iterations/neb0_image01_iter71_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 13:21:26
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 0.202 0.529 0.310- 31 1.11 32 1.11 8 1.86 7 1.88
2 0.256 0.401 0.255- 36 1.09 34 1.09 35 1.10 7 1.87
3 0.125 0.457 0.206- 38 1.11 37 1.11 39 1.12 8 1.90
4 0.658 0.633 0.506- 53 1.10 52 1.11 13 1.84 12 1.89
5 0.562 0.580 0.504- 55 1.10 56 1.10 57 1.10 12 1.84
6 0.609 0.772 0.511- 58 1.11 59 1.11 60 1.12 13 1.88
7 0.256 0.495 0.266- 17 1.67 18 1.67 2 1.87 1 1.88
8 0.156 0.539 0.227- 19 1.68 20 1.71 1 1.86 3 1.90
9 0.347 0.543 0.340- 43 1.49 42 1.50 18 1.68 25 1.79
10 0.436 0.478 0.339- 44 1.51 45 1.54 27 1.76 25 1.77
11 0.361 0.423 0.467- 47 1.45 46 1.45 26 1.70 25 1.78
12 0.617 0.572 0.454- 21 1.66 22 1.67 5 1.84 4 1.89
13 0.655 0.719 0.464- 24 1.66 23 1.69 4 1.84 6 1.88
14 0.647 0.417 0.450- 63 1.49 64 1.49 22 1.64 28 1.71
15 0.584 0.315 0.386- 65 1.48 66 1.52 30 1.71 28 1.78
16 0.578 0.368 0.576- 67 1.49 68 1.50 28 1.68 29 1.81
17 0.271 0.535 0.173- 33 1.01 7 1.67
18 0.294 0.516 0.343- 7 1.67 9 1.68
19 0.181 0.566 0.134- 40 0.96 8 1.68
20 0.117 0.600 0.243- 41 0.92 8 1.71
21 0.616 0.582 0.345- 54 0.98 12 1.66
22 0.634 0.494 0.478- 14 1.64 12 1.67
23 0.643 0.714 0.354- 61 0.99 13 1.69
24 0.704 0.755 0.480- 62 1.01 13 1.66
25 0.381 0.476 0.379- 10 1.77 11 1.78 9 1.79
26 0.335 0.465 0.550- 49 1.00 48 1.04 11 1.70
27 0.456 0.560 0.342- 50 0.99 51 1.09 10 1.76
28 0.603 0.366 0.475- 16 1.68 14 1.71 15 1.78
29 0.616 0.385 0.666- 69 0.98 70 1.00 16 1.81
30 0.620 0.254 0.350- 72 1.03 71 1.08 15 1.71
31 0.190 0.497 0.366- 1 1.11
32 0.209 0.580 0.335- 1 1.11
33 0.243 0.546 0.137- 17 1.01
34 0.251 0.380 0.322- 2 1.09
35 0.288 0.384 0.229- 2 1.10
36 0.229 0.384 0.212- 2 1.09
37 0.098 0.461 0.156- 3 1.11
38 0.111 0.437 0.269- 3 1.11
39 0.150 0.420 0.182- 3 1.12
40 0.164 0.585 0.087- 19 0.96
41 0.092 0.592 0.275- 20 0.92
42 0.362 0.559 0.247- 9 1.50
43 0.348 0.602 0.402- 9 1.49
44 0.461 0.429 0.395- 10 1.51
45 0.439 0.459 0.240- 10 1.54
46 0.330 0.376 0.428- 11 1.45
47 0.400 0.392 0.505- 11 1.45
48 0.303 0.483 0.543- 26 1.04
49 0.352 0.491 0.596- 26 1.00
50 0.480 0.572 0.299- 27 0.99
51 0.461 0.580 0.409- 27 1.09
52 0.652 0.634 0.579- 4 1.11
53 0.691 0.612 0.498- 4 1.10
54 0.628 0.626 0.326- 21 0.98
55 0.564 0.567 0.576- 5 1.10
56 0.539 0.544 0.471- 5 1.10
57 0.548 0.631 0.497- 5 1.10
58 0.608 0.821 0.478- 6 1.11
59 0.608 0.778 0.585- 6 1.11
60 0.577 0.746 0.490- 6 1.12
61 0.656 0.750 0.316- 23 0.99
62 0.705 0.796 0.519- 24 1.01
63 0.659 0.413 0.354- 14 1.49
64 0.687 0.401 0.506- 14 1.49
65 0.543 0.281 0.417- 15 1.48
66 0.576 0.359 0.305- 15 1.52
67 0.544 0.422 0.584- 16 1.49
68 0.558 0.301 0.594- 16 1.50
69 0.622 0.430 0.686- 29 0.98
70 0.641 0.353 0.678- 29 1.00
71 0.648 0.267 0.308- 30 1.08
72 0.632 0.220 0.397- 30 1.03
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)
0.201524590 0.529018210 0.309636920
0.255640250 0.401465720 0.255364970
0.124965990 0.457320770 0.206006990
0.657509270 0.632917410 0.506218000
0.561656790 0.579769580 0.504471890
0.608527890 0.771528580 0.511059810
0.255801870 0.494762990 0.266249720
0.155887680 0.538599720 0.226564440
0.346851530 0.543036010 0.339953430
0.436113820 0.477857340 0.338704010
0.360989040 0.422867990 0.466993360
0.617265060 0.571646530 0.454217540
0.654774320 0.719309600 0.463814890
0.647203120 0.417405140 0.450159030
0.584398030 0.314591390 0.385667630
0.578016490 0.367893800 0.575541690
0.270634080 0.535135530 0.173425430
0.293806330 0.515683950 0.342744560
0.181472220 0.565512030 0.133612020
0.117484310 0.600289990 0.243365380
0.615727380 0.582157520 0.344785760
0.634483220 0.494334200 0.478105760
0.643103470 0.713955100 0.353891870
0.704286660 0.754515930 0.479960560
0.380738610 0.475520140 0.379448280
0.334765200 0.465411900 0.549951910
0.456029740 0.560458030 0.341823220
0.603084990 0.366269650 0.475153170
0.616356360 0.384655590 0.665593980
0.620340750 0.253504860 0.350092310
0.190434010 0.497315600 0.366026650
0.208877750 0.579946630 0.335382980
0.243067920 0.546354090 0.137285110
0.251200350 0.379984910 0.321674940
0.287672720 0.384154950 0.228556290
0.229066080 0.384079270 0.211718310
0.097648440 0.460945240 0.156170030
0.110597740 0.437466890 0.268852570
0.149663730 0.419519550 0.182406310
0.163604760 0.584639350 0.087268970
0.091826720 0.591853570 0.274545190
0.362362050 0.559344770 0.247196320
0.348226930 0.601587230 0.401698790
0.461443640 0.428788610 0.395465430
0.439467300 0.459197880 0.239557180
0.329538510 0.375715230 0.428316180
0.400340090 0.391594070 0.504666180
0.302524140 0.483192260 0.543477480
0.352285330 0.490943810 0.595656520
0.479750700 0.572438070 0.299288570
0.461291520 0.579857170 0.408705670
0.651651220 0.634043940 0.579153990
0.691238440 0.611524060 0.498477900
0.627815550 0.625585260 0.325916090
0.564296470 0.566963490 0.575602520
0.539145890 0.544485940 0.470525840
0.548433020 0.631003440 0.497207670
0.608279630 0.821185120 0.477863660
0.608354890 0.777583650 0.584914520
0.577066530 0.745884420 0.489743720
0.655577270 0.749688580 0.315858700
0.704715830 0.795895550 0.518763650
0.659266220 0.413482020 0.354245180
0.686712860 0.400651210 0.505810660
0.543140470 0.281282170 0.416835760
0.575815100 0.359057230 0.305132290
0.544170740 0.422083710 0.584165240
0.558219450 0.300729310 0.594438600
0.622103500 0.430213550 0.686123310
0.641121970 0.352626140 0.677826190
0.647982980 0.266904410 0.307884590
0.632240230 0.220114560 0.396823000
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)
0.20152459 0.52901821 0.30963692
0.25564025 0.40146572 0.25536497
0.12496599 0.45732077 0.20600699
