./iterations/neb0_image07_iter7_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:05:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.370 0.576 0.412- 31 1.10 32 1.10 8 1.87 7 1.88
2 0.365 0.464 0.557- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.461 0.504 0.393- 37 1.07 39 1.08 38 1.09 8 1.87
4 0.621 0.617 0.351- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.589 0.523 0.504- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.634 0.723 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.346 0.549 0.522- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.431 0.585 0.407- 20 1.68 19 1.69 3 1.87 1 1.87
9 0.241 0.552 0.557- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.199 0.465 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.222 0.406 0.516- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.555 0.389- 22 1.64 21 1.65 5 1.86 4 1.87
13 0.616 0.706 0.388- 24 1.66 23 1.69 4 1.86 6 1.87
14 0.573 0.430 0.249- 63 1.49 64 1.49 22 1.64 28 1.73
15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.640 0.326 0.317- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.359 0.606 0.598- 33 0.98 7 1.66
18 0.291 0.547 0.515- 9 1.64 7 1.65
19 0.444 0.622 0.506- 40 0.97 8 1.69
20 0.444 0.638 0.324- 41 0.98 8 1.68
21 0.531 0.593 0.383- 54 0.98 12 1.65
22 0.579 0.490 0.322- 12 1.64 14 1.64
23 0.561 0.720 0.376- 61 0.97 13 1.69
24 0.644 0.755 0.318- 62 0.97 13 1.66
25 0.221 0.474 0.591- 9 1.74 10 1.75 11 1.76
26 0.216 0.427 0.405- 48 1.02 49 1.02 11 1.72
27 0.148 0.504 0.718- 50 1.02 51 1.02 10 1.73
28 0.585 0.352 0.292- 14 1.73 16 1.75 15 1.76
29 0.681 0.372 0.266- 69 1.02 70 1.02 16 1.72
30 0.517 0.252 0.228- 72 1.02 71 1.02 15 1.72
31 0.360 0.540 0.359- 1 1.10
32 0.354 0.624 0.395- 1 1.10
33 0.389 0.624 0.589- 17 0.98
34 0.356 0.425 0.508- 2 1.10
35 0.349 0.450 0.621- 2 1.10
36 0.401 0.462 0.567- 2 1.10
37 0.497 0.514 0.390- 3 1.07
38 0.452 0.481 0.329- 3 1.09
39 0.456 0.470 0.448- 3 1.08
40 0.475 0.636 0.513- 19 0.97
41 0.476 0.640 0.312- 20 0.98
42 0.239 0.596 0.637- 9 1.50
43 0.212 0.580 0.485- 9 1.49
44 0.192 0.392 0.713- 10 1.49
45 0.230 0.494 0.764- 10 1.49
46 0.265 0.369 0.522- 11 1.49
47 0.184 0.361 0.542- 11 1.49
48 0.243 0.442 0.369- 26 1.02
49 0.188 0.450 0.383- 26 1.02
50 0.147 0.554 0.733- 27 1.02
51 0.120 0.491 0.685- 27 1.02
52 0.655 0.599 0.370- 4 1.10
53 0.621 0.618 0.278- 4 1.10
54 0.531 0.642 0.379- 21 0.98
55 0.621 0.496 0.506- 5 1.10
56 0.563 0.487 0.524- 5 1.10
57 0.590 0.563 0.553- 5 1.10
58 0.629 0.775 0.523- 6 1.10
59 0.669 0.711 0.514- 6 1.10
60 0.615 0.692 0.553- 6 1.10
61 0.550 0.766 0.373- 23 0.97
62 0.661 0.791 0.343- 24 0.97
63 0.525 0.428 0.220- 14 1.49
64 0.602 0.446 0.171- 14 1.49
65 0.561 0.245 0.376- 15 1.49
66 0.505 0.333 0.358- 15 1.49
67 0.649 0.332 0.414- 16 1.49
68 0.643 0.255 0.289- 16 1.49
69 0.694 0.413 0.296- 29 1.02
70 0.684 0.375 0.198- 29 1.02
71 0.495 0.276 0.187- 30 1.02
72 0.535 0.217 0.194- 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)
0.369519890 0.575604980 0.411672210
0.365158200 0.463651500 0.557110070
0.461377760 0.504141360 0.392773390
0.621454560 0.617160100 0.351266320
0.589251580 0.522681830 0.503639050
0.633811950 0.722679310 0.504997960
0.346185710 0.548849520 0.522322800
0.431473980 0.585355510 0.407237300
0.240796100 0.551531170 0.556686980
0.198653150 0.465280550 0.698188040
0.221686120 0.405920880 0.515736200
0.579278800 0.554680780 0.388809050
0.615753750 0.705647610 0.387823370
0.572505520 0.429727300 0.248612000
0.541432270 0.295365980 0.315227260
0.639653140 0.326301680 0.316965610
0.359370400 0.605625060 0.598397420
0.291303280 0.547112450 0.515391800
0.443905310 0.621675370 0.506249660
0.443681760 0.638440940 0.324223030
0.530601870 0.592908500 0.383255220
0.579007550 0.490270100 0.321513670
0.560743250 0.720490500 0.376286440
0.643509690 0.754937090 0.318008790
0.221139290 0.473540020 0.590832080
0.215631300 0.427211020 0.405392420
0.148239270 0.504268950 0.718391570
0.585100390 0.351687180 0.291689620
0.680725460 0.372468220 0.265815020
0.517494380 0.252191140 0.228219440
0.359525120 0.539799910 0.359422440
0.353851980 0.623905880 0.394679210
0.389234080 0.624034440 0.588735110
0.356446810 0.425107250 0.507738740
0.349425240 0.449867100 0.620788340
0.401473610 0.462453820 0.566993770
0.496526790 0.513971970 0.389647150
0.452421400 0.481340450 0.329329620
0.455701940 0.469820610 0.447593000
0.474801880 0.635642010 0.512557300
0.475604160 0.639863480 0.311872100
0.239099010 0.595853660 0.636912570
0.211951680 0.579785940 0.485001880
0.191970880 0.392150690 0.712546470
0.230221460 0.494447710 0.764304560
0.264992860 0.369318750 0.521569900
0.184107270 0.361163140 0.542336150
0.242616560 0.441693220 0.369259200
0.187593560 0.450439260 0.383117160
0.147471750 0.553862310 0.733420440
0.120203440 0.490532830 0.684844920
0.654730100 0.598844090 0.370041020
0.620571620 0.617930560 0.277648210
0.531412370 0.641906660 0.378595720
0.621366280 0.496149010 0.506285570
0.563154510 0.487164870 0.523922130
0.590183910 0.563211030 0.553230700
0.628560910 0.775457930 0.523193010
0.669402020 0.711283240 0.514384050
0.614847200 0.692128750 0.552790410
0.550372980 0.766381900 0.373389760
0.661340680 0.790687750 0.343045050
0.524950390 0.427860310 0.219969910
0.601808950 0.445855870 0.171248960
0.561439700 0.244682110 0.376365030
0.504707390 0.333402160 0.358458910
0.648937070 0.332409950 0.414446960
0.643440600 0.254909310 0.288848750
0.693945970 0.413337200 0.296142840
0.683681010 0.375497530 0.198419280
0.495399590 0.275546330 0.187341770
0.534981890 0.216828680 0.194379750
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)
0.36951989 0.57560498 0.41167221
0.36515820 0.46365150 0.55711007
0.46137776 0.50414136 0.39277339
0.62145456 0.61716010 0.35126632
0.58925158 0.52268183 0.50363905
0.63381195 0.72267931 0.50499796
0.34618571 0.54884952 0.52232280
0.43147398 0.58535551 0.40723730
0.24079610 0.55153117 0.55668698
0.19865315 0.46528055 0.69818804
0.22168612 0.40592088 0.51573620
0.57927880 0.55468078 0.38880905
0.61575375 0.70564761 0.38782337
0.57250552 0.42972730 0.24861200
0.54143227 0.29536598 0.31522726
0.63965314 0.32630168 0.31696561
0.35937040 0.60562506 0.59839742
0.29130328 0.54711245 0.51539180
0.44390531 0.62167537 0.50624966
0.44368176 0.63844094 0.32422303
0.53060187 0.59290850 0.38325522
0.57900755 0.49027010 0.32151367
0.56074325 0.72049050 0.37628644
0.64350969 0.75493709 0.31800879
0.22113929 0.47354002 0.59083208
0.21563130 0.42721102 0.40539242
0.14823927 0.50426895 0.71839157
0.58510039 0.35168718 0.29168962
0.68072546 0.37246822 0.26581502
0.51749438 0.25219114 0.22821944
0.35952512 0.53979991 0.35942244
0.35385198 0.62390588 0.39467921
0.38923408 0.62403444 0.58873511
0.35644681 0.42510725 0.50773874
0.34942524 0.44986710 0.62078834
0.40147361 0.46245382 0.56699377
0.49652679 0.51397197 0.38964715
0.45242140 0.48134045 0.32932962
0.45570194 0.46982061 0.44759300
0.47480188 0.63564201 0.51255730
0.47560416 0.63986348 0.31187210
0.23909901 0.59585366 0.63691257
0.21195168 0.57978594 0.48500188
