iterations/neb0_image01_iter4_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
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 00:18:03
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 0.349 0.560 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.615 0.611 0.409- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.66
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.74 10 1.75 11 1.76
26 0.222 0.374 0.409- 48 1.02 49 1.02 11 1.72
27 0.122 0.476 0.671- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.76
29 0.626 0.592 0.299- 70 1.02 69 1.02 16 1.73
30 0.698 0.605 0.634- 71 1.02 72 1.02 15 1.72
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.321- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.49
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.568 0.652- 30 1.02
72 0.715 0.644 0.607- 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)
0.349277460 0.559908140 0.421619110
0.361872110 0.450928850 0.568078100
0.453588610 0.544423350 0.411160410
0.592701740 0.322766740 0.310252210
0.528672380 0.365033110 0.463870710
0.515844650 0.223075620 0.268699480
0.330186130 0.526860460 0.532670030
0.404465800 0.602012570 0.417429320
0.224943270 0.510480420 0.555373880
0.169291420 0.427472480 0.678609710
0.220927940 0.361801810 0.522818320
0.587910770 0.356291830 0.427211900
0.576734830 0.233675860 0.292332560
0.654305880 0.476196050 0.460959860
0.645247960 0.584949480 0.598459630
0.614845900 0.610949510 0.409001240
0.333477380 0.587175270 0.607944600
0.277334310 0.504928690 0.524729630
0.406120300 0.646424870 0.512521810
0.404829370 0.652938680 0.329654690
0.616546250 0.307254300 0.495254280
0.610574890 0.431395660 0.432238120
0.592034160 0.195042700 0.386604360
0.606465860 0.196674370 0.212456350
0.205333960 0.431803320 0.586782080
0.222152230 0.374174960 0.409231180
0.121783390 0.475794240 0.671467980
0.638754720 0.557279700 0.487681190
0.625959050 0.591839880 0.298811560
0.698000620 0.604623200 0.634445030
0.348817500 0.519465630 0.371590570
0.324332550 0.597061690 0.399626600
0.357252280 0.619303390 0.594890570
0.358540030 0.409932370 0.519576860
0.349189130 0.432873640 0.632576600
0.397575390 0.461907060 0.576366860
0.485361030 0.572063210 0.410386510
0.452155270 0.513827050 0.350193420
0.454543360 0.510245180 0.468603080
0.431353720 0.675747110 0.522822860
0.433168510 0.661714340 0.300870250
0.219194030 0.556172250 0.633359730
0.199457020 0.537073390 0.477643780
0.156403720 0.355745280 0.686768160
0.192329760 0.451790520 0.760536230
0.266859700 0.340097840 0.547750260
0.187799000 0.308371510 0.543126960
0.248583260 0.398158870 0.381293210
0.193676160 0.384824780 0.375230660
0.121591360 0.523372260 0.695226890
0.099114910 0.469843750 0.621685160
0.573279240 0.354526790 0.264295650
0.628024200 0.327901970 0.290652820
0.614995960 0.260119160 0.477763990
0.509537950 0.398018850 0.419286750
0.527446060 0.386504370 0.531370990
0.511875540 0.316120910 0.466231030
0.506509940 0.169958880 0.264043500
0.506610020 0.247241960 0.205328790
0.495423520 0.245986860 0.321425360
0.594692460 0.146695890 0.384355970
0.593254550 0.192666390 0.153717410
0.676302300 0.447401700 0.541528230
0.686023240 0.475790040 0.384244690
0.617758530 0.647090880 0.605055410
0.628908650 0.531911440 0.660263950
0.565194170 0.610043620 0.416635170
0.631855990 0.679722850 0.427128210
0.609622960 0.553139820 0.269342090
0.657612750 0.595215600 0.275060040
0.719419710 0.567533030 0.652464060
0.715003200 0.643768060 0.607397630
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)
0.34927746 0.55990814 0.42161911
0.36187211 0.45092885 0.56807810
0.45358861 0.54442335 0.41116041
0.59270174 0.32276674 0.31025221
0.52867238 0.36503311 0.46387071
0.51584465 0.22307562 0.26869948
0.33018613 0.52686046 0.53267003
0.40446580 0.60201257 0.41742932
0.22494327 0.51048042 0.55537388
0.16929142 0.42747248 0.67860971
0.22092794 0.36180181 0.52281832
0.58791077 0.35629183 0.42721190
0.57673483 0.23367586 0.29233256
0.65430588 0.47619605 0.46095986
0.64524796 0.58494948 0.59845963
0.61484590 0.61094951 0.40900124
0.33347738 0.58717527 0.60794460
0.27733431 0.50492869 0.52472963
0.40612030 0.64642487 0.51252181
0.40482937 0.65293868 0.32965469
0.61654625 0.30725430 0.49525428
0.61057489 0.43139566 0.43223812
0.59203416 0.19504270 0.38660436
0.60646586 0.19667437 0.21245635
0.20533396 0.43180332 0.58678208
0.22215223 0.37417496 0.40923118
0.12178339 0.47579424 0.67146798
0.63875472 0.55727970 0.48768119
0.62595905 0.59183988 0.29881156
0.69800062 0.60462320 0.63444503
0.34881750 0.51946563 0.37159057
