iterations/neb0_image06_iter4_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 2024.09.28 23:05:58
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.215 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.267 0.397 0.278- 34 1.10 36 1.10 35 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- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.549 0.581 0.488- 55 1.09 56 1.10 57 1.11 12 1.86
6 0.595 0.776 0.486- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.450 0.475 0.361- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.375 0.422 0.485- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.605 0.575 0.438- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.636 0.422 0.434- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.73 28 1.75
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 0.151- 40 0.97 8 1.68
20 0.133 0.596 0.272- 41 0.97 8 1.67
21 0.603 0.583 0.328- 54 0.98 12 1.66
22 0.625 0.500 0.462- 12 1.65 14 1.65
23 0.638 0.715 0.331- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.396 0.476 0.402- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.72
27 0.471 0.554 0.367- 51 1.02 50 1.02 10 1.72
28 0.590 0.370 0.453- 14 1.73 16 1.75 15 1.76
29 0.601 0.386 0.646- 70 1.02 69 1.02 16 1.73
30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.72
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.256 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.204- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.422 0.414- 10 1.50
45 0.452 0.457 0.265- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.314 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.495 0.569 0.322- 27 1.02
51 0.477 0.577 0.427- 27 1.02
52 0.641 0.641 0.559- 4 1.10
53 0.679 0.620 0.474- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.548 0.571 0.559- 5 1.09
56 0.527 0.544 0.456- 5 1.10
57 0.534 0.631 0.476- 5 1.11
58 0.594 0.827 0.457- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.502- 24 0.97
63 0.647 0.417 0.338- 14 1.49
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.563 0.364 0.285- 15 1.49
67 0.528 0.416 0.565- 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 0.283- 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)
0.215429470 0.526805040 0.326598570
0.267401420 0.396642850 0.277742900
0.137195690 0.455591450 0.227847500
0.644770670 0.638984750 0.486059700
0.548553070 0.581250240 0.487902110
0.594821860 0.776115970 0.485943110
0.269377770 0.489830210 0.284773120
0.168732210 0.535304920 0.245609060
0.360846190 0.539002580 0.360845640
0.449791170 0.474568290 0.361345460
0.375146330 0.421977200 0.485348510
0.605317870 0.575192640 0.438380410
0.642417780 0.725658630 0.441249700
0.635542320 0.422477120 0.434468150
0.570750640 0.320983120 0.364091900
0.565424230 0.367030070 0.558704700
0.281984970 0.523012420 0.186995120
0.309333820 0.510118370 0.355745300
0.193236550 0.561136410 0.151330440
0.133382480 0.596448080 0.272486260
0.602946820 0.583425610 0.328478150
0.624954550 0.500482770 0.462460340
0.638090240 0.714887810 0.330757850
0.690005450 0.766997430 0.456914780
0.395614090 0.476107500 0.402436740
0.346076260 0.459719480 0.570647890
0.471399490 0.554118380 0.367121990
0.590282580 0.370446820 0.452948390
0.600877590 0.385846660 0.646208640
0.605696560 0.258497040 0.326893050
0.203822540 0.498203290 0.385088430
0.223259380 0.577631770 0.350790260
0.256427390 0.543029360 0.156260400
0.262248740 0.373689290 0.343614670
0.299128950 0.377644510 0.250959150
0.240629320 0.379537490 0.233044730
0.110681130 0.461761730 0.177800330
0.121668650 0.437829820 0.290029360
0.159612830 0.415790210 0.204226210
0.174756680 0.584221100 0.108103790
0.105013640 0.584103710 0.298574230
0.377213290 0.558999430 0.270922300
0.359691300 0.597877410 0.421888970
0.474042470 0.422197640 0.414227380
0.452134390 0.457227070 0.264834170
0.343702140 0.372743940 0.444990550
0.414658380 0.387670220 0.524553310
0.314452650 0.476207050 0.559723680
0.362076470 0.490102580 0.614659930
0.494843960 0.569258730 0.321762650
0.477406330 0.576516110 0.427125910
0.640619540 0.640547650 0.559172130
0.678823320 0.620211120 0.473643580
0.615310040 0.625840920 0.306700290
0.548416170 0.571415370 0.559461490
0.526712870 0.544317050 0.455975890
0.533787340 0.631331500 0.476427510
0.594066860 0.826532570 0.456574880
0.596879360 0.781624030 0.558892610
0.562749090 0.751938250 0.470754290
0.646126500 0.752296160 0.292815850
0.690366880 0.802054030 0.501522730
0.647128400 0.417499060 0.337823790
0.674766630 0.402180970 0.489365790
0.528921510 0.289148960 0.397054770
0.562526080 0.364030400 0.284580720
0.528420080 0.416443810 0.565448050
0.548379070 0.297651290 0.570934170
0.607364090 0.434429530 0.661119990
0.627820120 0.356684860 0.659259060
0.630345530 0.269519140 0.282652120
0.615277630 0.220703940 0.368112500
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)
0.21542947 0.52680504 0.32659857
0.26740142 0.39664285 0.27774290
0.13719569 0.45559145 0.22784750
0.64477067 0.63898475 0.48605970
0.54855307 0.58125024 0.48790211
0.59482186 0.77611597 0.48594311
0.26937777 0.48983021 0.28477312
0.16873221 0.53530492 0.24560906
0.36084619 0.53900258 0.36084564
0.44979117 0.47456829 0.36134546
0.37514633 0.42197720 0.48534851
0.60531787 0.57519264 0.43838041
0.64241778 0.72565863 0.44124970
0.63554232 0.42247712 0.43446815
0.57075064 0.32098312 0.36409190
0.56542423 0.36703007 0.55870470
0.28198497 0.52301242 0.18699512
0.30933382 0.51011837 0.35574530
0.19323655 0.56113641 0.15133044
0.13338248 0.59644808 0.27248626
0.60294682 0.58342561 0.32847815
0.62495455 0.50048277 0.46246034
0.63809024 0.71488781 0.33075785
0.69000545 0.76699743 0.45691478
0.39561409 0.47610750 0.40243674
0.34607626 0.45971948 0.57064789
0.47139949 0.55411838 0.36712199
0.59028258 0.37044682 0.45294839
0.60087759 0.38584666 0.64620864
0.60569656 0.25849704 0.32689305
0.20382254 0.49820329 0.38508843
0.22325938 0.57763177 0.35079026
0.25642739 0.54302936 0.15626040
0.26224874 0.37368929 0.34361467
0.29912895 0.37764451 0.25095915
0.24062932 0.37953749 0.23304473
0.11068113 0.46176173 0.17780033
0.12166865 0.43782982 0.29002936
0.15961283 0.41579021 0.20422621
0.17475668 0.58422110 0.10810379
0.10501364 0.58410371 0.29857423
0.37721329 0.55899943 0.27092230
0.35969130 0.59787741 0.42188897
0.47404247 0.42219764 0.41422738
0.45213439 0.45722707 0.26483417
0.34370214 0.37274394 0.44499055
0.41465838 0.38767022 0.52455331
0.31445265 0.47620705 0.55972368
0.36207647 0.49010258 0.61465993
0.49484396 0.56925873 0.32176265
