iterations/neb0_image05_iter27_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:49:40
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 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.552 0.581 0.494- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.356- 45 1.50 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.438- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.466- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.73
27 0.467 0.555 0.360- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76
29 0.603 0.385 0.650- 70 1.01 69 1.01 16 1.73
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.103 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.423 0.410- 10 1.50
45 0.449 0.457 0.260- 10 1.50
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.317- 27 1.02
51 0.473 0.577 0.421- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.552 0.572 0.566- 5 1.10
56 0.531 0.543 0.462- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.505- 24 0.97
63 0.650 0.417 0.342- 14 1.49
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.01
70 0.630 0.356 0.663- 29 1.01
71 0.633 0.269 0.286- 30 1.02
72 0.618 0.220 0.372- 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)
0.213014450 0.527275250 0.322569740
0.264930750 0.397052040 0.273822690
0.134757450 0.455990580 0.223871150
0.647699050 0.638845690 0.489985990
0.551901680 0.581228950 0.493889000
0.597299330 0.775695310 0.489927060
0.266927090 0.490239830 0.280803040
0.166316170 0.535703510 0.241596430
0.358307080 0.539530530 0.356872750
0.446976480 0.474704890 0.356405710
0.372644290 0.422262140 0.481470290
0.608371370 0.575091660 0.442915770
0.644915490 0.725386630 0.445109480
0.638071470 0.422062330 0.438494970
0.573159840 0.320619610 0.368066140
0.567927070 0.366515550 0.562929790
0.279494540 0.523162140 0.182863070
0.306787950 0.510620120 0.351764020
0.190750570 0.561659710 0.147320010
0.130944880 0.596751970 0.268698470
0.604981870 0.583214040 0.333222050
0.627605080 0.499981240 0.466439130
0.640534840 0.714445140 0.334671040
0.692523740 0.766692560 0.460762750
0.392861980 0.476363970 0.398532920
0.343547610 0.460143960 0.566842260
0.467441110 0.555469890 0.360301410
0.592753330 0.369971190 0.456796040
0.603439820 0.385433920 0.649913950
0.608040800 0.257947880 0.330623020
0.201380880 0.498668280 0.381031500
0.220861740 0.578121850 0.346692030
0.254030410 0.543473400 0.152178510
0.259769620 0.374020570 0.339638790
0.296653370 0.378012310 0.247063980
0.238156060 0.380020820 0.229089990
0.108247480 0.462269670 0.173832100
0.119207960 0.438317360 0.286076610
0.157137090 0.416153890 0.200258260
0.172215920 0.584734100 0.104125510
0.102551560 0.584383170 0.294736490
0.374727370 0.559463780 0.267042470
0.357244780 0.598356930 0.418015260
0.471575870 0.423141670 0.409828710
0.449499640 0.456700640 0.259792000
0.341250820 0.373150540 0.441039750
0.412233660 0.388109580 0.520494330
0.311957860 0.476664120 0.555715490
0.359578590 0.490641860 0.610725370
0.492027860 0.569013400 0.317015280
0.472736820 0.577183330 0.420794690
0.643172690 0.640094120 0.562996810
0.681716240 0.620086210 0.477588800
0.617619500 0.625208350 0.310786560
0.551662920 0.571693150 0.566024410
0.531126990 0.542866470 0.461905940
0.536692890 0.630616230 0.481251590
0.596527240 0.826109050 0.460505890
0.599341250 0.781235230 0.562868610
0.565217850 0.751564970 0.474750540
0.648590710 0.751801700 0.296685010
0.692843930 0.801648250 0.505436500
0.649569350 0.417114860 0.341832090
0.677265510 0.401822660 0.493418390
0.531410340 0.288781220 0.401088360
0.564996780 0.363565620 0.288711590
0.530776300 0.415985710 0.569716080
0.550859000 0.297117190 0.574907510
0.609731930 0.433851710 0.665038500
0.630182800 0.356314870 0.663230390
0.632750980 0.269079540 0.286468460
0.617650160 0.220082370 0.371928860
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)
0.21301445 0.52727525 0.32256974
0.26493075 0.39705204 0.27382269
0.13475745 0.45599058 0.22387115
0.64769905 0.63884569 0.48998599
0.55190168 0.58122895 0.49388900
0.59729933 0.77569531 0.48992706
0.26692709 0.49023983 0.28080304
0.16631617 0.53570351 0.24159643
0.35830708 0.53953053 0.35687275
0.44697648 0.47470489 0.35640571
0.37264429 0.42226214 0.48147029
0.60837137 0.57509166 0.44291577
0.64491549 0.72538663 0.44510948
0.63807147 0.42206233 0.43849497
0.57315984 0.32061961 0.36806614
0.56792707 0.36651555 0.56292979
0.27949454 0.52316214 0.18286307
0.30678795 0.51062012 0.35176402
0.19075057 0.56165971 0.14732001
0.13094488 0.59675197 0.26869847
0.60498187 0.58321404 0.33322205
0.62760508 0.49998124 0.46643913
0.64053484 0.71444514 0.33467104
0.69252374 0.76669256 0.46076275
0.39286198 0.47636397 0.39853292
0.34354761 0.46014396 0.56684226
0.46744111 0.55546989 0.36030141
0.59275333 0.36997119 0.45679604
0.60343982 0.38543392 0.64991395
0.60804080 0.25794788 0.33062302
0.20138088 0.49866828 0.38103150
0.22086174 0.57812185 0.34669203
0.25403041 0.54347340 0.15217851
0.25976962 0.37402057 0.33963879
0.29665337 0.37801231 0.24706398
0.23815606 0.38002082 0.22908999
0.10824748 0.46226967 0.17383210
0.11920796 0.43831736 0.28607661
0.15713709 0.41615389 0.20025826
0.17221592 0.58473410 0.10412551
0.10255156 0.58438317 0.29473649
0.37472737 0.55946378 0.26704247
0.35724478 0.59835693 0.41801526
0.47157587 0.42314167 0.40982871
0.44949964 0.45670064 0.25979200
0.34125082 0.37315054 0.44103975
0.41223366 0.38810958 0.52049433
0.31195786 0.47666412 0.55571549
0.35957859 0.49064186 0.61072537
0.49202786 0.56901340 0.31701528
0.47273682 0.57718333 0.42079469
0.64317269 0.64009412 0.56299681
0.68171624 0.62008621 0.47758880
0.61761950 0.62520835 0.31078656
0.55166292 0.57169315 0.56602441
0.53112699 0.54286647 0.46190594
0.53669289 0.63061623 0.48125159
0.59652724 0.82610905 0.46050589
0.59934125 0.78123523 0.56286861
0.56521785 0.75156497 0.47475054
0.64859071 0.75180170 0.29668501
0.69284393 0.80164825 0.50543650
0.64956935 0.41711486 0.34183209
0.67726551 0.40182266 0.49341839
0.53141034 0.28878122 0.40108836
0.56499678 0.36356562 0.28871159
0.53077630 0.41598571 0.56971608
0.55085900 0.29711719 0.57490751
0.60973193 0.43385171 0.66503850
0.63018280 0.35631487 0.66323039
0.63275098 0.26907954 0.28646846
0.61765016 0.22008237 0.37192886
position of ions in cartesian coordinates (Angst):
6.39043350 10.54550500 4.83854610
7.94792250 7.94104080 4.10734035
4.04272350 9.11981160 3.35806725
19.43097150 12.77691380 7.34978985
16.55705040 11.62457900 7.40833500
17.91897990 15.51390620 7.34890590
8.00781270 9.80479660 4.21204560
4.98948510 10.71407020 3.62394645
10.74921240 10.79061060 5.35309125