0.32433255 0.59706169 0.39962660
0.35725228 0.61930339 0.59489057
0.35854003 0.40993237 0.51957686
0.34918913 0.43287364 0.63257660
0.39757539 0.46190706 0.57636686
0.48536103 0.57206321 0.41038651
0.45215527 0.51382705 0.35019342
0.45454336 0.51024518 0.46860308
0.43135372 0.67574711 0.52282286
0.43316851 0.66171434 0.30087025
0.21919403 0.55617225 0.63335973
0.19945702 0.53707339 0.47764378
0.15640372 0.35574528 0.68676816
0.19232976 0.45179052 0.76053623
0.26685970 0.34009784 0.54775026
0.18779900 0.30837151 0.54312696
0.24858326 0.39815887 0.38129321
0.19367616 0.38482478 0.37523066
0.12159136 0.52337226 0.69522689
0.09911491 0.46984375 0.62168516
0.57327924 0.35452679 0.26429565
0.62802420 0.32790197 0.29065282
0.61499596 0.26011916 0.47776399
0.50953795 0.39801885 0.41928675
0.52744606 0.38650437 0.53137099
0.51187554 0.31612091 0.46623103
0.50650994 0.16995888 0.26404350
0.50661002 0.24724196 0.20532879
0.49542352 0.24598686 0.32142536
0.59469246 0.14669589 0.38435597
0.59325455 0.19266639 0.15371741
0.67630230 0.44740170 0.54152823
0.68602324 0.47579004 0.38424469
0.61775853 0.64709088 0.60505541
0.62890865 0.53191144 0.66026395
0.56519417 0.61004362 0.41663517
0.63185599 0.67972285 0.42712821
0.60962296 0.55313982 0.26934209
0.65761275 0.59521560 0.27506004
0.71941971 0.56753303 0.65246406
0.71500320 0.64376806 0.60739763
position of ions in cartesian coordinates (Angst):
10.47832380 11.19816280 6.32428665
10.85616330 9.01857700 8.52117150
13.60765830 10.88846700 6.16740615
17.78105220 6.45533480 4.65378315
15.86017140 7.30066220 6.95806065
15.47533950 4.46151240 4.03049220
9.90558390 10.53720920 7.99005045
12.13397400 12.04025140 6.26143980
6.74829810 10.20960840 8.33060820
5.07874260 8.54944960 10.17914565
6.62783820 7.23603620 7.84227480
17.63732310 7.12583660 6.40817850
17.30204490 4.67351720 4.38498840
19.62917640 9.52392100 6.91439790
19.35743880 11.69898960 8.97689445
18.44537700 12.21899020 6.13501860
10.00432140 11.74350540 9.11916900
8.32002930 10.09857380 7.87094445
12.18360900 12.92849740 7.68782715
12.14488110 13.05877360 4.94482035
18.49638750 6.14508600 7.42881420
18.31724670 8.62791320 6.48357180
17.76102480 3.90085400 5.79906540
18.19397580 3.93348740 3.18684525
6.16001880 8.63606640 8.80173120
6.66456690 7.48349920 6.13846770
3.65350170 9.51588480 10.07201970
19.16264160 11.14559400 7.31521785
18.77877150 11.83679760 4.48217340
20.94001860 12.09246400 9.51667545
10.46452500 10.38931260 5.57385855
9.72997650 11.94123380 5.99439900
10.71756840 12.38606780 8.92335855
10.75620090 8.19864740 7.79365290
10.47567390 8.65747280 9.48864900
11.92726170 9.23814120 8.64550290
14.56083090 11.44126420 6.15579765
13.56465810 10.27654100 5.25290130
13.63630080 10.20490360 7.02904620
12.94061160 13.51494220 7.84234290
12.99505530 13.23428680 4.51305375
6.57582090 11.12344500 9.50039595
5.98371060 10.74146780 7.16465670
4.69211160 7.11490560 10.30152240
5.76989280 9.03581040 11.40804345
8.00579100 6.80195680 8.21625390
5.63397000 6.16743020 8.14690440
7.45749780 7.96317740 5.71939815
5.81028480 7.69649560 5.62845990
3.64774080 10.46744520 10.42840335
2.97344730 9.39687500 9.32527740
17.19837720 7.09053580 3.96443475
18.84072600 6.55803940 4.35979230
18.44987880 5.20238320 7.16645985
15.28613850 7.96037700 6.28930125
15.82338180 7.73008740 7.97056485
15.35626620 6.32241820 6.99346545
15.19529820 3.39917760 3.96065250
15.19830060 4.94483920 3.07993185
14.86270560 4.91973720 4.82138040
17.84077380 2.93391780 5.76533955
17.79763650 3.85332780 2.30576115
20.28906900 8.94803400 8.12292345
20.58069720 9.51580080 5.76367035
18.53275590 12.94181760 9.07583115
18.86725950 10.63822880 9.90395925
16.95582510 12.20087240 6.24952755
18.95567970 13.59445700 6.40692315
18.28868880 11.06279640 4.04013135
19.72838250 11.90431200 4.12590060
21.58259130 11.35066060 9.78696090
21.45009600 12.87536120 9.11096445
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2381
Maximum index for augmentation-charges 4249 (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) : 0.1616703E+04 (-0.4227476E+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 = 14260.73731339
-Hartree energ DENC = -19779.40301267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60189499
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02133907
eigenvalues EBANDS = -934.06179033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.70301849 eV
energy without entropy = 1616.72435756 energy(sigma->0) = 1616.71013151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320542E+04 (-0.1243374E+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 = 14260.73731339