0.47740633 0.57651611 0.42712591
0.64061954 0.64054765 0.55917213
0.67882332 0.62021112 0.47364358
0.61531004 0.62584092 0.30670029
0.54841617 0.57141537 0.55946149
0.52671287 0.54431705 0.45597589
0.53378734 0.63133150 0.47642751
0.59406686 0.82653257 0.45657488
0.59687936 0.78162403 0.55889261
0.56274909 0.75193825 0.47075429
0.64612650 0.75229616 0.29281585
0.69036688 0.80205403 0.50152273
0.64712840 0.41749906 0.33782379
0.67476663 0.40218097 0.48936579
0.52892151 0.28914896 0.39705477
0.56252608 0.36403040 0.28458072
0.52842008 0.41644381 0.56544805
0.54837907 0.29765129 0.57093417
0.60736409 0.43442953 0.66111999
0.62782012 0.35668486 0.65925906
0.63034553 0.26951914 0.28265212
0.61527763 0.22070394 0.36811250
position of ions in cartesian coordinates (Angst):
6.46288410 10.53610080 4.89897855
8.02204260 7.93285700 4.16614350
4.11587070 9.11182900 3.41771250
19.34312010 12.77969500 7.29089550
16.45659210 11.62500480 7.31853165
17.84465580 15.52231940 7.28914665
8.08133310 9.79660420 4.27159680
5.06196630 10.70609840 3.68413590
10.82538570 10.78005160 5.41268460
13.49373510 9.49136580 5.42018190
11.25438990 8.43954400 7.28022765
18.15953610 11.50385280 6.57570615
19.27253340 14.51317260 6.61874550
19.06626960 8.44954240 6.51702225
17.12251920 6.41966240 5.46137850
16.96272690 7.34060140 8.38057050
8.45954910 10.46024840 2.80492680
9.28001460 10.20236740 5.33617950
5.79709650 11.22272820 2.26995660
4.00147440 11.92896160 4.08729390
18.08840460 11.66851220 4.92717225
18.74863650 10.00965540 6.93690510
19.14270720 14.29775620 4.96136775
20.70016350 15.33994860 6.85372170
11.86842270 9.52215000 6.03655110
10.38228780 9.19438960 8.55971835
14.14198470 11.08236760 5.50682985
17.70847740 7.40893640 6.79422585
18.02632770 7.71693320 9.69312960
18.17089680 5.16994080 4.90339575
6.11467620 9.96406580 5.77632645
6.69778140 11.55263540 5.26185390
7.69282170 10.86058720 2.34390600
7.86746220 7.47378580 5.15422005
8.97386850 7.55289020 3.76438725
7.21887960 7.59074980 3.49567095
3.32043390 9.23523460 2.66700495
3.65005950 8.75659640 4.35044040
4.78838490 8.31580420 3.06339315
5.24270040 11.68442200 1.62155685
3.15040920 11.68207420 4.47861345
11.31639870 11.17998860 4.06383450
10.79073900 11.95754820 6.32833455
14.22127410 8.44395280 6.21341070
13.56403170 9.14454140 3.97251255
10.31106420 7.45487880 6.67485825
12.43975140 7.75340440 7.86829965
9.43357950 9.52414100 8.39585520
10.86229410 9.80205160 9.21989895
14.84531880 11.38517460 4.82643975
14.32218990 11.53032220 6.40688865
19.21858620 12.81095300 8.38758195
20.36469960 12.40422240 7.10465370
18.45930120 12.51681840 4.60050435
16.45248510 11.42830740 8.39192235
15.80138610 10.88634100 6.83963835
16.01362020 12.62663000 7.14641265
17.82200580 16.53065140 6.84862320
17.90638080 15.63248060 8.38338915
16.88247270 15.03876500 7.06131435
19.38379500 15.04592320 4.39223775
20.71100640 16.04108060 7.52284095
19.41385200 8.34998120 5.06735685
20.24299890 8.04361940 7.34048685
15.86764530 5.78297920 5.95582155
16.87578240 7.28060800 4.26871080
15.85260240 8.32887620 8.48172075
16.45137210 5.95302580 8.56401255
18.22092270 8.68859060 9.91679985
18.83460360 7.13369720 9.88888590
18.91036590 5.39038280 4.23978180
18.45832890 4.41407880 5.52168750
--------------------------------------------------------------------------------------------------------
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 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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 2388
Maximum index for augmentation-charges 1425 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450939E+04 (-0.4422094E+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 = 14855.82557383
-Hartree energ DENC = -20372.48169009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25338345
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00775628
eigenvalues EBANDS = -1102.50062631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.93883677 eV
energy without entropy = 1450.94659305 energy(sigma->0) = 1450.94142220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223063E+04 (-0.1147128E+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 = 14855.82557383
-Hartree energ DENC = -20372.48169009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25338345
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05464603
eigenvalues EBANDS = -2325.62625865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.87560675 eV
energy without entropy = 227.82096071 energy(sigma->0) = 227.85739140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5930120E+03 (-0.5897103E+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 = 14855.82557383
-Hartree energ DENC = -20372.48169009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25338345
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03256372
eigenvalues EBANDS = -2918.61619263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.13640955 eV
energy without entropy = -365.16897327 energy(sigma->0) = -365.14726412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6790717E+02 (-0.6764975E+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 = 14855.82557383
-Hartree energ DENC = -20372.48169009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25338345
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03973687
eigenvalues EBANDS = -2986.53053939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.04358315 eV
energy without entropy = -433.08332003 energy(sigma->0) = -433.05682878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1484174E+01 (-0.1481780E+01)
number of electron 184.0000045 magnetization
augmentation part 8.2858577 magnetization
Broyden mixing:
rms(total) = 0.42613E+01 rms(broyden)= 0.42588E+01
rms(prec ) = 0.44209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -20372.48169009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25338345
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04004425
eigenvalues EBANDS = -2988.01502110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52775748 eV
energy without entropy = -434.56780173 energy(sigma->0) = -434.54110557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4576045E+02 (-0.1480925E+02)
number of electron 184.0000031 magnetization
augmentation part 6.3902190 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01
rms(prec ) = 0.21185E+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 = 14855.82557383
-Hartree energ DENC = -20800.38661161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.47872412
