iterations/neb0_image07_iter22_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 02:47:53
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.548 0.583 0.487- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.473 0.364- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.604 0.576 0.434- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.568 0.322 0.360- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.563 0.368 0.555- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.285 0.522 0.191- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.325- 54 0.98 12 1.66
22 0.622 0.501 0.458- 14 1.64 12 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.67
25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.75
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72
27 0.471 0.555 0.366- 50 1.02 51 1.02 10 1.73
28 0.587 0.371 0.448- 14 1.74 15 1.76 16 1.76
29 0.598 0.386 0.641- 70 1.01 69 1.01 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.243 0.379 0.238- 2 1.10
37 0.114 0.461 0.182- 3 1.10
38 0.124 0.437 0.295- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.583 0.303- 20 0.97
42 0.380 0.558 0.275- 9 1.49
43 0.363 0.597 0.426- 9 1.49
44 0.477 0.423 0.418- 10 1.50
45 0.455 0.455 0.268- 10 1.49
46 0.347 0.372 0.450- 11 1.49
47 0.417 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.568 0.326- 27 1.02
51 0.476 0.577 0.427- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.677 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.547 0.573 0.559- 5 1.10
56 0.528 0.543 0.455- 5 1.10
57 0.532 0.631 0.473- 5 1.10
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.49
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.49
67 0.526 0.417 0.561- 16 1.49
68 0.546 0.298 0.566- 16 1.49
69 0.604 0.435 0.657- 29 1.01
70 0.625 0.357 0.655- 29 1.01
71 0.628 0.270 0.278- 30 1.02
72 0.612 0.221 0.363- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.218255400 0.526305830 0.331148580
0.270235040 0.396129360 0.282354290
0.140032730 0.455075730 0.232428240
0.642658780 0.639919670 0.481470440
0.547742780 0.582810650 0.486965070
0.592004290 0.776606220 0.481393490
0.272193150 0.489328380 0.289363230
0.171573290 0.534790660 0.250176270
0.363578550 0.538610790 0.365263040
0.451840930 0.473400900 0.364346750
0.377871160 0.421197670 0.490121950
0.603692810 0.576220670 0.434443730
0.639624290 0.726299670 0.436550320
0.632798820 0.422932400 0.429970990
0.567900470 0.321595810 0.359529870
0.562735820 0.367503400 0.554599570
0.284769890 0.522323600 0.191478610
0.312072930 0.509711980 0.360269890
0.196060410 0.560738320 0.155923930
0.136205500 0.595877240 0.277187800
0.599674490 0.584206910 0.324885390
0.622357080 0.500843380 0.457816120
0.635242770 0.715373050 0.326155370
0.687202680 0.767649780 0.452256430
0.397860050 0.475251320 0.407205610
0.348818110 0.459170230 0.575458070
0.470929460 0.554803240 0.366171390
0.587424000 0.370869680 0.448143400
0.598127940 0.386341600 0.641318390
0.602824070 0.258844120 0.322079370
0.206651500 0.497686950 0.389637440
0.226119710 0.577137240 0.355325940
0.259268100 0.542514900 0.160770490
0.265073490 0.373120270 0.348177680
0.301952270 0.377088400 0.255589560
0.243461090 0.379043990 0.237650080
0.113517790 0.461270570 0.182382640
0.124494540 0.437347580 0.294618550
0.162433720 0.415260360 0.208829200
0.177546010 0.583740130 0.112664900
0.107822430 0.583496440 0.303227360
0.379992790 0.558463350 0.275485830
0.362564800 0.597332290 0.426487200
0.476837240 0.422519650 0.418183810
0.454804340 0.455458230 0.267830770
0.346525670 0.372177230 0.449615600
0.417499830 0.387172170 0.529030250
0.317219040 0.475709290 0.564270480
0.364880520 0.489644930 0.619316590
0.496636900 0.567938730 0.325588100
0.475808260 0.576518100 0.426869340
0.637844340 0.641003170 0.554364610
0.676567760 0.621037630 0.469112170
0.612300310 0.626129620 0.302272350
0.546841520 0.572849390 0.558964910
0.528173910 0.543169830 0.455236950
0.531739670 0.631276950 0.472925210
0.591252190 0.827033330 0.451973330
0.594048460 0.782166520 0.554329510
0.559922330 0.752511310 0.466199750
0.643284250 0.752761060 0.288211730
0.687540800 0.802635310 0.496937740
0.644281790 0.418058070 0.333295270
0.671970270 0.402764610 0.484836210
0.526157120 0.289701480 0.392507120
0.559722280 0.364502400 0.280188260
0.525605960 0.417003420 0.561327210
0.545552880 0.298115760 0.566388380
0.604498880 0.434826160 0.656557960
0.624989880 0.357245130 0.654725520
0.627528940 0.270047720 0.277956970
0.612436540 0.221091030 0.363469540
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)
0.21825540 0.52630583 0.33114858
0.27023504 0.39612936 0.28235429
0.14003273 0.45507573 0.23242824
0.64265878 0.63991967 0.48147044
0.54774278 0.58281065 0.48696507
0.59200429 0.77660622 0.48139349
0.27219315 0.48932838 0.28936323
0.17157329 0.53479066 0.25017627
0.36357855 0.53861079 0.36526304
0.45184093 0.47340090 0.36434675
0.37787116 0.42119767 0.49012195
0.60369281 0.57622067 0.43444373
0.63962429 0.72629967 0.43655032
0.63279882 0.42293240 0.42997099
0.56790047 0.32159581 0.35952987