-Hartree energ DENC = -19779.40301267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60189499
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05090628
eigenvalues EBANDS = -2254.67638727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.16066691 eV
energy without entropy = 296.10976063 energy(sigma->0) = 296.14369815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542126E+03 (-0.6506552E+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 = 14260.73731339
-Hartree energ DENC = -19779.40301267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60189499
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01631267
eigenvalues EBANDS = -2908.85436278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.05190221 eV
energy without entropy = -358.06821488 energy(sigma->0) = -358.05733977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7546234E+02 (-0.7515891E+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 = 14260.73731339
-Hartree energ DENC = -19779.40301267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60189499
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03043087
eigenvalues EBANDS = -2984.33082222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51424345 eV
energy without entropy = -433.54467432 energy(sigma->0) = -433.52438707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711336E+01 (-0.1708467E+01)
number of electron 183.9999964 magnetization
augmentation part 8.2943290 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -19779.40301267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60189499
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03062703
eigenvalues EBANDS = -2986.04235461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22557968 eV
energy without entropy = -435.25620672 energy(sigma->0) = -435.23578869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608147E+02 (-0.1504564E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3957224 magnetization
Broyden mixing:
rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01
rms(prec ) = 0.21203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20206.40465499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95189586
PAW double counting = 10125.58572985 -9980.10284461
entropy T*S EENTRO = 0.04433121
eigenvalues EBANDS = -2533.19758362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14410731 eV
energy without entropy = -389.18843851 energy(sigma->0) = -389.15888438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3525841E+01 (-0.1242867E+01)
number of electron 183.9999963 magnetization
augmentation part 6.1021420 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10419E+01
rms(prec ) = 0.10675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
1.2881 1.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20346.68803946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17097505
PAW double counting = 15026.04669812 -14881.28216313
entropy T*S EENTRO = 0.04664326
eigenvalues EBANDS = -2396.89139902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61826619 eV
energy without entropy = -385.66490945 energy(sigma->0) = -385.63381395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1446935E+01 (-0.2635344E+00)
number of electron 183.9999964 magnetization
augmentation part 6.1974468 magnetization
Broyden mixing:
rms(total) = 0.43104E+00 rms(broyden)= 0.43096E+00
rms(prec ) = 0.44973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.2561 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20417.51497001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18380744
PAW double counting = 17250.42963863 -17105.87571589
entropy T*S EENTRO = 0.02368573
eigenvalues EBANDS = -2328.39679659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17133169 eV
energy without entropy = -384.19501742 energy(sigma->0) = -384.17922693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5786038E+00 (-0.7125488E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1689773 magnetization
Broyden mixing:
rms(total) = 0.11733E+00 rms(broyden)= 0.11711E+00
rms(prec ) = 0.13826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
2.2982 1.1158 0.9673 0.9673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20497.36003230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34256686
PAW double counting = 18909.08985442 -18764.83319810
entropy T*S EENTRO = 0.03722759
eigenvalues EBANDS = -2251.84816541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59272794 eV
