iterations/neb0_image06_iter25_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:24:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.491- 56 1.10 55 1.10 57 1.11 12 1.86
6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.270 0.490 0.285- 18 1.65 17 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 0.360- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.606 0.576 0.439- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.422 0.434- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.570 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.602 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 0.330- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.73
27 0.469 0.555 0.362- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.453- 14 1.73 16 1.76 15 1.76
29 0.601 0.386 0.645- 69 1.02 70 1.02 16 1.72
30 0.605 0.258 0.326- 71 1.02 72 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.224 0.578 0.351- 1 1.10
33 0.257 0.543 0.157- 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 0.205- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.423 0.414- 10 1.50
45 0.452 0.456 0.264- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.494 0.568 0.321- 27 1.02
51 0.474 0.577 0.423- 27 1.02
52 0.640 0.641 0.559- 4 1.10
53 0.679 0.621 0.473- 4 1.10
54 0.615 0.626 0.306- 21 0.98
55 0.550 0.573 0.563- 5 1.10
56 0.530 0.543 0.459- 5 1.10
57 0.534 0.631 0.477- 5 1.11
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.558- 6 1.10
60 0.562 0.752 0.470- 6 1.10
61 0.646 0.752 0.292- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.337- 14 1.49
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 0.284- 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)
0.215672680 0.526770910 0.326887490
0.267645020 0.396584710 0.278194190
0.137407500 0.455522300 0.228159250
0.645256970 0.639425190 0.485682620
0.550083340 0.581977150 0.490930770
0.594595500 0.776148280 0.485531250
0.269586290 0.489767490 0.285098440
0.168982730 0.535218760 0.245943810
0.360963920 0.539114690 0.361109910
0.449268210 0.474008400 0.360068810
0.375270750 0.421719920 0.485933570
0.606143700 0.575673980 0.438859270
0.642249280 0.725851870 0.440740720
0.635399050 0.422402040 0.434131010
0.570491430 0.321071870 0.363726830
0.565257750 0.367033710 0.558674290
0.282148000 0.522664930 0.187172460
0.309470210 0.510241580 0.355995430
0.193481490 0.561250610 0.151764280
0.133600420 0.596238330 0.273007700
0.602255910 0.583719230 0.329074010
0.625062180 0.500411990 0.462026190
0.638065080 0.714815710 0.330281000
0.689774500 0.767234800 0.456528620
0.395362540 0.475785470 0.402895130
0.346186620 0.459658810 0.571289150
0.468716850 0.555380420 0.362490900
0.590043640 0.370466240 0.452600330
0.600639070 0.385855180 0.645451050
0.605445680 0.258383120 0.326302730
0.204050520 0.498177650 0.385365740
0.223521270 0.577612470 0.351017050
0.256666360 0.543000460 0.156515720
0.262468400 0.373553540 0.344004800
0.299355960 0.377523650 0.251416870
0.240859060 0.379544800 0.233482600
0.110884160 0.461769150 0.178129480
0.121870720 0.437842780 0.290387180
0.159798100 0.415682830 0.204578740
0.174935920 0.584220610 0.108489490
0.105196470 0.583901460 0.299069960
0.377398270 0.558987300 0.271309700
0.359953740 0.597882630 0.422366230
0.474240360 0.422993040 0.413945440
0.452117440 0.455781250 0.263579650
0.343914470 0.372646040 0.445440510
0.414921250 0.387634610 0.524853060
0.314614640 0.476187650 0.560056960
0.362239830 0.490160850 0.615101060
0.494260440 0.568311480 0.321105830
0.473629020 0.576927210 0.423218020
0.640473320 0.640551730 0.558609430
0.679243710 0.620659400 0.473346250
0.614915040 0.625662570 0.306464900
0.549519090 0.572522480 0.563006350
0.530107830 0.542748490 0.459067260
0.534300810 0.630915850 0.477248170
0.593836920 0.826572870 0.456161930
0.596660240 0.781692790 0.558475520
0.562496620 0.752063370 0.470424990
0.645915550 0.752306870 0.292362730
0.690123940 0.802184230 0.501182730
0.646882020 0.417590450 0.337476830
0.674610890 0.402284830 0.489094330
0.528745640 0.289247360 0.396751740
0.562322000 0.364072340 0.284364400
0.528153890 0.416503450 0.565571150
0.548153860 0.297629020 0.570642620
0.607074790 0.434494070 0.660836560
0.627639720 0.356674370 0.659001820
0.630081280 0.269558280 0.282172220
0.614997990 0.220628970 0.367560880
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)
0.21567268 0.52677091 0.32688749
0.26764502 0.39658471 0.27819419
0.13740750 0.45552230 0.22815925
0.64525697 0.63942519 0.48568262
0.55008334 0.58197715 0.49093077
0.59459550 0.77614828 0.48553125
0.26958629 0.48976749 0.28509844
0.16898273 0.53521876 0.24594381
0.36096392 0.53911469 0.36110991
0.44926821 0.47400840 0.36006881
0.37527075 0.42171992 0.48593357
0.60614370 0.57567398 0.43885927
0.64224928 0.72585187 0.44074072
0.63539905 0.42240204 0.43413101
0.57049143 0.32107187 0.36372683
0.56525775 0.36703371 0.55867429
0.28214800 0.52266493 0.18717246
0.30947021 0.51024158 0.35599543
0.19348149 0.56125061 0.15176428
0.13360042 0.59623833 0.27300770
0.60225591 0.58371923 0.32907401
0.62506218 0.50041199 0.46202619
0.63806508 0.71481571 0.33028100
0.68977450 0.76723480 0.45652862
0.39536254 0.47578547 0.40289513
0.34618662 0.45965881 0.57128915
0.46871685 0.55538042 0.36249090
0.59004364 0.37046624 0.45260033
0.60063907 0.38585518 0.64545105
0.60544568 0.25838312 0.32630273
0.20405052 0.49817765 0.38536574
0.22352127 0.57761247 0.35101705
0.25666636 0.54300046 0.15651572
0.26246840 0.37355354 0.34400480
0.29935596 0.37752365 0.25141687
0.24085906 0.37954480 0.23348260
0.11088416 0.46176915 0.17812948
0.12187072 0.43784278 0.29038718
0.15979810 0.41568283 0.20457874
0.17493592 0.58422061 0.10848949
0.10519647 0.58390146 0.29906996
0.37739827 0.55898730 0.27130970
0.35995374 0.59788263 0.42236623
0.47424036 0.42299304 0.41394544
0.45211744 0.45578125 0.26357965
0.34391447 0.37264604 0.44544051
0.41492125 0.38763461 0.52485306
0.31461464 0.47618765 0.56005696
0.36223983 0.49016085 0.61510106
0.49426044 0.56831148 0.32110583
0.47362902 0.57692721 0.42321802
0.64047332 0.64055173 0.55860943
0.67924371 0.62065940 0.47334625
0.61491504 0.62566257 0.30646490
0.54951909 0.57252248 0.56300635
0.53010783 0.54274849 0.45906726
0.53430081 0.63091585 0.47724817
0.59383692 0.82657287 0.45616193
0.59666024 0.78169279 0.55847552
0.56249662 0.75206337 0.47042499
0.64591555 0.75230687 0.29236273
0.69012394 0.80218423 0.50118273
0.64688202 0.41759045 0.33747683
0.67461089 0.40228483 0.48909433
0.52874564 0.28924736 0.39675174
0.56232200 0.36407234 0.28436440
0.52815389 0.41650345 0.56557115
0.54815386 0.29762902 0.57064262