0.56273582 0.36750340 0.55459957
0.28476989 0.52232360 0.19147861
0.31207293 0.50971198 0.36026989
0.19606041 0.56073832 0.15592393
0.13620550 0.59587724 0.27718780
0.59967449 0.58420691 0.32488539
0.62235708 0.50084338 0.45781612
0.63524277 0.71537305 0.32615537
0.68720268 0.76764978 0.45225643
0.39786005 0.47525132 0.40720561
0.34881811 0.45917023 0.57545807
0.47092946 0.55480324 0.36617139
0.58742400 0.37086968 0.44814340
0.59812794 0.38634160 0.64131839
0.60282407 0.25884412 0.32207937
0.20665150 0.49768695 0.38963744
0.22611971 0.57713724 0.35532594
0.25926810 0.54251490 0.16077049
0.26507349 0.37312027 0.34817768
0.30195227 0.37708840 0.25558956
0.24346109 0.37904399 0.23765008
0.11351779 0.46127057 0.18238264
0.12449454 0.43734758 0.29461855
0.16243372 0.41526036 0.20882920
0.17754601 0.58374013 0.11266490
0.10782243 0.58349644 0.30322736
0.37999279 0.55846335 0.27548583
0.36256480 0.59733229 0.42648720
0.47683724 0.42251965 0.41818381
0.45480434 0.45545823 0.26783077
0.34652567 0.37217723 0.44961560
0.41749983 0.38717217 0.52903025
0.31721904 0.47570929 0.56427048
0.36488052 0.48964493 0.61931659
0.49663690 0.56793873 0.32558810
0.47580826 0.57651810 0.42686934
0.63784434 0.64100317 0.55436461
0.67656776 0.62103763 0.46911217
0.61230031 0.62612962 0.30227235
0.54684152 0.57284939 0.55896491
0.52817391 0.54316983 0.45523695
0.53173967 0.63127695 0.47292521
0.59125219 0.82703333 0.45197333
0.59404846 0.78216652 0.55432951
0.55992233 0.75251131 0.46619975
0.64328425 0.75276106 0.28821173
0.68754080 0.80263531 0.49693774
0.64428179 0.41805807 0.33329527
0.67197027 0.40276461 0.48483621
0.52615712 0.28970148 0.39250712
0.55972228 0.36450240 0.28018826
0.52560596 0.41700342 0.56132721
0.54555288 0.29811576 0.56638838
0.60449888 0.43482616 0.65655796
0.62498988 0.35724513 0.65472552
0.62752894 0.27004772 0.27795697
0.61243654 0.22109103 0.36346954
position of ions in cartesian coordinates (Angst):
6.54766200 10.52611660 4.96722870
8.10705120 7.92258720 4.23531435
4.20098190 9.10151460 3.48642360
19.27976340 12.79839340 7.22205660
16.43228340 11.65621300 7.30447605
17.76012870 15.53212440 7.22090235
8.16579450 9.78656760 4.34044845
5.14719870 10.69581320 3.75264405
10.90735650 10.77221580 5.47894560
13.55522790 9.46801800 5.46520125
11.33613480 8.42395340 7.35182925
18.11078430 11.52441340 6.51665595
19.18872870 14.52599340 6.54825480
18.98396460 8.45864800 6.44956485
17.03701410 6.43191620 5.39294805
16.88207460 7.35006800 8.31899355
8.54309670 10.44647200 2.87217915
9.36218790 10.19423960 5.40404835
5.88181230 11.21476640 2.33885895
4.08616500 11.91754480 4.15781700
17.99023470 11.68413820 4.87328085
18.67071240 10.01686760 6.86724180
19.05728310 14.30746100 4.89233055
20.61608040 15.35299560 6.78384645
11.93580150 9.50502640 6.10808415
10.46454330 9.18340460 8.63187105
14.12788380 11.09606480 5.49257085
17.62272000 7.41739360 6.72215100
17.94383820 7.72683200 9.61977585
18.08472210 5.17688240 4.83119055
6.19954500 9.95373900 5.84456160
6.78359130 11.54274480 5.32988910
7.77804300 10.85029800 2.41155735
7.95220470 7.46240540 5.22266520
9.05856810 7.54176800 3.83384340
7.30383270 7.58087980 3.56475120
3.40553370 9.22541140 2.73573960
3.73483620 8.74695160 4.41927825
4.87301160 8.30520720 3.13243800
5.32638030 11.67480260 1.68997350
3.23467290 11.66992880 4.54841040
11.39978370 11.16926700 4.13228745
10.87694400 11.94664580 6.39730800
14.30511720 8.45039300 6.27275715
13.64413020 9.10916460 4.01746155
10.39577010 7.44354460 6.74423400
12.52499490 7.74344340 7.93545375
9.51657120 9.51418580 8.46405720
10.94641560 9.79289860 9.28974885
14.89910700 11.35877460 4.88382150
14.27424780 11.53036200 6.40304010
19.13533020 12.82006340 8.31546915
20.29703280 12.42075260 7.03668255
18.36900930 12.52259240 4.53408525
16.40524560 11.45698780 8.38447365
15.84521730 10.86339660 6.82855425
15.95219010 12.62553900 7.09387815
17.73756570 16.54066660 6.77959995
17.82145380 15.64333040 8.31494265
16.79766990 15.05022620 6.99299625
19.29852750 15.05522120 4.32317595
20.62622400 16.05270620 7.45406610
19.32845370 8.36116140 4.99942905
20.15910810 8.05529220 7.27254315
15.78471360 5.79402960 5.88760680
16.79166840 7.29004800 4.20282390
15.76817880 8.34006840 8.41990815
16.36658640 5.96231520 8.49582570
18.13496640 8.69652320 9.84836940
18.74969640 7.14490260 9.82088280
18.82586820 5.40095440 4.16935455
18.37309620 4.42182060 5.45204310
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2386
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) : 0.1451696E+04 (-0.4423851E+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 = 15089.63783371
-Hartree energ DENC = -20604.55615054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41507210
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02958716
eigenvalues EBANDS = -1103.62074976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.69637053 eV
energy without entropy = 1451.72595769 energy(sigma->0) = 1451.70623292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223230E+04 (-0.1147282E+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 = 15089.63783371