energy without entropy = -383.62995553 energy(sigma->0) = -383.60513714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4593485E-01 (-0.5314136E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1590171 magnetization
Broyden mixing:
rms(total) = 0.79213E-01 rms(broyden)= 0.79060E-01
rms(prec ) = 0.95374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
2.2489 1.3623 1.0234 1.0234 0.6279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20515.36761501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88918832
PAW double counting = 19000.16991537 -18855.88318481
entropy T*S EENTRO = 0.02639547
eigenvalues EBANDS = -2234.36051142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54679309 eV
energy without entropy = -383.57318856 energy(sigma->0) = -383.55559158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2706120E-01 (-0.3009767E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1557687 magnetization
Broyden mixing:
rms(total) = 0.62566E-01 rms(broyden)= 0.62528E-01
rms(prec ) = 0.77384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
2.0714 1.9577 1.0926 1.0926 0.8643 0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20527.99659341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14207151
PAW double counting = 18991.99496772 -18847.65563996
entropy T*S EENTRO = 0.03593561
eigenvalues EBANDS = -2222.01949235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51973190 eV
energy without entropy = -383.55566750 energy(sigma->0) = -383.53171043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2340556E-01 (-0.1393875E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1533742 magnetization
Broyden mixing:
rms(total) = 0.86189E-01 rms(broyden)= 0.85913E-01
rms(prec ) = 0.97282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
2.2235 1.6779 1.2289 1.2289 0.9698 0.7712 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20548.25402821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54020293
PAW double counting = 18987.04750731 -18842.64611540
entropy T*S EENTRO = 0.04285833
eigenvalues EBANDS = -2202.20577030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49632634 eV
energy without entropy = -383.53918467 energy(sigma->0) = -383.51061245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7981493E-02 (-0.7525538E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1516862 magnetization
Broyden mixing:
rms(total) = 0.61410E-01 rms(broyden)= 0.61147E-01
rms(prec ) = 0.71086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
2.4512 2.4512 1.1428 1.1428 0.9637 0.5798 0.5798 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20552.17432526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61611458
PAW double counting = 18991.86326792 -18847.45553835
entropy T*S EENTRO = 0.04054315
eigenvalues EBANDS = -2198.35742587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48834485 eV
energy without entropy = -383.52888800 energy(sigma->0) = -383.50185923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3828997E-02 (-0.3955786E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1527280 magnetization
Broyden mixing:
rms(total) = 0.36074E-01 rms(broyden)= 0.35872E-01
rms(prec ) = 0.44605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
2.5843 2.5843 1.1078 1.1078 0.9369 0.9369 0.6569 0.6569 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20563.47642829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79089120
PAW double counting = 18967.99598964 -18823.54778601
entropy T*S EENTRO = 0.04166123
eigenvalues EBANDS = -2187.26786260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48451585 eV
energy without entropy = -383.52617707 energy(sigma->0) = -383.49840292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2738963E-02 (-0.8002562E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1509145 magnetization
Broyden mixing:
rms(total) = 0.31785E-01 rms(broyden)= 0.31778E-01
rms(prec ) = 0.38541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
3.2314 2.5600 1.2278 1.2278 1.0402 1.0402 0.9877 0.6231 0.6231 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20570.28941101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89114235
PAW double counting = 18959.93621077 -18815.48031647
entropy T*S EENTRO = 0.04099241
eigenvalues EBANDS = -2180.56489185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48725481 eV
energy without entropy = -383.52824723 energy(sigma->0) = -383.50091895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1112190E-01 (-0.2387411E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1490248 magnetization
Broyden mixing:
rms(total) = 0.24919E-01 rms(broyden)= 0.24781E-01