PAW double counting = 10124.68278296 -9979.19070921
entropy T*S EENTRO = 0.05313172
eigenvalues EBANDS = -2534.47190110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.76730368 eV
energy without entropy = -388.82043541 energy(sigma->0) = -388.78501426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3431726E+01 (-0.1335981E+01)
number of electron 184.0000032 magnetization
augmentation part 6.0998776 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
1.2853 1.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -20943.15150868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.62567882
PAW double counting = 15020.70671133 -14875.93411844
entropy T*S EENTRO = 0.03880453
eigenvalues EBANDS = -2395.68842504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.33557806 eV
energy without entropy = -385.37438258 energy(sigma->0) = -385.34851290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1440756E+01 (-0.2562779E+00)
number of electron 184.0000033 magnetization
augmentation part 6.1959122 magnetization
Broyden mixing:
rms(total) = 0.43766E+00 rms(broyden)= 0.43759E+00
rms(prec ) = 0.45665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
2.2495 1.0684 1.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21016.85750465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.59027675
PAW double counting = 17242.10100836 -17097.54185697
entropy T*S EENTRO = 0.03924223
eigenvalues EBANDS = -2324.29326695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89482180 eV
energy without entropy = -383.93406404 energy(sigma->0) = -383.90790255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5506100E+00 (-0.8636023E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1679427 magnetization
Broyden mixing:
rms(total) = 0.12654E+00 rms(broyden)= 0.12642E+00
rms(prec ) = 0.14579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
2.2696 1.1656 0.9607 0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21098.79134830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.69003496
PAW double counting = 18920.28533515 -18776.03183724
entropy T*S EENTRO = 0.02876531
eigenvalues EBANDS = -2245.59244108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34421178 eV
energy without entropy = -383.37297709 energy(sigma->0) = -383.35380022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8295766E-01 (-0.2559705E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1604360 magnetization
Broyden mixing:
rms(total) = 0.95685E-01 rms(broyden)= 0.95504E-01
rms(prec ) = 0.11248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
2.2988 1.1702 0.9231 0.8335 0.8335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21118.49223253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20123245
PAW double counting = 18993.95790274 -18849.67215254
entropy T*S EENTRO = 0.05413085
eigenvalues EBANDS = -2226.37741451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26125412 eV
energy without entropy = -383.31538497 energy(sigma->0) = -383.27929773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1773972E-01 (-0.1771650E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1539754 magnetization
Broyden mixing:
rms(total) = 0.85197E-01 rms(broyden)= 0.85007E-01
rms(prec ) = 0.10238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
2.2183 1.4534 1.1064 1.1064 0.8649 0.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21128.19716586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43072702
PAW double counting = 19023.08532591 -18878.77766827
entropy T*S EENTRO = 0.05048357
eigenvalues EBANDS = -2216.90249620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24351440 eV
energy without entropy = -383.29399797 energy(sigma->0) = -383.26034226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1508218E-01 (-0.2310120E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1572757 magnetization
Broyden mixing:
rms(total) = 0.93706E-01 rms(broyden)= 0.93461E-01
rms(prec ) = 0.10692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
2.0974 1.8130 1.0626 1.0626 0.7035 0.7035 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21143.56315104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65900154
PAW double counting = 19002.01566283 -18857.65042119
entropy T*S EENTRO = 0.05448247
eigenvalues EBANDS = -2201.81128627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22843222 eV
energy without entropy = -383.28291470 energy(sigma->0) = -383.24659305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1779817E-01 (-0.2764464E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1549837 magnetization
Broyden mixing:
rms(total) = 0.62956E-01 rms(broyden)= 0.62706E-01
rms(prec ) = 0.75284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
2.1249 2.1249 1.0882 1.0882 0.7630 0.7630 0.3804 0.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21149.94115076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77168791
PAW double counting = 18995.40197598 -18851.02256866
entropy T*S EENTRO = 0.05180530
eigenvalues EBANDS = -2195.53966324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21063406 eV
energy without entropy = -383.26243935 energy(sigma->0) = -383.22790249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9224700E-02 (-0.1194974E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1543885 magnetization
Broyden mixing:
rms(total) = 0.44309E-01 rms(broyden)= 0.44223E-01
rms(prec ) = 0.55454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
2.6015 2.6015 1.0699 1.0699 0.8498 0.8498 0.5702 0.4507 0.3728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21160.50611919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94399911
PAW double counting = 18991.96292069 -18847.55990573
entropy T*S EENTRO = 0.05301287
eigenvalues EBANDS = -2185.16259653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20140936 eV
energy without entropy = -383.25442222 energy(sigma->0) = -383.21908031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.6454388E-02 (-0.1675321E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1503567 magnetization
Broyden mixing:
rms(total) = 0.25553E-01 rms(broyden)= 0.25361E-01
rms(prec ) = 0.33311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
3.0347 2.5173 1.0755 1.0755 1.0175 0.8488 0.8488 0.4587 0.4587 0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21179.87659287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24341466
PAW double counting = 18975.55747199 -18831.11698711
entropy T*S EENTRO = 0.04910039
eigenvalues EBANDS = -2166.11864144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19495497 eV