0.60707479 0.43449407 0.66083656
0.62763972 0.35667437 0.65900182
0.63008128 0.26955828 0.28217222
0.61499799 0.22062897 0.36756088
position of ions in cartesian coordinates (Angst):
6.47018040 10.53541820 4.90331235
8.02935060 7.93169420 4.17291285
4.12222500 9.11044600 3.42238875
19.35770910 12.78850380 7.28523930
16.50250020 11.63954300 7.36396155
17.83786500 15.52296560 7.28296875
8.08758870 9.79534980 4.27647660
5.06948190 10.70437520 3.68915715
10.82891760 10.78229380 5.41664865
13.47804630 9.48016800 5.40103215
11.25812250 8.43439840 7.28900355
18.18431100 11.51347960 6.58288905
19.26747840 14.51703740 6.61111080
19.06197150 8.44804080 6.51196515
17.11474290 6.42143740 5.45590245
16.95773250 7.34067420 8.38011435
8.46444000 10.45329860 2.80758690
9.28410630 10.20483160 5.33993145
5.80444470 11.22501220 2.27646420
4.00801260 11.92476660 4.09511550
18.06767730 11.67438460 4.93611015
18.75186540 10.00823980 6.93039285
19.14195240 14.29631420 4.95421500
20.69323500 15.34469600 6.84792930
11.86087620 9.51570940 6.04342695
10.38559860 9.19317620 8.56933725
14.06150550 11.10760840 5.43736350
17.70130920 7.40932480 6.78900495
18.01917210 7.71710360 9.68176575
18.16337040 5.16766240 4.89454095
6.12151560 9.96355300 5.78048610
6.70563810 11.55224940 5.26525575
7.69999080 10.86000920 2.34773580
7.87405200 7.47107080 5.16007200
8.98067880 7.55047300 3.77125305
7.22577180 7.59089600 3.50223900
3.32652480 9.23538300 2.67194220
3.65612160 8.75685560 4.35580770
4.79394300 8.31365660 3.06868110
5.24807760 11.68441220 1.62734235
3.15589410 11.67802920 4.48604940
11.32194810 11.17974600 4.06964550
10.79861220 11.95765260 6.33549345
14.22721080 8.45986080 6.20918160
13.56352320 9.11562500 3.95369475
10.31743410 7.45292080 6.68160765
12.44763750 7.75269220 7.87279590
9.43843920 9.52375300 8.40085440
10.86719490 9.80321700 9.22651590
14.82781320 11.36622960 4.81658745
14.20887060 11.53854420 6.34827030
19.21419960 12.81103460 8.37914145
20.37731130 12.41318800 7.10019375
18.44745120 12.51325140 4.59697350
16.48557270 11.45044960 8.44509525
15.90323490 10.85496980 6.88600890
16.02902430 12.61831700 7.15872255
17.81510760 16.53145740 6.84242895
17.89980720 15.63385580 8.37713280
16.87489860 15.04126740 7.05637485
19.37746650 15.04613740 4.38544095
20.70371820 16.04368460 7.51774095
19.40646060 8.35180900 5.06215245
20.23832670 8.04569660 7.33641495
15.86236920 5.78494720 5.95127610
16.86966000 7.28144680 4.26546600
15.84461670 8.33006900 8.48356725
16.44461580 5.95258040 8.55963930
18.21224370 8.68988140 9.91254840
18.82919160 7.13348740 9.88502730
18.90243840 5.39116560 4.23258330
18.44993970 4.41257940 5.51341320
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2394
Maximum index for augmentation-charges 1426 (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) : 0.1450514E+04 (-0.4422225E+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 = 14848.22028729
-Hartree energ DENC = -20364.79299516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19343531
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00141646
eigenvalues EBANDS = -1102.95829045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.51380563 eV
energy without entropy = 1450.51238917 energy(sigma->0) = 1450.51333348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223084E+04 (-0.1146802E+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 = 14848.22028729
-Hartree energ DENC = -20364.79299516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19343531
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05692731
eigenvalues EBANDS = -2326.09778313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.42982380 eV
energy without entropy = 227.37289649 energy(sigma->0) = 227.41084803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5928350E+03 (-0.5895423E+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 = 14848.22028729
-Hartree energ DENC = -20364.79299516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19343531
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03126022
eigenvalues EBANDS = -2918.90708169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.40514185 eV
energy without entropy = -365.43640207 energy(sigma->0) = -365.41556192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6780335E+02 (-0.6754890E+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 = 14848.22028729
-Hartree energ DENC = -20364.79299516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19343531
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03919762
eigenvalues EBANDS = -2986.71837406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.20849682 eV
energy without entropy = -433.24769444 energy(sigma->0) = -433.22156269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1485611E+01 (-0.1483137E+01)
number of electron 183.9999979 magnetization
augmentation part 8.2847989 magnetization
Broyden mixing:
rms(total) = 0.42638E+01 rms(broyden)= 0.42614E+01
rms(prec ) = 0.44236E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -20364.79299516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19343531
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03961396
eigenvalues EBANDS = -2988.20440136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.69410777 eV
energy without entropy = -434.73372173 energy(sigma->0) = -434.70731243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4580759E+02 (-0.1483167E+02)
number of electron 183.9999983 magnetization
augmentation part 6.3872701 magnetization
Broyden mixing:
rms(total) = 0.20809E+01 rms(broyden)= 0.20802E+01
rms(prec ) = 0.21191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -20793.01156758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.44258563
PAW double counting = 10130.63579516 -9985.14716336
entropy T*S EENTRO = 0.04450048
eigenvalues EBANDS = -2534.31265612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.88651291 eV
energy without entropy = -388.93101339 energy(sigma->0) = -388.90134641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3433443E+01 (-0.1315342E+01)
number of electron 183.9999985 magnetization
augmentation part 6.0978861 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -20935.52573978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.59554466
PAW double counting = 15033.28856669 -14888.51922155
entropy T*S EENTRO = 0.02719894
eigenvalues EBANDS = -2395.78141174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.45306990 eV
energy without entropy = -385.48026884 energy(sigma->0) = -385.46213621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1471548E+01 (-0.1930664E+00)
number of electron 183.9999985 magnetization