13.40929440 9.49409780 5.34608565
11.17932870 8.44524280 7.22205435
18.25114110 11.50183320 6.64373655
19.34746470 14.50773260 6.67664220
19.14214410 8.44124660 6.57742455
17.19479520 6.41239220 5.52099210
17.03781210 7.33031100 8.44394685
8.38483620 10.46324280 2.74294605
9.20363850 10.21240240 5.27646030
5.72251710 11.23319420 2.20980015
3.92834640 11.93503940 4.03047705
18.14945610 11.66428080 4.99833075
18.82815240 9.99962480 6.99658695
19.21604520 14.28890280 5.02006560
20.77571220 15.33385120 6.91144125
11.78585940 9.52727940 5.97799380
10.30642830 9.20287920 8.50263390
14.02323330 11.10939780 5.40452115
17.78259990 7.39942380 6.85194060
18.10319460 7.70867840 9.74870925
18.24122400 5.15895760 4.95934530
6.04142640 9.97336560 5.71547250
6.62585220 11.56243700 5.20038045
7.62091230 10.86946800 2.28267765
7.79308860 7.48041140 5.09458185
8.89960110 7.56024620 3.70595970
7.14468180 7.60041640 3.43634985
3.24742440 9.24539340 2.60748150
3.57623880 8.76634720 4.29114915
4.71411270 8.32307780 3.00387390
5.16647760 11.69468200 1.56188265
3.07654680 11.68766340 4.42104735
11.24182110 11.18927560 4.00563705
10.71734340 11.96713860 6.27022890
14.14727610 8.46283340 6.14743065
13.48498920 9.13401280 3.89688000
10.23752460 7.46301080 6.61559625
12.36700980 7.76219160 7.80741495
9.35873580 9.53328240 8.33573235
10.78735770 9.81283720 9.16088055
14.76083580 11.38026800 4.75522920
14.18210460 11.54366660 6.31192035
19.29518070 12.80188240 8.44495215
20.45148720 12.40172420 7.16383200
18.52858500 12.50416700 4.66179840
16.54988760 11.43386300 8.49036615
15.93380970 10.85732940 6.92858910
16.10078670 12.61232460 7.21877385
17.89581720 16.52218100 6.90758835
17.98023750 15.62470460 8.44302915
16.95653550 15.03129940 7.12125810
19.45772130 15.03603400 4.45027515
20.78531790 16.03296500 7.58154750
19.48708050 8.34229720 5.12748135
20.31796530 8.03645320 7.40127585
15.94231020 5.77562440 6.01632540
16.94990340 7.27131240 4.33067385
15.92328900 8.31971420 8.54574120
16.52577000 5.94234380 8.62361265
18.29195790 8.67703420 9.97557750
18.90548400 7.12629740 9.94845585
18.98252940 5.38159080 4.29702690
18.52950480 4.40164740 5.57893290
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2384
Maximum index for augmentation-charges 1416 (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) : 0.1450093E+04 (-0.4421065E+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 = 14621.07995987
-Hartree energ DENC = -20138.27794312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05642821
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01382916
eigenvalues EBANDS = -1102.62878252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.09344379 eV
energy without entropy = 1450.07961463 energy(sigma->0) = 1450.08883407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217783E+04 (-0.1142628E+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 = 14621.07995987
-Hartree energ DENC = -20138.27794312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05642821
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06111919
eigenvalues EBANDS = -2320.45950099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.31001536 eV
energy without entropy = 232.24889616 energy(sigma->0) = 232.28964229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5934096E+03 (-0.5901974E+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 = 14621.07995987
-Hartree energ DENC = -20138.27794312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05642821
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02203493
eigenvalues EBANDS = -2913.82999332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.09956123 eV
energy without entropy = -361.12159617 energy(sigma->0) = -361.10690621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7206547E+02 (-0.7181992E+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 = 14621.07995987
-Hartree energ DENC = -20138.27794312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05642821
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03923902
eigenvalues EBANDS = -2985.91266655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.16503038 eV
energy without entropy = -433.20426940 energy(sigma->0) = -433.17811005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1648304E+01 (-0.1645491E+01)
number of electron 184.0000108 magnetization
augmentation part 8.2820310 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44202E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20138.27794312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05642821
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03957570
eigenvalues EBANDS = -2987.56130768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81333483 eV
energy without entropy = -434.85291053 energy(sigma->0) = -434.82652673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584121E+02 (-0.1471213E+02)
number of electron 184.0000090 magnetization
augmentation part 6.3913457 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
1.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20566.41150799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.31787484
PAW double counting = 10126.69428425 -9981.19919061
entropy T*S EENTRO = 0.04885882
eigenvalues EBANDS = -2533.74410580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.97212101 eV
energy without entropy = -389.02097984 energy(sigma->0) = -388.98840729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3447888E+01 (-0.1340665E+01)
number of electron 184.0000089 magnetization
augmentation part 6.0991865 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20709.49560718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.51399138
PAW double counting = 15032.33636667 -14887.56791221
entropy T*S EENTRO = 0.03445075
eigenvalues EBANDS = -2394.66718761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52423274 eV
energy without entropy = -385.55868349 energy(sigma->0) = -385.53571633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1456858E+01 (-0.2308360E+00)
number of electron 184.0000091 magnetization
augmentation part 6.1952860 magnetization
Broyden mixing:
rms(total) = 0.43441E+00 rms(broyden)= 0.43434E+00
rms(prec ) = 0.45338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.2547 1.0697 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20782.93497746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.47648398
PAW double counting = 17247.34660563 -17102.78853001
entropy T*S EENTRO = 0.04361029
eigenvalues EBANDS = -2323.53223306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.06737517 eV
