iterations/neb0_image08_iter48_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 08:11:12
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.225 0.525 0.342- 31 1.10 32 1.11 8 1.85 7 1.87
2 0.277 0.394 0.294- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.147 0.454 0.243- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.645 0.472- 52 1.13 53 1.13 12 1.87 13 1.91
5 0.563 0.582 0.522- 57 1.16 56 1.20 55 1.24 12 1.84
6 0.586 0.777 0.469- 59 1.10 60 1.11 58 1.11 13 1.92
7 0.278 0.488 0.300- 17 1.65 18 1.65 2 1.87 1 1.87
8 0.178 0.534 0.261- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.367 0.536 0.374- 42 1.50 43 1.53 18 1.64 25 1.74
10 0.445 0.465 0.340- 45 1.52 44 1.60 25 1.72 27 2.01
11 0.383 0.418 0.502- 47 1.52 46 1.54 26 1.75 25 1.78
12 0.610 0.582 0.442- 22 1.65 21 1.68 5 1.84 4 1.87
13 0.637 0.730 0.424- 23 1.68 24 1.68 4 1.91 6 1.92
14 0.628 0.423 0.420- 64 1.50 63 1.52 22 1.66 28 1.75
15 0.561 0.322 0.349- 65 1.50 66 1.51 30 1.73 28 1.77
16 0.556 0.368 0.545- 67 1.49 68 1.50 29 1.72 28 1.76
17 0.291 0.519 0.201- 33 0.99 7 1.65
18 0.315 0.512 0.374- 9 1.64 7 1.65
19 0.203 0.561 0.168- 40 0.98 8 1.67
20 0.143 0.594 0.290- 41 0.98 8 1.66
21 0.588 0.590 0.339- 54 1.02 12 1.68
22 0.625 0.503 0.447- 12 1.65 14 1.66
23 0.630 0.717 0.314- 61 0.96 13 1.68
24 0.683 0.778 0.437- 62 0.96 13 1.68
25 0.399 0.467 0.408- 10 1.72 9 1.74 11 1.78
26 0.355 0.457 0.589- 48 1.00 49 1.01 11 1.75
27 0.441 0.563 0.309- 50 1.17 10 2.01
28 0.581 0.372 0.438- 14 1.75 16 1.76 15 1.77
29 0.593 0.387 0.630- 69 1.02 70 1.03 16 1.72
30 0.595 0.260 0.310- 72 1.00 71 1.00 15 1.73
31 0.214 0.497 0.401- 1 1.10
32 0.234 0.576 0.366- 1 1.11
33 0.266 0.541 0.171- 17 0.99
34 0.272 0.371 0.360- 2 1.10
35 0.309 0.375 0.267- 2 1.10
36 0.250 0.378 0.249- 2 1.10
37 0.121 0.460 0.194- 3 1.10
38 0.131 0.437 0.306- 3 1.10
39 0.169 0.414 0.220- 3 1.10
40 0.184 0.583 0.124- 19 0.98
41 0.115 0.581 0.315- 20 0.98
42 0.382 0.556 0.283- 9 1.50
43 0.370 0.596 0.438- 9 1.53
44 0.482 0.442 0.410- 10 1.60
45 0.453 0.422 0.258- 10 1.52
46 0.351 0.365 0.466- 11 1.54
47 0.424 0.386 0.540- 11 1.52
48 0.324 0.475 0.577- 26 1.00
49 0.371 0.489 0.631- 26 1.01
50 0.480 0.562 0.310- 27 1.17
51 0.415 0.592 0.369-
52 0.639 0.644 0.541- 4 1.13
53 0.690 0.636 0.466- 4 1.13
54 0.600 0.624 0.296- 21 1.02
55 0.570 0.600 0.600- 5 1.24
56 0.560 0.523 0.506- 5 1.20
57 0.536 0.615 0.487- 5 1.16
58 0.585 0.827 0.440- 6 1.11
59 0.587 0.783 0.542- 6 1.10
60 0.553 0.753 0.454- 6 1.11
61 0.636 0.754 0.274- 23 0.96
62 0.681 0.808 0.487- 24 0.96
63 0.637 0.418 0.321- 14 1.52
64 0.667 0.401 0.474- 14 1.50
65 0.519 0.290 0.382- 15 1.50
66 0.553 0.366 0.269- 15 1.51
67 0.520 0.418 0.558- 16 1.49
68 0.539 0.298 0.555- 16 1.50
69 0.597 0.436 0.646- 29 1.02
70 0.620 0.358 0.646- 29 1.03
71 0.620 0.271 0.266- 30 1.00
72 0.605 0.222 0.349- 30 1.00
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)
0.224676480 0.525113910 0.341843340
0.277145190 0.394367430 0.294154940
0.147109590 0.453990690 0.243393260
0.653111480 0.645057830 0.471526870
0.563243620 0.582122370 0.522067840
0.585834040 0.776781510 0.469413850
0.277848800 0.487560840 0.299584220
0.178460510 0.533836000 0.261220670
0.367287190 0.535931420 0.374487780
0.444834030 0.464984450 0.340130400
0.382850410 0.418153960 0.501572640
0.609632050 0.581941790 0.441853900
0.636878390 0.730498640 0.423922940
0.627595280 0.422825090 0.419619240
0.561081400 0.322437950 0.349199720
0.556360250 0.367870430 0.544664270
0.291245900 0.518769630 0.201130890
0.314896300 0.512324320 0.374269100
0.203153600 0.560938150 0.168150120
0.143172710 0.593990600 0.289863450
0.587819270 0.589530280 0.339016940
0.625158060 0.502991440 0.446590190
0.630216020 0.717265030 0.314151570
0.682735160 0.778109730 0.437229650
0.398863940 0.467145400 0.408109900
0.354668220 0.457206200 0.589345160
0.441133410 0.562788520 0.308979920
0.580774270 0.372471530 0.437889850
0.592674530 0.386622520 0.629985140
0.595440710 0.259643120 0.310092880
0.213605230 0.496572760 0.400743500
0.233527740 0.575658930 0.365806380
0.266174320 0.541293390 0.171002810
0.271794630 0.371132920 0.359690130
0.308800960 0.375256080 0.267379350
0.250416000 0.377852150 0.249177800
0.120529770 0.460472500 0.193591730
0.131434470 0.436829360 0.305751190
0.169069230 0.413508130 0.220167500
0.183980780 0.582899760 0.123988590
0.114566370 0.580618910 0.315488680
0.382311770 0.556044250 0.282729680
0.370303640 0.595779580 0.438050010
0.482321500 0.442480040 0.409943090
0.452960920 0.422394530 0.257737010
0.350671100 0.364676310 0.465501250
0.424184100 0.385699130 0.540386690
0.324159070 0.474950730 0.577208930
0.370666830 0.488624400 0.631068600
0.480070600 0.562110610 0.310196920
0.415481370 0.592273130 0.369492300
0.638862260 0.644337400 0.540953150
0.690335470 0.636010780 0.465738640
0.600019070 0.624300750 0.295860870
0.569647050 0.600085960 0.600068710
0.560394800 0.523350020 0.506023700
0.536410170 0.614958290 0.487342830
0.584651050 0.827494850 0.440002820
0.587451910 0.783393730 0.542389950
0.553282070 0.753466070 0.454221580
0.635906320 0.753992840 0.274090650
0.681423360 0.808070180 0.486934400
0.637462640 0.417648120 0.320626440
0.666599970 0.400976140 0.474463780
0.518899620 0.290218590 0.381926320
0.552512620 0.366322530 0.268881660
0.520350150 0.417835720 0.558370260
0.538634990 0.298227010 0.555364690
0.597340800 0.435728490 0.646399980