augmentation part 6.1921735 magnetization
Broyden mixing:
rms(total) = 0.43161E+00 rms(broyden)= 0.43155E+00
rms(prec ) = 0.45131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
2.2455 1.0675 1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21009.51927723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.58143835
PAW double counting = 17270.53434387 -17125.97846224
entropy T*S EENTRO = 0.05323154
eigenvalues EBANDS = -2324.11478877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.98152159 eV
energy without entropy = -384.03475313 energy(sigma->0) = -383.99926544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5271980E+00 (-0.1221385E+00)
number of electron 183.9999985 magnetization
augmentation part 6.1680771 magnetization
Broyden mixing:
rms(total) = 0.11252E+00 rms(broyden)= 0.11235E+00
rms(prec ) = 0.13281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
2.3322 1.0672 1.0672 0.8064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21091.57955311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.61518236
PAW double counting = 18914.95389545 -18770.69480351
entropy T*S EENTRO = 0.03051316
eigenvalues EBANDS = -2245.24155086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45432362 eV
energy without entropy = -383.48483678 energy(sigma->0) = -383.46449467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6935415E-01 (-0.2135664E-01)
number of electron 183.9999986 magnetization
augmentation part 6.1567401 magnetization
Broyden mixing:
rms(total) = 0.96339E-01 rms(broyden)= 0.96214E-01
rms(prec ) = 0.11257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
2.3064 1.1382 0.8761 0.8761 0.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21112.62670658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26501867
PAW double counting = 19049.41407878 -18905.14470310
entropy T*S EENTRO = 0.03775778
eigenvalues EBANDS = -2224.79240790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38496947 eV
energy without entropy = -383.42272725 energy(sigma->0) = -383.39755539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2398973E-01 (-0.1279801E-01)
number of electron 183.9999985 magnetization
augmentation part 6.1524356 magnetization
Broyden mixing:
rms(total) = 0.86877E-01 rms(broyden)= 0.86707E-01
rms(prec ) = 0.10399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1725
2.2563 1.3323 1.0826 1.0826 0.9165 0.3648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21120.17369543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38122485
PAW double counting = 19037.09035066 -18892.78827803
entropy T*S EENTRO = 0.05118799
eigenvalues EBANDS = -2217.38376265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36097974 eV
energy without entropy = -383.41216773 energy(sigma->0) = -383.37804240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1853412E-01 (-0.1239952E-01)
number of electron 183.9999985 magnetization
augmentation part 6.1534097 magnetization
Broyden mixing:
rms(total) = 0.11471E+00 rms(broyden)= 0.11440E+00
rms(prec ) = 0.12996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
2.0845 1.8673 1.0709 1.0709 0.6249 0.6249 0.3709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21133.87308568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59015791
PAW double counting = 19021.81279294 -18877.45562673
entropy T*S EENTRO = 0.05520869
eigenvalues EBANDS = -2203.93388564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34244562 eV
energy without entropy = -383.39765431 energy(sigma->0) = -383.36084852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2367156E-01 (-0.2502488E-01)
number of electron 183.9999985 magnetization
augmentation part 6.1546470 magnetization
Broyden mixing:
rms(total) = 0.49836E-01 rms(broyden)= 0.49389E-01
rms(prec ) = 0.64311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.3168 2.3168 1.0905 1.0905 0.8021 0.8021 0.3929 0.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21143.31537939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74838033
PAW double counting = 19013.30516197 -18868.92343569
entropy T*S EENTRO = 0.05436413
eigenvalues EBANDS = -2194.64985830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31877406 eV
energy without entropy = -383.37313818 energy(sigma->0) = -383.33689543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8437246E-02 (-0.2437028E-02)
number of electron 183.9999985 magnetization
augmentation part 6.1491713 magnetization
Broyden mixing:
rms(total) = 0.69918E-01 rms(broyden)= 0.69732E-01
rms(prec ) = 0.79997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0835
2.4810 2.4810 1.0962 1.0962 0.8211 0.5680 0.5680 0.3925 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21160.34394460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04328994
PAW double counting = 19013.13373809 -18868.71991747
entropy T*S EENTRO = 0.04910625
eigenvalues EBANDS = -2177.93460191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31033681 eV
energy without entropy = -383.35944306 energy(sigma->0) = -383.32670556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4931027E-02 (-0.3185598E-02)
number of electron 183.9999985 magnetization
augmentation part 6.1476213 magnetization
Broyden mixing:
rms(total) = 0.48933E-01 rms(broyden)= 0.48762E-01
rms(prec ) = 0.57790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
2.7236 2.7236 1.1332 1.1332 1.0119 0.7818 0.7818 0.3426 0.3245 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21165.98287699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12280197
PAW double counting = 19005.56829761 -18861.14042646
entropy T*S EENTRO = 0.05069754
eigenvalues EBANDS = -2172.38589233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30540579 eV
energy without entropy = -383.35610333 energy(sigma->0) = -383.32230497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9441668E-03 (-0.1154816E-02)
number of electron 183.9999985 magnetization
augmentation part 6.1471083 magnetization
Broyden mixing:
rms(total) = 0.22370E-01 rms(broyden)= 0.22328E-01
rms(prec ) = 0.28976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1559
3.1358 2.5513 1.2528 1.2528 0.8770 0.8770 0.9579 0.7908 0.3409 0.3409
0.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21177.73419920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26541512
PAW double counting = 18983.98018546 -18839.53432208
entropy T*S EENTRO = 0.04970448
eigenvalues EBANDS = -2160.79512662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30634995 eV
energy without entropy = -383.35605443 energy(sigma->0) = -383.32291811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9191196E-02 (-0.4435057E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1467647 magnetization