-Hartree energ DENC = -20604.55615054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41507210
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05239293
eigenvalues EBANDS = -2326.93280334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.46629704 eV
energy without entropy = 228.41390412 energy(sigma->0) = 228.44883274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5897413E+03 (-0.5862910E+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 = 15089.63783371
-Hartree energ DENC = -20604.55615054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41507210
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03025273
eigenvalues EBANDS = -2916.65194453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.27498435 eV
energy without entropy = -361.30523708 energy(sigma->0) = -361.28506859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7164645E+02 (-0.7137962E+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 = 15089.63783371
-Hartree energ DENC = -20604.55615054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41507210
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03866203
eigenvalues EBANDS = -2988.30679924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.92142975 eV
energy without entropy = -432.96009178 energy(sigma->0) = -432.93431709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1618834E+01 (-0.1616182E+01)
number of electron 183.9999973 magnetization
augmentation part 8.2813742 magnetization
Broyden mixing:
rms(total) = 0.42639E+01 rms(broyden)= 0.42614E+01
rms(prec ) = 0.44233E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -20604.55615054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41507210
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03910208
eigenvalues EBANDS = -2989.92607375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54026422 eV
energy without entropy = -434.57936629 energy(sigma->0) = -434.55329824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4578698E+02 (-0.1473332E+02)
number of electron 183.9999972 magnetization
augmentation part 6.3900768 magnetization
Broyden mixing:
rms(total) = 0.20826E+01 rms(broyden)= 0.20818E+01
rms(prec ) = 0.21207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21032.45710344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.63273583
PAW double counting = 10136.70428111 -9991.21362237
entropy T*S EENTRO = 0.03960175
eigenvalues EBANDS = -2536.33871753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.75328535 eV
energy without entropy = -388.79288709 energy(sigma->0) = -388.76648593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3457491E+01 (-0.1305030E+01)
number of electron 183.9999972 magnetization
augmentation part 6.1004671 magnetization
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21175.61868961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.80820890
PAW double counting = 15064.24074132 -14919.48061104
entropy T*S EENTRO = 0.02291391
eigenvalues EBANDS = -2397.14789683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.29579405 eV
energy without entropy = -385.31870796 energy(sigma->0) = -385.30343202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1461204E+01 (-0.1831930E+00)
number of electron 183.9999971 magnetization
augmentation part 6.1941726 magnetization
Broyden mixing:
rms(total) = 0.43069E+00 rms(broyden)= 0.43063E+00
rms(prec ) = 0.45032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.2565 1.0720 1.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21249.76309694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78089503
PAW double counting = 17301.01154474 -17156.46679605
entropy T*S EENTRO = 0.05165636
eigenvalues EBANDS = -2325.32833287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.83459043 eV
energy without entropy = -383.88624679 energy(sigma->0) = -383.85180922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5244508E+00 (-0.1314784E+00)
number of electron 183.9999971 magnetization
augmentation part 6.1692514 magnetization
Broyden mixing:
rms(total) = 0.11408E+00 rms(broyden)= 0.11390E+00
rms(prec ) = 0.13446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
2.3347 1.0693 1.0693 0.7984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21332.78000454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.84722142
PAW double counting = 18953.90900541 -18809.66434356
entropy T*S EENTRO = 0.02811555
eigenvalues EBANDS = -2245.52967321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31013964 eV
energy without entropy = -383.33825519 energy(sigma->0) = -383.31951149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6757837E-01 (-0.2338275E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1586842 magnetization
Broyden mixing:
rms(total) = 0.95161E-01 rms(broyden)= 0.95034E-01
rms(prec ) = 0.11138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
2.3070 1.1471 0.8748 0.8748 0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21353.02369749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45218390