0.620113150 0.357807710 0.645681540
0.619680270 0.270854390 0.266495370
0.604768930 0.221824970 0.349407990
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)
0.22467648 0.52511391 0.34184334
0.27714519 0.39436743 0.29415494
0.14710959 0.45399069 0.24339326
0.65311148 0.64505783 0.47152687
0.56324362 0.58212237 0.52206784
0.58583404 0.77678151 0.46941385
0.27784880 0.48756084 0.29958422
0.17846051 0.53383600 0.26122067
0.36728719 0.53593142 0.37448778
0.44483403 0.46498445 0.34013040
0.38285041 0.41815396 0.50157264
0.60963205 0.58194179 0.44185390
0.63687839 0.73049864 0.42392294
0.62759528 0.42282509 0.41961924
0.56108140 0.32243795 0.34919972
0.55636025 0.36787043 0.54466427
0.29124590 0.51876963 0.20113089
0.31489630 0.51232432 0.37426910
0.20315360 0.56093815 0.16815012
0.14317271 0.59399060 0.28986345
0.58781927 0.58953028 0.33901694
0.62515806 0.50299144 0.44659019
0.63021602 0.71726503 0.31415157
0.68273516 0.77810973 0.43722965
0.39886394 0.46714540 0.40810990
0.35466822 0.45720620 0.58934516
0.44113341 0.56278852 0.30897992
0.58077427 0.37247153 0.43788985
0.59267453 0.38662252 0.62998514
0.59544071 0.25964312 0.31009288
0.21360523 0.49657276 0.40074350
0.23352774 0.57565893 0.36580638
0.26617432 0.54129339 0.17100281
0.27179463 0.37113292 0.35969013
0.30880096 0.37525608 0.26737935
0.25041600 0.37785215 0.24917780
0.12052977 0.46047250 0.19359173
0.13143447 0.43682936 0.30575119
0.16906923 0.41350813 0.22016750
0.18398078 0.58289976 0.12398859
0.11456637 0.58061891 0.31548868
0.38231177 0.55604425 0.28272968
0.37030364 0.59577958 0.43805001
0.48232150 0.44248004 0.40994309
0.45296092 0.42239453 0.25773701
0.35067110 0.36467631 0.46550125
0.42418410 0.38569913 0.54038669
0.32415907 0.47495073 0.57720893
0.37066683 0.48862440 0.63106860
0.48007060 0.56211061 0.31019692
0.41548137 0.59227313 0.36949230
0.63886226 0.64433740 0.54095315
0.69033547 0.63601078 0.46573864
0.60001907 0.62430075 0.29586087
0.56964705 0.60008596 0.60006871
0.56039480 0.52335002 0.50602370
0.53641017 0.61495829 0.48734283
0.58465105 0.82749485 0.44000282
0.58745191 0.78339373 0.54238995
0.55328207 0.75346607 0.45422158
0.63590632 0.75399284 0.27409065
0.68142336 0.80807018 0.48693440
0.63746264 0.41764812 0.32062644
0.66659997 0.40097614 0.47446378
0.51889962 0.29021859 0.38192632
0.55251262 0.36632253 0.26888166
0.52035015 0.41783572 0.55837026
0.53863499 0.29822701 0.55536469
0.59734080 0.43572849 0.64639998
0.62011315 0.35780771 0.64568154
0.61968027 0.27085439 0.26649537
0.60476893 0.22182497 0.34940799
position of ions in cartesian coordinates (Angst):
6.74029440 10.50227820 5.12765010
8.31435570 7.88734860 4.41232410
4.41328770 9.07981380 3.65089890
19.59334440 12.90115660 7.07290305
16.89730860 11.64244740 7.83101760
17.57502120 15.53563020 7.04120775
8.33546400 9.75121680 4.49376330
5.35381530 10.67672000 3.91831005
11.01861570 10.71862840 5.61731670
13.34502090 9.29968900 5.10195600
11.48551230 8.36307920 7.52358960
18.28896150 11.63883580 6.62780850
19.10635170 14.60997280 6.35884410
18.82785840 8.45650180 6.29428860
16.83244200 6.44875900 5.23799580
16.69080750 7.35740860 8.16996405
8.73737700 10.37539260 3.01696335
9.44688900 10.24648640 5.61403650
6.09460800 11.21876300 2.52225180
4.29518130 11.87981200 4.34795175
17.63457810 11.79060560 5.08525410
18.75474180 10.05982880 6.69885285
18.90648060 14.34530060 4.71227355
20.48205480 15.56219460 6.55844475
11.96591820 9.34290800 6.12164850
10.64004660 9.14412400 8.84017740
13.23400230 11.25577040 4.63469880
17.42322810 7.44943060 6.56834775
17.78023590 7.73245040 9.44977710
17.86322130 5.19286240 4.65139320
6.40815690 9.93145520 6.01115250
7.00583220 11.51317860 5.48709570
7.98522960 10.82586780 2.56504215
8.15383890 7.42265840 5.39535195
9.26402880 7.50512160 4.01069025
7.51248000 7.55704300 3.73766700
3.61589310 9.20945000 2.90387595
3.94303410 8.73658720 4.58626785
5.07207690 8.27016260 3.30251250
5.51942340 11.65799520 1.85982885
3.43699110 11.61237820 4.73233020
11.46935310 11.12088500 4.24094520
11.10910920 11.91559160 6.57075015
14.46964500 8.84960080 6.14914635
13.58882760 8.44789060 3.86605515
10.52013300 7.29352620 6.98251875
12.72552300 7.71398260 8.10580035
9.72477210 9.49901460 8.65813395
11.12000490 9.77248800 9.46602900
14.40211800 11.24221220 4.65295380
12.46444110 11.84546260 5.54238450
19.16586780 12.88674800 8.11429725
20.71006410 12.72021560 6.98607960
18.00057210 12.48601500 4.43791305
17.08941150 12.00171920 9.00103065
16.81184400 10.46700040 7.59035550
16.09230510 12.29916580 7.31014245
17.53953150 16.54989700 6.60004230
17.62355730 15.66787460 8.13584925
16.59846210 15.06932140 6.81332370
19.07718960 15.07985680 4.11135975
20.44270080 16.16140360 7.30401600
19.12387920 8.35296240 4.80939660
19.99799910 8.01952280 7.11695670
15.56698860 5.80437180 5.72889480
16.57537860 7.32645060 4.03322490
15.61050450 8.35671440 8.37555390
16.15904970 5.96454020 8.33047035
17.92022400 8.71456980 9.69599970
18.60339450 7.15615420 9.68522310
18.59040810 5.41708780 3.99743055
18.14306790 4.43649940 5.24111985
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2391
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1430648E+04 (-0.4409888E+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 = 15125.73924715
-Hartree energ DENC = -20671.91931456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.93891977