Broyden mixing:
rms(total) = 0.10234E-01 rms(broyden)= 0.10166E-01
rms(prec ) = 0.15701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
4.0135 2.4810 1.5416 1.5416 1.0464 1.0464 0.8403 0.8403 0.8229 0.3394
0.3394 0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21186.40554910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34182567
PAW double counting = 18970.77914691 -18826.32890858
entropy T*S EENTRO = 0.05034320
eigenvalues EBANDS = -2152.21439213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31554115 eV
energy without entropy = -383.36588434 energy(sigma->0) = -383.33232221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1375438E-01 (-0.4248262E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1463943 magnetization
Broyden mixing:
rms(total) = 0.61561E-02 rms(broyden)= 0.61388E-02
rms(prec ) = 0.86912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
4.6975 2.4205 2.4205 1.1837 1.1837 1.0106 1.0106 0.8827 0.8192 0.8192
0.3395 0.3395 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21197.76751957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41879519
PAW double counting = 18953.21174249 -18808.75512746
entropy T*S EENTRO = 0.05024675
eigenvalues EBANDS = -2140.94942582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32929552 eV
energy without entropy = -383.37954228 energy(sigma->0) = -383.34604444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8598768E-02 (-0.2399008E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1462765 magnetization
Broyden mixing:
rms(total) = 0.91128E-02 rms(broyden)= 0.91009E-02
rms(prec ) = 0.10361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
5.2470 2.5060 2.5060 1.1102 1.1102 1.1392 1.1392 0.9960 0.7634 0.7634
0.6315 0.3396 0.3396 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21201.80832835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43899948
PAW double counting = 18953.31142702 -18808.85600432
entropy T*S EENTRO = 0.05037884
eigenvalues EBANDS = -2136.93635984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33789429 eV
energy without entropy = -383.38827313 energy(sigma->0) = -383.35468724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4337546E-02 (-0.3043760E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1460999 magnetization
Broyden mixing:
rms(total) = 0.11235E-01 rms(broyden)= 0.11231E-01
rms(prec ) = 0.12452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
5.7434 2.5861 2.5861 1.3913 1.3913 1.2078 0.9102 0.9102 0.8733 0.8733
0.8554 0.8554 0.3378 0.3396 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21203.26523803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44083845
PAW double counting = 18955.51632810 -18811.06030214
entropy T*S EENTRO = 0.05038884
eigenvalues EBANDS = -2135.48623995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34223184 eV
energy without entropy = -383.39262068 energy(sigma->0) = -383.35902812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7508877E-02 (-0.8917862E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1460962 magnetization
Broyden mixing:
rms(total) = 0.58033E-02 rms(broyden)= 0.57766E-02
rms(prec ) = 0.66207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4767
6.4961 2.9900 2.2751 2.2751 1.2147 1.2147 0.9627 0.9627 0.8119 0.8119
0.8746 0.8746 0.8457 0.3396 0.3396 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21204.63686534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42997655
PAW double counting = 18962.32815521 -18817.87023467
entropy T*S EENTRO = 0.04996268
eigenvalues EBANDS = -2134.11272803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34974072 eV
energy without entropy = -383.39970340 energy(sigma->0) = -383.36639494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4303447E-02 (-0.4126099E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1460346 magnetization
Broyden mixing:
rms(total) = 0.45177E-02 rms(broyden)= 0.45015E-02
rms(prec ) = 0.50536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
6.6505 3.1643 2.1815 2.1815 1.2243 1.2243 1.1859 1.1859 0.8551 0.8551
0.8248 0.8248 0.8547 0.7744 0.3396 0.3396 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21205.20661588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42122121
PAW double counting = 18964.95475641 -18820.49577468
entropy T*S EENTRO = 0.05018453
eigenvalues EBANDS = -2133.53980864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35404416 eV
energy without entropy = -383.40422869 energy(sigma->0) = -383.37077234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1214864E-02 (-0.1489131E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1461101 magnetization
Broyden mixing:
rms(total) = 0.27722E-02 rms(broyden)= 0.27602E-02
rms(prec ) = 0.30647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
7.0538 3.3735 2.2292 2.2292 1.2267 1.2267 1.2136 1.2136 0.9532 0.8293
0.8293 0.8617 0.8617 0.7551 0.7551 0.3396 0.3396 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21205.38700233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41940415
PAW double counting = 18964.05005761 -18819.59133898
entropy T*S EENTRO = 0.05041855
eigenvalues EBANDS = -2133.35879091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35525903 eV
energy without entropy = -383.40567758 energy(sigma->0) = -383.37206521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1089169E-02 (-0.4352102E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1459679 magnetization
Broyden mixing:
rms(total) = 0.28190E-02 rms(broyden)= 0.28182E-02
rms(prec ) = 0.31042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
7.4133 3.7405 2.3600 2.3600 1.3941 1.3941 1.3808 1.3808 0.8190 0.8190
0.8828 0.8828 0.9675 0.9675 0.9089 0.7720 0.3396 0.3396 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21205.56660038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41869105
PAW double counting = 18964.47310443 -18820.01469999
entropy T*S EENTRO = 0.05038122
eigenvalues EBANDS = -2133.17921741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35634820 eV
energy without entropy = -383.40672942 energy(sigma->0) = -383.37314194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1737738E-02 (-0.1123829E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1459637 magnetization
Broyden mixing:
rms(total) = 0.10196E-02 rms(broyden)= 0.10117E-02
rms(prec ) = 0.12026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
7.7556 4.2095 2.4397 2.4397 1.8342 1.3138 1.3138 1.2600 1.0568 1.0568