PAW double counting = 19077.23163196 -18932.97427793
entropy T*S EENTRO = 0.03146723
eigenvalues EBANDS = -2225.83940824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24256127 eV
energy without entropy = -383.27402850 energy(sigma->0) = -383.25305034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2325468E-01 (-0.1214713E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1544692 magnetization
Broyden mixing:
rms(total) = 0.76198E-01 rms(broyden)= 0.76066E-01
rms(prec ) = 0.92799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
2.2293 1.4228 1.0972 1.0972 0.8812 0.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21360.97134999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57265948
PAW double counting = 19064.10776183 -18919.81685514
entropy T*S EENTRO = 0.03956925
eigenvalues EBANDS = -2218.03063132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21930659 eV
energy without entropy = -383.25887584 energy(sigma->0) = -383.23249634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3298618E-01 (-0.7811415E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1562489 magnetization
Broyden mixing:
rms(total) = 0.57363E-01 rms(broyden)= 0.57225E-01
rms(prec ) = 0.70768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
2.1501 2.1501 1.0722 1.0722 0.8538 0.8538 0.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21377.05990638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81305350
PAW double counting = 19043.95902866 -18899.60515484
entropy T*S EENTRO = 0.04424429
eigenvalues EBANDS = -2202.21712494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18632041 eV
energy without entropy = -383.23056470 energy(sigma->0) = -383.20106850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1487701E-01 (-0.4257270E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1539232 magnetization
Broyden mixing:
rms(total) = 0.36906E-01 rms(broyden)= 0.36772E-01
rms(prec ) = 0.50017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
2.5054 2.5054 1.1072 1.1072 0.9442 0.7426 0.7426 0.3666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21393.09151709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09251934
PAW double counting = 19039.86069283 -18895.47211442
entropy T*S EENTRO = 0.04550955
eigenvalues EBANDS = -2186.48607291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17144339 eV
energy without entropy = -383.21695294 energy(sigma->0) = -383.18661324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3964454E-02 (-0.1878558E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1495551 magnetization
Broyden mixing:
rms(total) = 0.64208E-01 rms(broyden)= 0.64035E-01
rms(prec ) = 0.73400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
2.6816 2.6816 1.1382 1.1382 0.9615 0.9482 0.9482 0.3824 0.3390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21408.38633512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33391241
PAW double counting = 19032.83684352 -18888.42063167
entropy T*S EENTRO = 0.04764687
eigenvalues EBANDS = -2171.45845426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16747894 eV
energy without entropy = -383.21512581 energy(sigma->0) = -383.18336123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2692960E-02 (-0.4558432E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1498873 magnetization
Broyden mixing:
rms(total) = 0.16919E-01 rms(broyden)= 0.16706E-01
rms(prec ) = 0.24059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
2.9508 2.6448 1.3086 1.3086 0.9059 0.9059 0.9900 0.9900 0.3688 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21418.02378047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44699037
PAW double counting = 19016.94535346 -18872.51576714
entropy T*S EENTRO = 0.04744745
eigenvalues EBANDS = -2161.94456896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16478598 eV
energy without entropy = -383.21223343 energy(sigma->0) = -383.18060180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1120368E-01 (-0.8599583E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1489500 magnetization
Broyden mixing:
rms(total) = 0.18632E-01 rms(broyden)= 0.18575E-01
rms(prec ) = 0.23361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
3.1275 2.6584 1.5019 1.4167 0.9140 0.9140 1.0382 1.0382 0.6259 0.3653
0.3525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21428.57385555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53961191
PAW double counting = 18999.94322703 -18855.50824190
entropy T*S EENTRO = 0.05094283
eigenvalues EBANDS = -2151.50721327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17598966 eV
energy without entropy = -383.22693249 energy(sigma->0) = -383.19297060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5841298E-02 (-0.4569485E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1487421 magnetization
Broyden mixing:
rms(total) = 0.11716E-01 rms(broyden)= 0.11698E-01
rms(prec ) = 0.15273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