rms(prec ) = 0.29554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
3.3673 2.5694 1.3997 1.3997 1.0335 1.0335 0.7505 0.7505 0.6434 0.6434
0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20581.93776473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02325710
PAW double counting = 18935.26469701 -18790.79479312
entropy T*S EENTRO = 0.04271406
eigenvalues EBANDS = -2169.07550603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49837672 eV
energy without entropy = -383.54109077 energy(sigma->0) = -383.51261473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7339297E-02 (-0.4302844E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1484364 magnetization
Broyden mixing:
rms(total) = 0.12720E-01 rms(broyden)= 0.12605E-01
rms(prec ) = 0.15981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
3.5753 2.5185 1.3686 1.3686 1.0925 1.0925 0.9148 0.9148 0.7091 0.7091
0.5024 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20585.57212748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04506273
PAW double counting = 18928.58638941 -18784.11534976
entropy T*S EENTRO = 0.04157964
eigenvalues EBANDS = -2165.47028955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50571601 eV
energy without entropy = -383.54729566 energy(sigma->0) = -383.51957589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8878636E-02 (-0.1556177E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1488108 magnetization
Broyden mixing:
rms(total) = 0.10845E-01 rms(broyden)= 0.10829E-01
rms(prec ) = 0.13529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
4.3091 2.4740 1.6346 1.6346 1.4946 1.0418 1.0418 0.9835 0.8134 0.7073
0.7073 0.5322 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20589.33696933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06717769
PAW double counting = 18927.15680592 -18782.68288198
entropy T*S EENTRO = 0.04175622
eigenvalues EBANDS = -2161.73950217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51459465 eV
energy without entropy = -383.55635087 energy(sigma->0) = -383.52851339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1207394E-01 (-0.1771373E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1487762 magnetization
Broyden mixing:
rms(total) = 0.65382E-02 rms(broyden)= 0.65115E-02
rms(prec ) = 0.78577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
5.4011 2.4560 2.3743 1.2585 1.2585 1.2405 1.0178 1.0178 0.9699 0.7407
0.7407 0.6823 0.5614 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20594.92989672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09860506
PAW double counting = 18925.26504153 -18780.78907379
entropy T*S EENTRO = 0.04257989
eigenvalues EBANDS = -2156.19294354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52666859 eV
energy without entropy = -383.56924848 energy(sigma->0) = -383.54086189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4624370E-02 (-0.5212484E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1485760 magnetization
Broyden mixing:
rms(total) = 0.60617E-02 rms(broyden)= 0.60416E-02
rms(prec ) = 0.71530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
5.5889 2.5541 2.5541 1.6053 1.1731 1.1731 1.1821 1.1821 0.9405 0.9405
0.7287 0.7287 0.6006 0.6006 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20596.91618879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10616434
PAW double counting = 18922.93781904 -18778.46110116
entropy T*S EENTRO = 0.04256902
eigenvalues EBANDS = -2154.21957441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53129296 eV
energy without entropy = -383.57386199 energy(sigma->0) = -383.54548264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5930527E-02 (-0.5396101E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1483511 magnetization
Broyden mixing:
rms(total) = 0.39881E-02 rms(broyden)= 0.39535E-02
rms(prec ) = 0.46458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
6.3111 2.9692 2.4989 1.7620 1.7620 1.0371 1.0371 1.1610 1.0287 1.0287
0.7254 0.7254 0.6263 0.6263 0.5788 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20597.71850722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10094511
PAW double counting = 18927.57719270 -18783.10132329
entropy T*S EENTRO = 0.04317822
eigenvalues EBANDS = -2153.41772800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53722349 eV
energy without entropy = -383.58040171 energy(sigma->0) = -383.55161623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3237257E-02 (-0.2064606E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1480874 magnetization
Broyden mixing:
rms(total) = 0.31405E-02 rms(broyden)= 0.31282E-02
rms(prec ) = 0.35774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5246
6.6438 3.2449 2.4018 1.8907 1.8907 1.1157 1.1157 1.0614 1.0614 1.0691
0.7300 0.7300 0.7857 0.7857 0.5631 0.5631 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20598.40741311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09851367
PAW double counting = 18929.05344286 -18784.57787384
entropy T*S EENTRO = 0.04337914
eigenvalues EBANDS = -2152.72952845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54046075 eV
energy without entropy = -383.58383989 energy(sigma->0) = -383.55492046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1845507E-02 (-0.1168609E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1481186 magnetization
Broyden mixing:
rms(total) = 0.15401E-02 rms(broyden)= 0.15365E-02
rms(prec ) = 0.19117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
7.1022 3.5668 2.3448 1.9078 1.9078 1.2057 1.2057 1.1277 1.0332 1.0332
0.9213 0.9213 0.7235 0.7235 0.2661 0.6743 0.5568 0.5568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20598.60208953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09372244
PAW double counting = 18929.49511095 -18785.01909018
entropy T*S EENTRO = 0.04382674
eigenvalues EBANDS = -2152.53280567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54230625 eV
energy without entropy = -383.58613299 energy(sigma->0) = -383.55691517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.1439259E-02 (-0.1147675E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1482796 magnetization
Broyden mixing:
rms(total) = 0.19463E-02 rms(broyden)= 0.19424E-02
rms(prec ) = 0.23759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
7.2384 3.6522 2.3344 1.8858 1.8858 1.0854 1.0854 1.0697 1.0697 1.0490
1.0490 1.0513 0.2661 0.7285 0.7285 0.6977 0.6977 0.5685 0.5685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20598.74830301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08972089
PAW double counting = 18930.13952063 -18785.66310373
entropy T*S EENTRO = 0.04437297
eigenvalues EBANDS = -2152.38497226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54374551 eV
energy without entropy = -383.58811848 energy(sigma->0) = -383.55853650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2816723E-03 (-0.2990047E-05)
number of electron 183.9999964 magnetization
augmentation part 6.1482663 magnetization
Broyden mixing:
rms(total) = 0.17373E-02 rms(broyden)= 0.17365E-02
rms(prec ) = 0.21743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
7.2395 3.6532 2.3397 1.8842 1.8842 1.0956 1.0956 1.0628 1.0628 1.0544
1.0544 1.0485 0.7281 0.7281 0.6945 0.6945 0.5686 0.5686 0.2661 0.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20598.77915022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08933704
PAW double counting = 18930.23205521 -18785.75555437
entropy T*S EENTRO = 0.04460555
eigenvalues EBANDS = -2152.35433939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54402718 eV
energy without entropy = -383.58863273 energy(sigma->0) = -383.55889570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2941175E-05 (-0.4090334E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1482663 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73731339
-Hartree energ DENC = -20598.77915664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08932709
PAW double counting = 18930.22983450 -18785.75333195
entropy T*S EENTRO = 0.04460896
eigenvalues EBANDS = -2152.35433108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54403012 eV
energy without entropy = -383.58863908 energy(sigma->0) = -383.55889978
--------------------------------------------------------------------------------------------------------
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 -57.6059 2 -57.5261 3 -57.9102 4 -57.6917 5 -57.6223
6 -58.0314 7 -93.1727 8 -93.4735 9 -93.3001 10 -93.0162
11 -92.9683 12 -93.2310 13 -93.5953 14 -93.2559 15 -93.0298
16 -93.0974 17 -79.4750 18 -79.9234 19 -80.4073 20 -80.1614
21 -79.5525 22 -79.8933 23 -80.5108 24 -80.2860 25 -72.1865
26 -72.3638 27 -72.5080 28 -72.1109 29 -72.5135 30 -72.4421
31 -41.7094 32 -41.6306 33 -43.5351 34 -41.3376 35 -41.2843
36 -41.3709 37 -41.7043 38 -41.7198 39 -41.6734 40 -44.7654
41 -44.5897 42 -40.0556 43 -39.9558 44 -40.0158 45 -40.0107
46 -39.9204 47 -39.9998 48 -43.0739 49 -43.0891 50 -43.2036
51 -43.2158 52 -41.8163 53 -41.7213 54 -43.6281 55 -41.4447
56 -41.3866 57 -41.4607 58 -41.8151 59 -41.8673 60 -41.8001
61 -44.8218 62 -44.7192 63 -40.0441 64 -39.9737 65 -40.0829
66 -40.0520 67 -40.0691 68 -40.0952 69 -43.2361 70 -43.2291