0.65750927 0.63291741 0.50621800
0.56165679 0.57976958 0.50447189
0.60852789 0.77152858 0.51105981
0.25580187 0.49476299 0.26624972
0.15588768 0.53859972 0.22656444
0.34685153 0.54303601 0.33995343
0.43611382 0.47785734 0.33870401
0.36098904 0.42286799 0.46699336
0.61726506 0.57164653 0.45421754
0.65477432 0.71930960 0.46381489
0.64720312 0.41740514 0.45015903
0.58439803 0.31459139 0.38566763
0.57801649 0.36789380 0.57554169
0.27063408 0.53513553 0.17342543
0.29380633 0.51568395 0.34274456
0.18147222 0.56551203 0.13361202
0.11748431 0.60028999 0.24336538
0.61572738 0.58215752 0.34478576
0.63448322 0.49433420 0.47810576
0.64310347 0.71395510 0.35389187
0.70428666 0.75451593 0.47996056
0.38073861 0.47552014 0.37944828
0.33476520 0.46541190 0.54995191
0.45602974 0.56045803 0.34182322
0.60308499 0.36626965 0.47515317
0.61635636 0.38465559 0.66559398
0.62034075 0.25350486 0.35009231
0.19043401 0.49731560 0.36602665
0.20887775 0.57994663 0.33538298
0.24306792 0.54635409 0.13728511
0.25120035 0.37998491 0.32167494
0.28767272 0.38415495 0.22855629
0.22906608 0.38407927 0.21171831
0.09764844 0.46094524 0.15617003
0.11059774 0.43746689 0.26885257
0.14966373 0.41951955 0.18240631
0.16360476 0.58463935 0.08726897
0.09182672 0.59185357 0.27454519
0.36236205 0.55934477 0.24719632
0.34822693 0.60158723 0.40169879
0.46144364 0.42878861 0.39546543
0.43946730 0.45919788 0.23955718
0.32953851 0.37571523 0.42831618
0.40034009 0.39159407 0.50466618
0.30252414 0.48319226 0.54347748
0.35228533 0.49094381 0.59565652
0.47975070 0.57243807 0.29928857
0.46129152 0.57985717 0.40870567
0.65165122 0.63404394 0.57915399
0.69123844 0.61152406 0.49847790
0.62781555 0.62558526 0.32591609
0.56429647 0.56696349 0.57560252
0.53914589 0.54448594 0.47052584
0.54843302 0.63100344 0.49720767
0.60827963 0.82118512 0.47786366
0.60835489 0.77758365 0.58491452
0.57706653 0.74588442 0.48974372
0.65557727 0.74968858 0.31585870
0.70471583 0.79589555 0.51876365
0.65926622 0.41348202 0.35424518
0.68671286 0.40065121 0.50581066
0.54314047 0.28128217 0.41683576
0.57581510 0.35905723 0.30513229
0.54417074 0.42208371 0.58416524
0.55821945 0.30072931 0.59443860
0.62210350 0.43021355 0.68612331
0.64112197 0.35262614 0.67782619
0.64798298 0.26690441 0.30788459
0.63224023 0.22011456 0.39682300
position of ions in cartesian coordinates (Angst):
6.04573770 10.58036420 4.64455380
7.66920750 8.02931440 3.83047455
3.74897970 9.14641540 3.09010485
19.72527810 12.65834820 7.59327000
16.84970370 11.59539160 7.56707835
18.25583670 15.43057160 7.66589715
7.67405610 9.89525980 3.99374580
4.67663040 10.77199440 3.39846660
10.40554590 10.86072020 5.09930145
13.08341460 9.55714680 5.08056015
10.82967120 8.45735980 7.00490040
18.51795180 11.43293060 6.81326310
19.64322960 14.38619200 6.95722335
19.41609360 8.34810280 6.75238545
17.53194090 6.29182780 5.78501445
17.34049470 7.35787600 8.63312535
8.11902240 10.70271060 2.60138145
8.81418990 10.31367900 5.14116840
5.44416660 11.31024060 2.00418030
3.52452930 12.00579980 3.65048070
18.47182140 11.64315040 5.17178640
19.03449660 9.88668400 7.17158640
19.29310410 14.27910200 5.30837805
21.12859980 15.09031860 7.19940840
11.42215830 9.51040280 5.69172420
10.04295600 9.30823800 8.24927865
13.68089220 11.20916060 5.12734830
18.09254970 7.32539300 7.12729755
18.49069080 7.69311180 9.98390970
18.61022250 5.07009720 5.25138465
5.71302030 9.94631200 5.49039975
6.26633250 11.59893260 5.03074470
7.29203760 10.92708180 2.05927665
7.53601050 7.59969820 4.82512410
8.63018160 7.68309900 3.42834435
6.87198240 7.68158540 3.17577465
2.92945320 9.21890480 2.34255045
3.31793220 8.74933780 4.03278855
4.48991190 8.39039100 2.73609465
4.90814280 11.69278700 1.30903455
2.75480160 11.83707140 4.11817785
10.87086150 11.18689540 3.70794480
10.44680790 12.03174460 6.02548185
13.84330920 8.57577220 5.93198145
13.18401900 9.18395760 3.59335770
9.88615530 7.51430460 6.42474270
12.01020270 7.83188140 7.56999270
9.07572420 9.66384520 8.15216220
10.56855990 9.81887620 8.93484780
14.39252100 11.44876140 4.48932855
13.83874560 11.59714340 6.13058505
19.54953660 12.68087880 8.68730985
20.73715320 12.23048120 7.47716850
18.83446650 12.51170520 4.88874135
16.92889410 11.33926980 8.63403780
16.17437670 10.88971880 7.05788760
16.45299060 12.62006880 7.45811505
18.24838890 16.42370240 7.16795490
18.25064670 15.55167300 8.77371780
17.31199590 14.91768840 7.34615580
19.66731810 14.99377160 4.73788050
21.14147490 15.91791100 7.78145475
19.77798660 8.26964040 5.31367770
20.60138580 8.01302420 7.58715990
16.29421410 5.62564340 6.25253640
17.27445300 7.18114460 4.57698435
16.32512220 8.44167420 8.76247860
16.74658350 6.01458620 8.91657900
18.66310500 8.60427100 10.29184965
19.23365910 7.05252280 10.16739285
19.43948940 5.33808820 4.61826885
18.96720690 4.40229120 5.95234500
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2391
Maximum index for augmentation-charges 1421 (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) : 0.1439903E+04 (-0.4414772E+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 = 13822.73391898
-Hartree energ DENC = -19352.69151577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.22530340
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03193326
eigenvalues EBANDS = -1099.24676931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1439.90282276 eV
energy without entropy = 1439.87088949 energy(sigma->0) = 1439.89217834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1212058E+04 (-0.1135012E+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 = 13822.73391898
-Hartree energ DENC = -19352.69151577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.22530340