energy without entropy = -384.11098545 energy(sigma->0) = -384.08191193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5635506E+00 (-0.8916260E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1685655 magnetization
Broyden mixing:
rms(total) = 0.12008E+00 rms(broyden)= 0.11996E+00
rms(prec ) = 0.14016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
2.2863 1.1468 0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20864.84512434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58226968
PAW double counting = 18918.61164688 -18774.35828817
entropy T*S EENTRO = 0.04353274
eigenvalues EBANDS = -2244.85952685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50382459 eV
energy without entropy = -383.54735733 energy(sigma->0) = -383.51833551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4950316E-01 (-0.4598483E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1596662 magnetization
Broyden mixing:
rms(total) = 0.12012E+00 rms(broyden)= 0.11986E+00
rms(prec ) = 0.13762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
2.3196 1.0835 1.0309 0.7301 0.7301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20885.10165663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12264449
PAW double counting = 19002.08991060 -18857.80772726
entropy T*S EENTRO = 0.05461009
eigenvalues EBANDS = -2225.13376819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45432143 eV
energy without entropy = -383.50893153 energy(sigma->0) = -383.47252480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3155998E-01 (-0.2369585E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1555748 magnetization
Broyden mixing:
rms(total) = 0.82852E-01 rms(broyden)= 0.82564E-01
rms(prec ) = 0.99646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
2.2772 1.3051 0.9592 0.9592 0.6943 0.4862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20891.95215648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29092888
PAW double counting = 19033.21309666 -18888.91628325
entropy T*S EENTRO = 0.04857190
eigenvalues EBANDS = -2218.42858463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42276145 eV
energy without entropy = -383.47133336 energy(sigma->0) = -383.43895209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1609317E-01 (-0.2791858E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1570128 magnetization
Broyden mixing:
rms(total) = 0.72000E-01 rms(broyden)= 0.71861E-01
rms(prec ) = 0.86046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0900
2.1605 1.6991 1.0579 1.0579 0.6516 0.6516 0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20902.87690233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45749218
PAW double counting = 19022.43610613 -18878.09751834
entropy T*S EENTRO = 0.05201255
eigenvalues EBANDS = -2207.69952394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40666828 eV
energy without entropy = -383.45868083 energy(sigma->0) = -383.42400580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1248746E-01 (-0.1922339E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1527030 magnetization
Broyden mixing:
rms(total) = 0.73628E-01 rms(broyden)= 0.73377E-01
rms(prec ) = 0.87032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
2.3664 2.3664 1.1191 1.1191 0.8665 0.5771 0.4571 0.4571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20913.91744337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64004182
PAW double counting = 19005.19415300 -18860.82240507
entropy T*S EENTRO = 0.05405931
eigenvalues EBANDS = -2196.86425198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39418082 eV
energy without entropy = -383.44824013 energy(sigma->0) = -383.41220059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1475597E-01 (-0.1511489E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1522213 magnetization
Broyden mixing:
rms(total) = 0.60036E-01 rms(broyden)= 0.59757E-01
rms(prec ) = 0.69749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
2.4821 2.4821 1.1240 1.1240 0.8955 0.6502 0.6502 0.3841 0.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20934.17328645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95683150
PAW double counting = 18989.29663736 -18844.87108112
entropy T*S EENTRO = 0.05246444
eigenvalues EBANDS = -2176.96265604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37942485 eV
energy without entropy = -383.43188929 energy(sigma->0) = -383.39691300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2767252E-02 (-0.8533835E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1537128 magnetization
Broyden mixing:
rms(total) = 0.84646E-01 rms(broyden)= 0.84441E-01
rms(prec ) = 0.94064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1069
2.6502 2.6502 1.0966 1.0966 0.7533 0.7533 0.6749 0.6749 0.3594 0.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20940.45340672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04106284
PAW double counting = 18984.14935635 -18839.71399636
entropy T*S EENTRO = 0.05602492
eigenvalues EBANDS = -2170.78289860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38219210 eV
energy without entropy = -383.43821703 energy(sigma->0) = -383.40086708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5856043E-02 (-0.1158955E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1505895 magnetization
Broyden mixing:
rms(total) = 0.29780E-01 rms(broyden)= 0.29550E-01
rms(prec ) = 0.35617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
3.1498 2.5393 1.0812 1.0753 1.0753 0.8012 0.8012 0.4982 0.4982 0.3613
0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20949.09258304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16150466
PAW double counting = 18971.99066626 -18827.54648384
entropy T*S EENTRO = 0.04961148
eigenvalues EBANDS = -2162.26071704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37633606 eV
energy without entropy = -383.42594754 energy(sigma->0) = -383.39287322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3999397E-02 (-0.5393526E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1484392 magnetization
Broyden mixing:
rms(total) = 0.16670E-01 rms(broyden)= 0.16624E-01
rms(prec ) = 0.21901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1297
3.3812 2.5015 1.1877 1.1877 1.0298 0.8175 0.8175 0.8327 0.5436 0.5436
0.3568 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20956.34286423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25004561
PAW double counting = 18960.02951231 -18815.57760938
entropy T*S EENTRO = 0.05022332
eigenvalues EBANDS = -2155.11130856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38033546 eV
energy without entropy = -383.43055878 energy(sigma->0) = -383.39707657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9651345E-02 (-0.4872693E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1476325 magnetization