energy without entropy = -383.24405536 energy(sigma->0) = -383.21132176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4279357E-02 (-0.8284024E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1491518 magnetization
Broyden mixing:
rms(total) = 0.14397E-01 rms(broyden)= 0.14364E-01
rms(prec ) = 0.20899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
3.2495 2.5009 1.1370 1.1370 0.8793 0.8793 0.9841 0.8076 0.4685 0.4685
0.3297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21187.89803020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33450988
PAW double counting = 18963.30628810 -18818.85822562
entropy T*S EENTRO = 0.05026643
eigenvalues EBANDS = -2158.20132233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19923432 eV
energy without entropy = -383.24950075 energy(sigma->0) = -383.21598980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8224554E-02 (-0.2949525E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1486447 magnetization
Broyden mixing:
rms(total) = 0.15178E-01 rms(broyden)= 0.15153E-01
rms(prec ) = 0.19911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
4.2142 2.4945 1.7442 1.2073 1.0793 1.0793 0.8753 0.8753 0.7426 0.4509
0.4509 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21194.34082799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37632255
PAW double counting = 18949.48474408 -18805.03094903
entropy T*S EENTRO = 0.04972816
eigenvalues EBANDS = -2151.81375608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20745888 eV
energy without entropy = -383.25718704 energy(sigma->0) = -383.22403493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1226685E-01 (-0.5103628E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1481724 magnetization
Broyden mixing:
rms(total) = 0.12437E-01 rms(broyden)= 0.12399E-01
rms(prec ) = 0.14432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
4.9555 2.5832 2.3364 1.0514 1.0514 0.9500 0.9500 0.7915 0.7915 0.6832
0.4497 0.4497 0.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21205.41282048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44918925
PAW double counting = 18930.84364321 -18786.38357132
entropy T*S EENTRO = 0.05056063
eigenvalues EBANDS = -2140.83400645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21972573 eV
energy without entropy = -383.27028636 energy(sigma->0) = -383.23657927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6110411E-02 (-0.1956738E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1486881 magnetization
Broyden mixing:
rms(total) = 0.82686E-02 rms(broyden)= 0.82335E-02
rms(prec ) = 0.94580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3075
5.0589 2.5926 2.4153 1.0811 1.0008 1.0008 0.8540 0.8540 0.8803 0.8803
0.4518 0.4518 0.3269 0.4560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21208.69876319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46245800
PAW double counting = 18928.65204648 -18784.19315848
entropy T*S EENTRO = 0.05046460
eigenvalues EBANDS = -2137.56616296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22583614 eV
energy without entropy = -383.27630074 energy(sigma->0) = -383.24265767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5140014E-02 (-0.6556989E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1482854 magnetization
Broyden mixing:
rms(total) = 0.54949E-02 rms(broyden)= 0.54897E-02
rms(prec ) = 0.65378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
5.3949 2.5916 2.5140 1.1560 1.1560 1.0960 0.9969 0.9969 0.9035 0.7325
0.7325 0.5794 0.4514 0.4514 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21209.64355278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46176666
PAW double counting = 18934.00215882 -18789.54506997
entropy T*S EENTRO = 0.05020221
eigenvalues EBANDS = -2136.62376053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23097616 eV
energy without entropy = -383.28117837 energy(sigma->0) = -383.24771023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6137348E-02 (-0.4551015E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1480385 magnetization
Broyden mixing:
rms(total) = 0.41040E-02 rms(broyden)= 0.40953E-02
rms(prec ) = 0.49717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
6.3307 2.9061 2.3590 1.6943 1.1978 1.1978 0.9648 0.9648 0.8320 0.8320
0.7945 0.7945 0.6073 0.4505 0.4505 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21210.98573204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46058333
PAW double counting = 18940.81945363 -18796.36227133
entropy T*S EENTRO = 0.05035372
eigenvalues EBANDS = -2135.28678023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23711350 eV
energy without entropy = -383.28746722 energy(sigma->0) = -383.25389808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5408066E-02 (-0.2693476E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1479886 magnetization
Broyden mixing:
rms(total) = 0.24231E-02 rms(broyden)= 0.24222E-02
rms(prec ) = 0.29357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
6.7756 3.1178 2.3753 1.9808 1.1078 1.1078 1.1332 1.1332 0.9462 0.9462
0.7683 0.7683 0.7116 0.6202 0.4508 0.4508 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21212.15453430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45360390
PAW double counting = 18943.31194283 -18798.85290188
entropy T*S EENTRO = 0.05030569
eigenvalues EBANDS = -2134.11821723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24252157 eV
energy without entropy = -383.29282726 energy(sigma->0) = -383.25929014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2793901E-02 (-0.1492548E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1480552 magnetization
Broyden mixing:
rms(total) = 0.14079E-02 rms(broyden)= 0.14050E-02
rms(prec ) = 0.17834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4962
7.2671 3.4210 2.2582 2.2582 1.2457 1.2457 1.1380 1.1380 0.9763 0.9763
0.8097 0.8097 0.7824 0.7824 0.4507 0.4507 0.3269 0.5953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21212.50007912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44901937
PAW double counting = 18944.36589637 -18799.90624822
entropy T*S EENTRO = 0.05026759
eigenvalues EBANDS = -2133.77145089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24531547 eV
energy without entropy = -383.29558306 energy(sigma->0) = -383.26207133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1792586E-02 (-0.5562002E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1479693 magnetization
Broyden mixing:
rms(total) = 0.94710E-03 rms(broyden)= 0.94664E-03
