 0.790E+02 -.229E+00 -.558E+00 -.532E+01 0.156E-04 -.151E-04 0.460E-04
0.613E+02 -.161E+02 -.364E+00 -.661E+02 0.138E+02 -.739E+00 0.474E+01 0.232E+01 0.110E+01 0.243E-04 -.104E-04 0.190E-04
-.362E+02 -.894E+02 0.870E+02 0.382E+02 0.957E+02 -.920E+02 -.204E+01 -.628E+01 0.504E+01 0.955E-05 -.353E-04 -.244E-04
-.381E+02 -.906E+02 -.711E+02 0.384E+02 0.967E+02 0.768E+02 -.350E+00 -.606E+01 -.569E+01 -.121E-04 0.994E-06 0.480E-04
-.481E+02 0.154E+02 0.517E+02 0.488E+02 -.155E+02 -.546E+02 -.724E+00 0.158E+00 0.298E+01 -.454E-04 -.904E-04 0.629E-04
-.727E+02 0.258E+02 -.192E+02 0.752E+02 -.267E+02 0.209E+02 -.244E+01 0.841E+00 -.171E+01 -.957E-04 -.589E-04 -.315E-04
0.361E+02 0.459E+02 0.618E+00 -.388E+02 -.473E+02 0.365E+00 0.263E+01 0.133E+01 -.983E+00 0.166E-03 0.113E-04 -.186E-05
0.552E+01 0.262E+01 0.537E+02 -.606E+01 -.848E+00 -.562E+02 0.543E+00 -.178E+01 0.248E+01 0.111E-03 -.982E-04 0.103E-03
0.338E+02 -.126E+01 -.302E+02 -.361E+02 0.328E+01 0.304E+02 0.232E+01 -.202E+01 -.208E+00 0.147E-03 -.793E-04 -.244E-04
0.170E+02 0.586E+02 -.257E+02 -.181E+02 -.614E+02 0.260E+02 0.109E+01 0.285E+01 -.401E+00 0.103E-03 0.567E-04 -.952E-04
-.298E+02 -.573E+02 -.562E+02 0.311E+02 0.640E+02 0.578E+02 -.132E+01 -.679E+01 -.169E+01 -.115E-05 -.648E-04 -.722E-04
-.767E+02 0.574E+02 -.455E+02 0.822E+02 -.614E+02 0.470E+02 -.561E+01 0.408E+01 -.150E+01 -.341E-04 0.148E-04 -.973E-04
-.712E+02 0.120E+02 0.652E+02 0.764E+02 -.104E+02 -.700E+02 -.517E+01 -.156E+01 0.479E+01 -.168E-03 -.323E-05 0.199E-03
-.359E+02 0.838E+02 -.330E+02 0.378E+02 -.893E+02 0.374E+02 -.195E+01 0.540E+01 -.435E+01 -.666E-04 0.241E-03 -.106E-03
-----------------------------------------------------------------------------------------------
0.382E+02 -.580E+02 -.317E+02 -.995E-13 -.711E-13 0.355E-12 -.382E+02 0.580E+02 0.317E+02 0.211E-02 -.508E-02 -.230E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46544 10.53604 4.90054 0.006050 -0.003098 -0.001378
8.02502 7.93285 4.16854 -0.002384 -0.005957 0.004661
4.11822 9.11114 3.41967 -0.003297 0.000564 -0.003909
19.34359 12.78155 7.28854 0.101269 0.033980 -0.001565
16.47832 11.63877 7.33365 0.078861 -0.118558 0.189708
17.84215 15.52262 7.28707 0.000417 0.000238 -0.007426
8.08363 9.79653 4.27413 0.009930 -0.000756 0.000836
5.06462 10.70507 3.68556 0.008447 -0.003017 0.008374
10.82820 10.78050 5.41473 -0.028192 0.028016 -0.016608
13.48391 9.48015 5.41312 0.061964 0.114659 -0.007591
11.25704 8.43902 7.28389 -0.021037 -0.041410 0.001812
18.16800 11.50649 6.57571 0.107094 0.033143 0.010350
19.26977 14.51280 6.61601 0.001486 0.025053 -0.008715
19.06448 8.45112 6.51694 0.025911 -0.046528 -0.024545
17.12075 6.42102 5.46121 -0.036715 0.034552 -0.031427
16.96159 7.34214 8.38299 0.030910 -0.042173 0.038026
8.46125 10.45761 2.80669 -0.009299 -0.006940 -0.017992
9.28384 10.20322 5.33750 -0.038679 -0.002873 -0.010865
5.80026 11.22354 2.27259 -0.005075 0.011631 -0.008626
4.00454 11.92671 4.09020 -0.020681 0.000014 0.011556
18.08094 11.67044 4.92841 -0.029895 0.016269 0.063808
18.74811 10.00843 6.93425 0.018506 0.022117 0.001072
19.14227 14.29730 4.95852 0.013092 -0.009169 0.003390
20.69665 15.34100 6.85185 0.007668 -0.001685 -0.013057
11.86570 9.52115 6.04104 -0.065726 -0.033725 0.007248
10.38356 9.19413 8.56286 0.012923 -0.015054 0.007051
14.10958 11.09204 5.47827 -0.297712 -0.083014 -0.098542
17.70564 7.40718 6.78835 -0.011648 0.004332 -0.002442
18.02010 7.71580 9.68500 0.172007 0.055572 0.106550
18.16923 5.16789 4.89944 -0.060589 0.027863 0.006071
6.11741 9.96376 5.77779 -0.001996 0.001463 -0.001289