0.19197088 0.39215069 0.71254647
0.23022146 0.49444771 0.76430456
0.26499286 0.36931875 0.52156990
0.18410727 0.36116314 0.54233615
0.24261656 0.44169322 0.36925920
0.18759356 0.45043926 0.38311716
0.14747175 0.55386231 0.73342044
0.12020344 0.49053283 0.68484492
0.65473010 0.59884409 0.37004102
0.62057162 0.61793056 0.27764821
0.53141237 0.64190666 0.37859572
0.62136628 0.49614901 0.50628557
0.56315451 0.48716487 0.52392213
0.59018391 0.56321103 0.55323070
0.62856091 0.77545793 0.52319301
0.66940202 0.71128324 0.51438405
0.61484720 0.69212875 0.55279041
0.55037298 0.76638190 0.37338976
0.66134068 0.79068775 0.34304505
0.52495039 0.42786031 0.21996991
0.60180895 0.44585587 0.17124896
0.56143970 0.24468211 0.37636503
0.50470739 0.33340216 0.35845891
0.64893707 0.33240995 0.41444696
0.64344060 0.25490931 0.28884875
0.69394597 0.41333720 0.29614284
0.68368101 0.37549753 0.19841928
0.49539959 0.27554633 0.18734177
0.53498189 0.21682868 0.19437975
position of ions in cartesian coordinates (Angst):
11.08559670 11.51209960 6.17508315
10.95474600 9.27303000 8.35665105
13.84133280 10.08282720 5.89160085
18.64363680 12.34320200 5.26899480
17.67754740 10.45363660 7.55458575
19.01435850 14.45358620 7.57496940
10.38557130 10.97699040 7.83484200
12.94421940 11.70711020 6.10855950
7.22388300 11.03062340 8.35030470
5.95959450 9.30561100 10.47282060
6.65058360 8.11841760 7.73604300
17.37836400 11.09361560 5.83213575
18.47261250 14.11295220 5.81735055
17.17516560 8.59454600 3.72918000
16.24296810 5.90731960 4.72840890
19.18959420 6.52603360 4.75448415
10.78111200 12.11250120 8.97596130
8.73909840 10.94224900 7.73087700
13.31715930 12.43350740 7.59374490
13.31045280 12.76881880 4.86334545
15.91805610 11.85817000 5.74882830
17.37022650 9.80540200 4.82270505
16.82229750 14.40981000 5.64429660
19.30529070 15.09874180 4.77013185
6.63417870 9.47080040 8.86248120
6.46893900 8.54422040 6.08088630
4.44717810 10.08537900 10.77587355
17.55301170 7.03374360 4.37534430
20.42176380 7.44936440 3.98722530
15.52483140 5.04382280 3.42329160
10.78575360 10.79599820 5.39133660
10.61555940 12.47811760 5.92018815
11.67702240 12.48068880 8.83102665
10.69340430 8.50214500 7.61608110
10.48275720 8.99734200 9.31182510
12.04420830 9.24907640 8.50490655
14.89580370 10.27943940 5.84470725
13.57264200 9.62680900 4.93994430
13.67105820 9.39641220 6.71389500
14.24405640 12.71284020 7.68835950
14.26812480 12.79726960 4.67808150
7.17297030 11.91707320 9.55368855
6.35855040 11.59571880 7.27502820
5.75912640 7.84301380 10.68819705
6.90664380 9.88895420 11.46456840
7.94978580 7.38637500 7.82354850
5.52321810 7.22326280 8.13504225
7.27849680 8.83386440 5.53888800
5.62780680 9.00878520 5.74675740
4.42415250 11.07724620 11.00130660
3.60610320 9.81065660 10.27267380
19.64190300 11.97688180 5.55061530
18.61714860 12.35861120 4.16472315
15.94237110 12.83813320 5.67893580
18.64098840 9.92298020 7.59428355
16.89463530 9.74329740 7.85883195
17.70551730 11.26422060 8.29846050
18.85682730 15.50915860 7.84789515
20.08206060 14.22566480 7.71576075
18.44541600 13.84257500 8.29185615
16.51118940 15.32763800 5.60084640
19.84022040 15.81375500 5.14567575
15.74851170 8.55720620 3.29954865
18.05426850 8.91711740 2.56873440
16.84319100 4.89364220 5.64547545
15.14122170 6.66804320 5.37688365
19.46811210 6.64819900 6.21670440
19.30321800 5.09818620 4.33273125
20.81837910 8.26674400 4.44214260
20.51043030 7.50995060 2.97628920
14.86198770 5.51092660 2.81012655
16.04945670 4.33657360 2.91569625
--------------------------------------------------------------------------------------------------------
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 1508466. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2393
Maximum index for augmentation-charges 4247 (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 : 306
total energy-change (2. order) : 0.1630764E+04 (-0.4228567E+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 = 16523.62455689
-Hartree energ DENC = -22037.27629348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50253796
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03370558
eigenvalues EBANDS = -925.97032524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1630.76413390 eV
energy without entropy = 1630.73042832 energy(sigma->0) = 1630.75289871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1326213E+04 (-0.1246757E+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 = 16523.62455689
-Hartree energ DENC = -22037.27629348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50253796
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01565000
eigenvalues EBANDS = -2252.13420850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.55089506 eV
energy without entropy = 304.56654506 energy(sigma->0) = 304.55611173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6620187E+03 (-0.6571732E+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 = 16523.62455689
-Hartree energ DENC = -22037.27629348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50253796
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01837884
eigenvalues EBANDS = -2914.18698697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.46785457 eV
energy without entropy = -357.48623341 energy(sigma->0) = -357.47398085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7558657E+02 (-0.7530812E+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 = 16523.62455689
-Hartree energ DENC = -22037.27629348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50253796
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03319296
eigenvalues EBANDS = -2989.78837493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.05442840 eV
energy without entropy = -433.08762136 energy(sigma->0) = -433.06549272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1690598E+01 (-0.1687377E+01)
number of electron 184.0000049 magnetization
augmentation part 8.2956249 magnetization
Broyden mixing:
rms(total) = 0.42668E+01 rms(broyden)= 0.42642E+01
rms(prec ) = 0.44266E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22037.27629348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50253796
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03352210
eigenvalues EBANDS = -2991.47930221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.74502654 eV
energy without entropy = -434.77854865 energy(sigma->0) = -434.75620058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4600359E+02 (-0.1490646E+02)
number of electron 184.0000037 magnetization
augmentation part 6.4110479 magnetization
Broyden mixing:
rms(total) = 0.20813E+01 rms(broyden)= 0.20806E+01
rms(prec ) = 0.21193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22462.23164508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.74198787
PAW double counting = 10134.20536962 -9988.72100529
entropy T*S EENTRO = 0.04367309
eigenvalues EBANDS = -2540.64608294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.74144024 eV
energy without entropy = -388.78511333 energy(sigma->0) = -388.75599793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3527085E+01 (-0.1241245E+01)