rms(prec ) = 0.12171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
7.7234 4.1251 2.4615 2.4615 1.2963 1.2963 1.2167 1.2167 0.9693 0.9693
0.9228 0.9228 0.9220 0.7711 0.7711 0.4507 0.4507 0.3269 0.5971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21212.67316996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44577617
PAW double counting = 18944.88020170 -18800.42070037
entropy T*S EENTRO = 0.05025498
eigenvalues EBANDS = -2133.59674999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24710806 eV
energy without entropy = -383.29736303 energy(sigma->0) = -383.26385972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1498365E-02 (-0.7820701E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1479576 magnetization
Broyden mixing:
rms(total) = 0.54044E-03 rms(broyden)= 0.53937E-03
rms(prec ) = 0.68411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6066
7.9964 4.6818 2.5049 2.5049 1.4176 1.4176 1.1784 1.1784 1.2156 1.0360
1.0360 0.8841 0.8841 0.8296 0.7695 0.7695 0.4507 0.4507 0.3269 0.5985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21212.77887304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44239260
PAW double counting = 18945.16434589 -18800.70467757
entropy T*S EENTRO = 0.05028350
eigenvalues EBANDS = -2133.48935723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24860642 eV
energy without entropy = -383.29888993 energy(sigma->0) = -383.26536759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4784441E-03 (-0.1658967E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1479605 magnetization
Broyden mixing:
rms(total) = 0.64849E-03 rms(broyden)= 0.64692E-03
rms(prec ) = 0.74926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
8.3170 5.0477 2.6944 2.6944 1.7640 1.2698 1.2698 1.2957 1.1629 1.1629
1.0419 0.9390 0.9390 0.8663 0.8663 0.7708 0.7708 0.4507 0.4507 0.3269
0.5989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21212.80789091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44141882
PAW double counting = 18944.84583502 -18800.38625138
entropy T*S EENTRO = 0.05026983
eigenvalues EBANDS = -2133.45974566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24908487 eV
energy without entropy = -383.29935469 energy(sigma->0) = -383.26584147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3333232E-03 (-0.1192700E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1479706 magnetization
Broyden mixing:
rms(total) = 0.57161E-03 rms(broyden)= 0.57122E-03
rms(prec ) = 0.63455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
8.4438 5.3246 2.9804 2.5439 1.8172 1.5617 1.3067 1.3067 1.1060 1.1060
0.9308 0.9308 1.0078 0.9323 0.9323 0.7754 0.7754 0.8287 0.3269 0.4507
0.4507 0.5993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21212.84597085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44137842
PAW double counting = 18943.90353093 -18799.44395135
entropy T*S EENTRO = 0.05027867
eigenvalues EBANDS = -2133.42196343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24941819 eV
energy without entropy = -383.29969686 energy(sigma->0) = -383.26617775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9157495E-04 (-0.4853132E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1479677 magnetization
Broyden mixing:
rms(total) = 0.25089E-03 rms(broyden)= 0.24853E-03
rms(prec ) = 0.28950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6817
8.4752 5.6390 3.1643 2.6023 2.0375 2.0375 1.1813 1.1813 1.1459 1.1459
1.1428 1.1428 0.9454 0.9454 0.7807 0.7807 0.8357 0.8341 0.8341 0.3269
0.4507 0.4507 0.5988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21212.86564675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44170304
PAW double counting = 18944.05257906 -18799.59309789
entropy T*S EENTRO = 0.05029057
eigenvalues EBANDS = -2133.40261723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24950976 eV
energy without entropy = -383.29980034 energy(sigma->0) = -383.26627329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6974482E-04 (-0.3383532E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1479435 magnetization
Broyden mixing:
rms(total) = 0.18468E-03 rms(broyden)= 0.18433E-03
rms(prec ) = 0.20532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6754
8.5238 5.9559 3.3605 2.5367 2.2764 1.6494 1.1349 1.1349 1.2234 1.2234
1.1257 1.1257 1.0698 0.9624 0.9624 0.8905 0.8327 0.8327 0.7811 0.7811
0.3269 0.4507 0.4507 0.5989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21212.87944113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44177291
PAW double counting = 18944.15345858 -18799.69407775
entropy T*S EENTRO = 0.05027718
eigenvalues EBANDS = -2133.38884872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24957951 eV
energy without entropy = -383.29985669 energy(sigma->0) = -383.26633857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2472912E-04 (-0.1337131E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1479386 magnetization
Broyden mixing:
rms(total) = 0.20131E-03 rms(broyden)= 0.20127E-03
rms(prec ) = 0.21857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6899
8.5704 6.1350 3.5993 2.4898 2.4898 1.5958 1.5958 1.1079 1.1079 1.1539
1.1539 1.1787 1.1601 1.1601 0.9497 0.9497 0.7782 0.7782 0.8271 0.8271
0.8126 0.3269 0.4507 0.4507 0.5988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21212.88244296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44175356
PAW double counting = 18944.12841385 -18799.66903275
entropy T*S EENTRO = 0.05027735
eigenvalues EBANDS = -2133.38585270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24960424 eV
energy without entropy = -383.29988159 energy(sigma->0) = -383.26636335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2139540E-04 (-0.7463037E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1479393 magnetization
Broyden mixing:
rms(total) = 0.14289E-03 rms(broyden)= 0.14287E-03
rms(prec ) = 0.15582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
8.6281 6.3582 3.9372 2.6227 2.5295 1.6627 1.5156 1.5156 1.2295 1.2295
1.2276 1.2276 0.9793 0.9793 1.0158 1.0158 0.7801 0.7801 0.8372 0.8372
0.8755 0.8755 0.3269 0.4507 0.4507 0.5988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21212.89014566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44178604
PAW double counting = 18944.04480446 -18799.58538062
entropy T*S EENTRO = 0.05027974
eigenvalues EBANDS = -2133.37824902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24962563 eV