0.8630 0.8630 0.8234 0.8234 0.8232 0.8232 0.7801 0.3396 0.3396 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21205.75669770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41700945
PAW double counting = 18965.26709880 -18820.80887816
entropy T*S EENTRO = 0.05037916
eigenvalues EBANDS = -2132.98899037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35808593 eV
energy without entropy = -383.40846510 energy(sigma->0) = -383.37487899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5631665E-03 (-0.2118316E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1459007 magnetization
Broyden mixing:
rms(total) = 0.73151E-03 rms(broyden)= 0.73083E-03
rms(prec ) = 0.85304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
7.9497 4.4200 2.5219 2.5219 1.3145 1.3145 1.4802 1.4802 1.0158 1.0158
1.0293 1.0293 0.8168 0.8168 0.8818 0.8818 0.7828 0.7828 0.3396 0.3396
0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21205.81840815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41615230
PAW double counting = 18964.81131533 -18820.35329122
entropy T*S EENTRO = 0.05036690
eigenvalues EBANDS = -2132.92677714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35864910 eV
energy without entropy = -383.40901600 energy(sigma->0) = -383.37543807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2283295E-03 (-0.6153150E-06)
number of electron 183.9999985 magnetization
augmentation part 6.1458639 magnetization
Broyden mixing:
rms(total) = 0.75975E-03 rms(broyden)= 0.75946E-03
rms(prec ) = 0.88357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6527
8.1319 4.8204 2.5519 2.5519 2.2471 2.2471 1.3455 1.3455 1.1609 1.1609
0.8208 0.8208 0.8865 0.8865 1.0016 0.8487 0.8487 0.8470 0.8175 0.3396
0.3396 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21205.84208390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41591468
PAW double counting = 18964.55634714 -18820.09833238
entropy T*S EENTRO = 0.05036363
eigenvalues EBANDS = -2132.90307949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35887743 eV
energy without entropy = -383.40924106 energy(sigma->0) = -383.37566531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3416153E-03 (-0.1845394E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1458698 magnetization
Broyden mixing:
rms(total) = 0.74195E-03 rms(broyden)= 0.73786E-03
rms(prec ) = 0.81292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
8.4637 5.2815 2.8503 2.6267 2.0759 1.6465 1.2631 1.2631 1.2605 1.2605
1.1579 0.9840 0.9840 0.8175 0.8175 0.8732 0.8732 0.8069 0.8069 0.7660
0.3396 0.3396 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21205.86615552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41542626
PAW double counting = 18964.24734192 -18819.78924732
entropy T*S EENTRO = 0.05026975
eigenvalues EBANDS = -2132.87884702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35921904 eV
energy without entropy = -383.40948879 energy(sigma->0) = -383.37597563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5485385E-04 (-0.4916319E-06)
number of electron 183.9999985 magnetization
augmentation part 6.1458968 magnetization
Broyden mixing:
rms(total) = 0.55793E-03 rms(broyden)= 0.55773E-03
rms(prec ) = 0.61814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6066
8.4675 5.3604 2.9078 2.5511 2.1563 1.3711 1.3711 1.3853 1.2350 1.2350
1.2698 0.9836 0.9836 0.8171 0.8171 0.8702 0.8702 0.7967 0.7967 0.7708
0.3396 0.3396 0.3378 0.5257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21205.87881359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41542976
PAW double counting = 18964.13058273 -18819.67250240
entropy T*S EENTRO = 0.05027841
eigenvalues EBANDS = -2132.86624169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35927390 eV
energy without entropy = -383.40955230 energy(sigma->0) = -383.37603337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1231125E-04 (-0.1082343E-06)
number of electron 183.9999985 magnetization
augmentation part 6.1459027 magnetization
Broyden mixing:
rms(total) = 0.38809E-03 rms(broyden)= 0.38799E-03
rms(prec ) = 0.43318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6227
8.5239 5.6456 3.0301 2.4369 2.1507 1.4939 1.4939 1.7333 1.0340 1.0340
0.3396 0.3396 0.3378 1.2125 0.8225 0.8225 0.8913 0.8913 1.0408 1.0408
0.9546 0.9546 0.7961 0.7961 0.7518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21205.88174879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41547499
PAW double counting = 18964.10211534 -18819.64405353
entropy T*S EENTRO = 0.05029209
eigenvalues EBANDS = -2132.86335919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35928621 eV
energy without entropy = -383.40957830 energy(sigma->0) = -383.37605024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4252059E-04 (-0.1056282E-06)
number of electron 183.9999985 magnetization
augmentation part 6.1459016 magnetization
Broyden mixing:
rms(total) = 0.15918E-03 rms(broyden)= 0.15832E-03
rms(prec ) = 0.18595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
8.6166 6.0288 3.3253 2.3778 2.3778 1.8177 1.4618 1.4618 1.2337 1.2337
1.2709 1.2709 0.3396 0.3396 0.3378 1.0630 1.0630 0.8187 0.8187 0.8744
0.8744 0.8063 0.8063 0.8727 0.7563 0.8129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21205.88747840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41546036
PAW double counting = 18964.05626595 -18819.59824098
entropy T*S EENTRO = 0.05030902
eigenvalues EBANDS = -2132.85763756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35932873 eV
energy without entropy = -383.40963775 energy(sigma->0) = -383.37609840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3567078E-04 (-0.1378300E-06)
number of electron 183.9999985 magnetization
augmentation part 6.1458965 magnetization
Broyden mixing:
rms(total) = 0.12697E-03 rms(broyden)= 0.12610E-03
rms(prec ) = 0.13963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6767
8.6749 6.3290 3.7112 2.4219 2.3229 2.3229 1.5038 1.5038 1.0930 1.0930
1.2632 1.2632 1.2428 0.3396 0.3396 0.3378 0.8209 0.8209 0.8714 0.8714
1.0148 1.0148 0.9346 0.8403 0.8403 0.7818 0.6962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21205.89587959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41549333
PAW double counting = 18964.05218671 -18819.59416432
entropy T*S EENTRO = 0.05032185
eigenvalues EBANDS = -2132.84931526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35936440 eV
energy without entropy = -383.40968626 energy(sigma->0) = -383.37613835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1834169E-04 (-0.5498436E-07)
number of electron 183.9999985 magnetization
augmentation part 6.1458897 magnetization
Broyden mixing:
rms(total) = 0.11011E-03 rms(broyden)= 0.11006E-03