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01049037
eigenvalues EBANDS = -1091.97144884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1430.64784607 eV
energy without entropy = 1430.63735570 energy(sigma->0) = 1430.64434928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1200745E+04 (-0.1127139E+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 = 15125.73924715
-Hartree energ DENC = -20671.91931456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.93891977
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04855938
eigenvalues EBANDS = -2292.75449933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.90286458 eV
energy without entropy = 229.85430521 energy(sigma->0) = 229.88667813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5847937E+03 (-0.5807651E+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 = 15125.73924715
-Hartree energ DENC = -20671.91931456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.93891977
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01160125
eigenvalues EBANDS = -2877.51125540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.89084961 eV
energy without entropy = -354.90245086 energy(sigma->0) = -354.89471669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7004648E+02 (-0.6971415E+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 = 15125.73924715
-Hartree energ DENC = -20671.91931456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.93891977
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2947.55773035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.93733000 eV
energy without entropy = -424.94892581 energy(sigma->0) = -424.94119527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1651410E+01 (-0.1648301E+01)
number of electron 183.9999934 magnetization
augmentation part 8.1597947 magnetization
Broyden mixing:
rms(total) = 0.41625E+01 rms(broyden)= 0.41601E+01
rms(prec ) = 0.43208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -20671.91931456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.93891977
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2949.20914079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.58874044 eV
energy without entropy = -426.60033625 energy(sigma->0) = -426.59260571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4378934E+02 (-0.1462961E+02)
number of electron 183.9999954 magnetization
augmentation part 6.2314526 magnetization
Broyden mixing:
rms(total) = 0.20323E+01 rms(broyden)= 0.20315E+01
rms(prec ) = 0.20690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
1.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21091.35049750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.50703331
PAW double counting = 9937.69519700 -9791.98751476
entropy T*S EENTRO = 0.01159867
eigenvalues EBANDS = -2505.65617197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79940250 eV
energy without entropy = -382.81100117 energy(sigma->0) = -382.80326873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3138144E+01 (-0.1155577E+01)
number of electron 183.9999956 magnetization
augmentation part 5.9836700 magnetization
Broyden mixing:
rms(total) = 0.10161E+01 rms(broyden)= 0.10159E+01
rms(prec ) = 0.10410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.2787 1.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21221.49504889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.83287561
PAW double counting = 14471.89170007 -14326.73926709
entropy T*S EENTRO = 0.02431106
eigenvalues EBANDS = -2379.15678218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.66125868 eV
energy without entropy = -379.68556973 energy(sigma->0) = -379.66936236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1399725E+01 (-0.1766714E+00)
number of electron 183.9999955 magnetization
augmentation part 6.0624368 magnetization
Broyden mixing:
rms(total) = 0.41365E+00 rms(broyden)= 0.41361E+00
rms(prec ) = 0.43220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
2.3048 1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21297.16477518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.81574203
PAW double counting = 16628.17451274 -16483.21836287
entropy T*S EENTRO = 0.01616067
eigenvalues EBANDS = -2305.86576344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.26153331 eV
energy without entropy = -378.27769398 energy(sigma->0) = -378.26692020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5492321E+00 (-0.6018583E-01)
number of electron 183.9999955 magnetization
augmentation part 6.0288679 magnetization
Broyden mixing:
rms(total) = 0.89918E-01 rms(broyden)= 0.89859E-01
rms(prec ) = 0.11005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
2.3068 1.0076 1.0076 1.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21381.20602312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.88462487
PAW double counting = 18222.62673327 -18077.92622070
entropy T*S EENTRO = 0.01160780
eigenvalues EBANDS = -2225.08397609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.71230123 eV
energy without entropy = -377.72390902 energy(sigma->0) = -377.71617049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5115713E-01 (-0.8176455E-02)
number of electron 183.9999955 magnetization
augmentation part 6.0246782 magnetization
Broyden mixing:
rms(total) = 0.64603E-01 rms(broyden)= 0.64589E-01
rms(prec ) = 0.81979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