energy without entropy = -383.29990538 energy(sigma->0) = -383.26638555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1318987E-04 (-0.7297963E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1479497 magnetization
Broyden mixing:
rms(total) = 0.78759E-04 rms(broyden)= 0.78576E-04
rms(prec ) = 0.85883E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7192
8.6776 6.5397 4.1976 2.7870 2.6180 1.9863 1.5388 1.5388 1.2067 1.2067
1.2318 1.0480 1.0480 1.1228 1.1228 0.3269 0.4507 0.4507 0.9191 0.9191
0.7799 0.7799 0.8292 0.8292 0.8916 0.5989 0.7737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21212.89556831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44172453
PAW double counting = 18943.97109099 -18799.51162268
entropy T*S EENTRO = 0.05028016
eigenvalues EBANDS = -2133.37282295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24963882 eV
energy without entropy = -383.29991899 energy(sigma->0) = -383.26639888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7460156E-05 (-0.2984478E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1479497 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.82557383
-Hartree energ DENC = -21212.89876731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44173377
PAW double counting = 18944.04028410 -18799.58081759
entropy T*S EENTRO = 0.05027991
eigenvalues EBANDS = -2133.36963859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24964628 eV
energy without entropy = -383.29992619 energy(sigma->0) = -383.26640625
--------------------------------------------------------------------------------------------------------
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 -57.5786 2 -57.4181 3 -57.9610 4 -57.6549 5 -57.5464
6 -58.0314 7 -93.0621 8 -93.5166 9 -93.0497 10 -92.7830
11 -92.7515 12 -93.1951 13 -93.5855 14 -93.1250 15 -92.8096
16 -92.7702 17 -79.3620 18 -79.7063 19 -80.4248 20 -80.2400
21 -79.5481 22 -79.8075 23 -80.5117 24 -80.3087 25 -71.9689
26 -72.1813 27 -72.2871 28 -71.9148 29 -72.1301 30 -72.2927
31 -41.6936 32 -41.6009 33 -43.4074 34 -41.2126 35 -41.1686
36 -41.2742 37 -41.7592 38 -41.7934 39 -41.7274 40 -44.7502
41 -44.6869 42 -39.7474 43 -39.7282 44 -39.7132 45 -39.7651
46 -39.6996 47 -39.7706 48 -42.8845 49 -42.9052 50 -42.9034
51 -43.0420 52 -41.7714 53 -41.6877 54 -43.5597 55 -41.4874
56 -41.4721 57 -41.5196 58 -41.8280 59 -41.8546 60 -41.8039
61 -44.8302 62 -44.7479 63 -39.9239 64 -39.8155 65 -39.8262
66 -39.8121 67 -39.7275 68 -39.7903 69 -42.8907 70 -42.8974
71 -43.0065 72 -43.0228
E-fermi : -5.1566 XC(G=0): -1.0253 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0738 2.00000
2 -25.0018 2.00000
3 -24.5268 2.00000
4 -24.4458 2.00000
5 -24.1697 2.00000
6 -24.0565 2.00000
7 -23.6569 2.00000
8 -23.5241 2.00000
9 -20.5837 2.00000
10 -20.4927 2.00000
11 -20.3306 2.00000
12 -20.2942 2.00000
13 -19.5496 2.00000
14 -19.5353 2.00000
15 -17.3119 2.00000
16 -17.2217 2.00000
17 -16.8534 2.00000
18 -16.6932 2.00000
19 -16.4534 2.00000
20 -16.2686 2.00000
21 -13.7247 2.00000
22 -13.5886 2.00000
23 -13.3774 2.00000
24 -13.2254 2.00000
25 -12.8192 2.00000
26 -12.7434 2.00000
27 -12.5761 2.00000
28 -12.5071 2.00000
29 -12.2733 2.00000
30 -12.1432 2.00000
31 -11.7040 2.00000
32 -11.6465 2.00000
33 -11.4152 2.00000
34 -11.3808 2.00000
35 -11.2926 2.00000
36 -11.2905 2.00000
37 -10.5632 2.00000
38 -10.5159 2.00000
39 -10.2524 2.00000
40 -10.1709 2.00000
41 -10.0346 2.00000
42 -9.9174 2.00000
43 -9.8677 2.00000
44 -9.7781 2.00000
45 -9.6833 2.00000
46 -9.6494 2.00000
47 -9.5963 2.00000
48 -9.5461 2.00000
49 -9.4388 2.00000
50 -9.4015 2.00000
51 -9.3061 2.00000
52 -9.2128 2.00000
53 -9.1685 2.00000
54 -9.0920 2.00000
55 -9.0655 2.00000
56 -8.9285 2.00000
57 -8.8212 2.00000
58 -8.7016 2.00000
59 -8.6353 2.00000
60 -8.6265 2.00000
61 -8.4721 2.00000
62 -8.4478 2.00000
63 -8.2162 2.00000
64 -8.1579 2.00000
65 -8.1117 2.00000
66 -8.0608 2.00000
67 -7.9196 2.00000
68 -7.9119 2.00000
69 -7.8655 2.00000
70 -7.7836 2.00000
71 -7.5375 2.00000
72 -7.4543 2.00000
73 -7.4421 2.00000
74 -7.3435 2.00000
75 -7.1967 2.00000
76 -7.1188 2.00000
77 -7.0445 2.00000
78 -7.0296 2.00000
79 -6.8826 2.00000
80 -6.8458 2.00000
81 -6.7891 2.00000
82 -6.7240 2.00000
83 -6.7175 2.00000
84 -6.5582 2.00000
85 -6.1140 2.00000
86 -6.0432 2.00000
87 -5.9440 2.00000
88 -5.8855 2.00000
89 -5.3697 2.06136
90 -5.3540 2.04744
91 -5.3252 2.00048
92 -5.2887 1.89073
93 -0.8348 -0.00000
94 -0.7579 -0.00000
95 -0.3761 -0.00000
96 -0.2893 -0.00000
97 -0.1863 -0.00000
98 -0.1078 -0.00000
99 -0.0408 -0.00000
100 0.0074 -0.00000
101 0.1557 -0.00000
102 0.2623 0.00000
103 0.2857 0.00000
104 0.3458 0.00000
105 0.3871 0.00000
106 0.4143 0.00000
107 0.5292 0.00000
108 0.5538 0.00000
109 0.5786 0.00000
110 0.6190 0.00000
111 0.6684 0.00000
112 0.6797 0.00000
113 0.6872 0.00000
114 0.7112 0.00000
115 0.7502 0.00000
116 0.7899 0.00000
117 0.8119 0.00000
118 0.8260 0.00000
119 0.8514 0.00000
120 0.8650 0.00000
121 0.9169 0.00000
122 0.9243 0.00000
123 0.9500 0.00000
124 1.0580 0.00000
125 1.0791 0.00000
126 1.0855 0.00000
127 1.0982 0.00000
128 1.1287 0.00000
129 1.1574 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.239 -3.065 0.102 0.204 -0.040 0.015 0.032 -0.006
-3.065 1.326 -0.077 -0.160 0.038 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4949.69526 4289.45451 5616.66307 689.45222 -459.01319 1313.66281
Hartree 6906.30839 6429.13026 7877.45777 587.71524 -387.91096 1259.56982
E(xc) -723.91370 -724.33390 -724.07815 0.27864 -0.29486 0.03535
Local -13846.78793-12707.97052-15462.21857 -1269.67892 825.03242 -2575.08011
n-local -65.13352 -62.77409 -64.81076 -0.24429 -0.30882 -1.88964
augment 10.92254 10.18930 10.08547 -0.33972 1.46142 -0.01821
Kinetic 2746.88854 2742.69281 2723.53297 -6.77896 21.18496 4.62991
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2576710 -10.8488743 -10.6054540 0.4042136 0.1509712 0.9099325
in kB -1.6480478 -1.9313134 -1.8879798 0.0719580 0.0268758 0.1619859
external PRESSURE = -1.8224470 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+03 -.309E+02 -.107E+03 -.996E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 0.878E-04 -.576E-04 0.138E-04
0.598E+02 0.183E+03 0.281E+02 -.595E+02 -.180E+03 -.278E+02 -.301E+00 -.302E+01 -.267E+00 0.108E-03 0.728E-04 0.591E-04
0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.248E+00 0.112E-03 0.389E-04 0.333E-04
-.134E+03 -.321E+02 -.105E+03 0.131E+03 0.322E+02 0.103E+03 0.269E+01 -.152E+00 0.258E+01 -.671E-04 -.697E-05 -.343E-04
0.563E+02 -.686E+02 -.102E+03 -.536E+02 0.677E+02 0.100E+03 -.261E+01 0.114E+01 0.141E+01 -.400E-05 0.348E-04 0.396E-04