rms(prec ) = 0.11899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7026
8.7874 6.5892 4.1250 2.5554 2.4324 2.4324 1.5167 1.5167 1.1592 1.1592
1.3551 1.3551 1.1992 1.1992 0.3396 0.3396 0.3378 0.8195 0.8195 0.8749
0.8749 0.9724 0.9724 0.8021 0.8021 0.8090 0.7637 0.7637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21205.90219345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41556383
PAW double counting = 18964.09931500 -18819.64128292
entropy T*S EENTRO = 0.05032063
eigenvalues EBANDS = -2132.84309872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35938274 eV
energy without entropy = -383.40970338 energy(sigma->0) = -383.37615629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8434696E-05 (-0.3910226E-07)
number of electron 183.9999985 magnetization
augmentation part 6.1458897 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14848.22028729
-Hartree energ DENC = -21205.90413247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41554017
PAW double counting = 18964.14063600 -18819.68258406
entropy T*S EENTRO = 0.05031651
eigenvalues EBANDS = -2132.84116020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35939118 eV
energy without entropy = -383.40970768 energy(sigma->0) = -383.37616335
--------------------------------------------------------------------------------------------------------
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 -57.5653 2 -57.4055 3 -57.9553 4 -57.6513 5 -57.5404
6 -58.0436 7 -93.0416 8 -93.5050 9 -93.0237 10 -92.7653
11 -92.7563 12 -93.1698 13 -93.5941 14 -93.1327 15 -92.8245
16 -92.7762 17 -79.3478 18 -79.6843 19 -80.4173 20 -80.2295
21 -79.5682 22 -79.8171 23 -80.5194 24 -80.3056 25 -71.9608
26 -72.2118 27 -72.2006 28 -71.9309 29 -72.1543 30 -72.3152
31 -41.6846 32 -41.5906 33 -43.3921 34 -41.2018 35 -41.1580
36 -41.2625 37 -41.7526 38 -41.7872 39 -41.7212 40 -44.7364
41 -44.6696 42 -39.7185 43 -39.7188 44 -39.7183 45 -39.7220
46 -39.7123 47 -39.7909 48 -42.9105 49 -42.9244 50 -42.8531
51 -42.9277 52 -41.8015 53 -41.7202 54 -43.5834 55 -41.4282
56 -41.4058 57 -41.4874 58 -41.8390 59 -41.8650 60 -41.8108
61 -44.8407 62 -44.7596 63 -39.9376 64 -39.8264 65 -39.8486
66 -39.8395 67 -39.7191 68 -39.7952 69 -42.8944 70 -42.8937
71 -43.0298 72 -43.0437
E-fermi : -5.1764 XC(G=0): -1.0251 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0829 2.00000
2 -24.9909 2.00000
3 -24.5348 2.00000
4 -24.4331 2.00000
5 -24.1866 2.00000
6 -24.0421 2.00000
7 -23.6732 2.00000
8 -23.5089 2.00000
9 -20.5407 2.00000
10 -20.5065 2.00000
11 -20.3262 2.00000
12 -20.3153 2.00000
13 -19.5407 2.00000
14 -19.5260 2.00000
15 -17.3339 2.00000
16 -17.2130 2.00000
17 -16.8558 2.00000
18 -16.6839 2.00000
19 -16.4421 2.00000
20 -16.2587 2.00000
21 -13.7317 2.00000
22 -13.5773 2.00000
23 -13.3877 2.00000
24 -13.2086 2.00000
25 -12.7978 2.00000
26 -12.7575 2.00000
27 -12.5808 2.00000
28 -12.4965 2.00000
29 -12.2772 2.00000
30 -12.1026 2.00000
31 -11.7196 2.00000
32 -11.5909 2.00000
33 -11.4382 2.00000
34 -11.3329 2.00000
35 -11.3000 2.00000
36 -11.2583 2.00000
37 -10.5702 2.00000
38 -10.5116 2.00000
39 -10.2797 2.00000
40 -10.1631 2.00000
41 -10.0436 2.00000
42 -9.9105 2.00000
43 -9.8769 2.00000
44 -9.7705 2.00000
45 -9.6634 2.00000
46 -9.6619 2.00000
47 -9.5521 2.00000
48 -9.5274 2.00000
49 -9.4299 2.00000
50 -9.3994 2.00000
51 -9.3169 2.00000
52 -9.2258 2.00000
53 -9.1509 2.00000
54 -9.0762 2.00000
55 -9.0633 2.00000
56 -8.9099 2.00000
57 -8.8356 2.00000
58 -8.6883 2.00000
59 -8.6356 2.00000
60 -8.6210 2.00000
61 -8.4886 2.00000
62 -8.4332 2.00000
63 -8.2088 2.00000
64 -8.1669 2.00000
65 -8.1308 2.00000
66 -8.0515 2.00000
67 -7.9087 2.00000
68 -7.9028 2.00000
69 -7.8668 2.00000
70 -7.7728 2.00000
71 -7.5391 2.00000
72 -7.4609 2.00000
73 -7.4521 2.00000
74 -7.3389 2.00000
75 -7.2069 2.00000
76 -7.1286 2.00000
77 -7.0564 2.00000
78 -7.0157 2.00000
79 -6.8891 2.00000
80 -6.8305 2.00000
81 -6.8031 2.00000
82 -6.7132 2.00000
83 -6.7061 2.00000
84 -6.5380 2.00000
85 -6.1122 2.00000
86 -6.0519 2.00000
87 -5.9204 2.00000
88 -5.8668 2.00001
89 -5.3913 2.06249
90 -5.3771 2.05104
91 -5.3411 1.99162
92 -5.3096 1.89484
93 -0.8347 -0.00000
94 -0.7537 -0.00000
95 -0.3834 -0.00000
96 -0.2933 -0.00000
97 -0.1921 -0.00000
98 -0.1080 -0.00000
99 -0.0369 -0.00000
100 0.0083 -0.00000
101 0.1593 0.00000
102 0.2573 0.00000
103 0.2790 0.00000
104 0.3455 0.00000
105 0.3899 0.00000
106 0.4105 0.00000
107 0.5232 0.00000
108 0.5510 0.00000
109 0.5736 0.00000
110 0.6213 0.00000
111 0.6613 0.00000
112 0.6766 0.00000
113 0.6900 0.00000
114 0.7127 0.00000
115 0.7581 0.00000
116 0.7936 0.00000
117 0.8106 0.00000
118 0.8260 0.00000
119 0.8482 0.00000
120 0.8687 0.00000
121 0.9145 0.00000
122 0.9245 0.00000
123 0.9551 0.00000
124 1.0594 0.00000
125 1.0829 0.00000
126 1.0838 0.00000
127 1.1015 0.00000
128 1.1303 0.00000
129 1.1595 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.101 0.203 -0.040 0.015 0.031 -0.006
-3.068 1.327 -0.076 -0.160 0.038 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -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 4913.67340 4303.34877 5631.18533 680.64093 -464.37253 1294.08093
Hartree 6878.52298 6436.91553 7890.46513 584.04942 -393.58674 1247.93550
E(xc) -723.93579 -724.31473 -724.09935 0.24598 -0.29505 -0.02870
Local -13782.41025-12729.76325-15490.37142 -1258.00339 836.69349 -2544.74005
n-local -65.30447 -62.43895 -64.34314 -0.25156 -0.19433 -1.80389
augment 10.89769 10.16670 10.05524 -0.34275 1.43735 -0.01456
Kinetic 2747.02897 2742.47746 2723.43111 -5.36423 20.51052 5.57051
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.7647146 -10.8457298 -10.9143626 0.9744028 0.1926999 0.9997402
in kB -1.5602919 -1.9307536 -1.9429716 0.1734629 0.0343044 0.1779735
external PRESSURE = -1.8113390 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+03 -.310E+02 -.107E+03 -.998E+02 0.296E+02 0.103E+03 -.118E+01 0.137E+01 0.328E+01 0.221E-04 -.347E-04 0.452E-04
0.600E+02 0.183E+03 0.279E+02 -.597E+02 -.180E+03 -.276E+02 -.318E+00 -.304E+01 -.275E+00 0.627E-04 -.407E-05 0.138E-04
0.156E+03 0.112E+03 0.250E+02 -.154E+03 -.109E+03 -.248E+02 -.165E+01 -.258E+01 -.244E+00 0.251E-04 0.232E-04 0.230E-04
-.137E+03 -.323E+02 -.104E+03 0.134E+03 0.326E+02 0.102E+03 0.258E+01 -.315E+00 0.257E+01 -.323E-04 0.165E-05 -.162E-04
0.608E+02 -.690E+02 -.105E+03 -.579E+02 0.686E+02 0.104E+03 -.295E+01 0.426E+00 0.963E+00 -.427E-06 0.188E-05 0.305E-04
0.513E+02 -.152E+03 -.629E+02 -.492E+02 0.151E+03 0.616E+02 -.218E+01 0.165E+01 0.123E+01 0.110E-05 -.919E-04 0.736E-04
0.871E+02 0.552E+02 -.736E+00 -.892E+02 -.570E+02 -.804E+00 0.211E+01 0.178E+01 0.153E+01 0.909E-04 -.255E-04 0.541E-04