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03375145
eigenvalues EBANDS = -2311.30678273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.84462752 eV
energy without entropy = 227.81087607 energy(sigma->0) = 227.83337704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5905321E+03 (-0.5868326E+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 = 13822.73391898
-Hartree energ DENC = -19352.69151577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.22530340
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01708798
eigenvalues EBANDS = -2901.82217021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.68742343 eV
energy without entropy = -362.70451141 energy(sigma->0) = -362.69311942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6929628E+02 (-0.6901419E+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 = 13822.73391898
-Hartree energ DENC = -19352.69151577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.22530340
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02561193
eigenvalues EBANDS = -2971.12697574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.98370500 eV
energy without entropy = -432.00931694 energy(sigma->0) = -431.99224232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1540281E+01 (-0.1537562E+01)
number of electron 184.0000069 magnetization
augmentation part 8.2485585 magnetization
Broyden mixing:
rms(total) = 0.42262E+01 rms(broyden)= 0.42237E+01
rms(prec ) = 0.43869E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -19352.69151577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.22530340
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02655574
eigenvalues EBANDS = -2972.66820042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52398588 eV
energy without entropy = -433.55054162 energy(sigma->0) = -433.53283779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4554220E+02 (-0.1482823E+02)
number of electron 184.0000047 magnetization
augmentation part 6.3439993 magnetization
Broyden mixing:
rms(total) = 0.20677E+01 rms(broyden)= 0.20670E+01
rms(prec ) = 0.21056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
1.1402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -19779.05219937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.37900449
PAW double counting = 10029.44622182 -9883.88219708
entropy T*S EENTRO = 0.03217393
eigenvalues EBANDS = -2520.88041613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.98178778 eV
energy without entropy = -388.01396170 energy(sigma->0) = -387.99251242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3358932E+01 (-0.1280292E+01)
number of electron 184.0000046 magnetization
augmentation part 6.0593815 magnetization
Broyden mixing:
rms(total) = 0.10378E+01 rms(broyden)= 0.10375E+01
rms(prec ) = 0.10631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
1.2722 1.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -19917.40256350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.32691788
PAW double counting = 14784.21652525 -14639.31237602
entropy T*S EENTRO = 0.02340513
eigenvalues EBANDS = -2386.45038933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.62285602 eV
energy without entropy = -384.64626115 energy(sigma->0) = -384.63065773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1458111E+01 (-0.1994024E+00)
number of electron 184.0000046 magnetization
augmentation part 6.1506229 magnetization
Broyden mixing:
rms(total) = 0.43756E+00 rms(broyden)= 0.43752E+00
rms(prec ) = 0.45640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
2.2912 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -19989.53742942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.25192192
PAW double counting = 16873.97007282 -16729.26717058
entropy T*S EENTRO = 0.01737545
eigenvalues EBANDS = -2316.57513991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16474514 eV
energy without entropy = -383.18212059 energy(sigma->0) = -383.17053696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6029103E+00 (-0.6546426E-01)
number of electron 184.0000046 magnetization
augmentation part 6.1241510 magnetization
Broyden mixing:
rms(total) = 0.91218E-01 rms(broyden)= 0.91145E-01
rms(prec ) = 0.11158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3626
2.2897 1.0045 1.0045 1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20074.90660518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.53462757
PAW double counting = 18564.78504823 -18420.38148836
entropy T*S EENTRO = 0.02988149
eigenvalues EBANDS = -2234.59892313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56183480 eV
energy without entropy = -382.59171630 energy(sigma->0) = -382.57179530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4941000E-01 (-0.9839682E-02)
number of electron 184.0000046 magnetization
augmentation part 6.1119779 magnetization
Broyden mixing:
rms(total) = 0.71049E-01 rms(broyden)= 0.71027E-01
rms(prec ) = 0.88026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
2.1822 1.5688 1.0889 1.0889 0.8203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20094.92566429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.04260984
PAW double counting = 18604.62585904 -18460.17988863
entropy T*S EENTRO = 0.03016692
eigenvalues EBANDS = -2215.08113226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51242481 eV
energy without entropy = -382.54259173 energy(sigma->0) = -382.52248045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2885409E-01 (-0.4142911E-02)
number of electron 184.0000046 magnetization
augmentation part 6.1128775 magnetization
Broyden mixing:
rms(total) = 0.64460E-01 rms(broyden)= 0.64326E-01
rms(prec ) = 0.79160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
2.1493 1.8927 1.1902 1.1902 0.9789 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20113.18646903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.33508223
PAW double counting = 18587.76552505 -18443.24011102
entropy T*S EENTRO = 0.03695336
eigenvalues EBANDS = -2197.17017588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.48357072 eV
energy without entropy = -382.52052407 energy(sigma->0) = -382.49588850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1203827E-01 (-0.2071578E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1113339 magnetization
Broyden mixing:
rms(total) = 0.74261E-01 rms(broyden)= 0.73957E-01
rms(prec ) = 0.87029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
2.4614 2.4614 1.0936 1.0936 0.9185 0.9185 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20127.84624264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.62036967
PAW double counting = 18600.89274026 -18456.33182661
entropy T*S EENTRO = 0.03287848
eigenvalues EBANDS = -2182.81507619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.47153245 eV
energy without entropy = -382.50441093 energy(sigma->0) = -382.48249195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1807812E-01 (-0.5008164E-02)
number of electron 184.0000046 magnetization
augmentation part 6.1089957 magnetization
Broyden mixing:
rms(total) = 0.20775E-01 rms(broyden)= 0.20515E-01
rms(prec ) = 0.31843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3633
2.8131 2.6297 1.0491 1.0491 1.0998 1.0998 0.8731 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20142.86735876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87594124
PAW double counting = 18590.48733130 -18445.89584617
entropy T*S EENTRO = 0.03569865
eigenvalues EBANDS = -2168.06484516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45345433 eV
energy without entropy = -382.48915298 energy(sigma->0) = -382.46535388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4528260E-02 (-0.1327144E-02)
number of electron 184.0000046 magnetization
augmentation part 6.1049496 magnetization
Broyden mixing:
rms(total) = 0.21229E-01 rms(broyden)= 0.21169E-01
rms(prec ) = 0.27843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
3.1336 2.5452 1.3433 1.3433 0.9559 0.9559 0.9418 0.9418 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20157.06360856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04927667
PAW double counting = 18566.33493409 -18421.72429836
entropy T*S EENTRO = 0.03688630
eigenvalues EBANDS = -2154.06679731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45798259 eV
energy without entropy = -382.49486889 energy(sigma->0) = -382.47027803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1043322E-01 (-0.4889127E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1048680 magnetization
Broyden mixing:
rms(total) = 0.14251E-01 rms(broyden)= 0.14187E-01
rms(prec ) = 0.19001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
3.7342 2.4653 1.8788 1.1946 1.1946 1.0088 1.0088 0.8752 0.8752 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20166.50965754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12287518
PAW double counting = 18550.10123794 -18405.48444473
entropy T*S EENTRO = 0.03581029
eigenvalues EBANDS = -2144.70986153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46841581 eV
energy without entropy = -382.50422610 energy(sigma->0) = -382.48035257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1055406E-01 (-0.3070236E-03)
number of electron 184.0000046 magnetization
augmentation part 6.1048753 magnetization
Broyden mixing:
rms(total) = 0.11490E-01 rms(broyden)= 0.11439E-01
rms(prec ) = 0.14172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
4.5294 2.5113 2.2742 1.1554 1.1554 1.0250 1.0250 0.9243 0.7780 0.7780
0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20175.44126307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18890675
PAW double counting = 18538.77711625 -18394.15698487
entropy T*S EENTRO = 0.03725028
eigenvalues EBANDS = -2135.85961979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.47896987 eV
energy without entropy = -382.51622014 energy(sigma->0) = -382.49138663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6349378E-02 (-0.1352900E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1051089 magnetization
Broyden mixing:
rms(total) = 0.69743E-02 rms(broyden)= 0.69387E-02
rms(prec ) = 0.86809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
5.0467 2.4844 2.3373 1.1471 1.1471 0.9818 0.9818 0.9789 0.8522 0.8005
0.8005 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20179.43130351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20381848
PAW double counting = 18533.54264623 -18388.92007324
entropy T*S EENTRO = 0.03612843
eigenvalues EBANDS = -2131.89216021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.48531925 eV
energy without entropy = -382.52144768 energy(sigma->0) = -382.49736206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5136114E-02 (-0.3703450E-04)
number of electron 184.0000046 magnetization
augmentation part 6.1051807 magnetization
Broyden mixing:
rms(total) = 0.42851E-02 rms(broyden)= 0.42822E-02
rms(prec ) = 0.57063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
5.4985 2.5500 2.3551 1.4677 1.4677 1.2831 0.9930 0.9930 0.9548 0.9548
0.7115 0.7115 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20181.35664831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20995101
PAW double counting = 18535.43763988 -18390.81400306