0.510E+02 -.153E+03 -.633E+02 -.488E+02 0.151E+03 0.620E+02 -.222E+01 0.165E+01 0.125E+01 -.137E-04 -.165E-03 0.599E-04
0.867E+02 0.550E+02 -.746E+00 -.889E+02 -.568E+02 -.833E+00 0.216E+01 0.182E+01 0.157E+01 0.341E-04 -.553E-04 -.836E-05
0.119E+03 0.230E+02 -.218E+02 -.119E+03 -.259E+02 0.234E+02 0.145E+00 0.287E+01 -.163E+01 0.109E-03 -.431E-04 0.302E-04
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0.487E+02 0.105E+03 0.900E+02 -.505E+02 -.105E+03 -.917E+02 0.174E+01 0.652E+00 0.179E+01 -.325E-03 0.332E-03 0.127E-03
0.681E+02 0.115E+03 -.105E+03 -.695E+02 -.115E+03 0.107E+03 0.162E+01 0.228E+00 -.146E+01 0.489E-04 0.810E-04 0.174E-03
-.819E+02 -.655E+02 0.262E+03 0.118E+03 0.629E+02 -.272E+03 -.360E+02 0.254E+01 0.104E+02 0.936E-04 -.107E-03 0.137E-03
0.813E+02 -.557E+02 -.103E+03 -.882E+02 0.529E+02 0.121E+03 0.694E+01 0.284E+01 -.177E+02 0.336E-03 -.167E-03 0.127E-03
0.677E+02 -.111E+03 0.243E+03 -.339E+02 0.102E+03 -.241E+03 -.338E+02 0.873E+01 -.171E+01 0.155E-03 -.175E-03 0.102E-03
0.237E+03 -.228E+03 -.516E+02 -.221E+03 0.261E+03 0.430E+02 -.159E+02 -.332E+02 0.864E+01 0.149E-03 -.169E-03 0.117E-03
-.448E+02 0.178E+02 0.298E+03 0.299E+02 -.465E+02 -.317E+03 0.149E+02 0.288E+02 0.186E+02 -.200E-04 0.273E-05 -.856E-04
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-.894E+02 -.122E+03 0.252E+03 0.787E+02 0.893E+02 -.257E+03 0.107E+02 0.327E+02 0.557E+01 -.410E-04 -.208E-03 -.384E-04
-.313E+03 -.173E+03 -.279E+02 0.339E+03 0.159E+03 0.454E+01 -.264E+02 0.139E+02 0.233E+02 -.179E-03 -.239E-03 0.233E-04
0.432E+01 0.510E+02 -.708E+01 -.456E+01 -.527E+02 0.761E+01 0.135E+00 0.166E+01 -.488E+00 -.215E-03 -.241E-04 0.257E-03
0.102E+03 0.415E+02 -.205E+03 -.101E+03 -.568E+02 0.208E+03 -.110E+01 0.153E+02 -.317E+01 0.467E-04 -.469E-04 -.152E-03
0.367E+02 -.120E+03 0.782E+02 -.500E+02 0.120E+03 -.827E+02 0.133E+02 -.156E+00 0.431E+01 -.266E-03 -.133E-03 0.384E-04
-.482E+02 0.134E+03 0.419E+00 0.472E+02 -.135E+03 -.187E+00 0.999E+00 0.712E+00 -.425E+00 -.949E-04 0.273E-03 0.196E-03
-.730E+02 0.810E+02 -.213E+03 0.595E+02 -.864E+02 0.219E+03 0.133E+02 0.530E+01 -.588E+01 -.507E-04 0.427E-04 0.108E-03
-.763E+02 0.186E+03 0.102E+03 0.625E+02 -.187E+03 -.108E+03 0.138E+02 0.125E+01 0.597E+01 0.303E-04 0.157E-03 0.131E-03
0.445E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.212E-04 0.336E-05 0.292E-05
0.978E+01 -.737E+02 -.428E+02 -.865E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.135E-04 -.315E-04 0.863E-05
0.461E+02 -.462E+02 0.775E+02 -.523E+02 0.495E+02 -.815E+02 0.615E+01 -.334E+01 0.395E+01 0.295E-04 -.281E-04 0.251E-04
0.272E+02 0.632E+02 -.495E+02 -.279E+02 -.655E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.341E-04 0.237E-04 -.579E-05
-.355E+02 0.600E+02 0.340E+02 0.402E+02 -.619E+02 -.360E+02 -.466E+01 0.189E+01 0.197E+01 0.271E-05 0.201E-04 0.297E-04
0.499E+02 0.583E+02 0.412E+02 -.538E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.352E-04 0.150E-04 0.190E-04
0.722E+02 0.144E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.389E+01 -.548E+00 0.367E+01 0.642E-05 0.684E-05 -.108E-04
0.571E+02 0.406E+02 -.475E+02 -.593E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.120E-04 0.627E-05 0.295E-04
0.343E+01 0.677E+02 0.277E+02 -.175E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.319E-04 0.284E-05 -.207E-06
0.647E+02 -.602E+02 0.934E+02 -.693E+02 0.642E+02 -.990E+02 0.458E+01 -.401E+01 0.567E+01 0.316E-04 -.327E-04 0.166E-04
0.114E+03 0.278E+00 -.450E+02 -.121E+03 -.216E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 0.295E-05 -.191E-04 0.300E-04
-.107E+02 -.345E+02 0.492E+02 0.117E+02 0.353E+02 -.520E+02 -.102E+01 -.864E+00 0.286E+01 -.346E-05 -.438E-04 0.502E-04
0.969E+01 -.629E+02 -.273E+02 -.975E+01 0.654E+02 0.292E+02 0.644E-01 -.245E+01 -.189E+01 0.103E-04 -.779E-04 0.114E-04
-.887E+01 0.415E+02 -.875E+01 0.103E+02 -.435E+02 0.103E+02 -.146E+01 0.211E+01 -.159E+01 -.937E-04 0.112E-04 -.340E-05
-.428E+01 0.231E+02 0.582E+02 0.441E+01 -.239E+02 -.613E+02 -.136E+00 0.729E+00 0.301E+01 -.541E-04 -.454E-06 0.299E-04
0.273E+02 0.602E+02 -.183E+01 -.292E+02 -.622E+02 0.582E+00 0.194E+01 0.205E+01 0.124E+01 0.304E-04 0.733E-04 0.201E-04
-.147E+02 0.445E+02 -.327E+02 0.172E+02 -.459E+02 0.339E+02 -.246E+01 0.146E+01 -.123E+01 -.693E-04 0.692E-04 -.412E-04
0.870E+02 -.191E+02 -.265E+02 -.938E+02 0.214E+02 0.254E+02 0.674E+01 -.224E+01 0.112E+01 0.127E-03 -.373E-04 0.209E-05
-.176E+02 -.432E+02 -.794E+02 0.210E+02 0.474E+02 0.841E+02 -.338E+01 -.420E+01 -.473E+01 -.562E-04 -.663E-04 -.105E-03
-.359E+02 -.384E+02 0.719E+02 0.405E+02 0.404E+02 -.766E+02 -.479E+01 -.214E+01 0.475E+01 0.842E-05 0.114E-04 -.435E-04
0.876E+01 -.548E+02 -.587E+02 -.792E+01 0.579E+02 0.646E+02 -.120E+01 -.321E+01 -.628E+01 -.359E-04 0.619E-05 0.509E-04
-.218E+02 -.110E+02 -.861E+02 0.213E+02 0.111E+02 0.913E+02 0.552E+00 -.104E+00 -.522E+01 -.189E-04 0.199E-05 0.179E-05
-.950E+02 0.158E+02 -.785E+01 0.100E+03 -.176E+02 0.700E+01 -.490E+01 0.182E+01 0.843E+00 -.223E-04 -.289E-06 -.100E-04
-.378E+02 -.634E+02 0.752E+02 0.408E+02 0.702E+02 -.780E+02 -.297E+01 -.685E+01 0.286E+01 -.258E-04 -.554E-04 0.642E-05
0.116E+02 -.555E+01 -.842E+02 -.116E+02 0.452E+01 0.900E+02 0.783E-01 0.103E+01 -.540E+01 -.127E-04 0.131E-04 0.301E-06
0.312E+02 0.241E+02 -.420E-01 -.341E+02 -.280E+02 -.221E+01 0.325E+01 0.374E+01 0.241E+01 -.154E-06 0.174E-04 0.207E-04
0.368E+02 -.695E+02 -.119E+02 -.388E+02 0.740E+02 0.112E+02 0.208E+01 -.471E+01 0.782E+00 0.128E-06 -.136E-04 0.138E-04
0.105E+02 -.825E+02 0.140E+02 -.107E+02 0.875E+02 -.161E+02 0.167E+00 -.494E+01 0.213E+01 -.724E-05 -.631E-05 -.760E-06
0.351E+01 -.361E+02 -.737E+02 -.328E+01 0.366E+02 0.790E+02 -.231E+00 -.557E+00 -.532E+01 -.559E-05 -.257E-04 0.680E-04
0.613E+02 -.161E+02 -.403E+00 -.660E+02 0.138E+02 -.698E+00 0.474E+01 0.232E+01 0.110E+01 -.366E-04 -.513E-04 0.354E-05
-.363E+02 -.893E+02 0.870E+02 0.384E+02 0.956E+02 -.920E+02 -.205E+01 -.627E+01 0.504E+01 -.722E-05 -.406E-04 -.175E-04
-.380E+02 -.905E+02 -.710E+02 0.383E+02 0.966E+02 0.767E+02 -.342E+00 -.605E+01 -.568E+01 -.150E-04 0.458E-05 0.535E-04
-.482E+02 0.154E+02 0.517E+02 0.489E+02 -.155E+02 -.547E+02 -.733E+00 0.156E+00 0.299E+01 0.229E-04 0.457E-04 -.622E-05
-.727E+02 0.258E+02 -.192E+02 0.751E+02 -.266E+02 0.209E+02 -.243E+01 0.838E+00 -.171E+01 0.132E-04 0.104E-04 0.144E-04
0.361E+02 0.459E+02 0.605E+00 -.387E+02 -.473E+02 0.378E+00 0.263E+01 0.133E+01 -.984E+00 -.874E-04 0.205E-04 0.222E-04
0.550E+01 0.265E+01 0.537E+02 -.604E+01 -.874E+00 -.562E+02 0.542E+00 -.179E+01 0.248E+01 -.501E-04 0.657E-04 -.165E-04