3.5013 2.5961 1.5516 1.5516 1.0168 1.0168 0.8995 0.8995 0.8132 0.8132
0.3672 0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21432.97002175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56469602
PAW double counting = 18992.97202115 -18848.53440893
entropy T*S EENTRO = 0.05145488
eigenvalues EBANDS = -2147.14511162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18183095 eV
energy without entropy = -383.23328583 energy(sigma->0) = -383.19898258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6338586E-02 (-0.2992168E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1488040 magnetization
Broyden mixing:
rms(total) = 0.13995E-01 rms(broyden)= 0.13960E-01
rms(prec ) = 0.16407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
4.0184 2.4989 1.5408 1.2868 1.2868 1.0186 1.0186 0.8124 0.8124 0.8534
0.8534 0.3670 0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21436.79499040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58208968
PAW double counting = 18992.95804394 -18848.51670528
entropy T*S EENTRO = 0.05034953
eigenvalues EBANDS = -2143.34649631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18816954 eV
energy without entropy = -383.23851907 energy(sigma->0) = -383.20495272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1758222E-02 (-0.1285690E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1485544 magnetization
Broyden mixing:
rms(total) = 0.13861E-01 rms(broyden)= 0.13850E-01
rms(prec ) = 0.16222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
4.3357 2.4927 1.8640 1.8640 1.1364 1.0269 1.0269 0.8801 0.8801 0.8346
0.8346 0.6022 0.3669 0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21439.09182029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60460050
PAW double counting = 18990.04526221 -18845.60145706
entropy T*S EENTRO = 0.05100144
eigenvalues EBANDS = -2141.07705386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18992776 eV
energy without entropy = -383.24092920 energy(sigma->0) = -383.20692824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7549391E-02 (-0.2386225E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1480272 magnetization
Broyden mixing:
rms(total) = 0.69977E-02 rms(broyden)= 0.69299E-02
rms(prec ) = 0.85525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3983
5.3504 2.7422 2.2566 1.4339 1.3270 1.3270 0.9819 0.9819 0.8839 0.8839
0.7352 0.7352 0.6167 0.3517 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21442.09103440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61554315
PAW double counting = 18992.22439310 -18847.77996943
entropy T*S EENTRO = 0.05137351
eigenvalues EBANDS = -2138.09732239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19747715 eV
energy without entropy = -383.24885066 energy(sigma->0) = -383.21460165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6338030E-02 (-0.1418435E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1480859 magnetization
Broyden mixing:
rms(total) = 0.99624E-02 rms(broyden)= 0.99348E-02
rms(prec ) = 0.10854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
5.3760 2.5897 2.4844 1.4752 1.4752 1.3674 1.0034 1.0034 0.8715 0.8715
0.6682 0.6682 0.6531 0.6531 0.3515 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21444.48085997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61409215
PAW double counting = 18991.52350136 -18847.07855126
entropy T*S EENTRO = 0.05049553
eigenvalues EBANDS = -2135.71203229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20381518 eV
energy without entropy = -383.25431071 energy(sigma->0) = -383.22064702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2496353E-02 (-0.4024716E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1484085 magnetization
Broyden mixing:
rms(total) = 0.45913E-02 rms(broyden)= 0.45835E-02
rms(prec ) = 0.52445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
6.1950 2.8742 2.4945 1.5672 1.5672 1.0530 1.0530 1.0439 1.0439 0.8996
0.8996 0.7921 0.7921 0.6160 0.6160 0.3516 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21444.90351429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61354321
PAW double counting = 18993.42682949 -18848.98200339
entropy T*S EENTRO = 0.05085491
eigenvalues EBANDS = -2135.29156077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20631153 eV
energy without entropy = -383.25716645 energy(sigma->0) = -383.22326317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3519509E-02 (-0.3763746E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1480901 magnetization
Broyden mixing:
rms(total) = 0.38735E-02 rms(broyden)= 0.38565E-02
rms(prec ) = 0.44956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
6.5500 2.8530 2.4080 2.0617 2.0617 1.1603 0.9215 0.9215 1.0299 1.0299
0.8603 0.8603 0.8101 0.8101 0.6363 0.6363 0.3516 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21445.80241685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61195013
PAW double counting = 18995.57009984 -18851.12499868
entropy T*S EENTRO = 0.05057309
eigenvalues EBANDS = -2134.39457788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20983104 eV