2.2139 0.8956 1.1089 1.1089 1.5846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21400.87481643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.31665545
PAW double counting = 18252.95589489 -18108.20143072
entropy T*S EENTRO = 0.01162114
eigenvalues EBANDS = -2205.85002117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.66114410 eV
energy without entropy = -377.67276524 energy(sigma->0) = -377.66501781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3354800E-01 (-0.2844744E-02)
number of electron 183.9999955 magnetization
augmentation part 6.0237439 magnetization
Broyden mixing:
rms(total) = 0.37201E-01 rms(broyden)= 0.37193E-01
rms(prec ) = 0.53803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
2.3089 2.3089 1.0122 1.0122 1.0345 1.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21420.99201987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.64451938
PAW double counting = 18236.24387485 -18091.41940006
entropy T*S EENTRO = 0.01161895
eigenvalues EBANDS = -2186.09714210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.62759610 eV
energy without entropy = -377.63921505 energy(sigma->0) = -377.63146908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2019609E-01 (-0.1575644E-02)
number of electron 183.9999955 magnetization
augmentation part 6.0193513 magnetization
Broyden mixing:
rms(total) = 0.19850E-01 rms(broyden)= 0.19843E-01
rms(prec ) = 0.33811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
2.9607 2.4978 1.1382 1.1382 0.9772 0.9840 0.9840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21442.35441926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.00456357
PAW double counting = 18224.10241706 -18079.23363307
entropy T*S EENTRO = 0.01160130
eigenvalues EBANDS = -2165.11888236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.60740001 eV
energy without entropy = -377.61900131 energy(sigma->0) = -377.61126711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2664836E-02 (-0.1421972E-02)
number of electron 183.9999955 magnetization
augmentation part 6.0187710 magnetization
Broyden mixing:
rms(total) = 0.14425E-01 rms(broyden)= 0.14420E-01
rms(prec ) = 0.22607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
3.2067 2.5403 1.2107 1.2107 1.1383 0.9630 1.0262 1.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21461.91012304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.26261681
PAW double counting = 18207.95473554 -18063.04946911
entropy T*S EENTRO = 0.01159997
eigenvalues EBANDS = -2145.85504809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.60473517 eV
energy without entropy = -377.61633515 energy(sigma->0) = -377.60860183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1291361E-01 (-0.7901530E-03)
number of electron 183.9999955 magnetization
augmentation part 6.0169454 magnetization
Broyden mixing:
rms(total) = 0.92754E-02 rms(broyden)= 0.92696E-02
rms(prec ) = 0.14253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6883
4.3459 2.5308 2.2031 0.9979 0.9979 1.1376 1.0882 1.0882 0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21474.39158161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.35587278
PAW double counting = 18184.79760813 -18039.88735558
entropy T*S EENTRO = 0.01160134
eigenvalues EBANDS = -2133.48474659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.61764879 eV
energy without entropy = -377.62925012 energy(sigma->0) = -377.62151590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1027674E-01 (-0.3579660E-03)
number of electron 183.9999955 magnetization
augmentation part 6.0165600 magnetization
Broyden mixing:
rms(total) = 0.57630E-02 rms(broyden)= 0.57603E-02
rms(prec ) = 0.81028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7577
5.3469 2.6717 2.3943 1.0224 1.0224 1.1076 1.1076 0.9366 0.9836 0.9836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21484.95067230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.42488778
PAW double counting = 18175.40224299 -18030.48629744
entropy T*S EENTRO = 0.01160025
eigenvalues EBANDS = -2123.01063954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.62792553 eV
energy without entropy = -377.63952577 energy(sigma->0) = -377.63179227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7821301E-02 (-0.1349482E-03)
number of electron 183.9999955 magnetization
augmentation part 6.0169024 magnetization
Broyden mixing:
rms(total) = 0.51799E-02 rms(broyden)= 0.51778E-02
rms(prec ) = 0.64663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7155
5.6334 2.7448 2.4267 1.1178 1.1178 1.0314 1.0314 1.0027 1.0566 1.0566
0.6507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21488.63495786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.43936918
PAW double counting = 18176.92285069 -18032.00651085
entropy T*S EENTRO = 0.01159985
eigenvalues EBANDS = -2119.34905058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.63574683 eV
energy without entropy = -377.64734668 energy(sigma->0) = -377.63961344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7617485E-02 (-0.3285577E-04)
number of electron 183.9999955 magnetization
augmentation part 6.0168711 magnetization
Broyden mixing:
rms(total) = 0.32928E-02 rms(broyden)= 0.32924E-02
rms(prec ) = 0.43302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
6.2374 2.9485 2.3349 2.3349 1.0109 1.0109 1.1647 1.1647 1.0211 1.0211