0.338E+02 -.119E+01 -.303E+02 -.361E+02 0.324E+01 0.305E+02 0.232E+01 -.203E+01 -.209E+00 -.201E-04 0.174E-04 0.185E-04
0.170E+02 0.586E+02 -.258E+02 -.181E+02 -.615E+02 0.262E+02 0.109E+01 0.287E+01 -.412E+00 -.108E-04 0.167E-04 0.201E-04
-.297E+02 -.577E+02 -.559E+02 0.310E+02 0.646E+02 0.576E+02 -.131E+01 -.689E+01 -.167E+01 -.208E-04 -.595E-04 -.932E-05
-.769E+02 0.578E+02 -.452E+02 0.827E+02 -.620E+02 0.467E+02 -.568E+01 0.418E+01 -.147E+01 -.592E-04 0.547E-04 -.141E-04
-.712E+02 0.122E+02 0.651E+02 0.763E+02 -.107E+02 -.698E+02 -.515E+01 -.152E+01 0.477E+01 0.149E-03 0.692E-04 -.117E-03
-.359E+02 0.838E+02 -.328E+02 0.379E+02 -.892E+02 0.371E+02 -.195E+01 0.538E+01 -.430E+01 0.522E-04 -.123E-03 0.135E-03
-----------------------------------------------------------------------------------------------
0.396E+02 -.599E+02 -.316E+02 0.355E-12 0.568E-12 -.483E-12 -.396E+02 0.598E+02 0.316E+02 -.412E-03 -.580E-03 0.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46288 10.53610 4.89898 0.004476 -0.000361 -0.007633
8.02204 7.93286 4.16614 0.008222 0.001264 0.002906
4.11587 9.11183 3.41771 0.002879 -0.005956 -0.000736
19.34312 12.77969 7.29090 0.022127 0.032876 0.011961
16.45659 11.62500 7.31853 0.102564 0.274658 -0.013150
17.84466 15.52232 7.28915 -0.001745 -0.009370 0.005279
8.08133 9.79660 4.27160 -0.011301 0.002003 -0.005032
5.06197 10.70610 3.68414 -0.003767 -0.002553 -0.006154
10.82539 10.78005 5.41268 -0.013589 0.011164 -0.007799
13.49374 9.49137 5.42018 -0.059771 -0.208812 -0.053746
11.25439 8.43954 7.28023 0.033132 -0.031918 -0.007967
18.15954 11.50385 6.57571 0.127641 0.014368 -0.036015
19.27253 14.51317 6.61875 -0.020579 -0.022307 -0.012472
19.06627 8.44954 6.51702 0.039047 0.066833 0.079527
17.12252 6.41966 5.46138 -0.037560 0.117371 0.073343
16.96273 7.34060 8.38057 0.175392 0.056693 0.300298
8.45955 10.46025 2.80493 0.001285 -0.023823 0.005495
9.28001 10.20237 5.33618 0.024803 0.011476 0.000535
5.79710 11.22273 2.26996 0.009818 0.003263 0.011659
4.00147 11.92896 4.08729 0.018064 -0.013104 -0.000436
18.08840 11.66851 4.92717 -0.036255 0.034843 0.056256
18.74864 10.00966 6.93691 0.028745 -0.061435 -0.020507
19.14271 14.29776 4.96137 0.020353 0.002143 -0.004594
20.70016 15.33995 6.85372 0.007480 0.018417 0.008402
11.86842 9.52215 6.03655 -0.104898 -0.007000 0.039212
10.38229 9.19439 8.55972 -0.034776 0.021752 0.020128
14.14198 11.08237 5.50683 -0.080534 0.292351 -0.231531
17.70848 7.40894 6.79423 -0.033953 -0.088456 -0.193179
18.02633 7.71693 9.69313 -0.214338 -0.063614 -0.182728
18.17090 5.16994 4.90340 0.075391 -0.074200 -0.032499
6.11468 9.96407 5.77633 -0.000935 -0.000827 -0.003260
6.69778 11.55264 5.26185 0.004440 0.004136 -0.004516
7.69282 10.86059 2.34391 -0.007226 0.006063 -0.010781
7.86746 7.47379 5.15422 -0.000537 -0.004613 -0.003429
8.97387 7.55289 3.76439 -0.003777 -0.004788 0.005390
7.21888 7.59075 3.49567 -0.001627 0.001816 0.002401
3.32043 9.23523 2.66700 -0.004544 0.004321 -0.003919
3.65006 8.75660 4.35044 -0.002710 0.002821 0.000599
4.78838 8.31580 3.06339 -0.004832 0.001055 0.000986
5.24270 11.68442 1.62156 -0.010326 0.006892 -0.006018
3.15041 11.68207 4.47861 -0.016856 -0.010120 0.010485
11.31640 11.17999 4.06383 -0.002489 0.001177 0.010078
10.79074 11.95755 6.32833 0.003605 -0.004411 0.000159
14.22127 8.44395 6.21341 -0.020164 0.071129 -0.043150
13.56403 9.14454 3.97251 -0.006255 -0.042135 -0.053104
10.31106 7.45488 6.67486 0.007865 0.013541 0.000621
12.43975 7.75340 7.86830 -0.009894 0.008293 -0.010496
9.43358 9.52414 8.39586 0.006415 -0.004203 -0.000515
10.86229 9.80205 9.21990 -0.003438 0.001564 -0.000073
14.84532 11.38517 4.82644 -0.184136 -0.093146 0.102304
14.32219 11.53032 6.40689 -0.356474 -0.045834 -0.318851
19.21859 12.81095 8.38758 0.003268 -0.003056 -0.018397
20.36470 12.40422 7.10465 0.021651 0.008145 -0.002654
18.45930 12.51682 4.60050 -0.019074 -0.035044 0.017643
16.45249 11.42831 8.39192 0.075531 -0.001280 0.306997
15.80139 10.88634 6.83964 0.370738 -0.103198 0.160632
16.01362 12.62663 7.14641 0.127550 -0.158556 0.065650
17.82201 16.53065 6.84862 -0.002471 0.009966 -0.005529
17.90638 15.63248 8.38339 -0.001192 0.002201 -0.002302
16.88247 15.03877 7.06131 0.005075 0.007941 0.002591
19.38380 15.04592 4.39224 -0.000239 -0.006759 0.000427
20.71101 16.04108 7.52284 0.000345 -0.001604 -0.004090
19.41385 8.34998 5.06736 -0.005640 0.000124 -0.017950
20.24300 8.04362 7.34049 -0.008678 0.011440 -0.014266
15.86765 5.78298 5.95582 0.013209 0.004534 -0.001850
16.87578 7.28061 4.26871 0.006191 -0.012096 0.020903
15.85260 8.32888 8.48172 -0.038402 0.021705 0.013057
16.45137 5.95303 8.56401 -0.014355 -0.025180 -0.007832
18.22092 8.68859 9.91680 0.017852 0.029565 0.007693
18.83460 7.13370 9.88889 0.051354 -0.017875 0.012905
18.91037 5.39038 4.23978 -0.022043 0.001130 0.005424
18.45833 4.41408 5.52169 -0.015125 0.006600 -0.012783
-----------------------------------------------------------------------------------
total drift: 0.009305 -0.040556 -0.004646
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2496462835 eV
energy without entropy= -383.2999261936 energy(sigma->0) = -383.26640625
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.675 1.514 0.017 2.206
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.903
10 0.679 0.989 0.242 1.911
11 0.679 0.981 0.235 1.895
12 0.666 0.962 0.336 1.964
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.274 1.913
15 0.679 0.980 0.236 1.894
16 0.680 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 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 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.196 0.006 3.176
26 0.963 2.236 0.014 3.213
27 0.966 2.235 0.014 3.215
28 0.975 2.197 0.006 3.177
29 0.961 2.238 0.014 3.213
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
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 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
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 0.158 0.004 0.000 0.162
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.166
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 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.79 3.03 91.92
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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): 686.986
User time (sec): 609.297
System time (sec): 77.689
Elapsed time (sec): 687.798
Maximum memory used (kb): 1305248.
Average memory used (kb): N/A
Minor page faults: 365030
Major page faults: 0
Voluntary context switches: 12702