0.119E+03 0.233E+02 -.214E+02 -.119E+03 -.261E+02 0.230E+02 0.126E+00 0.284E+01 -.167E+01 -.127E-04 0.715E-05 0.824E-04
-.169E+02 -.160E+03 0.258E+02 0.184E+02 0.162E+03 -.271E+02 -.157E+01 -.239E+01 0.131E+01 -.348E-04 -.103E-03 0.660E-04
-.404E+02 0.101E+03 0.778E+02 0.419E+02 -.101E+03 -.787E+02 -.150E+01 0.376E+00 0.760E+00 -.801E-04 -.430E-04 0.174E-04
0.217E+02 0.164E+03 -.792E+02 -.220E+02 -.166E+03 0.804E+02 0.224E+00 0.214E+01 -.122E+01 -.613E-04 0.108E-03 0.430E-04
-.477E+02 -.526E+02 -.452E+02 0.459E+02 0.555E+02 0.464E+02 0.178E+01 -.300E+01 -.112E+01 -.178E-05 0.193E-04 -.177E-04
-.433E+02 -.917E+02 -.551E+02 0.414E+02 0.913E+02 0.578E+02 0.189E+01 0.410E+00 -.267E+01 0.723E-04 -.455E-04 0.407E-04
-.214E+03 0.104E+03 0.514E+02 0.216E+03 -.106E+03 -.528E+02 -.196E+01 0.227E+01 0.150E+01 -.540E-04 -.976E-04 0.153E-04
0.483E+02 0.105E+03 0.901E+02 -.502E+02 -.105E+03 -.917E+02 0.191E+01 0.501E+00 0.176E+01 -.133E-03 0.301E-03 0.224E-03
0.689E+02 0.115E+03 -.104E+03 -.702E+02 -.115E+03 0.106E+03 0.138E+01 0.184E+00 -.183E+01 0.691E-04 0.185E-04 -.605E-04
-.812E+02 -.641E+02 0.263E+03 0.117E+03 0.612E+02 -.273E+03 -.359E+02 0.289E+01 0.105E+02 0.112E-03 -.653E-04 -.215E-04
0.821E+02 -.565E+02 -.104E+03 -.889E+02 0.537E+02 0.122E+03 0.684E+01 0.280E+01 -.177E+02 0.868E-04 -.113E-03 0.148E-03
0.680E+02 -.112E+03 0.243E+03 -.341E+02 0.103E+03 -.241E+03 -.338E+02 0.854E+01 -.175E+01 0.210E-04 -.748E-04 -.252E-04
0.237E+03 -.228E+03 -.521E+02 -.221E+03 0.261E+03 0.436E+02 -.158E+02 -.331E+02 0.853E+01 0.226E-04 0.202E-04 0.102E-03
-.384E+02 0.171E+02 0.296E+03 0.223E+02 -.457E+02 -.314E+03 0.161E+02 0.286E+02 0.180E+02 0.262E-04 -.225E-04 -.828E-04
-.218E+03 0.474E+02 -.818E+02 0.223E+03 -.462E+02 0.963E+02 -.496E+01 -.130E+01 -.145E+02 -.267E-04 -.245E-04 -.166E-04
-.898E+02 -.121E+03 0.252E+03 0.794E+02 0.880E+02 -.258E+03 0.104E+02 0.329E+02 0.560E+01 0.210E-04 -.106E-03 -.789E-04
-.312E+03 -.174E+03 -.275E+02 0.339E+03 0.160E+03 0.414E+01 -.264E+02 0.140E+02 0.233E+02 0.501E-04 -.175E-03 -.534E-04
0.368E+01 0.528E+02 -.969E+01 -.396E+01 -.543E+02 0.104E+02 0.280E+00 0.150E+01 -.757E+00 -.105E-03 -.436E-04 0.106E-03
0.101E+03 0.416E+02 -.205E+03 -.100E+03 -.569E+02 0.209E+03 -.107E+01 0.153E+02 -.327E+01 -.176E-04 0.102E-04 0.694E-05
0.305E+02 -.126E+03 0.824E+02 -.459E+02 0.128E+03 -.891E+02 0.154E+02 -.178E+01 0.677E+01 -.110E-04 -.227E-04 0.322E-05
-.475E+02 0.134E+03 0.733E+00 0.464E+02 -.134E+03 -.401E+00 0.108E+01 0.678E+00 -.489E+00 -.223E-04 -.636E-05 -.632E-04
-.739E+02 0.810E+02 -.213E+03 0.608E+02 -.863E+02 0.219E+03 0.131E+02 0.524E+01 -.556E+01 0.631E-04 0.363E-04 -.488E-04
-.758E+02 0.186E+03 0.102E+03 0.619E+02 -.187E+03 -.108E+03 0.139E+02 0.131E+01 0.604E+01 0.392E-04 0.168E-03 0.134E-03
0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.554E-05 0.559E-05 0.104E-04
0.982E+01 -.738E+02 -.427E+02 -.868E+01 0.787E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.321E-06 -.201E-04 0.143E-04
0.459E+02 -.467E+02 0.775E+02 -.521E+02 0.500E+02 -.814E+02 0.613E+01 -.338E+01 0.393E+01 0.411E-04 -.228E-04 0.788E-05
0.273E+02 0.633E+02 -.495E+02 -.280E+02 -.656E+02 0.543E+02 0.720E+00 0.230E+01 -.481E+01 0.188E-04 0.655E-05 -.147E-04
-.354E+02 0.601E+02 0.340E+02 0.401E+02 -.620E+02 -.359E+02 -.465E+01 0.190E+01 0.197E+01 -.695E-05 0.142E-06 0.133E-04
0.500E+02 0.583E+02 0.412E+02 -.539E+02 -.600E+02 -.445E+02 0.386E+01 0.171E+01 0.327E+01 0.316E-04 0.113E-06 0.124E-04
0.723E+02 0.143E+02 0.469E+02 -.762E+02 -.137E+02 -.505E+02 0.388E+01 -.556E+00 0.367E+01 -.159E-05 0.388E-05 -.748E-05
0.571E+02 0.405E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.876E-06 0.522E-05 0.222E-04
0.349E+01 0.677E+02 0.277E+02 -.242E+00 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.137E-04 -.176E-05 -.339E-05
0.649E+02 -.600E+02 0.934E+02 -.695E+02 0.639E+02 -.990E+02 0.458E+01 -.398E+01 0.566E+01 -.122E-04 0.263E-05 -.285E-04
0.114E+03 0.264E+00 -.450E+02 -.121E+03 -.213E+01 0.483E+02 0.735E+01 0.186E+01 -.336E+01 0.315E-04 0.771E-05 0.941E-05
-.102E+02 -.345E+02 0.494E+02 0.113E+02 0.354E+02 -.522E+02 -.104E+01 -.870E+00 0.287E+01 0.870E-05 -.849E-05 0.198E-05
0.979E+01 -.629E+02 -.276E+02 -.984E+01 0.654E+02 0.295E+02 0.536E-01 -.244E+01 -.190E+01 0.321E-05 -.161E-04 0.174E-04
-.951E+01 0.404E+02 -.905E+01 0.110E+02 -.423E+02 0.106E+02 -.150E+01 0.205E+01 -.162E+01 -.989E-05 -.708E-05 0.626E-05
-.473E+01 0.238E+02 0.578E+02 0.484E+01 -.246E+02 -.607E+02 -.178E+00 0.737E+00 0.298E+01 -.877E-05 -.280E-05 -.382E-05
0.273E+02 0.603E+02 -.187E+01 -.293E+02 -.624E+02 0.610E+00 0.194E+01 0.205E+01 0.127E+01 0.918E-05 0.166E-04 0.371E-05
-.150E+02 0.443E+02 -.327E+02 0.174E+02 -.457E+02 0.339E+02 -.248E+01 0.145E+01 -.122E+01 -.167E-04 0.189E-04 -.125E-04
0.870E+02 -.192E+02 -.263E+02 -.937E+02 0.215E+02 0.252E+02 0.674E+01 -.225E+01 0.115E+01 0.726E-04 -.199E-04 0.163E-04
-.178E+02 -.433E+02 -.792E+02 0.212E+02 0.475E+02 0.839E+02 -.339E+01 -.422E+01 -.471E+01 -.398E-04 -.378E-04 -.520E-04
-.410E+02 -.357E+02 0.680E+02 0.463E+02 0.376E+02 -.725E+02 -.532E+01 -.188E+01 0.443E+01 0.205E-04 0.989E-05 -.301E-04
0.690E+01 -.548E+02 -.601E+02 -.606E+01 0.580E+02 0.664E+02 -.966E+00 -.312E+01 -.641E+01 -.394E-05 0.913E-05 0.327E-04
-.213E+02 -.109E+02 -.862E+02 0.208E+02 0.110E+02 0.914E+02 0.652E+00 -.663E-01 -.522E+01 -.842E-05 0.839E-06 -.373E-05
-.953E+02 0.159E+02 -.768E+01 0.100E+03 -.177E+02 0.686E+01 -.492E+01 0.184E+01 0.851E+00 -.217E-04 0.275E-05 -.534E-05
-.381E+02 -.627E+02 0.761E+02 0.411E+02 0.695E+02 -.791E+02 -.305E+01 -.679E+01 0.297E+01 -.618E-06 -.148E-04 -.183E-04
0.121E+02 -.604E+01 -.839E+02 -.121E+02 0.513E+01 0.893E+02 0.148E+00 0.972E+00 -.532E+01 -.659E-05 -.235E-06 0.209E-04
0.332E+02 0.261E+02 0.138E+01 -.362E+02 -.301E+02 -.367E+01 0.297E+01 0.395E+01 0.239E+01 -.205E-05 -.473E-05 0.691E-05
0.387E+02 -.677E+02 -.105E+02 -.409E+02 0.722E+02 0.960E+01 0.225E+01 -.464E+01 0.958E+00 -.513E-05 -.270E-05 0.104E-04
0.106E+02 -.825E+02 0.140E+02 -.108E+02 0.874E+02 -.162E+02 0.169E+00 -.493E+01 0.213E+01 -.237E-05 -.344E-04 0.185E-04
0.357E+01 -.361E+02 -.736E+02 -.334E+01 0.367E+02 0.789E+02 -.230E+00 -.561E+00 -.532E+01 -.398E-05 -.181E-04 0.269E-04
0.614E+02 -.161E+02 -.321E+00 -.662E+02 0.137E+02 -.781E+00 0.475E+01 0.231E+01 0.110E+01 0.330E-05 -.185E-04 0.145E-04
-.358E+02 -.895E+02 0.870E+02 0.378E+02 0.958E+02 -.921E+02 -.201E+01 -.629E+01 0.504E+01 0.805E-05 -.103E-04 -.340E-04
-.379E+02 -.906E+02 -.712E+02 0.383E+02 0.967E+02 0.770E+02 -.339E+00 -.606E+01 -.571E+01 -.244E-06 -.802E-04 -.396E-04