0.9433 0.7997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21489.89457265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.43364683
PAW double counting = 18185.24197649 -18040.32586805
entropy T*S EENTRO = 0.01159987
eigenvalues EBANDS = -2118.09109954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.64336431 eV
energy without entropy = -377.65496418 energy(sigma->0) = -377.64723093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9103884E-02 (-0.6912763E-04)
number of electron 183.9999955 magnetization
augmentation part 6.0168838 magnetization
Broyden mixing:
rms(total) = 0.20179E-02 rms(broyden)= 0.20174E-02
rms(prec ) = 0.25412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8764
6.9947 3.3472 2.4211 2.4211 1.1184 1.1184 0.9920 0.9920 1.1195 1.1195
0.8584 0.9455 0.9455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21491.23712824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.42265205
PAW double counting = 18194.32793052 -18049.40989701
entropy T*S EENTRO = 0.01159983
eigenvalues EBANDS = -2116.74857811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65246820 eV
energy without entropy = -377.66406803 energy(sigma->0) = -377.65633481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2977893E-02 (-0.1448246E-04)
number of electron 183.9999955 magnetization
augmentation part 6.0167303 magnetization
Broyden mixing:
rms(total) = 0.15570E-02 rms(broyden)= 0.15567E-02
rms(prec ) = 0.18662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
7.1710 3.5676 2.3162 2.3162 1.5956 1.0138 1.0138 1.2950 1.1330 1.1330
0.9821 0.9821 0.9842 0.7978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21491.69193007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41835389
PAW double counting = 18194.75293932 -18049.83467603
entropy T*S EENTRO = 0.01159999
eigenvalues EBANDS = -2116.29268594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65544609 eV
energy without entropy = -377.66704608 energy(sigma->0) = -377.65931275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1760083E-02 (-0.9025769E-05)
number of electron 183.9999955 magnetization
augmentation part 6.0166989 magnetization
Broyden mixing:
rms(total) = 0.91875E-03 rms(broyden)= 0.91819E-03
rms(prec ) = 0.11514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8745
7.4740 3.9602 2.4061 2.4061 1.3929 1.3929 0.9818 0.9818 1.1107 1.1107
1.0176 1.0176 1.1066 0.9628 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21491.83854521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41430495
PAW double counting = 18192.55367571 -18047.63556461
entropy T*S EENTRO = 0.01160003
eigenvalues EBANDS = -2116.14362979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65720617 eV
energy without entropy = -377.66880620 energy(sigma->0) = -377.66107285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6647502E-03 (-0.1408607E-05)
number of electron 183.9999955 magnetization
augmentation part 6.0166228 magnetization
Broyden mixing:
rms(total) = 0.59026E-03 rms(broyden)= 0.59015E-03
rms(prec ) = 0.79076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9393
8.0017 4.3386 2.5222 2.5222 1.7038 1.7038 1.0083 1.0083 1.0983 1.0983
1.1538 1.1538 0.9776 0.9776 0.9676 0.7934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21491.98824144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41467637
PAW double counting = 18193.10409427 -18048.18626094
entropy T*S EENTRO = 0.01159992
eigenvalues EBANDS = -2115.99469185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65787092 eV
energy without entropy = -377.66947084 energy(sigma->0) = -377.66173756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.8618015E-03 (-0.4479612E-05)
number of electron 183.9999955 magnetization
augmentation part 6.0166628 magnetization
Broyden mixing:
rms(total) = 0.48108E-03 rms(broyden)= 0.48079E-03
rms(prec ) = 0.58068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9429
8.1929 4.9748 2.5552 2.5552 1.8181 1.2615 1.2615 1.0016 1.0016 1.3265
1.0840 1.0840 1.1201 1.0301 1.0301 0.9238 0.8091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21492.08519562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41339368
PAW double counting = 18191.81427504 -18046.89629792
entropy T*S EENTRO = 0.01159987
eigenvalues EBANDS = -2115.89746051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65873272 eV
energy without entropy = -377.67033259 energy(sigma->0) = -377.66259935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2875689E-03 (-0.8050268E-06)
number of electron 183.9999955 magnetization
augmentation part 6.0166588 magnetization
Broyden mixing:
rms(total) = 0.22086E-03 rms(broyden)= 0.22076E-03
rms(prec ) = 0.31062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9613
8.3862 5.2494 2.8766 2.5166 2.0433 1.4533 1.4533 1.0048 1.0048 1.0862
1.0862 1.1535 1.1535 1.1829 0.9441 0.9441 0.9655 0.7985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21492.08904189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41304448
PAW double counting = 18191.86194695 -18046.94408410
entropy T*S EENTRO = 0.01159995
eigenvalues EBANDS = -2115.89343844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65902029 eV
energy without entropy = -377.67062024 energy(sigma->0) = -377.66288694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1771542E-03 (-0.9428737E-06)
number of electron 183.9999955 magnetization