71 -43.1478 72 -43.1532
E-fermi : -5.3580 XC(G=0): -1.0898 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0696 2.00000
2 -24.9204 2.00000
3 -24.5034 2.00000
4 -24.4148 2.00000
5 -24.2406 2.00000
6 -24.2119 2.00000
7 -23.7136 2.00000
8 -23.6846 2.00000
9 -20.7371 2.00000
10 -20.6938 2.00000
11 -20.5622 2.00000
12 -20.5074 2.00000
13 -19.7596 2.00000
14 -19.7462 2.00000
15 -17.3216 2.00000
16 -17.2144 2.00000
17 -16.8247 2.00000
18 -16.7315 2.00000
19 -16.4254 2.00000
20 -16.3505 2.00000
21 -13.7419 2.00000
22 -13.7271 2.00000
23 -13.4476 2.00000
24 -13.3386 2.00000
25 -12.9812 2.00000
26 -12.9694 2.00000
27 -12.5373 2.00000
28 -12.4179 2.00000
29 -12.3982 2.00000
30 -12.3404 2.00000
31 -11.8017 2.00000
32 -11.7631 2.00000
33 -11.6246 2.00000
34 -11.6180 2.00000
35 -11.5527 2.00000
36 -11.4841 2.00000
37 -10.6881 2.00000
38 -10.6421 2.00000
39 -10.3077 2.00000
40 -10.2172 2.00000
41 -10.0242 2.00000
42 -9.9782 2.00000
43 -9.8787 2.00000
44 -9.8187 2.00000
45 -9.7946 2.00000
46 -9.7741 2.00000
47 -9.6966 2.00000
48 -9.6166 2.00000
49 -9.5322 2.00000
50 -9.4876 2.00000
51 -9.3749 2.00000
52 -9.3310 2.00000
53 -9.2732 2.00000
54 -9.1828 2.00000
55 -9.1529 2.00000
56 -9.1091 2.00000
57 -8.8367 2.00000
58 -8.8146 2.00000
59 -8.7421 2.00000
60 -8.6880 2.00000
61 -8.6249 2.00000
62 -8.4949 2.00000
63 -8.2838 2.00000
64 -8.2649 2.00000
65 -8.2009 2.00000
66 -8.1505 2.00000
67 -8.0252 2.00000
68 -8.0096 2.00000
69 -7.8545 2.00000
70 -7.7860 2.00000
71 -7.7149 2.00000
72 -7.5699 2.00000
73 -7.4725 2.00000
74 -7.3879 2.00000
75 -7.3083 2.00000
76 -7.2601 2.00000
77 -7.2093 2.00000
78 -7.1043 2.00000
79 -7.0819 2.00000
80 -7.0256 2.00000
81 -6.8808 2.00000
82 -6.8329 2.00000
83 -6.7267 2.00000
84 -6.6584 2.00000
85 -6.2687 2.00000
86 -6.2298 2.00000
87 -6.0350 2.00002
88 -6.0311 2.00002
89 -5.7320 2.02378
90 -5.5813 2.06678
91 -5.5348 2.01704
92 -5.4905 1.89236
93 -0.9166 -0.00000
94 -0.7281 -0.00000
95 -0.4920 -0.00000
96 -0.4593 -0.00000
97 -0.2858 -0.00000
98 -0.2600 -0.00000
99 -0.1082 -0.00000
100 -0.0470 -0.00000
101 0.0627 0.00000
102 0.1997 0.00000
103 0.2383 0.00000
104 0.2470 0.00000
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106 0.3446 0.00000
107 0.3753 0.00000
108 0.4289 0.00000
109 0.4410 0.00000
110 0.4714 0.00000
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112 0.5499 0.00000
113 0.5932 0.00000
114 0.6525 0.00000
115 0.6719 0.00000
116 0.6915 0.00000
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118 0.7376 0.00000
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120 0.7919 0.00000
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122 0.8703 0.00000
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124 0.9003 0.00000
125 0.9502 0.00000
126 0.9681 0.00000
127 1.0122 0.00000
128 1.0309 0.00000
129 1.0730 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
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.020 -0.194 -0.115 0.002 -0.030 -0.018
-3.081 1.332 -0.014 0.156 0.084 -0.001 0.017 0.010
0.020 -0.014 1.593 -0.005 0.004 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.004 -0.007 1.593 -0.006 0.002 0.128
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-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 2998.59020 5398.24716 5863.88753 962.09876 1027.39379 -825.32194
Hartree 5085.57494 7421.25864 8092.41681 728.18705 865.41737 -787.27036
E(xc) -724.01623 -723.55817 -724.01632 0.72326 0.40474 0.00687
Local -10064.58449-14781.80290-15961.21749 -1647.55526 -1879.84276 1625.29891
n-local -63.28741 -63.58274 -66.62633 0.26590 0.47312 1.22278
augment 10.05785 9.31472 11.94033 -2.14209 -0.59800 -0.50601
Kinetic 2733.80292 2716.13194 2759.02875 -41.41328 -13.20197 -13.18966
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0994662 -11.2286016 -11.8239792 0.1643444 0.0462825 0.2406006
in kB -1.9759237 -1.9989123 -2.1049013 0.0292565 0.0082392 0.0428316
external PRESSURE = -2.0265791 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.430E+02 0.226E+02 0.921E+02 0.398E-12 0.711E-13 0.110E-12 0.432E+02 -.224E+02 -.922E+02 -.209E+00 -.178E+00 0.140E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47832 11.19816 6.32429 -0.019208 -0.012347 0.004259
10.85616 9.01858 8.52117 -0.007926 -0.003106 -0.000381
13.60766 10.88847 6.16741 -0.015553 -0.001099 0.005788
17.78105 6.45533 4.65378 -0.005745 -0.004875 -0.005866
15.86017 7.30066 6.95806 -0.012653 0.003285 -0.012959
15.47534 4.46151 4.03049 -0.002489 -0.009646 0.001453
9.90558 10.53721 7.99005 0.040068 0.015999 0.006626
12.13397 12.04025 6.26144 0.019705 0.005487 -0.010541