Broyden mixing:
rms(total) = 0.18239E-01 rms(broyden)= 0.18168E-01
rms(prec ) = 0.22196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
4.0295 2.4701 1.6193 1.1739 1.1739 0.9793 0.9793 0.7586 0.7586 0.5376
0.5376 0.3580 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20962.85242509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29306993
PAW double counting = 18948.45232865 -18803.99745816
entropy T*S EENTRO = 0.04955958
eigenvalues EBANDS = -2148.65672719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38998680 eV
energy without entropy = -383.43954639 energy(sigma->0) = -383.40650666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1046002E-01 (-0.5570148E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1478592 magnetization
Broyden mixing:
rms(total) = 0.15623E-01 rms(broyden)= 0.15554E-01
rms(prec ) = 0.18085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
4.7300 2.4770 2.3474 1.2220 1.0516 1.0516 0.8311 0.8311 0.7289 0.7289
0.5401 0.5401 0.3587 0.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20970.65049506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33888164
PAW double counting = 18935.25910082 -18790.80049943
entropy T*S EENTRO = 0.05052765
eigenvalues EBANDS = -2140.91962792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40044683 eV
energy without entropy = -383.45097448 energy(sigma->0) = -383.41728938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7016311E-02 (-0.1758955E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1480248 magnetization
Broyden mixing:
rms(total) = 0.10320E-01 rms(broyden)= 0.10309E-01
rms(prec ) = 0.11719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
5.2591 2.5083 2.5083 1.1639 1.0734 1.0734 0.9226 0.9226 0.7441 0.7441
0.7099 0.5341 0.5341 0.3586 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20974.28614347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35113909
PAW double counting = 18932.77845915 -18788.31992753
entropy T*S EENTRO = 0.05037177
eigenvalues EBANDS = -2137.30302760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40746314 eV
energy without entropy = -383.45783490 energy(sigma->0) = -383.42425373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4915685E-02 (-0.7455688E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1475715 magnetization
Broyden mixing:
rms(total) = 0.89830E-02 rms(broyden)= 0.89654E-02
rms(prec ) = 0.10007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
5.4340 2.6438 2.5051 1.2361 1.2361 1.1925 1.0035 1.0035 0.7520 0.7520
0.7027 0.7027 0.5438 0.5438 0.3586 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20975.80781911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35381197
PAW double counting = 18934.72466371 -18790.26681019
entropy T*S EENTRO = 0.04993360
eigenvalues EBANDS = -2135.78782427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41237882 eV
energy without entropy = -383.46231243 energy(sigma->0) = -383.42902336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5873576E-02 (-0.4487438E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1474330 magnetization
Broyden mixing:
rms(total) = 0.75759E-02 rms(broyden)= 0.75685E-02
rms(prec ) = 0.84623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
6.5043 2.9961 2.3165 1.8574 1.1503 1.1503 0.9798 0.9798 0.8973 0.8973
0.8466 0.6972 0.6972 0.5370 0.5370 0.3586 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20976.79374882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34782262
PAW double counting = 18940.61523661 -18796.15734617
entropy T*S EENTRO = 0.04981186
eigenvalues EBANDS = -2134.80169397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41825240 eV
energy without entropy = -383.46806426 energy(sigma->0) = -383.43485635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4438698E-02 (-0.2319937E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1474774 magnetization
Broyden mixing:
rms(total) = 0.51482E-02 rms(broyden)= 0.51457E-02
rms(prec ) = 0.57139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
6.7087 3.0961 2.1694 2.1694 1.1794 1.1794 1.0758 1.0758 0.8878 0.8878
0.8438 0.8438 0.7000 0.7000 0.5388 0.5388 0.3586 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20977.84113649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34255283
PAW double counting = 18942.34874617 -18797.88948817
entropy T*S EENTRO = 0.05001225
eigenvalues EBANDS = -2133.75504315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42269110 eV
energy without entropy = -383.47270335 energy(sigma->0) = -383.43936185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2132542E-02 (-0.1393960E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1476769 magnetization
Broyden mixing:
rms(total) = 0.25890E-02 rms(broyden)= 0.25612E-02
rms(prec ) = 0.29177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
6.9971 3.3414 2.3226 2.0647 1.2243 1.2243 1.1182 1.1182 0.8916 0.8916
0.9079 0.8508 0.8508 0.7087 0.7087 0.5389 0.5389 0.3586 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20978.06550614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33880907
PAW double counting = 18943.42525078 -18798.96536695
entropy T*S EENTRO = 0.04996056
eigenvalues EBANDS = -2133.52963642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42482364 eV
energy without entropy = -383.47478419 energy(sigma->0) = -383.44147716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1696592E-02 (-0.8335003E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1476983 magnetization
Broyden mixing:
rms(total) = 0.22276E-02 rms(broyden)= 0.22238E-02
rms(prec ) = 0.24645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
7.2071 3.6289 2.3402 2.0922 1.3906 1.3906 1.1905 1.1905 0.9239 0.9239
0.7089 0.7089 0.8851 0.8018 0.8018 0.7708 0.5391 0.5391 0.3586 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20978.27481076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33690002
PAW double counting = 18945.07792441 -18800.61837993
entropy T*S EENTRO = 0.05004063
eigenvalues EBANDS = -2133.31986005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42652023 eV
energy without entropy = -383.47656086 energy(sigma->0) = -383.44320044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8155145E-03 (-0.2229919E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1476837 magnetization
Broyden mixing:
rms(total) = 0.30445E-02 rms(broyden)= 0.30422E-02
rms(prec ) = 0.33401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
7.7290 4.0576 2.4522 2.4522 1.5786 1.5786 1.2095 1.2095 0.9635 0.9635