augmentation part 6.0166419 magnetization
Broyden mixing:
rms(total) = 0.35170E-03 rms(broyden)= 0.35155E-03
rms(prec ) = 0.38984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9434
8.4715 5.5292 2.9917 2.4725 2.0948 1.5233 1.5233 1.1367 1.1367 1.0127
1.0127 1.0621 1.0621 1.1114 1.1114 0.9570 0.9570 0.9606 0.7980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21492.10617003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41297578
PAW double counting = 18191.60872724 -18046.69080753
entropy T*S EENTRO = 0.01159999
eigenvalues EBANDS = -2115.87647565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65919745 eV
energy without entropy = -377.67079744 energy(sigma->0) = -377.66306411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7400696E-04 (-0.2450263E-06)
number of electron 183.9999955 magnetization
augmentation part 6.0166325 magnetization
Broyden mixing:
rms(total) = 0.15269E-03 rms(broyden)= 0.15265E-03
rms(prec ) = 0.18878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9977
8.6098 5.8795 3.5458 2.5294 2.4246 1.2857 1.2857 1.6737 1.6737 1.0124
1.0124 1.0810 1.0810 1.1874 1.0550 1.0550 0.9236 0.9236 0.9139 0.8010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21492.12289234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41313350
PAW double counting = 18191.62867844 -18046.71081408
entropy T*S EENTRO = 0.01159995
eigenvalues EBANDS = -2115.85992967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65927145 eV
energy without entropy = -377.67087141 energy(sigma->0) = -377.66313810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7634805E-04 (-0.5920979E-06)
number of electron 183.9999955 magnetization
augmentation part 6.0166556 magnetization
Broyden mixing:
rms(total) = 0.27284E-03 rms(broyden)= 0.27269E-03
rms(prec ) = 0.28672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9643
8.6277 6.1527 3.7821 2.6052 2.4187 1.7188 1.1077 1.1077 1.2204 1.2204
1.3256 1.3256 0.9997 0.9997 1.0619 1.0619 0.9878 0.9878 0.8915 0.7989
0.8492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21492.14109072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41323384
PAW double counting = 18191.57848319 -18046.66064057
entropy T*S EENTRO = 0.01159992
eigenvalues EBANDS = -2115.84188621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65934780 eV
energy without entropy = -377.67094772 energy(sigma->0) = -377.66321444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1355181E-04 (-0.1412795E-06)
number of electron 183.9999955 magnetization
augmentation part 6.0166483 magnetization
Broyden mixing:
rms(total) = 0.16938E-03 rms(broyden)= 0.16936E-03
rms(prec ) = 0.17985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9619
8.6255 6.3964 3.9572 2.5471 2.5471 1.8183 1.1021 1.1021 1.4418 1.4418
1.0081 1.0081 1.2587 1.2587 1.0697 1.0697 1.0105 1.0105 0.8938 0.8938
0.9033 0.7980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21492.14132465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41322536
PAW double counting = 18191.68296084 -18046.76512478
entropy T*S EENTRO = 0.01159993
eigenvalues EBANDS = -2115.84165080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65936135 eV
energy without entropy = -377.67096129 energy(sigma->0) = -377.66322800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1191445E-04 (-0.1511026E-06)
number of electron 183.9999955 magnetization
augmentation part 6.0166295 magnetization
Broyden mixing:
rms(total) = 0.96860E-04 rms(broyden)= 0.96668E-04
rms(prec ) = 0.10495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9645
8.7406 6.6237 4.3157 2.7501 2.4429 1.7072 1.7072 1.0139 1.0139 1.2118
1.2118 1.4994 1.0056 1.0056 1.0635 1.0635 1.0985 1.0985 1.0125 1.0125
0.8924 0.8924 0.7992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21492.14102241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41318785
PAW double counting = 18191.74783099 -18046.82998413
entropy T*S EENTRO = 0.01159994
eigenvalues EBANDS = -2115.84193826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65937327 eV
energy without entropy = -377.67097321 energy(sigma->0) = -377.66323992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9035788E-05 (-0.3979453E-07)
number of electron 183.9999955 magnetization
augmentation part 6.0166295 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.73924715
-Hartree energ DENC = -21492.14300134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41309289
PAW double counting = 18191.70082794 -18046.78294993
entropy T*S EENTRO = 0.01159995
eigenvalues EBANDS = -2115.83990456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65938230 eV
energy without entropy = -377.67098225 energy(sigma->0) = -377.66324895
--------------------------------------------------------------------------------------------------------
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 -57.4326 2 -57.4097 3 -57.9110 4 -57.8688 5 -57.9076
6 -58.1330 7 -92.9452 8 -93.3870 9 -92.9807 10 -93.4023
11 -93.0177 12 -93.1649 13 -93.7720 14 -93.2258 15 -92.9717
16 -92.9224 17 -79.2993 18 -79.5228 19 -80.4004 20 -80.1833
21 -79.3849 22 -79.6801 23 -80.4172 24 -80.2142 25 -72.0064
26 -72.4075 27 -72.2910 28 -72.1071 29 -72.4029 30 -72.3836
31 -41.6160 32 -41.4965 33 -43.2919 34 -41.2014 35 -41.1817
36 -41.2879 37 -41.7198 38 -41.7542 39 -41.6867 40 -44.5976
41 -44.5373 42 -39.5204 43 -40.2142 44 -39.4197 45 -40.3876