number of electron 184.0000036 magnetization
augmentation part 6.1163398 magnetization
Broyden mixing:
rms(total) = 0.10370E+01 rms(broyden)= 0.10367E+01
rms(prec ) = 0.10617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
1.2934 1.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22603.19957773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.95579506
PAW double counting = 15064.87920203 -14920.13937537
entropy T*S EENTRO = 0.04569927
eigenvalues EBANDS = -2403.62236059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.21435483 eV
energy without entropy = -385.26005410 energy(sigma->0) = -385.22958792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1437713E+01 (-0.1868408E+00)
number of electron 184.0000037 magnetization
augmentation part 6.2129663 magnetization
Broyden mixing:
rms(total) = 0.42056E+00 rms(broyden)= 0.42048E+00
rms(prec ) = 0.43964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4840
2.2916 1.0801 1.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22676.00719405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.94798718
PAW double counting = 17303.12565824 -17158.60508158
entropy T*S EENTRO = 0.04905273
eigenvalues EBANDS = -2333.15332646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77664146 eV
energy without entropy = -383.82569419 energy(sigma->0) = -383.79299237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5140710E+00 (-0.1409665E+00)
number of electron 184.0000035 magnetization
augmentation part 6.1810175 magnetization
Broyden mixing:
rms(total) = 0.12795E+00 rms(broyden)= 0.12771E+00
rms(prec ) = 0.14810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3036
2.3223 1.0618 1.0618 0.7687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22760.15871219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17272242
PAW double counting = 18983.78399798 -18839.57563207
entropy T*S EENTRO = 0.03311832
eigenvalues EBANDS = -2252.38432738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26257043 eV
energy without entropy = -383.29568875 energy(sigma->0) = -383.27360987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6353225E-01 (-0.3062209E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1755776 magnetization
Broyden mixing:
rms(total) = 0.13116E+00 rms(broyden)= 0.13089E+00
rms(prec ) = 0.14854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1128
2.3175 1.0618 1.0618 0.5614 0.5614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22774.67075578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56397118
PAW double counting = 19049.72140215 -18905.48564800
entropy T*S EENTRO = 0.04524164
eigenvalues EBANDS = -2238.23951186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19903817 eV
energy without entropy = -383.24427982 energy(sigma->0) = -383.21411872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3361641E-01 (-0.1833567E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1712945 magnetization
Broyden mixing:
rms(total) = 0.70330E-01 rms(broyden)= 0.69934E-01
rms(prec ) = 0.86641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
2.2210 1.5515 1.0511 1.0511 0.4869 0.4869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22779.56243174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65455442
PAW double counting = 19050.53351670 -18906.28041736
entropy T*S EENTRO = 0.04815133
eigenvalues EBANDS = -2233.42505761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16542177 eV
energy without entropy = -383.21357310 energy(sigma->0) = -383.18147221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2304341E-01 (-0.3754192E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1721099 magnetization
Broyden mixing:
rms(total) = 0.67941E-01 rms(broyden)= 0.67808E-01
rms(prec ) = 0.81922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
2.0470 2.0470 1.0724 1.0724 0.6680 0.6680 0.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22796.76414220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93669028
PAW double counting = 19033.60354059 -18889.27813237
entropy T*S EENTRO = 0.05036084
eigenvalues EBANDS = -2216.55695798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14237835 eV
energy without entropy = -383.19273919 energy(sigma->0) = -383.15916530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.1364962E-01 (-0.1191322E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1695512 magnetization
Broyden mixing:
rms(total) = 0.58683E-01 rms(broyden)= 0.58288E-01
rms(prec ) = 0.70879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
2.4731 2.4731 1.1292 1.1292 1.0290 0.5454 0.5454 0.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22809.15152754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15626725
PAW double counting = 19029.70330851 -18885.35281479
entropy T*S EENTRO = 0.04961717
eigenvalues EBANDS = -2204.39984182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12872874 eV
energy without entropy = -383.17834591 energy(sigma->0) = -383.14526779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1249536E-01 (-0.9232823E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1683934 magnetization
Broyden mixing:
rms(total) = 0.49907E-01 rms(broyden)= 0.49531E-01
rms(prec ) = 0.58362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
2.9143 2.5273 1.1051 1.1051 1.1247 0.8767 0.5219 0.5219 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22828.64684381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46782701
PAW double counting = 19016.04251358 -18871.64494822
entropy T*S EENTRO = 0.05680705
eigenvalues EBANDS = -2185.25785148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11623338 eV
energy without entropy = -383.17304043 energy(sigma->0) = -383.13516906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1355344E-02 (-0.2412523E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1651158 magnetization
Broyden mixing:
rms(total) = 0.20101E-01 rms(broyden)= 0.19947E-01
rms(prec ) = 0.27041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
3.2034 2.5093 1.1480 1.1480 1.1591 0.8022 0.8022 0.5142 0.5142 0.3618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22840.36144478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63351194
PAW double counting = 19007.68978944 -18863.28138672
entropy T*S EENTRO = 0.05861250
eigenvalues EBANDS = -2173.72022291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11487804 eV
energy without entropy = -383.17349053 energy(sigma->0) = -383.13441553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6565902E-02 (-0.6784364E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1654669 magnetization
Broyden mixing:
rms(total) = 0.23948E-01 rms(broyden)= 0.23888E-01
rms(prec ) = 0.29477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
3.2764 2.5061 1.1853 1.1637 1.1637 0.8143 0.8143 0.7045 0.5238 0.5238
0.3617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22847.96838202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68840084
PAW double counting = 18987.64266318 -18843.22524361
entropy T*S EENTRO = 0.06430391