entropy T*S EENTRO = 0.03640199
eigenvalues EBANDS = -2129.97942145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49045536 eV
energy without entropy = -382.52685735 energy(sigma->0) = -382.50258936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1066866E-01 (-0.7873270E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1042805 magnetization
Broyden mixing:
rms(total) = 0.27521E-02 rms(broyden)= 0.27507E-02
rms(prec ) = 0.35566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6292
6.4887 3.0742 2.3444 1.9480 1.2481 1.2481 0.9933 0.9933 0.8992 0.8992
0.8849 0.7451 0.7451 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20183.33227450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20500685
PAW double counting = 18545.04914953 -18400.42614871
entropy T*S EENTRO = 0.03623494
eigenvalues EBANDS = -2128.00871670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.50112402 eV
energy without entropy = -382.53735896 energy(sigma->0) = -382.51320233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3977940E-02 (-0.1630183E-04)
number of electron 184.0000046 magnetization
augmentation part 6.1043391 magnetization
Broyden mixing:
rms(total) = 0.19938E-02 rms(broyden)= 0.19936E-02
rms(prec ) = 0.25025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6584
6.9347 3.2776 2.3623 1.9811 1.1323 1.1323 1.2620 1.2620 0.9619 0.9619
0.9468 0.9468 0.7084 0.7084 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20184.33259336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20009431
PAW double counting = 18545.58422047 -18400.96060361
entropy T*S EENTRO = 0.03617991
eigenvalues EBANDS = -2127.00802424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.50510196 eV
energy without entropy = -382.54128187 energy(sigma->0) = -382.51716193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3166563E-02 (-0.2276636E-04)
number of electron 184.0000046 magnetization
augmentation part 6.1047931 magnetization
Broyden mixing:
rms(total) = 0.13397E-02 rms(broyden)= 0.13383E-02
rms(prec ) = 0.16787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6811
7.3951 3.6487 2.3038 2.3038 1.1081 1.1081 1.2142 1.2142 0.2972 1.0617
1.0617 0.9473 0.9473 0.8556 0.7155 0.7155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20184.62519107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19314032
PAW double counting = 18545.22486766 -18400.60071022
entropy T*S EENTRO = 0.03617225
eigenvalues EBANDS = -2126.71217204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.50826852 eV
energy without entropy = -382.54444077 energy(sigma->0) = -382.52032594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1519279E-02 (-0.4409172E-05)
number of electron 184.0000046 magnetization
augmentation part 6.1046138 magnetization
Broyden mixing:
rms(total) = 0.10175E-02 rms(broyden)= 0.10164E-02
rms(prec ) = 0.12597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7500
7.8843 3.9959 2.4954 2.4954 1.4765 1.4765 1.1452 1.1452 1.0578 1.0578
0.9565 0.9565 0.9303 0.9303 0.7246 0.7246 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20184.82612667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19215245
PAW double counting = 18546.64849361 -18402.02473899
entropy T*S EENTRO = 0.03622249
eigenvalues EBANDS = -2126.51141527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.50978780 eV
energy without entropy = -382.54601029 energy(sigma->0) = -382.52186196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1406062E-02 (-0.8870176E-05)
number of electron 184.0000046 magnetization
augmentation part 6.1045121 magnetization
Broyden mixing:
rms(total) = 0.58916E-03 rms(broyden)= 0.58781E-03
rms(prec ) = 0.72236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7870
8.1123 4.8025 2.5427 2.5427 1.9244 1.0968 1.0968 1.2838 1.2838 0.2972
1.0262 1.0262 0.9567 0.9567 0.8866 0.8866 0.7223 0.7223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20184.91627697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18927877
PAW double counting = 18546.09525124 -18401.47109015
entropy T*S EENTRO = 0.03621835
eigenvalues EBANDS = -2126.42019967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51119386 eV
energy without entropy = -382.54741221 energy(sigma->0) = -382.52326664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5044846E-03 (-0.1719950E-05)
number of electron 184.0000046 magnetization
augmentation part 6.1044961 magnetization
Broyden mixing:
rms(total) = 0.33566E-03 rms(broyden)= 0.33537E-03
rms(prec ) = 0.43487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8030
8.4073 4.9452 2.6882 2.6882 1.8830 1.1582 1.1582 1.3143 1.2492 1.2492
0.2972 1.0846 1.0846 0.9182 0.9182 0.8827 0.8827 0.7240 0.7240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20184.94583466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18862611
PAW double counting = 18545.99007712 -18401.36622677
entropy T*S EENTRO = 0.03622979
eigenvalues EBANDS = -2126.39019452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51169835 eV
energy without entropy = -382.54792814 energy(sigma->0) = -382.52377494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2391524E-03 (-0.1327459E-05)
number of electron 184.0000046 magnetization
augmentation part 6.1045718 magnetization
Broyden mixing:
rms(total) = 0.47862E-03 rms(broyden)= 0.47810E-03
rms(prec ) = 0.52486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8072
8.3884 5.4378 2.9129 2.6376 2.0079 1.0809 1.0809 1.4617 1.3033 1.3033
0.2972 1.0241 1.0241 1.0831 0.9467 0.9467 0.8792 0.8792 0.7246 0.7246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20184.96752174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18817337