energy without entropy = -383.26040414 energy(sigma->0) = -383.22668874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1731480E-02 (-0.2329785E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1482661 magnetization
Broyden mixing:
rms(total) = 0.17728E-02 rms(broyden)= 0.17564E-02
rms(prec ) = 0.21613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
7.3705 3.4877 2.3323 2.1965 2.1965 1.2003 1.1027 1.1027 0.9589 0.9589
0.8665 0.8665 0.7911 0.7911 0.7455 0.6377 0.6377 0.3671 0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21446.09653291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60961200
PAW double counting = 18994.61365610 -18850.16819616
entropy T*S EENTRO = 0.05096143
eigenvalues EBANDS = -2134.10060229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21156252 eV
energy without entropy = -383.26252395 energy(sigma->0) = -383.22854967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2083734E-02 (-0.1298402E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1482141 magnetization
Broyden mixing:
rms(total) = 0.22615E-02 rms(broyden)= 0.22590E-02
rms(prec ) = 0.25605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
7.5255 3.5901 2.3033 2.3033 1.5502 1.5502 0.9989 0.9989 1.1252 1.1252
0.8449 0.8449 0.6435 0.6435 0.7942 0.7942 0.8515 0.7265 0.3516 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21446.48604766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60651790
PAW double counting = 18996.16609198 -18851.72089143
entropy T*S EENTRO = 0.05102902
eigenvalues EBANDS = -2133.70988537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21364626 eV
energy without entropy = -383.26467527 energy(sigma->0) = -383.23065593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.4694155E-03 (-0.2909325E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1481070 magnetization
Broyden mixing:
rms(total) = 0.14279E-02 rms(broyden)= 0.14273E-02
rms(prec ) = 0.16221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5275
7.7201 3.9209 2.3319 2.3319 2.2194 1.2448 1.2448 1.1546 1.1546 0.9227
0.9227 0.8160 0.8160 0.8959 0.8959 0.7536 0.7536 0.6303 0.6303 0.3671
0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21446.53850800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60609989
PAW double counting = 18996.21713780 -18851.77195842
entropy T*S EENTRO = 0.05094611
eigenvalues EBANDS = -2133.65737234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21411567 eV
energy without entropy = -383.26506178 energy(sigma->0) = -383.23109771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6940373E-03 (-0.3773436E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1480720 magnetization
Broyden mixing:
rms(total) = 0.57943E-03 rms(broyden)= 0.57484E-03
rms(prec ) = 0.68471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
7.9947 4.5650 2.3885 2.3885 2.1279 2.1279 1.1766 1.1766 0.9472 0.9472
0.8307 0.8307 0.9991 0.9344 0.9344 0.7671 0.7605 0.7605 0.3671 0.3516
0.6317 0.6317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21446.58651580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60445203
PAW double counting = 18996.16288363 -18851.71780023
entropy T*S EENTRO = 0.05085958
eigenvalues EBANDS = -2133.60822822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21480971 eV
energy without entropy = -383.26566929 energy(sigma->0) = -383.23176290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3313239E-03 (-0.1514865E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1480601 magnetization
Broyden mixing:
rms(total) = 0.84795E-03 rms(broyden)= 0.84501E-03
rms(prec ) = 0.94240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6232
8.3512 4.9934 2.7000 2.7000 2.1449 2.1449 1.1532 1.1532 1.0814 1.0814
0.9361 0.9361 0.8525 0.8525 0.9490 0.8829 0.8829 0.7784 0.7784 0.3671
0.3516 0.6318 0.6318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21446.60455249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60346879
PAW double counting = 18996.05607262 -18851.61091420
entropy T*S EENTRO = 0.05080943
eigenvalues EBANDS = -2133.58956450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21514103 eV
energy without entropy = -383.26595047 energy(sigma->0) = -383.23207751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1840096E-03 (-0.9332702E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1480829 magnetization
Broyden mixing:
rms(total) = 0.37985E-03 rms(broyden)= 0.37952E-03
rms(prec ) = 0.42386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6418
8.4310 5.4630 2.6538 2.6538 2.3962 2.3962 1.1962 1.1962 1.2260 0.9572
0.9572 0.8608 0.8608 1.0203 1.0203 0.9308 0.9308 0.6320 0.6320 0.7665
0.7518 0.7518 0.3671 0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21446.61829251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60305297
PAW double counting = 18995.76947517 -18851.32417247
entropy T*S EENTRO = 0.05083674
eigenvalues EBANDS = -2133.57576424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21532504 eV