eigenvalues EBANDS = -2166.18944873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12144394 eV
energy without entropy = -383.18574785 energy(sigma->0) = -383.14287858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.5872836E-02 (-0.1023397E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1649364 magnetization
Broyden mixing:
rms(total) = 0.21710E-01 rms(broyden)= 0.21564E-01
rms(prec ) = 0.26243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
3.3535 2.4814 1.2241 1.2241 1.2652 1.1159 1.1159 0.7716 0.5293 0.5293
0.5155 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22853.18603890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71995730
PAW double counting = 18980.37212205 -18835.95402386
entropy T*S EENTRO = 0.06495258
eigenvalues EBANDS = -2161.01054844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12731677 eV
energy without entropy = -383.19226935 energy(sigma->0) = -383.14896763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4903021E-02 (-0.3873594E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1646307 magnetization
Broyden mixing:
rms(total) = 0.12585E-01 rms(broyden)= 0.12546E-01
rms(prec ) = 0.15346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
3.7954 2.5040 1.5567 1.5567 1.0544 1.0213 1.0213 0.5343 0.5343 0.6653
0.6653 0.5460 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22856.80776737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73967696
PAW double counting = 18979.55309257 -18835.13382862
entropy T*S EENTRO = 0.06543134
eigenvalues EBANDS = -2157.41508717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13221979 eV
energy without entropy = -383.19765114 energy(sigma->0) = -383.15403024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6193721E-02 (-0.3958543E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1642380 magnetization
Broyden mixing:
rms(total) = 0.20776E-01 rms(broyden)= 0.20744E-01
rms(prec ) = 0.23015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
4.2922 2.4628 1.8736 0.9854 0.9854 1.2336 1.2336 0.9966 0.9966 0.8547
0.5255 0.5255 0.4130 0.3555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22861.21439371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75975628
PAW double counting = 18971.13281639 -18826.70862477
entropy T*S EENTRO = 0.06401104
eigenvalues EBANDS = -2153.03824124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13841352 eV
energy without entropy = -383.20242456 energy(sigma->0) = -383.15975053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2827132E-02 (-0.7997978E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1641243 magnetization
Broyden mixing:
rms(total) = 0.25831E-01 rms(broyden)= 0.25797E-01
rms(prec ) = 0.29023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
4.6292 2.5436 2.0648 1.1174 1.1174 1.2723 1.0552 1.0552 0.8794 0.8794
0.5266 0.5266 0.5547 0.3570 0.4603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22862.76011885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77215263
PAW double counting = 18968.44296459 -18824.01703674
entropy T*S EENTRO = 0.06446303
eigenvalues EBANDS = -2151.50992780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14124065 eV
energy without entropy = -383.20570368 energy(sigma->0) = -383.16272832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5226032E-02 (-0.3093107E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1646365 magnetization
Broyden mixing:
rms(total) = 0.14497E-01 rms(broyden)= 0.14435E-01
rms(prec ) = 0.16263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
5.4409 2.7166 2.3828 0.8619 0.8619 1.2722 1.0407 1.0407 1.0829 1.0829
0.7082 0.7082 0.5287 0.5287 0.3567 0.4364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22864.50363017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76857616
PAW double counting = 18967.25059197 -18822.82277390
entropy T*S EENTRO = 0.06553638
eigenvalues EBANDS = -2149.77102962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14646668 eV
energy without entropy = -383.21200306 energy(sigma->0) = -383.16831214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4411892E-02 (-0.1025528E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1638159 magnetization
Broyden mixing:
rms(total) = 0.73461E-02 rms(broyden)= 0.72938E-02
rms(prec ) = 0.82891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
5.5813 2.7976 2.4551 1.2666 1.2666 1.3374 0.8769 0.8769 1.0088 1.0088
0.7555 0.7131 0.7131 0.5278 0.5278 0.3568 0.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22866.62362118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77356270
PAW double counting = 18969.70456716 -18825.27851164
entropy T*S EENTRO = 0.06461012
eigenvalues EBANDS = -2147.65774822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15087857 eV
energy without entropy = -383.21548869 energy(sigma->0) = -383.17241528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4532733E-02 (-0.1267317E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1639862 magnetization
Broyden mixing:
rms(total) = 0.71003E-02 rms(broyden)= 0.70601E-02
rms(prec ) = 0.79006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
6.1685 2.9854 2.5045 1.4654 1.2098 1.2098 0.8398 0.8398 0.9333 0.9333
0.9410 0.9410 0.5276 0.5276 0.6632 0.6632 0.3568 0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22867.09879250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76591107
PAW double counting = 18974.05492242 -18829.62884639
entropy T*S EENTRO = 0.06536891
eigenvalues EBANDS = -2147.18023730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15541131 eV
energy without entropy = -383.22078021 energy(sigma->0) = -383.17720094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3090620E-02 (-0.2375943E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1639400 magnetization
Broyden mixing:
rms(total) = 0.31876E-02 rms(broyden)= 0.31822E-02
rms(prec ) = 0.36278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
6.7002 2.9929 2.3388 1.5616 1.5616 1.1452 1.1452 0.8299 0.8299 1.0661
0.9844 0.9844 0.7321 0.7090 0.7090 0.5277 0.5277 0.3568 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22867.83391269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76389170
PAW double counting = 18976.18497874 -18831.75801179
entropy T*S EENTRO = 0.06528048
eigenvalues EBANDS = -2146.44699085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15850193 eV
energy without entropy = -383.22378241 energy(sigma->0) = -383.18026209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1860350E-02 (-0.1781673E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1638308 magnetization
Broyden mixing:
rms(total) = 0.36442E-02 rms(broyden)= 0.36385E-02
rms(prec ) = 0.41114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
7.3009 3.3656 2.2912 2.2912 1.3694 1.3036 1.1206 1.1206 0.8288 0.8288
1.0034 0.8753 0.8753 0.7963 0.7963 0.5277 0.5277 0.6444 0.3568 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22868.11708844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76137687
PAW double counting = 18975.75138594 -18831.32344351
entropy T*S EENTRO = 0.06549909