1.0151 0.8582 0.8582 0.7053 0.7053 0.7899 0.7899 0.5389 0.5389 0.3586
0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20978.39020741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33592866
PAW double counting = 18945.67326370 -18801.21392328
entropy T*S EENTRO = 0.05007869
eigenvalues EBANDS = -2133.20414156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42733574 eV
energy without entropy = -383.47741443 energy(sigma->0) = -383.44402864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9954160E-03 (-0.6365051E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1475802 magnetization
Broyden mixing:
rms(total) = 0.15247E-02 rms(broyden)= 0.15190E-02
rms(prec ) = 0.16727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
8.0412 4.6026 2.5564 2.5564 1.5878 1.2863 1.2863 1.1890 1.1890 1.0365
1.0365 0.8902 0.8902 0.7032 0.7032 0.3586 0.3586 0.5389 0.5389 0.7685
0.7685 0.8212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20978.49589647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33439223
PAW double counting = 18945.30860539 -18800.84902427
entropy T*S EENTRO = 0.04998913
eigenvalues EBANDS = -2133.09806264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42833116 eV
energy without entropy = -383.47832029 energy(sigma->0) = -383.44499420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3077506E-03 (-0.1931248E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1475610 magnetization
Broyden mixing:
rms(total) = 0.82501E-03 rms(broyden)= 0.82113E-03
rms(prec ) = 0.91708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
8.2936 4.6545 2.6099 2.6099 1.6870 1.6870 1.3035 1.3035 1.1456 1.0612
1.0612 0.8583 0.8583 0.8747 0.8747 0.7030 0.7030 0.3586 0.3586 0.5389
0.5389 0.7658 0.7658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20978.52038740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33393492
PAW double counting = 18944.85998005 -18800.40045212
entropy T*S EENTRO = 0.05001147
eigenvalues EBANDS = -2133.07339128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42863891 eV
energy without entropy = -383.47865038 energy(sigma->0) = -383.44530940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1545965E-03 (-0.7008019E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1475622 magnetization
Broyden mixing:
rms(total) = 0.52726E-03 rms(broyden)= 0.52628E-03
rms(prec ) = 0.59270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
8.3559 4.9350 2.6249 2.6249 1.7409 1.7409 1.3194 1.3194 1.1261 1.1261
1.1017 0.8824 0.8824 0.9347 0.9347 0.7030 0.7030 0.3586 0.3586 0.5389
0.5389 0.9202 0.7259 0.7259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20978.53002946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33356418
PAW double counting = 18944.28601156 -18799.82638732
entropy T*S EENTRO = 0.05000735
eigenvalues EBANDS = -2133.06362528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42879351 eV
energy without entropy = -383.47880085 energy(sigma->0) = -383.44546262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1055031E-03 (-0.3493754E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1475557 magnetization
Broyden mixing:
rms(total) = 0.27943E-03 rms(broyden)= 0.27683E-03
rms(prec ) = 0.31685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5685
8.5153 5.2433 2.7206 2.7206 1.5552 1.5552 1.3989 1.3989 1.4434 1.4434
1.1588 1.0007 1.0007 0.8677 0.8677 0.3586 0.3586 0.7030 0.7030 0.5389
0.5389 0.8405 0.8405 0.7206 0.7206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20978.53566045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33355473
PAW double counting = 18944.13705053 -18799.67752317
entropy T*S EENTRO = 0.05000860
eigenvalues EBANDS = -2133.05799472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42889901 eV
energy without entropy = -383.47890761 energy(sigma->0) = -383.44556854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7112452E-04 (-0.3144521E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1475425 magnetization
Broyden mixing:
rms(total) = 0.26845E-03 rms(broyden)= 0.26811E-03
rms(prec ) = 0.29299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
8.5081 5.5325 2.8455 2.5563 1.9405 1.9405 1.2895 1.2895 1.2223 1.1681
1.1681 1.1281 1.1281 0.8877 0.8877 0.8978 0.8978 0.7029 0.7029 0.3586
0.3586 0.5389 0.5389 0.8595 0.7118 0.7118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20978.54421207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33362268
PAW double counting = 18944.21354452 -18799.75409728
entropy T*S EENTRO = 0.05001326
eigenvalues EBANDS = -2133.04950672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42897014 eV
energy without entropy = -383.47898340 energy(sigma->0) = -383.44564122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3376204E-04 (-0.1297737E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1475436 magnetization
Broyden mixing:
rms(total) = 0.23789E-03 rms(broyden)= 0.23768E-03
rms(prec ) = 0.25936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6016
8.5920 5.8915 3.0079 2.5008 2.2101 1.9317 1.9317 1.3723 1.3723 1.1648
1.1648 1.1093 1.1093 0.3586 0.3586 0.8688 0.8688 0.7029 0.7029 0.5389
0.5389 0.8644 0.8644 0.8871 0.8871 0.7210 0.7210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20978.54380899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33353811
PAW double counting = 18944.23409317 -18799.77466581
entropy T*S EENTRO = 0.05001336
eigenvalues EBANDS = -2133.04983920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42900390 eV
energy without entropy = -383.47901726 energy(sigma->0) = -383.44567502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3532690E-04 (-0.1165274E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1475453 magnetization
Broyden mixing:
rms(total) = 0.31304E-03 rms(broyden)= 0.31285E-03
rms(prec ) = 0.34202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6334
8.6130 6.3257 3.6611 2.6103 2.4237 1.8024 1.8024 1.4338 1.4338 1.1785
1.1785 1.0826 1.0826 1.0587 0.9546 0.9546 0.8701 0.8701 0.3586 0.3586
0.7028 0.7028 0.5389 0.5389 0.8803 0.8803 0.7189 0.7189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20978.54872908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33352879
PAW double counting = 18944.08067579 -18799.62125339
entropy T*S EENTRO = 0.05000907
eigenvalues EBANDS = -2133.04493586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42903922 eV
energy without entropy = -383.47904829 energy(sigma->0) = -383.44570891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1833745E-04 (-0.7361111E-07)
number of electron 184.0000091 magnetization
augmentation part 6.1475496 magnetization
Broyden mixing:
rms(total) = 0.17871E-03 rms(broyden)= 0.17859E-03
rms(prec ) = 0.19385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
8.6876 6.4039 3.9766 2.5354 2.4299 1.9545 1.9545 1.2019 1.2019 1.2558
1.2558 1.3345 1.0654 1.0654 1.0014 1.0014 0.8735 0.8735 0.3586 0.3586
0.7029 0.7029 0.5389 0.5389 0.8431 0.8431 0.8868 0.7277 0.7277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20978.55766973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33361110
PAW double counting = 18944.08798706 -18799.62855924
entropy T*S EENTRO = 0.05001097
eigenvalues EBANDS = -2133.03610319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42905756 eV
energy without entropy = -383.47906853 energy(sigma->0) = -383.44572788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6056902E-05 (-0.3493977E-07)
number of electron 184.0000091 magnetization
augmentation part 6.1475496 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.07995987
-Hartree energ DENC = -20978.56294842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33368105
PAW double counting = 18944.16008602 -18799.70066918
entropy T*S EENTRO = 0.05001215
eigenvalues EBANDS = -2133.03089070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42906362 eV
energy without entropy = -383.47907577 energy(sigma->0) = -383.44573434
--------------------------------------------------------------------------------------------------------
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 -57.5697 2 -57.4106 3 -57.9569 4 -57.6552 5 -57.5551
6 -58.0400 7 -93.0493 8 -93.5085 9 -93.0380 10 -92.7762
11 -92.7618 12 -93.1751 13 -93.5923 14 -93.1295 15 -92.8195
16 -92.7954 17 -79.3559 18 -79.6982 19 -80.4197 20 -80.2317
21 -79.5489 22 -79.8112 23 -80.5157 24 -80.3085 25 -71.9671
26 -72.2173 27 -72.2170 28 -71.9316 29 -72.1499 30 -72.3213
31 -41.6877 32 -41.5928 33 -43.4049 34 -41.2070 35 -41.1631
36 -41.2678 37 -41.7551 38 -41.7902 39 -41.7240 40 -44.7392
41 -44.6753 42 -39.7334 43 -39.7248 44 -39.7078 45 -39.7367
46 -39.7149 47 -39.7929 48 -42.9125 49 -42.9256 50 -42.8679
51 -42.9371 52 -41.7891 53 -41.7076 54 -43.5720 55 -41.4121
56 -41.3700 57 -41.4848 58 -41.8355 59 -41.8622 60 -41.8093
61 -44.8373 62 -44.7580 63 -39.9297 64 -39.8273 65 -39.8476
66 -39.8375 67 -39.7325 68 -39.8135 69 -42.9525 70 -42.9698
71 -43.0168 72 -43.0227
E-fermi : -5.1788 XC(G=0): -1.0282 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0796 2.00000
2 -24.9931 2.00000
3 -24.5334 2.00000
4 -24.4361 2.00000
5 -24.1768 2.00000
6 -24.0515 2.00000
7 -23.6643 2.00000
8 -23.5191 2.00000
9 -20.5217 2.00000
10 -20.5091 2.00000
11 -20.3354 2.00000
12 -20.3212 2.00000
13 -19.5460 2.00000
14 -19.5281 2.00000
15 -17.3228 2.00000
16 -17.2160 2.00000
17 -16.8392 2.00000
18 -16.6874 2.00000
19 -16.4286 2.00000
20 -16.2624 2.00000
21 -13.7249 2.00000
22 -13.5814 2.00000
23 -13.3811 2.00000
24 -13.2156 2.00000
25 -12.7989 2.00000
26 -12.7596 2.00000
27 -12.5776 2.00000
28 -12.4988 2.00000
29 -12.2763 2.00000
30 -12.1147 2.00000
31 -11.7159 2.00000
32 -11.6038 2.00000
33 -11.4253 2.00000
34 -11.3540 2.00000
35 -11.3377 2.00000
36 -11.2820 2.00000
37 -10.5649 2.00000
38 -10.5113 2.00000
39 -10.2682 2.00000
40 -10.1648 2.00000
41 -10.0344 2.00000
42 -9.9135 2.00000
43 -9.8726 2.00000
44 -9.7738 2.00000
45 -9.6598 2.00000
46 -9.6529 2.00000
47 -9.5458 2.00000
48 -9.5197 2.00000
49 -9.4350 2.00000
50 -9.3876 2.00000
51 -9.3063 2.00000
52 -9.2102 2.00000
53 -9.1515 2.00000
54 -9.0858 2.00000
55 -9.0697 2.00000
56 -8.9214 2.00000
57 -8.8256 2.00000
58 -8.6967 2.00000
59 -8.6327 2.00000
60 -8.6289 2.00000
61 -8.4831 2.00000
62 -8.4368 2.00000
63 -8.2178 2.00000
64 -8.1742 2.00000
65 -8.1250 2.00000
66 -8.0574 2.00000
67 -7.9183 2.00000
68 -7.9099 2.00000
69 -7.8729 2.00000
70 -7.7769 2.00000
71 -7.5411 2.00000
72 -7.4594 2.00000
73 -7.4495 2.00000
74 -7.3406 2.00000
75 -7.2067 2.00000
76 -7.1216 2.00000
77 -7.0615 2.00000
78 -7.0230 2.00000
79 -6.8858 2.00000
80 -6.8398 2.00000
81 -6.7920 2.00000
82 -6.7143 2.00000
83 -6.7127 2.00000
84 -6.5486 2.00000
85 -6.1070 2.00000
86 -6.0501 2.00000
87 -5.9305 2.00000
88 -5.8777 2.00001
89 -5.3913 2.06088
90 -5.3779 2.04930
91 -5.3427 1.98967
92 -5.3134 1.90014
93 -0.8356 -0.00000
94 -0.7556 -0.00000
95 -0.3767 -0.00000
96 -0.3032 -0.00000
97 -0.1941 -0.00000
98 -0.1091 -0.00000
99 -0.0405 -0.00000
100 -0.0017 -0.00000
101 0.1557 0.00000
102 0.2546 0.00000
103 0.2831 0.00000
104 0.3450 0.00000
105 0.3885 0.00000
106 0.4077 0.00000
107 0.5216 0.00000
108 0.5430 0.00000
109 0.5672 0.00000
110 0.6215 0.00000
111 0.6540 0.00000
112 0.6741 0.00000
113 0.6819 0.00000
114 0.7094 0.00000
115 0.7548 0.00000
116 0.7864 0.00000
117 0.8085 0.00000
118 0.8234 0.00000
119 0.8450 0.00000
120 0.8632 0.00000
121 0.9129 0.00000
122 0.9212 0.00000
123 0.9451 0.00000
124 1.0573 0.00000
125 1.0757 0.00000
126 1.0853 0.00000
127 1.0939 0.00000
128 1.1215 0.00000
129 1.1680 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.100 0.202 -0.037 0.015 0.031 -0.006
-3.069 1.327 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -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 4954.13338 4142.05522 5524.87860 662.29534 -459.60462 1324.54582
Hartree 6925.64558 6275.37822 7777.54545 564.91485 -388.62050 1277.45269
E(xc) -723.89407 -724.23297 -724.01751 0.25763 -0.29547 -0.04821
Local -13870.44201-12406.67202-15270.55011 -1220.18243 826.87564 -2604.51574
n-local -65.40101 -62.72528 -64.50862 -0.16003 -0.25390 -1.67386
augment 10.92120 10.18903 10.06036 -0.35056 1.44655 -0.02155
Kinetic 2746.62035 2742.50780 2722.66453 -6.28193 20.55298 4.88298
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6538433 -10.7372653 -11.1645661 0.4928697 0.1006883 0.6221241
in kB -1.7185743 -1.9114448 -1.9875127 0.0877405 0.0179245 0.1107503
external PRESSURE = -1.8725106 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
-----------------------------------------------------------------------------------------------
0.994E+02 -.311E+02 -.106E+03 -.982E+02 0.297E+02 0.103E+03 -.118E+01 0.136E+01 0.328E+01 -.285E-04 -.182E-04 0.865E-04
0.584E+02 0.183E+03 0.278E+02 -.581E+02 -.180E+03 -.275E+02 -.305E+00 -.304E+01 -.273E+00 0.331E-04 -.800E-04 -.144E-05
0.155E+03 0.112E+03 0.249E+02 -.153E+03 -.109E+03 -.247E+02 -.166E+01 -.258E+01 -.246E+00 -.550E-04 -.161E-04 0.976E-05
-.134E+03 -.311E+02 -.104E+03 0.131E+03 0.314E+02 0.102E+03 0.260E+01 -.274E+00 0.258E+01 -.187E-04 0.331E-04 0.233E-05
0.666E+02 -.645E+02 -.101E+03 -.637E+02 0.640E+02 0.994E+02 -.287E+01 0.546E+00 0.109E+01 -.424E-04 0.639E-04 0.209E-04
0.521E+02 -.151E+03 -.632E+02 -.499E+02 0.150E+03 0.620E+02 -.219E+01 0.166E+01 0.123E+01 -.270E-04 -.226E-04 0.923E-04