46 -39.5054 47 -39.8454 48 -43.2302 49 -43.1501 50 -41.3943
51 -41.9264 52 -41.8675 53 -41.5839 54 -43.1448 55 -40.9222
56 -41.1237 57 -41.0039 58 -41.8092 59 -41.8069 60 -41.7142
61 -44.8254 62 -44.8128 63 -39.8134 64 -39.7543 65 -39.9243
66 -39.7883 67 -39.8492 68 -39.9243 69 -43.0441 70 -42.9559
71 -43.2374 72 -43.3078
E-fermi : -4.6111 XC(G=0): -1.0307 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9788 2.00000
2 -24.9396 2.00000
3 -24.4885 2.00000
4 -24.3708 2.00000
5 -23.9592 2.00000
6 -23.9486 2.00000
7 -23.4334 2.00000
8 -23.3058 2.00000
9 -20.6708 2.00000
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11 -20.4575 2.00000
12 -20.0293 2.00000
13 -19.6320 2.00000
14 -18.4835 2.00000
15 -17.2309 2.00000
16 -17.1722 2.00000
17 -16.7894 2.00000
18 -16.6572 2.00000
19 -16.2459 2.00000
20 -16.0178 2.00000
21 -13.5931 2.00000
22 -13.5620 2.00000
23 -13.3504 2.00000
24 -13.2887 2.00000
25 -12.8574 2.00000
26 -12.7826 2.00000
27 -12.4485 2.00000
28 -12.4039 2.00000
29 -12.2700 2.00000
30 -12.2116 2.00000
31 -11.6852 2.00000
32 -11.5872 2.00000
33 -11.4838 2.00000
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35 -11.3236 2.00000
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58 -8.5922 2.00000
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82 -6.5607 2.00000
83 -6.3946 2.00000
84 -6.3626 2.00000
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86 -5.8800 2.00000
87 -5.8667 2.00000
88 -5.7129 2.00000
89 -5.5340 2.00000
90 -5.4729 2.00000
91 -5.3164 2.00001
92 -4.7794 1.99999
93 -1.1614 -0.00000
94 -0.8069 -0.00000
95 -0.7320 -0.00000
96 -0.5046 -0.00000
97 -0.3535 -0.00000
98 -0.2130 -0.00000
99 -0.1026 -0.00000
100 -0.0364 -0.00000
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104 0.2292 -0.00000
105 0.2680 -0.00000
106 0.3187 -0.00000
107 0.3872 -0.00000
108 0.4139 -0.00000
109 0.4521 -0.00000
110 0.4576 -0.00000
111 0.5404 -0.00000
112 0.5513 -0.00000
113 0.6744 -0.00000
114 0.6812 -0.00000
115 0.6944 -0.00000
116 0.7356 0.00000
117 0.7651 0.00000
118 0.7887 0.00000
119 0.8067 0.00000
120 0.8363 0.00000
121 0.8479 0.00000
122 0.8861 0.00000
123 0.9083 0.00000
124 0.9280 0.00000
125 0.9697 0.00000
126 1.0047 0.00000
127 1.0267 0.00000
128 1.0663 0.00000
129 1.0836 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
10.171 13.525 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.525 17.984 0.001 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.001 -4.308 0.001 -0.003 8.429 -0.003 0.005
0.003 0.004 0.001 -4.306 0.001 -0.003 8.425 -0.002
-0.001 -0.001 -0.003 0.001 -4.301 0.005 -0.002 8.417
-0.004 -0.005 8.429 -0.003 0.005 -18.628 0.005 -0.010
-0.010 -0.013 -0.003 8.425 -0.002 0.005 -18.620 0.003
0.003 0.004 0.005 -0.002 8.417 -0.010 0.003 -18.604
total augmentation occupancy for first ion, spin component: 1
7.338 -3.123 0.090 0.188 -0.022 0.013 0.029 -0.004
-3.123 1.356 -0.067 -0.150 0.026 -0.007 -0.016 0.002
0.090 -0.067 1.591 -0.003 -0.007 0.138 -0.003 0.006
0.188 -0.150 -0.003 1.592 0.009 -0.003 0.133 -0.001
-0.022 0.026 -0.007 0.009 1.625 0.006 -0.001 0.126
0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.029 -0.016 -0.003 0.133 -0.001 -0.001 0.011 -0.000
-0.004 0.002 0.006 -0.001 0.126 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4457.38701 4619.56771 6048.77221 537.31124 -545.34956 1088.57893
Hartree 6424.41590 6772.13933 8295.59268 518.73186 -476.51308 1086.86272
E(xc) -719.92472 -720.79279 -720.77510 -0.00572 -0.37000 -0.22737
Local -12861.10135-13387.42160-16321.04677 -1061.36287 1000.78636 -2178.66093
n-local -59.29446 -58.71889 -55.67710 -2.46295 2.75228 -2.68648
augment 10.36604 10.47980 9.11838 0.02250 1.24960 -0.01752
Kinetic 2724.77791 2728.14353 2707.84168 14.11828 15.08089 6.50669
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6109225 -23.8401724 -23.4112749 6.3523274 -2.3635241 0.3560446
in kB -1.8889533 -4.2440204 -4.1676682 1.1308394 -0.4207539 0.0633830
external PRESSURE = -3.4335473 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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-----------------------------------------------------------------------------------------------
0.304E+02 -.501E+02 -.383E+02 -.298E-12 0.284E-12 -.121E-12 -.304E+02 0.501E+02 0.383E+02 0.375E-03 -.142E-02 0.489E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.74029 10.50228 5.12765 -0.118792 -0.033754 -0.032856
8.31436 7.88735 4.41232 -0.002976 0.022748 0.012757
4.41329 9.07981 3.65090 -0.052148 -0.003335 -0.031659
19.59334 12.90116 7.07290 -0.740380 0.315808 0.136488
16.89731 11.64245 7.83102 -0.612031 0.204010 0.858918
17.57502 15.53563 7.04121 0.246622 -0.171121 0.013677
8.33546 9.75122 4.49376 0.080519 0.170004 0.220285
5.35382 10.67672 3.91831 0.008859 -0.172373 0.127935
11.01862 10.71863 5.61732 -1.308597 -0.488270 -0.429894
13.34502 9.29969 5.10196 1.131258 2.044030 1.292643
11.48551 8.36308 7.52359 -0.290993 -0.561423 -0.315232
18.28896 11.63884 6.62781 0.389137 -0.298374 -1.501670
19.10635 14.60997 6.35884 0.472174 -0.208963 0.058460
18.82786 8.45650 6.29429 0.432607 0.339608 -0.219194
16.83244 6.44876 5.23800 -0.202135 0.307775 -0.254597
16.69081 7.35741 8.16996 0.110233 -0.148891 0.050614
8.73738 10.37539 3.01696 -0.268753 0.094205 -0.142168
9.44689 10.24649 5.61404 -0.325270 -0.078088 0.255032
6.09461 11.21876 2.52225 -0.312463 0.270611 -0.494131