eigenvalues EBANDS = -2146.16435471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16036228 eV
energy without entropy = -383.22586137 energy(sigma->0) = -383.18219531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.2408622E-02 (-0.1865735E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1638100 magnetization
Broyden mixing:
rms(total) = 0.10380E-02 rms(broyden)= 0.10160E-02
rms(prec ) = 0.12322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
7.6088 3.8323 2.2937 2.2937 1.5049 1.1693 1.1693 0.8242 0.8242 1.1410
1.1410 0.9605 0.9605 0.9102 0.5277 0.5277 0.7197 0.7197 0.6622 0.3568
0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22868.38422199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75627081
PAW double counting = 18976.94516228 -18832.51712502
entropy T*S EENTRO = 0.06523569
eigenvalues EBANDS = -2145.89435515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16277090 eV
energy without entropy = -383.22800659 energy(sigma->0) = -383.18451613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7057197E-03 (-0.3431779E-05)
number of electron 184.0000036 magnetization
augmentation part 6.1637443 magnetization
Broyden mixing:
rms(total) = 0.11086E-02 rms(broyden)= 0.11054E-02
rms(prec ) = 0.12551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
7.6757 3.8982 2.3571 2.3571 1.3350 1.3350 0.8270 0.8270 1.1820 1.1820
0.9903 0.9903 1.0362 0.8514 0.8514 0.5277 0.5277 0.6967 0.6967 0.6513
0.3568 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22868.43258392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75477957
PAW double counting = 18977.16191996 -18832.73411514
entropy T*S EENTRO = 0.06522453
eigenvalues EBANDS = -2145.84496411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16347662 eV
energy without entropy = -383.22870115 energy(sigma->0) = -383.18521813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2971740E-03 (-0.1674633E-05)
number of electron 184.0000036 magnetization
augmentation part 6.1637351 magnetization
Broyden mixing:
rms(total) = 0.74335E-03 rms(broyden)= 0.74019E-03
rms(prec ) = 0.89414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
8.1339 4.5366 2.6185 2.6185 1.8128 1.8128 0.8278 0.8278 1.1274 1.1274
1.1294 1.1294 0.9376 0.9376 0.9359 0.9359 0.5277 0.5277 0.7237 0.7237
0.6779 0.3568 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22868.46957363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75394164
PAW double counting = 18976.76337143 -18832.33551240
entropy T*S EENTRO = 0.06524753
eigenvalues EBANDS = -2145.80751085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16377379 eV
energy without entropy = -383.22902132 energy(sigma->0) = -383.18552297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.7197336E-03 (-0.5204581E-05)
number of electron 184.0000036 magnetization
augmentation part 6.1637202 magnetization
Broyden mixing:
rms(total) = 0.96024E-03 rms(broyden)= 0.95901E-03
rms(prec ) = 0.10628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
8.3300 5.0978 2.6321 2.6321 1.5849 1.5849 1.1913 1.1913 0.8279 0.8279
1.2273 1.1155 1.1155 0.9122 0.9122 0.9692 0.5277 0.5277 0.8201 0.7131
0.7131 0.6803 0.3568 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22868.53550076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75293209
PAW double counting = 18975.99306473 -18831.56514131
entropy T*S EENTRO = 0.06518965
eigenvalues EBANDS = -2145.74130042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16449353 eV
energy without entropy = -383.22968317 energy(sigma->0) = -383.18622341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8305564E-04 (-0.7878421E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1637065 magnetization
Broyden mixing:
rms(total) = 0.58915E-03 rms(broyden)= 0.58698E-03
rms(prec ) = 0.65212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
8.3960 5.0456 2.6935 2.6935 1.5909 1.5909 1.2111 1.2111 0.8283 0.8283
1.1500 1.1500 0.8428 0.8428 1.0162 1.0162 0.9126 0.9126 0.5277 0.5277
0.7167 0.7167 0.6664 0.3568 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22868.54228735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75319070
PAW double counting = 18976.04822445 -18831.62042361
entropy T*S EENTRO = 0.06517172
eigenvalues EBANDS = -2145.73471497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16457658 eV
energy without entropy = -383.22974830 energy(sigma->0) = -383.18630049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4812703E-04 (-0.2578002E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1636970 magnetization
Broyden mixing:
rms(total) = 0.39742E-03 rms(broyden)= 0.39695E-03
rms(prec ) = 0.44883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
8.4445 5.4632 2.9402 2.5389 2.1101 2.1101 1.3465 1.3465 0.8284 0.8284
1.1180 1.1180 1.0887 1.0887 0.9503 0.9503 1.0109 0.5277 0.5277 0.8383
0.8383 0.7198 0.7198 0.6745 0.3568 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22868.54891390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75331100
PAW double counting = 18975.86505155 -18831.43722838
entropy T*S EENTRO = 0.06518282
eigenvalues EBANDS = -2145.72829027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16462471 eV
energy without entropy = -383.22980753 energy(sigma->0) = -383.18635232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.9058140E-04 (-0.7741502E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1637167 magnetization
Broyden mixing:
rms(total) = 0.32158E-03 rms(broyden)= 0.31810E-03
rms(prec ) = 0.35258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5964
8.6608 5.7925 3.3013 2.3675 2.3238 2.3238 1.4319 1.4319 0.8284 0.8284
1.1337 1.1337 1.1299 1.1299 0.9096 0.9096 0.9773 0.8553 0.8553 0.5277
0.5277 0.8074 0.7185 0.7185 0.6780 0.3568 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22868.54220010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75320707
PAW double counting = 18975.78425447 -18831.35641408
entropy T*S EENTRO = 0.06523983
eigenvalues EBANDS = -2145.73506497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16471529 eV
energy without entropy = -383.22995512 energy(sigma->0) = -383.18646190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2855164E-04 (-0.2403807E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1637098 magnetization
Broyden mixing:
rms(total) = 0.23942E-03 rms(broyden)= 0.23924E-03
rms(prec ) = 0.25700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
8.7041 6.0246 3.4913 2.3995 2.3995 1.7617 1.7617 0.8285 0.8285 1.1755
1.1755 1.0443 1.0443 1.2288 1.1007 1.1007 0.9874 0.9874 0.5277 0.5277
0.9495 0.7242 0.7242 0.7706 0.7706 0.6726 0.3568 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22868.56092438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75339330
PAW double counting = 18975.79361513 -18831.36578443
entropy T*S EENTRO = 0.06522520
eigenvalues EBANDS = -2145.71653116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16474384 eV
energy without entropy = -383.22996904 energy(sigma->0) = -383.18648557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1145632E-04 (-0.1072369E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1637131 magnetization