0.852E+02 0.550E+02 -.731E+00 -.873E+02 -.568E+02 -.798E+00 0.213E+01 0.179E+01 0.151E+01 0.804E-05 -.328E-04 -.383E-04
0.117E+03 0.232E+02 -.215E+02 -.118E+03 -.260E+02 0.231E+02 0.140E+00 0.285E+01 -.165E+01 0.568E-05 -.202E-04 0.158E-04
-.201E+02 -.160E+03 0.261E+02 0.218E+02 0.162E+03 -.273E+02 -.165E+01 -.243E+01 0.128E+01 -.386E-04 0.164E-03 -.203E-04
-.439E+02 0.984E+02 0.773E+02 0.454E+02 -.990E+02 -.781E+02 -.156E+01 0.620E+00 0.798E+00 0.218E-03 -.104E-03 -.118E-03
0.192E+02 0.163E+03 -.777E+02 -.194E+02 -.166E+03 0.790E+02 0.205E+00 0.215E+01 -.128E+01 -.224E-03 -.192E-04 0.364E-03
-.420E+02 -.515E+02 -.465E+02 0.402E+02 0.544E+02 0.473E+02 0.179E+01 -.292E+01 -.782E+00 0.298E-04 -.295E-04 -.384E-04
-.427E+02 -.906E+02 -.556E+02 0.407E+02 0.901E+02 0.583E+02 0.198E+01 0.417E+00 -.265E+01 -.646E-04 -.803E-04 0.410E-05
-.212E+03 0.103E+03 0.510E+02 0.214E+03 -.105E+03 -.525E+02 -.196E+01 0.225E+01 0.150E+01 -.588E-04 -.130E-03 -.223E-03
0.507E+02 0.103E+03 0.889E+02 -.525E+02 -.103E+03 -.905E+02 0.185E+01 0.489E+00 0.176E+01 0.209E-03 -.187E-03 -.599E-04
0.719E+02 0.113E+03 -.103E+03 -.732E+02 -.113E+03 0.105E+03 0.149E+01 0.283E+00 -.172E+01 -.248E-03 -.131E-03 -.688E-03
-.838E+02 -.643E+02 0.262E+03 0.120E+03 0.614E+02 -.272E+03 -.359E+02 0.290E+01 0.105E+02 0.123E-03 -.734E-04 -.657E-04
0.784E+02 -.562E+02 -.104E+03 -.852E+02 0.534E+02 0.122E+03 0.687E+01 0.281E+01 -.177E+02 0.818E-04 -.151E-05 0.101E-03
0.659E+02 -.112E+03 0.243E+03 -.321E+02 0.103E+03 -.241E+03 -.338E+02 0.866E+01 -.166E+01 0.158E-04 -.950E-04 -.754E-04
0.235E+03 -.228E+03 -.521E+02 -.219E+03 0.261E+03 0.436E+02 -.159E+02 -.332E+02 0.852E+01 -.761E-04 -.811E-04 0.146E-03
-.352E+02 0.191E+02 0.294E+03 0.193E+02 -.477E+02 -.312E+03 0.160E+02 0.286E+02 0.182E+02 0.226E-04 -.686E-05 -.182E-03
-.212E+03 0.466E+02 -.826E+02 0.217E+03 -.451E+02 0.972E+02 -.507E+01 -.149E+01 -.146E+02 0.414E-04 0.426E-04 -.224E-03
-.869E+02 -.120E+03 0.251E+03 0.761E+02 0.874E+02 -.257E+03 0.108E+02 0.328E+02 0.556E+01 0.426E-05 -.622E-04 -.128E-03
-.311E+03 -.173E+03 -.273E+02 0.337E+03 0.159E+03 0.392E+01 -.264E+02 0.140E+02 0.234E+02 -.153E-03 -.265E-04 0.963E-04
-.119E+01 0.515E+02 -.798E+01 0.994E+00 -.530E+02 0.854E+01 0.200E+00 0.158E+01 -.600E+00 -.521E-04 -.465E-04 0.905E-04
0.992E+02 0.415E+02 -.204E+03 -.981E+02 -.567E+02 0.207E+03 -.109E+01 0.153E+02 -.322E+01 -.329E-04 -.142E-03 0.801E-04
0.219E+02 -.124E+03 0.766E+02 -.367E+02 0.125E+03 -.825E+02 0.148E+02 -.131E+01 0.592E+01 0.211E-04 0.770E-04 -.474E-04
-.437E+02 0.131E+03 0.335E+00 0.426E+02 -.132E+03 -.228E-02 0.101E+01 0.670E+00 -.427E+00 0.655E-05 -.276E-03 -.538E-03
-.705E+02 0.800E+02 -.211E+03 0.571E+02 -.853E+02 0.217E+03 0.130E+02 0.520E+01 -.563E+01 0.202E-03 0.658E-04 -.371E-03
-.743E+02 0.185E+03 0.101E+03 0.604E+02 -.186E+03 -.107E+03 0.139E+02 0.128E+01 0.604E+01 -.102E-03 0.293E-04 -.310E-04
0.443E+02 0.278E+02 -.719E+02 -.459E+02 -.305E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 -.103E-04 0.412E-05 0.280E-04
0.941E+01 -.738E+02 -.427E+02 -.828E+01 0.787E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.737E-05 -.917E-05 0.264E-04
0.456E+02 -.467E+02 0.775E+02 -.518E+02 0.501E+02 -.814E+02 0.614E+01 -.339E+01 0.394E+01 0.341E-04 -.198E-04 -.400E-05
0.268E+02 0.633E+02 -.495E+02 -.275E+02 -.656E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 0.104E-04 -.148E-04 -.175E-06
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0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.171E+01 0.327E+01 0.181E-04 -.189E-04 -.764E-06
0.720E+02 0.143E+02 0.469E+02 -.759E+02 -.137E+02 -.505E+02 0.388E+01 -.560E+00 0.367E+01 -.991E-05 -.197E-05 -.718E-05
0.568E+02 0.405E+02 -.475E+02 -.591E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.451E+01 -.147E-04 0.953E-06 0.246E-04
0.317E+01 0.677E+02 0.277E+02 0.800E-01 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 -.886E-06 -.102E-04 -.805E-05
0.645E+02 -.601E+02 0.932E+02 -.691E+02 0.641E+02 -.988E+02 0.458E+01 -.400E+01 0.565E+01 0.160E-04 -.232E-04 -.659E-05
0.113E+03 0.328E+00 -.450E+02 -.121E+03 -.220E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.248E-04 -.147E-04 0.372E-04
-.112E+02 -.345E+02 0.490E+02 0.122E+02 0.353E+02 -.519E+02 -.103E+01 -.869E+00 0.286E+01 0.142E-04 0.122E-04 -.991E-05
0.903E+01 -.628E+02 -.273E+02 -.908E+01 0.653E+02 0.292E+02 0.555E-01 -.245E+01 -.189E+01 0.215E-05 0.709E-05 0.160E-04
-.110E+02 0.407E+02 -.881E+01 0.125E+02 -.428E+02 0.104E+02 -.149E+01 0.209E+01 -.161E+01 0.457E-05 -.285E-04 -.234E-04
-.554E+01 0.234E+02 0.572E+02 0.565E+01 -.242E+02 -.602E+02 -.151E+00 0.739E+00 0.298E+01 0.154E-04 -.239E-04 -.170E-04
0.267E+02 0.601E+02 -.174E+01 -.287E+02 -.622E+02 0.485E+00 0.194E+01 0.205E+01 0.126E+01 0.221E-05 0.618E-05 0.325E-04
-.157E+02 0.441E+02 -.322E+02 0.182E+02 -.456E+02 0.334E+02 -.247E+01 0.145E+01 -.123E+01 -.284E-04 0.881E-05 0.240E-05
0.866E+02 -.192E+02 -.263E+02 -.933E+02 0.214E+02 0.251E+02 0.674E+01 -.225E+01 0.114E+01 0.158E-03 -.615E-04 0.437E-04
-.181E+02 -.433E+02 -.789E+02 0.215E+02 0.475E+02 0.836E+02 -.338E+01 -.421E+01 -.471E+01 -.867E-04 -.102E-03 -.106E-03
-.412E+02 -.366E+02 0.687E+02 0.463E+02 0.385E+02 -.733E+02 -.512E+01 -.196E+01 0.463E+01 0.879E-05 0.697E-05 -.294E-04
0.432E+01 -.544E+02 -.597E+02 -.335E+01 0.576E+02 0.660E+02 -.104E+01 -.313E+01 -.638E+01 -.389E-05 0.126E-04 0.103E-04
-.211E+02 -.107E+02 -.860E+02 0.205E+02 0.107E+02 0.912E+02 0.612E+00 -.764E-01 -.522E+01 -.740E-05 0.159E-04 -.202E-05
-.947E+02 0.160E+02 -.768E+01 0.997E+02 -.178E+02 0.684E+01 -.491E+01 0.183E+01 0.849E+00 -.215E-04 0.439E-05 -.643E-05
-.378E+02 -.625E+02 0.757E+02 0.408E+02 0.693E+02 -.786E+02 -.304E+01 -.681E+01 0.295E+01 0.530E-05 0.189E-05 -.382E-04
0.128E+02 -.539E+01 -.830E+02 -.128E+02 0.446E+01 0.884E+02 0.922E-01 0.970E+00 -.531E+01 -.201E-04 0.285E-04 0.207E-04
0.360E+02 0.256E+02 0.265E+01 -.391E+02 -.294E+02 -.495E+01 0.308E+01 0.383E+01 0.238E+01 -.144E-04 0.168E-05 -.691E-05
0.391E+02 -.669E+02 -.106E+02 -.413E+02 0.715E+02 0.971E+01 0.219E+01 -.471E+01 0.890E+00 -.147E-04 0.125E-04 0.107E-04
0.108E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.172E+00 -.493E+01 0.214E+01 -.688E-05 -.226E-04 0.213E-04
0.379E+01 -.359E+02 -.736E+02 -.356E+01 0.364E+02 0.789E+02 -.227E+00 -.560E+00 -.532E+01 -.695E-05 -.417E-05 0.379E-04
0.616E+02 -.156E+02 -.381E+00 -.663E+02 0.133E+02 -.724E+00 0.474E+01 0.232E+01 0.110E+01 -.736E-05 -.639E-05 0.167E-04
-.361E+02 -.891E+02 0.870E+02 0.382E+02 0.953E+02 -.921E+02 -.206E+01 -.627E+01 0.505E+01 -.237E-05 -.200E-04 -.348E-04