4.29518 11.87981 4.34795 -0.603091 0.057549 0.184817
17.63458 11.79061 5.08525 0.643992 1.160443 -0.730561
18.75474 10.05983 6.69885 0.364469 -0.639438 -0.011869
18.90648 14.34530 4.71227 0.122486 -0.150797 0.373069
20.48205 15.56219 6.55844 -0.508545 -0.387765 -0.635265
11.96592 9.34291 6.12165 -0.905391 -0.430349 0.648201
10.64005 9.14412 8.84018 0.884463 -0.581838 -0.680602
13.23400 11.25577 4.63470 2.804971 -1.724983 1.245610
17.42323 7.44943 6.56835 0.044003 0.198393 0.048109
17.78024 7.73245 9.44978 0.530725 -0.202896 0.209586
17.86322 5.19286 4.65139 -0.629763 0.521845 -0.006504
6.40816 9.93146 6.01115 -0.037385 0.003406 -0.010330
7.00583 11.51318 5.48710 -0.011495 -0.044782 -0.033715
7.98523 10.82587 2.56504 0.212777 -0.127598 0.116159
8.15384 7.42266 5.39535 -0.010190 0.013872 0.030509
9.26403 7.50512 4.01069 0.023176 0.012573 -0.017775
7.51248 7.55704 3.73767 -0.041135 -0.082314 -0.050606
3.61589 9.20945 2.90388 -0.022138 -0.027574 -0.031165
3.94303 8.73659 4.58627 0.001007 0.007890 0.004375
5.07208 8.27016 3.30251 0.012644 0.027115 -0.012366
5.51942 11.65800 1.85983 0.314871 -0.216222 0.324137
3.43699 11.61238 4.73233 0.358434 0.129121 -0.166432
11.46935 11.12088 4.24095 -1.423499 -0.157089 0.087347
11.10911 11.91559 6.57075 0.048765 -0.317996 -0.019089
14.46964 8.84960 6.14915 -0.595203 0.466088 -1.159128
13.58883 8.44789 3.86606 -0.456920 0.380157 0.194854
10.52013 7.29353 6.98252 0.406830 0.448980 0.390666
12.72552 7.71398 8.10580 -0.286921 0.250200 -0.216045
9.72477 9.49901 8.65813 -0.922342 0.260542 -0.199130
11.12000 9.77249 9.46603 0.351530 0.211384 0.251624
14.40212 11.24221 4.65295 -2.605098 1.391145 0.758411
12.46444 11.84546 5.54238 3.943165 -1.195012 -2.139430
19.16587 12.88675 8.11430 1.220530 0.399220 -0.044267
20.71006 12.72022 6.98608 -1.235618 0.117260 0.188001
18.00057 12.48602 4.43791 -0.524766 -1.061298 1.459968
17.08941 12.00172 9.00103 -0.587366 -1.288960 -2.985603
16.81184 10.46700 7.59036 -1.024979 2.320257 1.366631
16.09231 12.29917 7.31014 0.704588 -1.275145 1.152031
17.53953 16.54990 6.60004 0.114074 -0.139495 -0.006929
17.62356 15.66787 8.13585 0.037142 -0.044878 -0.051578
16.59846 15.06932 6.81332 0.295922 -0.116567 -0.029237
19.07719 15.07986 4.11136 0.038477 0.278257 -0.167196
20.44270 16.16140 7.30402 0.071739 0.525238 0.495970
19.12388 8.35296 4.80940 -0.062066 -0.065460 0.350666
19.99800 8.01952 7.11696 -0.084169 -0.229075 -0.122136
15.56699 5.80437 5.72889 0.184202 0.101662 -0.011482
16.57538 7.32645 4.03322 0.060993 -0.210320 0.300797
15.61050 8.35671 8.37555 -0.105374 0.042879 -0.155231
16.15905 5.96454 8.33047 0.074602 0.114868 -0.012591
17.92022 8.71457 9.69600 0.029597 -0.255203 0.031970
18.60339 7.15615 9.68522 -0.483328 0.417398 -0.184613
18.59041 5.41709 3.99743 0.437999 0.169206 -0.435360
18.14307 4.43650 5.24112 0.191735 -0.658099 0.507315
-----------------------------------------------------------------------------------
total drift: -0.012353 -0.002072 0.033918
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -377.6593823033 eV
energy without entropy= -377.6709822528 energy(sigma->0) = -377.66324895
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.500 0.013 2.186
2 0.672 1.507 0.017 2.196
3 0.672 1.504 0.017 2.193
4 0.667 1.455 0.013 2.135
5 0.656 1.410 0.013 2.078
6 0.669 1.485 0.017 2.171
7 0.669 0.966 0.335 1.971
8 0.674 0.970 0.326 1.970
9 0.681 0.975 0.288 1.943
10 0.683 0.890 0.182 1.756
11 0.673 0.944 0.215 1.832
12 0.671 0.955 0.337 1.963
13 0.668 0.922 0.294 1.884
14 0.669 0.944 0.265 1.878
15 0.676 0.967 0.230 1.873
16 0.680 0.978 0.235 1.893
17 1.244 2.946 0.010 4.200
18 1.239 2.972 0.006 4.217
19 1.242 2.947 0.010 4.200
20 1.245 2.942 0.010 4.198
21 1.242 2.921 0.009 4.172
22 1.234 2.978 0.004 4.216
23 1.243 2.951 0.010 4.203
24 1.248 2.940 0.011 4.199
25 0.974 2.200 0.007 3.180
26 0.968 2.233 0.015 3.216
27 1.037 1.913 0.010 2.960
28 0.975 2.182 0.006 3.162
29 0.960 2.229 0.013 3.202
30 0.966 2.250 0.015 3.230
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.146 0.006 0.000 0.153
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 0.165
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.151 0.005 0.000 0.157
41 0.152 0.006 0.000 0.158
42 0.147 0.001 0.000 0.148
43 0.147 0.001 0.000 0.148
44 0.140 0.000 0.000 0.141
45 0.145 0.001 0.000 0.146
46 0.147 0.001 0.000 0.147
47 0.148 0.001 0.000 0.148
48 0.166 0.004 0.000 0.171
49 0.163 0.004 0.000 0.168
50 0.134 0.002 0.000 0.136
51 0.115 0.002 0.000 0.117
52 0.155 0.002 0.000 0.158
53 0.151 0.002 0.000 0.153
54 0.138 0.005 0.000 0.143
55 0.137 0.001 0.000 0.138
56 0.142 0.002 0.000 0.144
57 0.149 0.002 0.000 0.151
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.156 0.006 0.000 0.162
62 0.159 0.006 0.000 0.166
63 0.149 0.001 0.000 0.150
64 0.152 0.001 0.000 0.153
65 0.150 0.001 0.000 0.151
66 0.149 0.001 0.000 0.149
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.151
69 0.159 0.004 0.000 0.163
70 0.157 0.004 0.000 0.161
71 0.165 0.004 0.000 0.169
72 0.166 0.004 0.000 0.171
--------------------------------------------------
tot 32.97 55.08 2.94 90.99
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 659.778
User time (sec): 589.567
System time (sec): 70.210
Elapsed time (sec): 660.645
Maximum memory used (kb): 1292968.
Average memory used (kb): N/A
Minor page faults: 365231
Major page faults: 0
Voluntary context switches: 11539