-.480E+02 0.153E+02 0.518E+02 0.487E+02 -.155E+02 -.548E+02 -.727E+00 0.146E+00 0.299E+01 0.878E-05 0.688E-05 -.488E-05
-.727E+02 0.259E+02 -.192E+02 0.751E+02 -.267E+02 0.209E+02 -.243E+01 0.825E+00 -.171E+01 0.508E-05 -.107E-04 0.516E-05
0.361E+02 0.459E+02 0.553E+00 -.388E+02 -.472E+02 0.442E+00 0.264E+01 0.134E+01 -.993E+00 -.238E-04 0.200E-04 0.208E-04
0.548E+01 0.249E+01 0.537E+02 -.602E+01 -.682E+00 -.562E+02 0.542E+00 -.180E+01 0.249E+01 -.105E-04 0.280E-04 0.135E-04
0.338E+02 -.135E+01 -.302E+02 -.361E+02 0.336E+01 0.304E+02 0.231E+01 -.202E+01 -.215E+00 -.534E-05 0.682E-05 -.131E-05
0.170E+02 0.586E+02 -.256E+02 -.181E+02 -.615E+02 0.260E+02 0.110E+01 0.286E+01 -.402E+00 0.664E-06 0.311E-05 -.138E-04
-.295E+02 -.574E+02 -.562E+02 0.308E+02 0.642E+02 0.579E+02 -.129E+01 -.683E+01 -.170E+01 -.358E-05 -.115E-04 -.135E-04
-.767E+02 0.576E+02 -.456E+02 0.823E+02 -.617E+02 0.470E+02 -.563E+01 0.413E+01 -.151E+01 -.980E-05 0.168E-04 -.249E-04
-.712E+02 0.120E+02 0.650E+02 0.763E+02 -.104E+02 -.698E+02 -.516E+01 -.155E+01 0.477E+01 0.136E-03 0.699E-04 -.950E-04
-.359E+02 0.837E+02 -.328E+02 0.378E+02 -.891E+02 0.372E+02 -.195E+01 0.539E+01 -.432E+01 0.498E-04 -.984E-04 0.128E-03
-----------------------------------------------------------------------------------------------
0.371E+02 -.572E+02 -.323E+02 0.725E-12 -.711E-13 0.391E-12 -.371E+02 0.572E+02 0.323E+02 0.455E-03 -.584E-03 0.773E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.47018 10.53542 4.90331 -0.005473 -0.001740 -0.007164
8.02935 7.93169 4.17291 0.002218 -0.008760 0.003804
4.12223 9.11045 3.42239 0.006489 0.003286 -0.001991
19.35771 12.78850 7.28524 0.062501 -0.000181 0.017089
16.50250 11.63954 7.36396 -0.042552 0.081401 -0.035125
17.83786 15.52297 7.28297 -0.000488 -0.008465 -0.000847
8.08759 9.79535 4.27648 -0.023248 -0.006957 -0.011179
5.06948 10.70438 3.68916 -0.010579 -0.002423 -0.001849
10.82892 10.78229 5.41665 -0.006784 -0.009927 0.001627
13.47805 9.48017 5.40103 -0.016906 -0.011775 -0.112867
11.25812 8.43440 7.28900 0.006717 0.015938 0.003551
18.18431 11.51348 6.58289 -0.024909 -0.026010 0.001116
19.26748 14.51704 6.61111 0.026377 -0.006818 -0.009549
19.06197 8.44804 6.51197 0.028126 0.047303 0.078022
17.11474 6.42144 5.45590 0.033169 0.056067 0.084610
16.95773 7.34067 8.38011 0.033759 0.039921 0.111535
8.46444 10.45330 2.80759 -0.006647 -0.005316 -0.019875
9.28411 10.20483 5.33993 -0.002030 0.023468 0.019189
5.80444 11.22501 2.27646 -0.010069 0.012524 -0.011040
4.00801 11.92477 4.09512 -0.028289 -0.004131 0.014699
18.06768 11.67438 4.93611 -0.013548 0.018215 0.079311
18.75187 10.00824 6.93039 0.067332 -0.005582 -0.009965
19.14195 14.29631 4.95421 0.010637 0.005400 0.010591
20.69323 15.34470 6.84793 0.019197 0.021248 -0.031321
11.86088 9.51571 6.04343 -0.003143 0.003825 -0.049525
10.38560 9.19318 8.56934 0.022879 -0.013077 -0.006682
14.06151 11.10761 5.43736 -0.067861 -0.039968 -0.000047
17.70131 7.40932 6.78900 -0.026630 -0.071380 -0.156859
18.01917 7.71710 9.68177 0.057807 0.006354 0.037279
18.16337 5.16766 4.89454 -0.012181 0.008186 0.008606
6.12152 9.96355 5.78049 0.001032 0.000834 0.001841
6.70564 11.55225 5.26526 0.001583 -0.000644 -0.003829
7.69999 10.86001 2.34774 0.005616 -0.005503 0.000751
7.87405 7.47107 5.16007 -0.001267 -0.000549 0.001725
8.98068 7.55047 3.77125 -0.002489 -0.000637 0.001825
7.22577 7.59090 3.50224 -0.000230 -0.002271 -0.000241
3.32652 9.23538 2.67194 0.001199 0.000066 -0.000741
3.65612 8.75686 4.35581 0.000197 0.002860 -0.004501
4.79394 8.31366 3.06868 -0.006382 -0.003271 -0.001814
5.24808 11.68441 1.62734 0.005597 -0.004858 0.010107
3.15589 11.67803 4.48605 0.021059 -0.004875 -0.006519
11.32195 11.17975 4.06965 -0.020194 -0.002890 -0.005098
10.79861 11.95765 6.33549 0.000275 -0.005973 -0.002618
14.22721 8.45986 6.20918 -0.003238 0.069503 -0.047651
13.56352 9.11563 3.95369 -0.062876 -0.087069 0.024009
10.31743 7.45292 6.68161 -0.029261 -0.035392 0.010168
12.44764 7.75269 7.87280 -0.011647 0.001470 0.002906
9.43844 9.52375 8.40085 -0.013499 0.007739 0.005734
10.86719 9.80322 9.22652 -0.013332 -0.001199 -0.003859
14.82781 11.36623 4.81659 -0.018665 0.005993 -0.068566
14.20887 11.53854 6.34827 -0.119854 0.064553 -0.075978
19.21420 12.81103 8.37914 0.056975 0.015098 0.000719
20.37731 12.41319 7.10019 0.106406 0.051798 0.026041
18.44745 12.51325 4.59697 -0.028300 -0.014448 0.013263
16.48557 11.45045 8.44510 0.119125 0.061884 0.064444
15.90323 10.85497 6.88601 -0.064793 -0.026760 0.094318
16.02902 12.61832 7.15872 0.069634 -0.163080 0.074798
17.81511 16.53146 6.84243 0.001333 0.006759 -0.005152
17.89981 15.63386 8.37713 0.006328 -0.000593 -0.002818
16.87490 15.04127 7.05637 -0.000472 -0.002591 -0.002931
19.37747 15.04614 4.38544 0.002787 0.004748 -0.014607
20.70372 16.04368 7.51774 0.004704 0.040847 0.029070
19.40646 8.35181 5.06215 0.002790 -0.016108 -0.030657
20.23833 8.04570 7.33641 0.000442 -0.016690 -0.015491
15.86237 5.78495 5.95128 -0.012623 -0.011035 0.001819
16.86966 7.28145 4.26547 -0.001220 0.009541 -0.013766
15.84462 8.33007 8.48357 0.000043 -0.011291 -0.001952
16.44462 5.95258 8.55964 -0.006960 -0.018139 -0.007414
18.21224 8.68988 9.91255 -0.012634 -0.069536 -0.017999
18.82919 7.13349 9.88503 -0.061139 0.051670 -0.017996
18.90244 5.39117 4.23258 0.008584 -0.001474 -0.012360
18.44994 4.41258 5.51341 -0.000504 -0.009111 -0.004130
-----------------------------------------------------------------------------------
total drift: -0.021706 -0.032735 -0.012594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3593911776 eV
energy without entropy= -383.4097076846 energy(sigma->0) = -383.37616335
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.499 0.013 2.185
5 0.674 1.512 0.017 2.202
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.334 1.962
8 0.672 0.958 0.318 1.948
9 0.678 0.960 0.266 1.904
10 0.680 0.985 0.238 1.903
11 0.679 0.982 0.235 1.897
12 0.667 0.967 0.339 1.973
13 0.672 0.960 0.319 1.951
14 0.674 0.966 0.275 1.915
15 0.679 0.980 0.235 1.893
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
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 2.978 0.004 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.196 0.006 3.176
26 0.963 2.234 0.014 3.212
27 0.970 2.229 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.239 0.014 3.214
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.161 0.002 0.000 0.163
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 742.459
User time (sec): 652.392
System time (sec): 90.067
Elapsed time (sec): 742.283
Maximum memory used (kb): 1305752.
Average memory used (kb): N/A
Minor page faults: 384002
Major page faults: 0
Voluntary context switches: 14299