energy without entropy = -383.26616178 energy(sigma->0) = -383.23227062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7174894E-04 (-0.3665888E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1480816 magnetization
Broyden mixing:
rms(total) = 0.13870E-03 rms(broyden)= 0.13758E-03
rms(prec ) = 0.16811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6448
8.5112 5.6109 2.7114 2.7114 2.3776 2.3776 1.6848 1.1329 1.1329 0.9593
0.9593 0.8560 0.8560 1.0364 1.0204 1.0204 0.9347 0.9347 0.6319 0.6319
0.3516 0.3671 0.7663 0.7663 0.7774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21446.62697784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60316925
PAW double counting = 18995.93558455 -18851.49035294
entropy T*S EENTRO = 0.05084570
eigenvalues EBANDS = -2133.56720482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21539679 eV
energy without entropy = -383.26624249 energy(sigma->0) = -383.23234536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3708434E-04 (-0.1505792E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1480840 magnetization
Broyden mixing:
rms(total) = 0.13636E-03 rms(broyden)= 0.13584E-03
rms(prec ) = 0.16224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
8.4856 6.0978 3.0329 2.6585 2.6585 2.4970 2.1716 1.3650 1.2046 1.2046
0.9607 0.9607 0.8557 0.8557 0.6319 0.6319 0.3516 0.3671 0.9485 0.9485
0.9471 0.9471 0.7650 0.7650 0.9123 0.8143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21446.63736330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60325352
PAW double counting = 18995.94926293 -18851.50409504
entropy T*S EENTRO = 0.05085589
eigenvalues EBANDS = -2133.55688717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21543388 eV
energy without entropy = -383.26628976 energy(sigma->0) = -383.23238584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3713212E-04 (-0.1673696E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1480802 magnetization
Broyden mixing:
rms(total) = 0.16490E-03 rms(broyden)= 0.16482E-03
rms(prec ) = 0.18354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7021
8.6523 6.5177 3.7256 2.3770 2.3770 2.4125 2.4125 1.5459 1.1470 1.1470
0.9617 0.9617 0.8537 0.8537 0.3516 0.3671 0.6319 0.6319 1.0783 1.0783
0.9327 0.9327 0.7614 0.7614 0.8641 0.8641 0.7569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21446.64907781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60340833
PAW double counting = 18995.95332020 -18851.50820950
entropy T*S EENTRO = 0.05085565
eigenvalues EBANDS = -2133.54530719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21547101 eV
energy without entropy = -383.26632666 energy(sigma->0) = -383.23242289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7507271E-05 (-0.5790214E-07)
number of electron 183.9999971 magnetization
augmentation part 6.1480802 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15089.63783371
-Hartree energ DENC = -21446.65187489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60339755
PAW double counting = 18995.92235992 -18851.47723333
entropy T*S EENTRO = 0.05084806
eigenvalues EBANDS = -2133.54251513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21547852 eV
energy without entropy = -383.26632657 energy(sigma->0) = -383.23242787
--------------------------------------------------------------------------------------------------------
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 -57.5611 2 -57.3988 3 -57.9507 4 -57.6550 5 -57.5193
6 -58.0472 7 -93.0358 8 -93.5022 9 -93.0170 10 -92.7698
11 -92.7390 12 -93.1857 13 -93.6016 14 -93.1318 15 -92.8008
16 -92.7675 17 -79.3417 18 -79.6768 19 -80.4120 20 -80.2263
21 -79.6244 22 -79.8379 23 -80.5355 24 -80.3076 25 -71.9555
26 -72.1912 27 -72.2149 28 -71.9178 29 -72.1330 30 -72.2990
31 -41.6781 32 -41.5838 33 -43.3904 34 -41.1951 35 -41.1503
36 -41.2563 37 -41.7493 38 -41.7839 39 -41.7179 40 -44.7362
41 -44.6715 42 -39.7182 43 -39.7189 44 -39.7642 45 -39.7151
46 -39.7031 47 -39.7893 48 -42.8868 49 -42.9053 50 -42.9089
51 -42.9609 52 -41.8123 53 -41.7397 54 -43.6398 55 -41.4274
56 -41.4656 57 -41.5583 58 -41.8392 59 -41.8676 60 -41.8171
61 -44.8551 62 -44.7513 63 -39.9296 64 -39.8379 65 -39.8277
66 -39.8289 67 -39.7056 68 -39.7831 69 -42.9191 70 -42.9263
71 -42.9978 72 -43.0109
E-fermi : -5.1603 XC(G=0): -1.0223 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0946 2.00000
2 -24.9872 2.00000
3 -24.5402 2.00000
4 -24.4310 2.00000
5 -24.2334 2.00000
6 -24.0365 2.00000
7 -23.7148 2.00000
8 -23.5031 2.00000
9 -20.5931 2.00000
10 -20.4903 2.00000
11 -20.3284 2.00000
12 -20.3158 2.00000
13 -19.5323 2.00000
14 -19.5301 2.00000
15 -17.3471 2.00000
16 -17.2090 2.00000
17 -16.8748 2.00000
18 -16.6780 2.00000
19 -16.4678 2.00000
20 -16.2518 2.00000
21 -13.7468 2.00000
22 -13.5727 2.00000
23 -13.3992 2.00000
24 -13.2051 2.00000
25 -12.8047 2.00000
26 -12.7460 2.00000
27 -12.5935 2.00000
28 -12.4913 2.00000
29 -12.2933 2.00000
30 -12.1084 2.00000
31 -11.7378 2.00000
32 -11.5963 2.00000
33 -11.4105 2.00000
34 -11.3228 2.00000
35 -11.3199 2.00000
36 -11.2729 2.00000
37 -10.5783 2.00000
38 -10.5142 2.00000