Broyden mixing:
rms(total) = 0.17619E-03 rms(broyden)= 0.17586E-03
rms(prec ) = 0.19262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6033
8.6954 6.1242 3.4890 2.4120 2.4120 2.1008 2.1008 1.3403 1.3403 0.8284
0.8284 1.1190 1.1190 0.9513 0.9513 1.1069 1.1069 1.0846 1.0846 0.5277
0.5277 0.3568 0.4426 0.7941 0.7941 0.7290 0.7290 0.6787 0.7208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22868.55399875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75340118
PAW double counting = 18975.82999463 -18831.40217387
entropy T*S EENTRO = 0.06522452
eigenvalues EBANDS = -2145.72346550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16475530 eV
energy without entropy = -383.22997982 energy(sigma->0) = -383.18649680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1079821E-04 (-0.5101255E-07)
number of electron 184.0000036 magnetization
augmentation part 6.1637138 magnetization
Broyden mixing:
rms(total) = 0.15921E-03 rms(broyden)= 0.15914E-03
rms(prec ) = 0.17280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6174
8.7462 6.4699 3.9099 2.5370 2.4275 2.1269 2.1269 0.8284 0.8284 1.3525
1.3525 1.2103 1.2103 0.9504 0.9504 1.1064 1.0681 1.0681 0.9294 0.9294
0.5277 0.5277 0.3568 0.4426 0.7240 0.7240 0.8629 0.7772 0.7772 0.6724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22868.55133448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75339165
PAW double counting = 18975.91003365 -18831.48221343
entropy T*S EENTRO = 0.06521970
eigenvalues EBANDS = -2145.72612567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16476610 eV
energy without entropy = -383.22998580 energy(sigma->0) = -383.18650600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4802972E-05 (-0.2582072E-07)
number of electron 184.0000036 magnetization
augmentation part 6.1637138 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16523.62455689
-Hartree energ DENC = -22868.55336960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75337795
PAW double counting = 18975.90302541 -18831.47519911
entropy T*S EENTRO = 0.06521531
eigenvalues EBANDS = -2145.72408334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16477090 eV
energy without entropy = -383.22998621 energy(sigma->0) = -383.18650933
--------------------------------------------------------------------------------------------------------
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 -57.0960 2 -57.1579 3 -56.9811 4 -57.9585 5 -57.8760
6 -58.3382 7 -92.7850 8 -92.8772 9 -93.1747 10 -93.0287
11 -93.0014 12 -93.5661 13 -93.9329 14 -93.3654 15 -93.0433
16 -93.0365 17 -79.0296 18 -79.6860 19 -79.8166 20 -79.5029
21 -80.1354 22 -80.1151 23 -80.9280 24 -80.6018 25 -72.2169
26 -72.4090 27 -72.5727 28 -72.1053 29 -72.4546 30 -72.5228
31 -41.2061 32 -41.1185 33 -43.1489 34 -40.9870 35 -40.9621
36 -41.0109 37 -41.0839 38 -41.0529 39 -41.0850 40 -44.1638
41 -43.8565 42 -39.9276 43 -39.8409 44 -40.0340 45 -40.0209
46 -39.9422 47 -40.0159 48 -43.1004 49 -43.1188 50 -43.2343
51 -43.2523 52 -42.0960 53 -42.0281 54 -44.1957 55 -41.6755
56 -41.6255 57 -41.7261 58 -42.1480 59 -42.1199 60 -42.1014
61 -45.2054 62 -45.0218 63 -40.1471 64 -40.0757 65 -40.1052
66 -40.0681 67 -39.9946 68 -39.9595 69 -43.2244 70 -43.1927
71 -43.2165 72 -43.2339
E-fermi : -5.4152 XC(G=0): -1.0247 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4463 2.00000
2 -24.9165 2.00000
3 -24.7199 2.00000
4 -24.3010 2.00000
5 -24.0618 2.00000
6 -23.9083 2.00000
7 -23.7379 2.00000
8 -23.3162 2.00000
9 -20.7330 2.00000
10 -20.7237 2.00000
11 -20.5693 2.00000
12 -20.5492 2.00000
13 -19.7671 2.00000
14 -19.7572 2.00000
15 -17.6310 2.00000
16 -17.1487 2.00000
17 -16.7455 2.00000
18 -16.6784 2.00000
19 -16.2265 2.00000
20 -15.8795 2.00000
21 -14.2167 2.00000
22 -13.7840 2.00000
23 -13.5014 2.00000
24 -13.0854 2.00000
25 -12.9685 2.00000
26 -12.9437 2.00000
27 -12.7707 2.00000
28 -12.6245 2.00000
29 -12.2395 2.00000
30 -12.1790 2.00000
31 -11.6640 2.00000
32 -11.6530 2.00000
33 -11.6383 2.00000
34 -11.6126 2.00000
35 -11.5215 2.00000
36 -11.4229 2.00000
37 -10.9271 2.00000
38 -10.5908 2.00000
39 -10.4956 2.00000
40 -10.4533 2.00000
41 -10.2514 2.00000
42 -10.1185 2.00000
43 -9.8674 2.00000
44 -9.8033 2.00000
45 -9.7794 2.00000
46 -9.7322 2.00000
47 -9.6211 2.00000
48 -9.5434 2.00000
49 -9.4644 2.00000
50 -9.4560 2.00000
51 -9.2942 2.00000
52 -9.2513 2.00000
53 -9.1822 2.00000
54 -9.0590 2.00000
55 -9.0014 2.00000
56 -8.8738 2.00000
57 -8.7881 2.00000
58 -8.7795 2.00000
59 -8.6228 2.00000
60 -8.5748 2.00000
61 -8.5101 2.00000
62 -8.4852 2.00000
63 -8.4148 2.00000
64 -8.2905 2.00000
65 -8.2204 2.00000
66 -8.1905 2.00000
67 -8.0250 2.00000
68 -7.8446 2.00000
69 -7.7621 2.00000
70 -7.6389 2.00000
71 -7.5680 2.00000
72 -7.4772 2.00000
73 -7.4477 2.00000
74 -7.3535 2.00000
75 -7.3005 2.00000
76 -7.2436 2.00000
77 -7.1935 2.00000
78 -7.0760 2.00000
79 -7.0199 2.00000
80 -6.8408 2.00000
81 -6.7401 2.00000
82 -6.5365 2.00000
83 -6.4400 2.00000
84 -6.4031 2.00000
85 -6.2727 2.00000
86 -6.2324 2.00000
87 -6.1596 2.00000
88 -5.6452 2.06901
89 -5.6252 2.05913
90 -5.6107 2.04529
91 -5.5757 1.98142
92 -5.5364 1.84515
93 -1.0961 -0.00000
94 -0.5670 -0.00000
95 -0.4619 -0.00000
96 -0.4007 -0.00000
97 -0.3395 -0.00000
98 -0.2252 -0.00000
99 -0.1233 -0.00000
100 0.1106 0.00000
101 0.1644 0.00000
102 0.1651 0.00000
103 0.2049 0.00000
104 0.2951 0.00000
105 0.3500 0.00000
106 0.3947 0.00000
107 0.4074 0.00000
108 0.4709 0.00000
109 0.4819 0.00000
110 0.5114 0.00000
111 0.5560 0.00000
112 0.5806 0.00000
113 0.6357 0.00000
114 0.6608 0.00000
115 0.7170 0.00000
116 0.7411 0.00000
117 0.7624 0.00000
118 0.7780 0.00000
119 0.8209 0.00000
120 0.8877 0.00000
121 0.8901 0.00000
122 0.9348 0.00000
123 0.9542 0.00000
124 0.9567 0.00000
125 1.0039 0.00000
126 1.0309 0.00000
127 1.0659 0.00000
128 1.0768 0.00000
129 1.1111 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
10.150 13.496 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.496 17.945 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.001 0.001 -4.291 -0.002 0.001 8.397 0.004 -0.002
-0.003 -0.004 -0.002 -4.286 -0.002 0.004 8.388 0.004
-0.002 -0.002 0.001 -0.002 -4.285 -0.002 0.004 8.385
-0.002 -0.002 8.397 0.004 -0.002 -18.565 -0.008 0.005
0.009 0.012 0.004 8.388 0.004 -0.008 -18.548 -0.007
0.005 0.007 -0.002 0.004 8.385 0.005 -0.007 -18.543
total augmentation occupancy for first ion, spin component: 1
7.234 -3.061 0.051 -0.174 -0.118 0.007 -0.027 -0.018
-3.061 1.321 -0.037 0.140 0.090 -0.004 0.015 0.010
0.051 -0.037 1.590 -0.002 -0.001 0.139 0.005 -0.003
-0.174 0.140 -0.002 1.595 -0.007 0.005 0.129 0.003
-0.118 0.090 -0.001 -0.007 1.593 -0.003 0.003 0.125
0.007 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.000
-0.018 0.010 -0.003 0.003 0.125 -0.000 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 4576.74305 5901.05106 6045.81804 1541.71975 990.11698 -2201.40380
Hartree 6308.44919 7972.79277 8587.33305 1282.30038 819.40402 -2020.58851
E(xc) -723.42256 -724.22031 -725.49935 0.74444 0.39098 -0.19385
Local -12819.09215-15851.05208-16668.73137 -2798.58068 -1782.56136 4226.91167