6.70105 11.55255 5.26335 -0.000916 0.001323 -0.005712
7.69559 10.86052 2.34527 0.008101 -0.004754 0.002779
7.87012 7.47290 5.15589 -0.001879 -0.005528 0.006834
8.97632 7.55184 3.76719 0.002952 -0.002179 0.000082
7.22154 7.59066 3.49832 0.000564 0.004358 0.001235
3.32275 9.23544 2.66886 -0.000437 0.000102 0.000340
3.65239 8.75658 4.35275 -0.001340 0.003467 -0.003027
4.79073 8.31538 3.06559 -0.003483 -0.007371 -0.002455
5.24481 11.68434 1.62385 0.002091 -0.001795 0.005324
3.15254 11.68095 4.48139 0.008268 -0.006326 -0.000899
11.31857 11.17989 4.06733 0.001742 0.000690 -0.011027
10.79367 11.95665 6.33020 0.005056 0.010657 0.013892
14.22332 8.44978 6.21243 -0.003923 0.034120 -0.026518
13.56677 9.13969 3.97039 -0.039237 -0.119113 -0.138919
10.31446 7.45539 6.67706 -0.000341 -0.001705 0.007087
12.44231 7.75332 7.86947 0.007075 0.001071 0.002402
9.43626 9.52380 8.39779 -0.038702 0.011144 -0.006444
10.86408 9.80185 9.22161 0.004854 0.019574 0.022200
14.83781 11.38029 4.83234 0.077669 -0.017316 -0.227016
14.28289 11.53083 6.37648 -0.253566 0.072330 0.038389
19.21616 12.81100 8.38418 0.003896 -0.003569 -0.001151
20.36416 12.40612 7.10241 0.070324 0.026642 0.004647
18.45570 12.51568 4.59913 -0.019965 -0.018555 0.007675
16.45881 11.43186 8.41188 0.135023 0.094220 0.092153
15.85016 10.87752 6.85993 0.107584 -0.110890 0.048515
16.02054 12.61984 7.14962 0.001947 0.097854 0.030831
17.81907 16.53139 6.84610 0.002611 -0.007211 0.001854
17.90359 15.63302 8.38134 0.002118 0.001354 -0.004062
16.87985 15.03986 7.05945 -0.003733 0.002640 0.001487
19.38134 15.04611 4.38972 0.002172 0.000311 -0.004085
20.70835 16.04169 7.52065 -0.002988 0.015974 0.012962
19.41097 8.35076 5.06465 -0.004662 0.003916 0.017144
20.24040 8.04509 7.33842 0.008802 -0.000860 0.005218
15.86600 5.78430 5.95389 0.004363 -0.005801 0.000973
16.87339 7.28072 4.26813 0.005554 -0.011919 0.010994
15.84852 8.33025 8.48284 -0.010701 0.004960 0.000947
16.44855 5.95183 8.56281 -0.000202 0.015906 -0.014280
18.21831 8.68912 9.91544 -0.040372 -0.113602 -0.037712
18.83350 7.13379 9.88798 -0.125763 0.069702 -0.041192
18.90671 5.39110 4.23734 0.043618 0.004844 -0.041127
18.45447 4.41434 5.51858 0.022222 -0.054172 0.025128
-----------------------------------------------------------------------------------
total drift: 0.009063 -0.038816 -0.009853
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3077348389 eV
energy without entropy= -383.3580040178 energy(sigma->0) = -383.32449123
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.497 0.013 2.182
5 0.675 1.517 0.017 2.210
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.906
10 0.680 0.989 0.240 1.909
11 0.679 0.982 0.236 1.898
12 0.666 0.966 0.339 1.971
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.680 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.947 0.010 4.201
22 1.234 2.979 0.005 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.198 0.006 3.178
26 0.963 2.236 0.014 3.214
27 0.968 2.236 0.014 3.219
28 0.975 2.196 0.006 3.176
29 0.961 2.238 0.014 3.213
30 0.964 2.234 0.014 3.213
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 0.161 0.004 0.000 0.165
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.165
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.81 3.04 91.97
total amount of memory used by VASP MPI-rank0 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 727.650
User time (sec): 658.652
System time (sec): 68.998
Elapsed time (sec): 729.499
Maximum memory used (kb): 1305032.
Average memory used (kb): N/A
Minor page faults: 375687
Major page faults: 0
Voluntary context switches: 13080