PAW double counting = 18545.32351809 -18400.69949204
entropy T*S EENTRO = 0.03620499
eigenvalues EBANDS = -2126.36844473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51193750 eV
energy without entropy = -382.54814248 energy(sigma->0) = -382.52400583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1227028E-03 (-0.3513528E-06)
number of electron 184.0000046 magnetization
augmentation part 6.1045475 magnetization
Broyden mixing:
rms(total) = 0.28706E-03 rms(broyden)= 0.28686E-03
rms(prec ) = 0.32008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8329
8.5716 5.7018 3.1627 2.4590 2.4590 1.7019 1.1076 1.1076 1.2858 1.2858
1.1160 1.1160 0.2972 1.0435 1.0435 0.9380 0.9380 0.8527 0.8527 0.7248
0.7248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20184.98326345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18854282
PAW double counting = 18545.41514601 -18400.79121282
entropy T*S EENTRO = 0.03621805
eigenvalues EBANDS = -2126.35311537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51206020 eV
energy without entropy = -382.54827825 energy(sigma->0) = -382.52413288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7560433E-04 (-0.6961394E-06)
number of electron 184.0000046 magnetization
augmentation part 6.1044662 magnetization
Broyden mixing:
rms(total) = 0.26354E-03 rms(broyden)= 0.26318E-03
rms(prec ) = 0.28188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8278
8.5657 5.9539 3.3452 2.4856 2.2971 1.9217 1.0828 1.0828 1.2223 1.2223
0.2972 1.3014 1.3014 1.0633 1.0633 0.9562 0.9562 0.7250 0.7250 0.9486
0.8475 0.8475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20185.00415053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18906005
PAW double counting = 18545.70733259 -18401.08349421
entropy T*S EENTRO = 0.03621801
eigenvalues EBANDS = -2126.33272630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51213581 eV
energy without entropy = -382.54835382 energy(sigma->0) = -382.52420848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3200971E-04 (-0.1674656E-06)
number of electron 184.0000046 magnetization
augmentation part 6.1044735 magnetization
Broyden mixing:
rms(total) = 0.17131E-03 rms(broyden)= 0.17128E-03
rms(prec ) = 0.18444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8856
8.7239 6.3906 4.0038 2.6337 2.6337 2.1802 1.0844 1.0844 0.2972 1.3265
1.3265 1.1933 1.1933 1.1563 1.1563 0.9472 0.9472 0.7247 0.7247 0.9195
0.9195 0.9164 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20185.00620576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18887026
PAW double counting = 18545.67887739 -18401.05497229
entropy T*S EENTRO = 0.03622314
eigenvalues EBANDS = -2126.33058513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51216782 eV
energy without entropy = -382.54839096 energy(sigma->0) = -382.52424220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2714045E-04 (-0.1916465E-06)
number of electron 184.0000046 magnetization
augmentation part 6.1045033 magnetization
Broyden mixing:
rms(total) = 0.66446E-04 rms(broyden)= 0.66218E-04
rms(prec ) = 0.74425E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
8.7852 6.5192 4.1765 2.6165 2.6165 2.0098 1.0785 1.0785 1.2098 1.2098
1.3639 1.3639 0.2972 1.2826 1.0289 1.0289 1.0140 1.0140 0.9314 0.9314
0.7247 0.7247 0.8377 0.8377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20185.01113118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18876409
PAW double counting = 18545.68785270 -18401.06390281
entropy T*S EENTRO = 0.03622136
eigenvalues EBANDS = -2126.32562369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51219496 eV
energy without entropy = -382.54841632 energy(sigma->0) = -382.52426874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4847499E-05 (-0.3690347E-07)
number of electron 184.0000046 magnetization
augmentation part 6.1045033 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13822.73391898
-Hartree energ DENC = -20185.01222747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18877198
PAW double counting = 18545.63395881 -18401.01002605
entropy T*S EENTRO = 0.03621904
eigenvalues EBANDS = -2126.32452068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51219980 eV
energy without entropy = -382.54841885 energy(sigma->0) = -382.52427282
--------------------------------------------------------------------------------------------------------
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 -57.7409 2 -57.5261 3 -57.9872 4 -57.6214 5 -57.5215
6 -58.0457 7 -93.1194 8 -93.6526 9 -93.0507 10 -92.7607
11 -92.6702 12 -93.1197 13 -93.5748 14 -93.1615 15 -93.0828
16 -92.8870 17 -79.3182 18 -79.5161 19 -80.4568 20 -80.1235
21 -79.4682 22 -79.6967 23 -80.5363 24 -80.3375 25 -71.7378
26 -72.2462 27 -72.0961 28 -72.1745 29 -72.0181 30 -72.5801
31 -41.7899 32 -41.6626 33 -43.0175 34 -41.4082 35 -41.2938
36 -41.4894 37 -41.6258 38 -41.6817 39 -41.5977 40 -44.9156
41 -45.3307 42 -39.7015 43 -39.7505 44 -39.6166 45 -39.5308
46 -39.9423 47 -40.0194 48 -42.7867 49 -43.1279 50 -43.1477
51 -42.2419 52 -41.7305 53 -41.6534 54 -43.4639 55 -41.3888
56 -41.3066 57 -41.4208 58 -41.7506 59 -41.6933 60 -41.6401
61 -44.6728 62 -44.3356 63 -40.1598 64 -39.8042 65 -40.1130
66 -39.8628 67 -39.8309 68 -39.8529 69 -43.2052 70 -42.9696
71 -42.7331 72 -43.1150
E-fermi : -5.0042 XC(G=0): -1.0401 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0584 2.00000
2 -24.9683 2.00000
3 -24.5151 2.00000
4 -24.4141 2.00000
5 -24.0534 2.00000
6 -23.8369 2.00000
7 -23.5656 2.00000
8 -23.2636 2.00000
9 -20.6406 2.00000
10 -20.4020 2.00000
11 -20.2827 2.00000
12 -20.0955 2.00000