n-local -66.19423 -62.67115 -67.03104 0.43246 0.44121 0.51589
augment 8.22689 9.67320 13.52649 -1.32873 -1.09072 -0.14859
Kinetic 2695.88550 2731.87432 2790.53881 -23.16189 -26.82666 -4.86333
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6415618 -9.7894607 -11.2826460 2.1257398 -0.1255511 0.2294861
in kB -1.1823289 -1.7427169 -2.0085333 0.3784236 -0.0223506 0.0408531
external PRESSURE = -1.6445263 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
-----------------------------------------------------------------------------------------------
0.120E+03 -.345E+02 0.113E+03 -.119E+03 0.339E+02 -.110E+03 -.163E+01 0.545E+00 -.302E+01 0.282E-04 0.207E-03 -.114E-02
0.362E+01 0.154E+03 -.778E+02 -.472E+01 -.151E+03 0.769E+02 0.105E+01 -.300E+01 0.907E+00 0.770E-04 -.141E-02 0.372E-03
0.515E+02 0.138E+03 0.272E+02 -.522E+02 -.135E+03 -.267E+02 0.173E+00 -.251E+01 -.459E+00 0.484E-03 -.444E-03 -.252E-03
-.195E+03 -.189E+02 0.568E+02 0.192E+03 0.192E+02 -.546E+02 0.323E+01 -.151E+00 -.221E+01 0.194E-03 -.843E-04 -.105E-03
-.115E+03 0.607E+02 -.179E+03 0.114E+03 -.599E+02 0.176E+03 0.862E+00 -.831E+00 0.270E+01 0.273E-03 -.147E-03 0.391E-04
-.132E+03 -.978E+02 -.139E+03 0.131E+03 0.972E+02 0.136E+03 0.887E+00 0.671E+00 0.265E+01 0.117E-03 -.120E-04 0.286E-04
0.381E+02 0.254E+02 -.201E+01 -.342E+02 -.265E+02 0.183E+01 -.363E+01 0.116E+01 0.213E+00 -.787E-03 -.332E-03 -.102E-03
0.826E+02 0.931E+01 0.470E+02 -.835E+02 -.127E+02 -.480E+02 0.698E+00 0.355E+01 0.106E+01 0.625E-03 0.123E-03 -.409E-03
0.175E+03 -.140E+03 -.227E+02 -.177E+03 0.142E+03 0.235E+02 0.235E+01 -.217E+01 -.906E+00 -.825E-03 -.442E-03 0.671E-04
0.634E+02 0.705E+02 -.137E+03 -.630E+02 -.715E+02 0.140E+03 -.421E+00 0.936E+00 -.227E+01 -.879E-04 -.695E-04 -.262E-03
0.918E+02 0.178E+03 0.103E+01 -.916E+02 -.180E+03 -.207E+01 -.114E+00 0.212E+01 0.104E+01 -.413E-03 0.129E-03 -.408E-03
-.144E+03 0.658E+01 -.465E+02 0.146E+03 -.444E+01 0.492E+02 -.155E+01 -.224E+01 -.279E+01 0.404E-03 -.175E-03 -.122E-03
-.139E+03 -.794E+02 -.319E+02 0.141E+03 0.778E+02 0.342E+02 -.234E+01 0.161E+01 -.229E+01 0.119E-03 -.136E-04 -.969E-04
-.128E+02 0.454E+02 0.190E+03 0.116E+02 -.469E+02 -.193E+03 0.129E+01 0.144E+01 0.354E+01 0.274E-03 -.446E-03 0.663E-04
0.367E+02 0.137E+03 -.688E+02 -.383E+02 -.138E+03 0.706E+02 0.169E+01 0.107E+01 -.176E+01 0.249E-03 0.318E-04 -.253E-03
-.143E+03 0.157E+03 -.509E+02 0.145E+03 -.158E+03 0.518E+02 -.175E+01 0.101E+01 -.947E+00 -.121E-03 0.212E-03 -.189E-03
0.941E+02 -.204E+03 -.279E+03 -.121E+03 0.211E+03 0.306E+03 0.265E+02 -.732E+01 -.266E+02 -.432E-03 0.759E-03 0.947E-03
0.176E+03 -.665E+02 0.652E+02 -.177E+03 0.648E+02 -.795E+02 0.707E+00 0.171E+01 0.143E+02 -.252E-02 -.713E-03 -.385E-04
0.119E+02 -.183E+03 -.236E+03 -.419E+02 0.184E+03 0.255E+03 0.300E+02 -.125E+01 -.196E+02 0.117E-02 0.367E-03 -.862E-04
0.152E+03 -.239E+03 0.268E+03 -.183E+03 0.257E+03 -.283E+03 0.317E+02 -.178E+02 0.151E+02 0.577E-03 0.391E-03 -.581E-03
0.266E+02 -.533E+02 0.201E+02 -.535E+02 0.316E+02 -.189E+02 0.269E+02 0.224E+02 -.122E+01 0.588E-03 0.596E-04 -.236E-03
-.133E+03 0.768E+02 0.101E+03 0.137E+03 -.789E+02 -.100E+03 -.359E+01 0.221E+01 -.126E+01 0.409E-03 -.332E-03 -.163E-03
0.679E+02 -.258E+03 0.352E+02 -.817E+02 0.228E+03 -.373E+02 0.138E+02 0.299E+02 0.207E+01 0.211E-03 0.652E-04 -.156E-03
-.232E+03 -.212E+03 0.191E+03 0.226E+03 0.201E+03 -.227E+03 0.606E+01 0.114E+02 0.358E+02 0.340E-04 -.121E-03 -.200E-03
0.134E+03 0.515E+02 -.534E+02 -.133E+03 -.524E+02 0.538E+02 -.732E+00 0.916E+00 -.411E+00 -.934E-03 -.330E-03 -.131E-03
0.147E+03 0.102E+03 0.161E+03 -.148E+03 -.117E+03 -.160E+03 0.120E+01 0.146E+02 -.155E+01 -.325E-03 -.283E-03 0.238E-03
0.196E+03 -.208E+02 -.108E+03 -.192E+03 0.118E+02 0.119E+03 -.412E+01 0.899E+01 -.112E+02 0.253E-03 -.156E-03 -.288E-03
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0.748E+02 0.177E+03 0.783E+02 -.804E+02 -.182E+03 -.652E+02 0.560E+01 0.444E+01 -.131E+02 0.113E-03 -.179E-04 0.141E-03
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0.546E+02 -.718E+02 0.390E+02 -.569E+02 0.764E+02 -.403E+02 0.226E+01 -.461E+01 0.126E+01 -.129E-03 0.230E-03 -.225E-03
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0.298E+02 0.496E+02 0.660E+02 -.313E+02 -.522E+02 -.710E+02 0.127E+01 0.230E+01 0.484E+01 0.539E-04 -.119E-03 -.140E-03
0.103E+02 0.679E+02 -.445E+02 -.114E+02 -.718E+02 0.490E+02 0.793E+00 0.354E+01 -.423E+01 0.110E-03 -.159E-03 0.152E-04
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0.270E+02 -.498E+02 -.382E+02 -.270E+02 0.516E+02 0.406E+02 0.474E-01 -.187E+01 -.246E+01 -.173E-03 -.960E-04 0.140E-04
0.547E+02 -.404E+02 0.319E+02 -.565E+02 0.415E+02 -.341E+02 0.178E+01 -.119E+01 0.224E+01 -.108E-03 -.117E-03 0.260E-04
0.233E+02 0.526E+02 -.278E+02 -.237E+02 -.557E+02 0.283E+02 0.420E+00 0.304E+01 -.495E+00 -.402E-05 0.895E-04 -.739E-04
-.629E+01 -.651E+01 -.516E+02 0.827E+01 0.771E+01 0.536E+02 -.199E+01 -.120E+01 -.209E+01 -.114E-03 -.488E-04 -.693E-04
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0.487E+02 0.504E+02 -.469E+01 -.510E+02 -.523E+02 0.548E+01 0.230E+01 0.188E+01 -.801E+00 0.581E-04 0.124E-03 -.387E-04
-.298E+02 -.287E+01 0.687E+02 0.356E+02 0.485E+01 -.727E+02 -.577E+01 -.197E+01 0.390E+01 -.385E-03 -.151E-03 0.212E-03
0.891E+02 -.223E+02 0.492E+02 -.951E+02 0.255E+02 -.516E+02 0.597E+01 -.320E+01 0.241E+01 0.270E-03 -.190E-03 0.162E-03
0.341E+02 -.795E+02 -.321E+02 -.343E+02 0.865E+02 0.338E+02 0.165E+00 -.700E+01 -.171E+01 0.167E-04 0.604E-04 -.187E-04
0.937E+02 0.172E+02 0.231E+02 -.997E+02 -.192E+02 -.266E+02 0.597E+01 0.199E+01 0.347E+01 -.354E-04 -.360E-04 -.967E-04
-.100E+03 0.156E+02 -.727E+01 0.105E+03 -.174E+02 0.856E+01 -.482E+01 0.180E+01 -.132E+01 0.121E-04 -.184E-04 -.168E-04
-.388E+02 -.846E+01 0.842E+02 0.387E+02 0.850E+01 -.895E+02 0.764E-01 -.433E-01 0.529E+01 0.311E-04 -.145E-04 -.161E-04
0.791E+01 -.917E+02 0.110E+02 -.739E+01 0.997E+02 -.115E+02 -.264E-03 -.787E+01 0.542E+00 0.827E-04 0.163E-03 -.467E-04
-.790E+02 0.389E+02 -.388E+02 0.837E+02 -.416E+02 0.391E+02 -.468E+01 0.263E+01 -.236E+00 0.612E-04 -.414E-04 0.293E-05
0.164E+02 0.531E+02 -.574E+02 -.202E+02 -.566E+02 0.589E+02 0.384E+01 0.351E+01 -.153E+01 0.489E-04 -.626E-04 0.220E-04
-.264E+02 -.286E+02 -.782E+02 0.265E+02 0.325E+02 0.819E+02 -.129E+00 -.389E+01 -.367E+01 0.588E-04 -.137E-04 0.276E-04
-.165E+02 -.773E+02 -.412E+02 0.158E+02 0.824E+02 0.426E+02 0.758E+00 -.512E+01 -.140E+01 0.222E-04 -.304E-04 0.643E-07
-.877E+02 -.611E+01 -.332E+02 0.929E+02 0.500E+01 0.339E+02 -.522E+01 0.111E+01 -.752E+00 -.368E-05 -.118E-04 0.234E-05
-.116E+01 0.605E+01 -.713E+02 -.160E+01 -.901E+01 0.749E+02 0.277E+01 0.296E+01 -.356E+01 0.462E-04 0.555E-05 -.608E-05
0.377E+02 -.126E+03 0.880E+01 -.406E+02 0.134E+03 -.924E+01 0.287E+01 -.781E+01 0.432E+00 0.393E-04 -.190E-04 -.176E-04
-.831E+02 -.967E+02 -.177E+02 0.878E+02 0.103E+03 0.207E+02 -.468E+01 -.621E+01 -.299E+01 -.250E-04 -.591E-04 -.357E-04
0.357E+02 0.108E+02 0.465E+02 -.387E+02 -.108E+02 -.474E+02 0.297E+01 0.347E-01 0.902E+00 0.502E-04 -.657E-04 -.198E-04