-.376E+02 -.904E+02 -.712E+02 0.380E+02 0.965E+02 0.769E+02 -.331E+00 -.605E+01 -.571E+01 -.155E-04 0.223E-04 0.576E-04
-.475E+02 0.152E+02 0.516E+02 0.482E+02 -.154E+02 -.546E+02 -.726E+00 0.153E+00 0.299E+01 0.162E-05 -.350E-04 -.274E-04
-.721E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.833E+00 -.171E+01 0.324E-04 -.227E-04 -.628E-04
0.365E+02 0.451E+02 0.219E+00 -.392E+02 -.464E+02 0.777E+00 0.263E+01 0.134E+01 -.991E+00 0.388E-04 -.163E-04 -.413E-04
0.598E+01 0.206E+01 0.532E+02 -.653E+01 -.249E+00 -.557E+02 0.541E+00 -.180E+01 0.249E+01 0.253E-04 -.493E-04 0.114E-04
0.351E+02 -.182E+01 -.293E+02 -.374E+02 0.381E+01 0.295E+02 0.231E+01 -.201E+01 -.211E+00 -.726E-04 0.228E-04 -.694E-04
0.175E+02 0.580E+02 -.255E+02 -.186E+02 -.609E+02 0.258E+02 0.109E+01 0.287E+01 -.402E+00 -.359E-04 -.627E-04 -.941E-04
-.288E+02 -.581E+02 -.559E+02 0.302E+02 0.652E+02 0.577E+02 -.129E+01 -.697E+01 -.171E+01 0.541E-04 0.262E-03 0.332E-04
-.766E+02 0.580E+02 -.454E+02 0.825E+02 -.624E+02 0.470E+02 -.575E+01 0.425E+01 -.153E+01 0.222E-03 -.152E-03 0.724E-05
-.708E+02 0.119E+02 0.648E+02 0.759E+02 -.104E+02 -.695E+02 -.514E+01 -.153E+01 0.474E+01 -.956E-04 -.318E-05 0.938E-04
-.356E+02 0.834E+02 -.328E+02 0.375E+02 -.887E+02 0.370E+02 -.194E+01 0.534E+01 -.428E+01 -.470E-04 0.121E-03 -.759E-04
-----------------------------------------------------------------------------------------------
0.377E+02 -.577E+02 -.324E+02 0.291E-12 0.000E+00 -.711E-14 -.377E+02 0.577E+02 0.324E+02 -.852E-04 -.140E-02 -.188E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39043 10.54551 4.83855 -0.004149 -0.000700 -0.011407
7.94792 7.94104 4.10734 0.005953 -0.003064 0.004190
4.04272 9.11981 3.35807 0.007524 0.004804 0.000227
19.43097 12.77691 7.34979 0.030280 0.003087 0.015196
16.55705 11.62458 7.40834 -0.012319 0.055412 -0.015992
17.91898 15.51391 7.34891 -0.004027 0.001398 0.000045
8.00781 9.80480 4.21205 -0.031878 -0.008603 -0.023788
4.98949 10.71407 3.62395 -0.005572 0.000293 0.002592
10.74921 10.79061 5.35309 -0.018600 -0.014372 0.007033
13.40929 9.49410 5.34609 -0.013670 -0.005675 -0.067074
11.17933 8.44524 7.22205 0.010625 0.002737 -0.001671
18.25114 11.50183 6.64374 -0.001980 -0.040332 0.029300
19.34746 14.50773 6.67664 0.019952 -0.010264 -0.004830
19.14214 8.44125 6.57742 0.019653 0.025505 0.066975
17.19480 6.41239 5.52099 0.010811 0.060262 0.082255
17.03781 7.33031 8.44395 0.106895 0.083081 0.143209
8.38484 10.46324 2.74295 0.012614 -0.016440 0.004045
9.20364 10.21240 5.27646 0.043427 0.026989 0.025487
5.72252 11.23319 2.20980 -0.012613 0.009821 -0.012816
3.92835 11.93504 4.03048 -0.008927 -0.005323 0.007869
18.14946 11.66428 4.99833 -0.011999 0.019269 0.032808
18.82815 9.99962 6.99659 0.032476 0.022805 -0.009318
19.21605 14.28890 5.02007 0.002839 0.006730 0.006279
20.77571 15.33385 6.91144 0.011462 0.007037 -0.028685
11.78586 9.52728 5.97799 0.002010 0.014791 -0.036697
10.30643 9.20288 8.50263 0.016146 0.005433 0.007901
14.02323 11.10940 5.40452 -0.054682 -0.040558 -0.008603
17.78260 7.39942 6.85194 -0.034954 -0.055445 -0.094597
18.10319 7.70868 9.74871 -0.347276 -0.080602 -0.200608
18.24122 5.15896 4.95935 0.092715 -0.093333 0.010595
6.04143 9.97337 5.71547 0.001636 0.002554 0.000646
6.62585 11.56244 5.20038 0.000900 -0.002693 -0.003429
7.62091 10.86947 2.28268 -0.008664 0.001348 -0.006703
7.79309 7.48041 5.09458 -0.004107 -0.001810 -0.000588
8.89960 7.56025 3.70596 -0.004716 -0.003354 0.000336
7.14468 7.60042 3.43635 -0.002151 -0.001991 -0.000859
3.24742 9.24539 2.60748 -0.002562 -0.001452 -0.003564
3.57624 8.76635 4.29115 -0.000787 0.000066 -0.000876
4.71411 8.32308 3.00387 -0.004142 -0.004721 -0.000872
5.16648 11.69468 1.56188 0.004579 -0.006078 0.011479
3.07655 11.68766 4.42105 0.008873 -0.006884 -0.001047
11.24182 11.18928 4.00564 -0.013253 -0.001973 -0.002114
10.71734 11.96714 6.27023 -0.002000 -0.007640 -0.000976
14.14728 8.46283 6.14743 -0.000785 0.042944 -0.030428
13.48499 9.13401 3.89688 -0.038089 -0.047514 0.025684
10.23752 7.46301 6.61560 -0.017842 -0.020836 0.005691
12.36701 7.76219 7.80741 -0.007519 -0.000232 0.002126
9.35874 9.53328 8.33573 -0.006958 0.001871 0.002135
10.78736 9.81284 9.16088 -0.015083 -0.010738 -0.013611
14.76084 11.38027 4.75523 -0.015563 0.001625 -0.017838
14.18210 11.54367 6.31192 -0.071521 0.038559 -0.074490
19.29518 12.80188 8.44495 0.040746 0.012197 -0.005983
20.45149 12.40172 7.16383 0.063589 0.030428 0.013045
18.52859 12.50417 4.66180 -0.021507 -0.010994 0.010007
16.54989 11.43386 8.49037 0.066707 0.032553 0.035007
15.93381 10.85733 6.92859 -0.018673 -0.008700 0.076092
16.10079 12.61232 7.21877 0.034633 -0.099607 0.044665
17.89582 16.52218 6.90759 0.001011 0.005208 -0.001032
17.98024 15.62470 8.44303 0.004618 0.001840 -0.002058
16.95654 15.03130 7.12126 0.003815 -0.000864 -0.001148
19.45772 15.03603 4.45028 0.001136 0.003223 -0.011375
20.78532 16.03296 7.58155 0.007373 0.033013 0.021746
19.48708 8.34230 5.12748 0.004237 -0.007178 -0.026066
20.31797 8.03645 7.40128 0.000703 -0.008063 -0.011640
15.94231 5.77562 6.01633 -0.014089 -0.007365 0.003956
16.94990 7.27131 4.33067 -0.006117 0.017682 -0.024831
15.92329 8.31971 8.54574 0.008488 -0.020513 -0.002946
16.52577 5.94234 8.62361 -0.008267 -0.023579 -0.003422
18.29196 8.67703 9.97558 0.048266 0.166743 0.046930
18.90548 7.12630 9.94846 0.201441 -0.121097 0.053554
18.98253 5.38159 4.29703 -0.043663 -0.011116 0.029816
18.52950 4.40165 5.57893 -0.037429 0.070393 -0.064941
-----------------------------------------------------------------------------------
total drift: -0.009939 0.000738 0.027554
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4290636184 eV
energy without entropy= -383.4790757727 energy(sigma->0) = -383.44573434
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.496 0.013 2.182
5 0.673 1.509 0.017 2.199
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.318 1.948
9 0.678 0.960 0.265 1.903
10 0.679 0.984 0.238 1.901
11 0.679 0.982 0.235 1.896
12 0.666 0.964 0.338 1.968
13 0.672 0.960 0.318 1.950
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.978 0.235 1.892
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.211
27 0.967 2.231 0.014 3.212
28 0.975 2.195 0.006 3.175
29 0.961 2.244 0.014 3.219
30 0.964 2.231 0.014 3.209
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 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.163 0.004 0.000 0.167
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 731.504
User time (sec): 657.767
System time (sec): 73.737
Elapsed time (sec): 734.263
Maximum memory used (kb): 1303540.
Average memory used (kb): N/A
Minor page faults: 373211
Major page faults: 0
Voluntary context switches: 12865