13 -19.8095 2.00000
14 -19.1232 2.00000
15 -17.2514 2.00000
16 -17.2236 2.00000
17 -16.7645 2.00000
18 -16.6937 2.00000
19 -16.3636 2.00000
20 -16.3569 2.00000
21 -13.6438 2.00000
22 -13.6199 2.00000
23 -13.2835 2.00000
24 -12.9730 2.00000
25 -12.9514 2.00000
26 -12.6954 2.00000
27 -12.5550 2.00000
28 -12.5105 2.00000
29 -12.2851 2.00000
30 -11.8477 2.00000
31 -11.6660 2.00000
32 -11.4417 2.00000
33 -11.4400 2.00000
34 -11.4042 2.00000
35 -11.2855 2.00000
36 -11.1794 2.00000
37 -10.5692 2.00000
38 -10.3890 2.00000
39 -10.1872 2.00000
40 -10.1828 2.00000
41 -10.0245 2.00000
42 -9.8651 2.00000
43 -9.8549 2.00000
44 -9.8493 2.00000
45 -9.6740 2.00000
46 -9.5965 2.00000
47 -9.5109 2.00000
48 -9.4709 2.00000
49 -9.4519 2.00000
50 -9.3025 2.00000
51 -9.2323 2.00000
52 -9.2063 2.00000
53 -9.1546 2.00000
54 -9.1452 2.00000
55 -9.1159 2.00000
56 -8.8304 2.00000
57 -8.8112 2.00000
58 -8.6959 2.00000
59 -8.6733 2.00000
60 -8.5485 2.00000
61 -8.5404 2.00000
62 -8.2521 2.00000
63 -8.2411 2.00000
64 -8.1477 2.00000
65 -8.0798 2.00000
66 -8.0214 2.00000
67 -7.9496 2.00000
68 -7.8932 2.00000
69 -7.8844 2.00000
70 -7.6598 2.00000
71 -7.6209 2.00000
72 -7.4052 2.00000
73 -7.3435 2.00000
74 -7.2901 2.00000
75 -7.2738 2.00000
76 -7.1492 2.00000
77 -7.1458 2.00000
78 -7.0841 2.00000
79 -6.8609 2.00000
80 -6.7886 2.00000
81 -6.7787 2.00000
82 -6.6954 2.00000
83 -6.6630 2.00000
84 -6.4397 2.00000
85 -6.2869 2.00000
86 -5.9605 2.00000
87 -5.9276 2.00000
88 -5.7727 2.00000
89 -5.5793 2.00037
90 -5.2926 2.06029
91 -5.1727 2.00036
92 -5.1499 1.93897
93 -0.9181 -0.00000
94 -0.7047 -0.00000
95 -0.4862 -0.00000
96 -0.3697 -0.00000
97 -0.2338 -0.00000
98 -0.1674 -0.00000
99 -0.0715 -0.00000
100 -0.0220 -0.00000
101 0.1379 -0.00000
102 0.2079 -0.00000
103 0.2544 -0.00000
104 0.3225 0.00000
105 0.3490 0.00000
106 0.3688 0.00000
107 0.4301 0.00000
108 0.4933 0.00000
109 0.5089 0.00000
110 0.5683 0.00000
111 0.6103 0.00000
112 0.6359 0.00000
113 0.6600 0.00000
114 0.6802 0.00000
115 0.7355 0.00000
116 0.7603 0.00000
117 0.7797 0.00000
118 0.8056 0.00000
119 0.8234 0.00000
120 0.8455 0.00000
121 0.8815 0.00000
122 0.9066 0.00000
123 0.9118 0.00000
124 0.9793 0.00000
125 1.0365 0.00000
126 1.0596 0.00000
127 1.0805 0.00000
128 1.0940 0.00000
129 1.1172 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
10.189 13.549 0.001 0.003 -0.001 -0.003 -0.009 0.004
13.549 18.016 0.001 0.004 -0.002 -0.004 -0.012 0.006
0.001 0.001 -4.325 0.002 -0.002 8.464 -0.003 0.004
0.003 0.004 0.002 -4.322 0.000 -0.003 8.458 -0.001
-0.001 -0.002 -0.002 0.000 -4.318 0.004 -0.001 8.451
-0.003 -0.004 8.464 -0.003 0.004 -18.699 0.005 -0.008
-0.009 -0.012 -0.003 8.458 -0.001 0.005 -18.688 0.001
0.004 0.006 0.004 -0.001 8.451 -0.008 0.001 -18.675
total augmentation occupancy for first ion, spin component: 1
7.194 -3.039 0.079 0.180 -0.028 0.012 0.027 -0.005
-3.039 1.311 -0.062 -0.142 0.037 -0.006 -0.015 0.003
0.079 -0.062 1.585 -0.002 0.000 0.137 -0.004 0.005
0.180 -0.142 -0.002 1.577 -0.002 -0.004 0.129 -0.001
-0.028 0.037 0.000 -0.002 1.594 0.005 -0.001 0.123
0.012 -0.006 0.137 -0.004 0.005 0.012 -0.001 0.001
0.027 -0.015 -0.004 0.129 -0.001 -0.001 0.011 -0.000
-0.005 0.003 0.005 -0.001 0.123 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 5093.14828 3586.12041 5143.45272 526.81686 -490.10685 1396.34817
Hartree 7077.26882 5725.99674 7381.74796 438.99938 -410.24764 1363.37449
E(xc) -722.63721 -722.96605 -722.73291 0.27214 -0.27773 0.03442
Local -14156.00894-11308.52386-14491.79841 -955.48195 880.08026 -2762.69143
n-local -63.68878 -62.39442 -62.78547 -0.66123 -0.33362 -2.81053
augment 10.39682 10.30012 9.76491 -0.60134 1.41607 -0.00753
Kinetic 2736.81215 2744.04436 2712.15637 -7.92969 19.97235 1.36119
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.9461225 -14.6599596 -17.4320775 1.4141782 0.5028396 -4.3912192
in kB -2.1266452 -2.6097617 -3.1032533 0.2517516 0.0895154 -0.7817235
external PRESSURE = -2.6132200 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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-.272E+02 -.590E+02 -.606E+02 0.289E+02 0.683E+02 0.638E+02 -.135E+01 -.763E+01 -.263E+01 -.507E-05 -.266E-04 -.366E-04
-.725E+02 0.628E+02 -.437E+02 0.788E+02 -.681E+02 0.454E+02 -.562E+01 0.496E+01 -.145E+01 -.252E-04 0.325E-04 -.479E-04
-.700E+02 0.106E+02 0.574E+02 0.729E+02 -.959E+01 -.598E+02 -.453E+01 -.141E+01 0.359E+01 0.922E-05 0.373E-04 0.248E-04
-.396E+02 0.765E+02 -.377E+02 0.417E+02 -.808E+02 0.420E+02 -.233E+01 0.452E+01 -.459E+01 0.348E-05 0.446E-04 0.183E-04
-----------------------------------------------------------------------------------------------
0.275E+02 -.491E+02 -.330E+02 0.568E-12 0.000E+00 -.384E-12 -.274E+02 0.491E+02 0.330E+02 0.106E-02 -.932E-03 0.297E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04574 10.58036 4.64455 -0.308154 0.181244 -0.012770
7.66921 8.02931 3.83047 0.194756 0.512667 0.011451
3.74898 9.14642 3.09010 0.267162 -0.139291 0.046474
19.72528 12.65835 7.59327 -0.183107 -0.515362 0.122870
16.84970 11.59539 7.56708 -0.284318 0.080538 -0.009985
18.25584 15.43057 7.66590 -0.365431 -0.161133 -0.026301
7.67406 9.89526 3.99375 0.704559 0.493040 0.140792
4.67663 10.77199 3.39847 -1.118535 0.351712 -0.391399
10.40555 10.86072 5.09930 -0.077173 -1.034370 0.260922
13.08341 9.55715 5.08056 -0.324272 0.168743 -0.244439
10.82967 8.45736 7.00490 0.326013 1.128716 -0.973526
18.51795 11.43293 6.81326 0.590928 -0.489542 0.020925
19.64323 14.38619 6.95722 -0.154787 0.234754 0.095485
19.41609 8.34810 6.75239 0.482308 0.748655 0.500519
17.53194 6.29183 5.78501 -0.166800 0.848019 -0.148410