6.74830 10.20961 8.33061 0.031977 0.018863 -0.016296
5.07874 8.54945 10.17915 0.003269 -0.007921 0.017726
6.62784 7.23604 7.84227 0.009229 -0.021539 -0.001167
17.63732 7.12584 6.40818 0.017891 0.036849 -0.000992
17.30204 4.67352 4.38499 0.005574 0.007563 0.002733
19.62918 9.52392 6.91440 -0.006174 0.017489 -0.042414
19.35744 11.69899 8.97689 -0.122385 -0.063273 -0.111646
18.44538 12.21899 6.13502 0.024227 -0.025488 -0.182552
10.00432 11.74351 9.11917 -0.011154 -0.021082 -0.006135
8.32003 10.09857 7.87094 -0.082540 -0.006225 0.005568
12.18361 12.92850 7.68783 -0.006592 -0.015356 -0.001787
12.14488 13.05877 4.94482 -0.010752 0.013810 0.009974
18.49639 6.14509 7.42881 0.000681 -0.004131 0.003978
18.31725 8.62791 6.48357 -0.016587 -0.033521 0.000557
17.76102 3.90085 5.79907 0.003730 0.001212 -0.002529
18.19398 3.93349 3.18685 -0.005499 -0.002189 -0.006677
6.16002 8.63607 8.80173 -0.002501 -0.012309 0.001822
6.66457 7.48350 6.13847 -0.008785 0.011805 -0.000291
3.65350 9.51588 10.07202 -0.005699 -0.002980 -0.005467
19.16264 11.14559 7.31522 0.048045 -0.007979 0.167326
18.77877 11.83680 4.48217 -0.077348 0.037886 0.172855
20.94002 12.09246 9.51668 0.157775 0.048453 0.032222
10.46453 10.38931 5.57386 0.002296 0.001617 0.001341
9.72998 11.94123 5.99440 -0.001528 -0.005453 0.000592
10.71757 12.38607 8.92336 0.008968 0.007058 -0.004020
10.75620 8.19865 7.79365 0.000480 -0.001802 0.002533
10.47567 8.65747 9.48865 0.002565 -0.002107 0.001268
11.92726 9.23814 8.64550 0.005218 0.001137 0.000553
14.56083 11.44126 6.15580 0.007983 0.003069 0.000226
13.56466 10.27654 5.25290 0.005201 -0.000069 0.001905
13.63630 10.20490 7.02905 0.001575 0.000055 -0.001873
12.94061 13.51494 7.84234 0.003653 0.008268 0.000060
12.99506 13.23429 4.51305 0.004185 -0.001617 -0.004179
6.57582 11.12345 9.50040 0.001759 -0.002238 -0.002486
5.98371 10.74147 7.16466 0.002432 -0.000573 -0.001002
4.69211 7.11491 10.30152 0.004265 0.007365 0.000771
5.76989 9.03581 11.40804 0.003007 0.002858 -0.003104
8.00579 6.80196 8.21625 -0.005353 0.002414 -0.002879
5.63397 6.16743 8.14690 0.000772 0.003397 -0.000631
7.45750 7.96318 5.71940 0.009150 0.004563 -0.006344
5.81028 7.69650 5.62846 -0.005013 0.002589 -0.002970
3.64774 10.46745 10.42840 0.002012 0.016852 0.004666
2.97345 9.39688 9.32528 0.002376 -0.000259 0.002955
17.19838 7.09054 3.96443 0.002026 -0.000423 0.001690
18.84073 6.55804 4.35979 0.002757 0.000059 0.000045
18.44988 5.20238 7.16646 0.001751 -0.000726 -0.001248
15.28614 7.96038 6.28930 0.002696 -0.000853 0.004555
15.82338 7.73009 7.97056 -0.001557 0.001589 0.004989
15.35627 6.32242 6.99347 0.000093 0.005554 -0.003248
15.19530 3.39918 3.96065 0.005279 0.003020 0.003202
15.19830 4.94484 3.07993 -0.003554 -0.001826 0.000656
14.86271 4.91974 4.82138 0.000000 -0.002848 0.005376
17.84077 2.93392 5.76534 0.008051 0.001455 -0.001716
17.79764 3.85333 2.30576 0.005921 0.002818 0.008049
20.28907 8.94803 8.12292 0.006689 0.000712 0.014011
20.58070 9.51580 5.76367 -0.003775 -0.003653 0.007110
18.53276 12.94182 9.07583 0.008910 -0.015720 -0.007259
18.86726 10.63823 9.90396 0.009133 0.014005 -0.030267
16.95583 12.20087 6.24953 -0.039085 0.011115 0.002258
18.95568 13.59446 6.40692 0.004196 0.012855 -0.005182
18.28869 11.06280 4.04013 -0.003502 -0.005849 -0.014441
19.72838 11.90431 4.12590 0.046729 -0.010296 -0.022972
21.58259 11.35066 9.78696 -0.020816 0.011596 -0.002114
21.45010 12.87536 9.11096 -0.030530 -0.033345 0.023936
-----------------------------------------------------------------------------------
total drift: 0.000832 0.026192 0.006770
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5440301249 eV
energy without entropy= -383.5886390818 energy(sigma->0) = -383.55889978
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.671 1.504 0.017 2.193
4 0.672 1.492 0.013 2.176
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.960
8 0.672 0.959 0.317 1.948
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.238 1.896
16 0.679 0.979 0.238 1.896
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.235 0.014 3.212
30 0.964 2.237 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
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 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
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 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 257.337
User time (sec): 253.418
System time (sec): 3.919
Elapsed time (sec): 257.659
Maximum memory used (kb): 2841160.
Average memory used (kb): N/A
Minor page faults: 216516
Major page faults: 0
Voluntary context switches: 4661