-.321E+02 -.417E+01 0.644E+02 0.339E+02 0.484E+01 -.668E+02 -.182E+01 -.666E+00 0.241E+01 0.395E-04 -.430E-04 0.104E-04
-.125E+02 0.539E+02 -.349E+02 0.136E+02 -.560E+02 0.368E+02 -.119E+01 0.210E+01 -.191E+01 -.892E-05 0.439E-04 -.541E-04
0.351E+02 0.189E+02 -.233E+02 -.375E+02 -.174E+02 0.247E+02 0.232E+01 -.158E+01 -.139E+01 0.711E-04 -.776E-04 -.525E-04
-.375E+02 0.244E+02 -.495E+02 0.381E+02 -.241E+02 0.525E+02 -.571E+00 -.224E+00 -.300E+01 0.327E-05 0.775E-05 -.566E-04
-.324E+02 0.598E+02 0.876E+01 0.326E+02 -.627E+02 -.960E+01 -.276E+00 0.294E+01 0.849E+00 -.212E-04 0.857E-04 -.360E-05
-.757E+02 -.481E+02 -.251E+02 0.785E+02 0.538E+02 0.283E+02 -.289E+01 -.574E+01 -.326E+01 -.649E-04 -.129E-03 -.560E-04
-.476E+02 0.605E+01 0.875E+02 0.483E+02 -.568E+01 -.947E+02 -.686E+00 -.376E+00 0.716E+01 -.327E-04 -.152E-04 0.141E-03
0.602E+02 -.494E+01 0.610E+02 -.650E+02 0.822E+01 -.653E+02 0.479E+01 -.327E+01 0.430E+01 0.862E-04 -.470E-04 0.607E-04
-.310E+02 0.778E+02 0.506E+02 0.347E+02 -.829E+02 -.542E+02 -.367E+01 0.510E+01 0.355E+01 -.285E-04 0.827E-04 0.498E-04
-----------------------------------------------------------------------------------------------
-.102E+03 -.600E+02 0.611E+01 -.227E-12 -.185E-12 0.590E-12 0.102E+03 0.600E+02 -.613E+01 0.312E-03 -.497E-02 -.384E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08560 11.51210 6.17508 0.024754 -0.037915 0.034157
10.95475 9.27303 8.35665 -0.058255 0.014371 -0.027929
13.84133 10.08283 5.89160 -0.518510 0.093716 0.008231
18.64364 12.34320 5.26899 0.244338 0.103525 -0.025920
17.67755 10.45364 7.55459 0.086036 -0.019399 0.040193
19.01436 14.45359 7.57497 -0.006876 0.012362 0.014329
10.38557 10.97699 7.83484 0.252184 0.075554 0.034223
12.94422 11.70711 6.10856 -0.229850 0.157033 0.029877
7.22388 11.03062 8.35030 0.190280 0.165865 -0.086785
5.95959 9.30561 10.47282 0.047455 -0.043704 0.089556
6.65058 8.11842 7.73604 0.033702 -0.085810 0.004747
17.37836 11.09362 5.83214 0.296950 -0.100067 -0.050499
18.47261 14.11295 5.81735 -0.002335 -0.056715 -0.005058
17.17517 8.59455 3.72918 0.103262 -0.045403 0.050243
16.24297 5.90732 4.72841 0.119348 0.122334 0.060253
19.18959 6.52603 4.75448 0.101585 0.048646 -0.097610
10.78111 12.11250 8.97596 -0.027564 -0.035398 -0.018007
8.73910 10.94225 7.73088 -0.310846 -0.020811 0.041243
13.31716 12.43351 7.59374 0.056328 -0.071792 -0.136385
13.31045 12.76882 4.86335 0.033071 -0.121436 0.160073
15.91806 11.85817 5.74883 -0.044104 0.694072 -0.011706
17.37023 9.80540 4.82271 0.007468 0.080328 0.030859
16.82230 14.40981 5.64430 0.035937 0.070865 0.007660
19.30529 15.09874 4.77013 -0.025637 -0.007231 -0.016703
6.63418 9.47080 8.86248 -0.021333 -0.048841 -0.003134
6.46894 8.54422 6.08089 -0.040934 0.021295 -0.007931
4.44718 10.08538 10.77587 -0.024642 0.001425 -0.024557
17.55301 7.03374 4.37534 -0.140650 -0.032914 -0.027699
20.42176 7.44936 3.98723 -0.014893 0.006424 0.037936
15.52483 5.04382 3.42329 0.009758 0.018243 0.006622
10.78575 10.79600 5.39134 0.002110 -0.004337 -0.010471
10.61556 12.47812 5.92019 0.028220 0.005732 -0.002239
11.67702 12.48069 8.83103 -0.015985 -0.014173 -0.009128
10.69340 8.50215 7.61608 0.009121 -0.019260 0.003740
10.48276 8.99734 9.31183 -0.002649 -0.012939 0.013265
12.04421 9.24908 8.50491 0.012127 -0.002256 0.004109
14.89580 10.27944 5.84471 0.204348 -0.139130 0.011874
13.57264 9.62681 4.93994 -0.285457 -0.319502 -0.226149
13.67106 9.39641 6.71389 -0.316641 -0.411852 0.253266
14.24406 12.71284 7.68836 -0.059515 -0.084564 0.041077
14.26812 12.79727 4.67808 -0.258813 -0.134045 -0.162592
7.17297 11.91707 9.55369 -0.007021 -0.016988 -0.005691
6.35855 11.59572 7.27503 -0.005616 -0.016801 0.011130
5.75913 7.84301 10.68820 0.002747 0.023952 -0.008496
6.90664 9.88895 11.46457 -0.008225 -0.001961 -0.024701
7.94979 7.38637 7.82355 -0.023868 0.020047 0.004130
5.52322 7.22326 8.13504 0.004643 0.027829 -0.008116
7.27850 8.83386 5.53889 0.021262 0.007328 -0.014917
5.62781 9.00879 5.74676 0.008078 0.002959 -0.002021
4.42415 11.07725 11.00131 0.000605 0.012037 0.004511
3.60610 9.81066 10.27267 -0.000019 -0.000907 0.004751
19.64190 11.97688 5.55062 0.168077 0.030785 -0.025391
18.61715 12.35861 4.16472 0.008658 -0.009751 -0.010286
15.94237 12.83813 5.67894 0.520981 0.143457 0.060463
18.64099 9.92298 7.59428 0.010124 -0.024287 0.051745
16.89464 9.74330 7.85883 -0.017821 0.010112 -0.027839
17.70552 11.26422 8.29846 -0.002782 0.006435 -0.002430
18.85683 15.50916 7.84790 0.000019 -0.002000 0.001618
20.08206 14.22566 7.71576 0.000896 -0.002774 -0.002161
18.44542 13.84258 8.29186 -0.000459 -0.000607 -0.002106
16.51119 15.32764 5.60085 -0.010001 0.021964 -0.004607
19.84022 15.81376 5.14568 0.013503 0.025746 0.005380
15.74851 8.55721 3.29955 -0.046494 0.001235 -0.012282
18.05427 8.91712 2.56873 -0.012522 0.005395 -0.003096
16.84319 4.89364 5.64548 -0.019859 -0.016939 -0.000637
15.14122 6.66804 5.37688 -0.041507 -0.006042 0.001961
19.46811 6.64820 6.21670 -0.000096 0.002808 0.017435
19.30322 5.09819 4.33273 -0.011745 -0.011010 0.006117
20.81838 8.26674 4.44214 -0.022090 -0.021072 -0.016683
20.51043 7.50995 2.97629 -0.004692 -0.003100 0.027904
14.86199 5.51093 2.81013 -0.035409 0.005270 -0.026770
16.04946 4.33657 2.91570 0.017737 -0.035416 -0.025941
-----------------------------------------------------------------------------------
total drift: 0.003920 -0.021172 -0.024555
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1647708983 eV
energy without entropy= -383.2299862050 energy(sigma->0) = -383.18650933
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.677 1.533 0.018 2.228
4 0.672 1.500 0.013 2.186
5 0.672 1.507 0.017 2.196
6 0.671 1.505 0.017 2.193
7 0.667 0.958 0.333 1.958
8 0.674 0.949 0.304 1.927
9 0.673 0.965 0.274 1.912
10 0.679 0.982 0.236 1.896
11 0.680 0.981 0.236 1.897
12 0.666 0.971 0.347 1.983
13 0.672 0.958 0.316 1.945
14 0.672 0.964 0.277 1.913
15 0.678 0.982 0.236 1.896
16 0.678 0.978 0.240 1.897
17 1.244 2.948 0.011 4.203
18 1.233 2.979 0.004 4.216
19 1.245 2.940 0.010 4.194
20 1.248 2.932 0.011 4.191
21 1.245 2.970 0.010 4.225
22 1.230 2.989 0.004 4.223
23 1.241 2.955 0.010 4.205
24 1.245 2.945 0.011 4.201
25 0.977 2.188 0.006 3.171
26 0.962 2.240 0.014 3.215
27 0.965 2.230 0.014 3.209
28 0.974 2.197 0.006 3.177
29 0.958 2.245 0.014 3.217
30 0.964 2.236 0.014 3.214
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.167 0.003 0.000 0.170
38 0.164 0.002 0.000 0.166
39 0.165 0.002 0.000 0.167
40 0.155 0.006 0.000 0.161
41 0.154 0.006 0.000 0.160
42 0.152 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 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.147 0.006 0.000 0.153
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.83 3.04 91.98
total amount of memory used by VASP MPI-rank0 1508466. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 349.208
User time (sec): 343.455
System time (sec): 5.753
Elapsed time (sec): 349.361
Maximum memory used (kb): 2882164.
Average memory used (kb): N/A
Minor page faults: 266504
Major page faults: 0
Voluntary context switches: 4561