17.34049 7.35788 8.63313 0.509688 0.315342 2.870904
8.11902 10.70271 2.60138 -1.286096 -0.173734 -0.411996
8.81419 10.31368 5.14117 0.420772 0.103285 -0.386593
5.44417 11.31024 2.00418 0.438133 -0.431593 0.591464
3.52453 12.00580 3.65048 3.480434 0.020647 -1.612423
18.47182 11.64315 5.17179 0.087263 -0.116897 0.096412
19.03450 9.88668 7.17159 -0.091466 0.718803 -0.285606
19.29310 14.27910 5.30838 0.729224 0.605983 -0.378260
21.12860 15.09032 7.19941 0.184359 1.686261 0.903308
11.42216 9.51040 5.69172 0.211831 0.580453 -0.228958
10.04296 9.30824 8.24928 -1.298948 0.078846 0.012893
13.68089 11.20916 5.12735 -1.401818 -0.419504 3.213624
18.09255 7.32539 7.12730 0.068328 -0.884011 -1.991428
18.49069 7.69311 9.98391 -2.089700 -1.603217 -1.925087
18.61022 5.07010 5.25138 2.101361 -0.112390 -0.901113
5.71302 9.94631 5.49040 -0.006371 0.194985 -0.096662
6.26633 11.59893 5.03074 0.014243 -0.271031 0.019368
7.29204 10.92708 2.05928 1.022403 -0.096749 0.616450
7.53601 7.59970 4.82512 -0.055415 -0.235735 0.211123
8.63018 7.68310 3.42834 0.041736 -0.028686 -0.019486
6.87198 7.68159 3.17577 -0.251253 -0.178112 -0.202745
2.92945 9.21890 2.34255 0.343516 0.054650 0.226208
3.31793 8.74934 4.03279 0.074090 0.102437 -0.214250
4.48991 8.39039 2.73609 -0.375854 0.226143 0.079038
4.90814 11.69279 1.30903 -0.409846 0.269983 -0.421197
2.75480 11.83707 4.11818 -2.659753 -0.688661 1.674938
10.87086 11.18690 3.70794 -0.159454 0.034750 0.256292
10.44681 12.03174 6.02548 0.026196 -0.014683 -0.107718
13.84331 8.57577 5.93198 -0.032651 0.025667 -0.150172
13.18402 9.18396 3.59336 -0.037569 0.085721 0.634591
9.88616 7.51430 6.42474 -0.431849 -0.484744 -0.151746
12.01020 7.83188 7.56999 0.549643 -0.429015 0.282696
9.07572 9.66385 8.15216 0.768507 -0.242575 0.070344
10.56856 9.81888 8.93485 0.215584 0.331620 0.406020
14.39252 11.44876 4.48933 1.240187 0.557471 -0.817716
13.83875 11.59714 6.13059 -0.092352 -0.644610 -2.305196
19.54954 12.68088 8.68731 -0.043371 0.013034 -0.127996
20.73715 12.23048 7.47717 0.012791 0.197625 -0.140035
18.83447 12.51171 4.88874 -0.077226 -0.016120 -0.012431
16.92889 11.33927 8.63404 -0.235152 0.007561 0.005198
16.17438 10.88972 7.05789 -0.118559 0.053638 0.168010
16.45299 12.62007 7.45812 -0.026964 -0.163206 0.064299
18.24839 16.42370 7.16795 -0.001174 -0.207300 0.269466
18.25065 15.55167 8.77372 -0.012737 -0.023204 -0.511528
17.31200 14.91769 7.34616 0.360883 0.341310 0.328308
19.66732 14.99377 4.73788 -0.319766 -0.585646 0.431011
21.14147 15.91791 7.78145 -0.030862 -1.447309 -1.106028
19.77799 8.26964 5.31368 -0.096215 -0.165459 -0.162465
20.60139 8.01302 7.58716 0.105038 -0.124164 -0.061105
16.29421 5.62564 6.25254 -0.107727 -0.033683 0.100579
17.27445 7.18114 4.57698 0.080677 -0.336165 0.396124
16.32512 8.44167 8.76248 -0.067050 -0.023329 -0.033081
16.74658 6.01459 8.91658 -0.044804 0.060965 -0.141469
18.66311 8.60427 10.29185 0.399022 1.703491 0.550844
19.23366 7.05252 10.16739 0.658092 -0.409582 0.204496
19.43949 5.33809 4.61827 -1.638767 -0.402390 1.147514
18.96721 4.40229 5.95234 -0.226385 0.214440 -0.319637
-----------------------------------------------------------------------------------
total drift: 0.044467 0.023861 -0.002045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.5121998031 eV
energy without entropy= -382.5484188456 energy(sigma->0) = -382.52427282
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.487 0.013 2.170
2 0.673 1.513 0.018 2.203
3 0.669 1.482 0.016 2.167
4 0.671 1.496 0.013 2.180
5 0.673 1.513 0.017 2.203
6 0.669 1.485 0.016 2.170
7 0.669 0.948 0.319 1.936
8 0.669 0.931 0.297 1.897
9 0.676 0.929 0.239 1.845
10 0.675 0.951 0.219 1.845
11 0.684 1.001 0.242 1.927
12 0.668 0.960 0.331 1.959
13 0.675 0.962 0.318 1.954
14 0.677 0.980 0.284 1.941
15 0.680 0.973 0.229 1.882
16 0.679 0.977 0.238 1.894
17 1.248 2.919 0.010 4.177
18 1.239 2.946 0.005 4.191
19 1.240 2.962 0.010 4.212
20 1.244 2.964 0.011 4.219
21 1.244 2.947 0.010 4.201
22 1.234 2.972 0.004 4.211
23 1.244 2.938 0.009 4.191
24 1.247 2.920 0.010 4.176
25 0.973 2.160 0.006 3.139
26 0.959 2.249 0.013 3.222
27 0.966 2.204 0.014 3.183
28 0.977 2.223 0.006 3.206
29 0.959 2.247 0.015 3.221
30 0.969 2.193 0.013 3.175
31 0.158 0.002 0.000 0.160
32 0.157 0.002 0.000 0.159
33 0.140 0.005 0.000 0.145
34 0.163 0.002 0.000 0.166
35 0.161 0.002 0.000 0.164
36 0.164 0.002 0.000 0.167
37 0.159 0.002 0.000 0.161
38 0.160 0.002 0.000 0.162
39 0.159 0.002 0.000 0.161
40 0.158 0.006 0.000 0.164
41 0.173 0.008 0.001 0.181
42 0.149 0.001 0.000 0.150
43 0.151 0.001 0.000 0.152
44 0.150 0.001 0.000 0.151
45 0.146 0.001 0.000 0.147
46 0.156 0.001 0.000 0.157
47 0.156 0.001 0.000 0.157
48 0.156 0.004 0.000 0.159
49 0.164 0.004 0.000 0.169
50 0.169 0.005 0.000 0.174
51 0.145 0.003 0.000 0.148
52 0.158 0.002 0.000 0.161
53 0.158 0.002 0.000 0.160
54 0.147 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.160 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
58 0.159 0.002 0.000 0.161
59 0.158 0.002 0.000 0.161
60 0.157 0.002 0.000 0.159
61 0.149 0.005 0.000 0.155
62 0.143 0.005 0.000 0.148
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.148 0.001 0.000 0.148
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.172 0.005 0.000 0.177
70 0.167 0.004 0.000 0.171
71 0.147 0.003 0.000 0.150
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 33.08 55.54 2.95 91.57
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 710.018
User time (sec): 644.028
System time (sec): 65.990
Elapsed time (sec): 711.946
Maximum memory used (kb): 1292184.
Average memory used (kb): N/A
Minor page faults: 358111
Major page faults: 0
Voluntary context switches: 12429