39 -10.2886 2.00000
40 -10.1609 2.00000
41 -10.0635 2.00000
42 -9.9065 2.00000
43 -9.8858 2.00000
44 -9.7662 2.00000
45 -9.6836 2.00000
46 -9.6701 2.00000
47 -9.5772 2.00000
48 -9.5289 2.00000
49 -9.4433 2.00000
50 -9.4074 2.00000
51 -9.3347 2.00000
52 -9.2460 2.00000
53 -9.1565 2.00000
54 -9.0687 2.00000
55 -9.0553 2.00000
56 -8.9010 2.00000
57 -8.8513 2.00000
58 -8.6825 2.00000
59 -8.6456 2.00000
60 -8.6147 2.00000
61 -8.4924 2.00000
62 -8.4428 2.00000
63 -8.2036 2.00000
64 -8.1611 2.00000
65 -8.1423 2.00000
66 -8.0440 2.00000
67 -7.9086 2.00000
68 -7.8969 2.00000
69 -7.8639 2.00000
70 -7.7700 2.00000
71 -7.5376 2.00000
72 -7.4759 2.00000
73 -7.4513 2.00000
74 -7.3357 2.00000
75 -7.2197 2.00000
76 -7.1307 2.00000
77 -7.0459 2.00000
78 -7.0084 2.00000
79 -6.9055 2.00000
80 -6.8334 2.00000
81 -6.8207 2.00000
82 -6.7214 2.00000
83 -6.7015 2.00000
84 -6.5306 2.00000
85 -6.1286 2.00000
86 -6.0491 2.00000
87 -5.9124 2.00000
88 -5.8595 2.00001
89 -5.3781 2.06413
90 -5.3669 2.05640
91 -5.3252 1.99202
92 -5.2916 1.88744
93 -0.8384 -0.00000
94 -0.7492 -0.00000
95 -0.3849 -0.00000
96 -0.2806 -0.00000
97 -0.1864 -0.00000
98 -0.1119 -0.00000
99 -0.0319 -0.00000
100 0.0192 -0.00000
101 0.1644 0.00000
102 0.2580 0.00000
103 0.2774 0.00000
104 0.3464 0.00000
105 0.3879 0.00000
106 0.4161 0.00000
107 0.5240 0.00000
108 0.5612 0.00000
109 0.5847 0.00000
110 0.6250 0.00000
111 0.6716 0.00000
112 0.6775 0.00000
113 0.6958 0.00000
114 0.7167 0.00000
115 0.7587 0.00000
116 0.7959 0.00000
117 0.8123 0.00000
118 0.8309 0.00000
119 0.8522 0.00000
120 0.8756 0.00000
121 0.9128 0.00000
122 0.9295 0.00000
123 0.9647 0.00000
124 1.0654 0.00000
125 1.0808 0.00000
126 1.0861 0.00000
127 1.1053 0.00000
128 1.1501 0.00000
129 1.1767 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
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.100 0.202 -0.036 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.005 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4878.60110 4473.07365 5737.95035 702.70020 -468.58837 1268.54279
Hartree 6835.41628 6606.56150 8004.67230 604.97377 -397.22794 1218.86905
E(xc) -724.05857 -724.51185 -724.27907 0.24906 -0.29738 -0.00032
Local -13703.88152-13068.84607-15711.97862 -1301.14016 844.30092 -2490.02150
n-local -65.62293 -62.31412 -64.26458 -0.35723 -0.23704 -1.69193
augment 10.89823 10.15626 10.05869 -0.34036 1.44297 -0.02138
Kinetic 2748.18916 2742.89079 2724.77033 -4.98946 20.90359 5.96517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6954829 -10.2270932 -10.3078498 1.0958197 0.2967388 1.6418806
in kB -1.3699476 -1.8206241 -1.8350004 0.1950775 0.0528254 0.2922871
external PRESSURE = -1.6751907 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.103E+03 -.310E+02 -.107E+03 -.101E+03 0.296E+02 0.103E+03 -.117E+01 0.137E+01 0.329E+01 0.133E-03 -.311E-04 0.158E-03
0.618E+02 0.183E+03 0.282E+02 -.614E+02 -.180E+03 -.279E+02 -.315E+00 -.304E+01 -.269E+00 0.194E-03 -.415E-05 0.868E-04
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.247E+02 -.166E+01 -.259E+01 -.247E+00 0.422E-04 -.135E-04 0.180E-04
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0.529E+02 -.741E+02 -.110E+03 -.499E+02 0.736E+02 0.109E+03 -.287E+01 0.344E+00 0.103E+01 -.348E-03 0.429E-04 -.938E-05
0.503E+02 -.154E+03 -.631E+02 -.482E+02 0.152E+03 0.619E+02 -.218E+01 0.165E+01 0.122E+01 -.124E-03 -.855E-04 0.136E-03
0.890E+02 0.552E+02 -.466E+00 -.912E+02 -.570E+02 -.107E+01 0.209E+01 0.177E+01 0.151E+01 0.329E-03 -.250E-05 0.216E-03
0.120E+03 0.231E+02 -.214E+02 -.121E+03 -.259E+02 0.231E+02 0.119E+00 0.288E+01 -.166E+01 0.113E-03 -.390E-04 0.475E-04
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0.463E+02 0.107E+03 0.918E+02 -.481E+02 -.108E+03 -.934E+02 0.186E+01 0.383E+00 0.166E+01 -.928E-03 0.710E-03 0.145E-03
0.648E+02 0.117E+03 -.105E+03 -.662E+02 -.118E+03 0.107E+03 0.144E+01 0.177E+00 -.196E+01 -.269E-03 0.158E-03 0.441E-03
-.787E+02 -.647E+02 0.263E+03 0.115E+03 0.619E+02 -.273E+03 -.360E+02 0.276E+01 0.104E+02 0.302E-03 -.123E-03 0.903E-04
0.855E+02 -.563E+02 -.104E+03 -.923E+02 0.534E+02 0.122E+03 0.679E+01 0.285E+01 -.177E+02 0.681E-03 -.177E-03 0.454E-03
0.700E+02 -.112E+03 0.243E+03 -.362E+02 0.103E+03 -.241E+03 -.338E+02 0.862E+01 -.174E+01 0.131E-03 -.957E-04 -.937E-04
0.239E+03 -.228E+03 -.519E+02 -.223E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.855E+01 0.254E-04 -.723E-04 0.177E-03
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-.519E+02 0.136E+03 0.726E+00 0.508E+02 -.137E+03 -.292E+00 0.113E+01 0.711E+00 -.457E+00 -.377E-03 0.560E-03 0.344E-03
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-.774E+02 0.187E+03 0.103E+03 0.634E+02 -.188E+03 -.109E+03 0.140E+02 0.133E+01 0.607E+01 0.210E-03 0.152E-03 0.230E-03
0.450E+02 0.278E+02 -.719E+02 -.466E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.293E-04 0.311E-05 0.438E-04
0.102E+02 -.738E+02 -.428E+02 -.907E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.288E-04 -.222E-04 0.408E-04
0.464E+02 -.465E+02 0.776E+02 -.526E+02 0.498E+02 -.816E+02 0.614E+01 -.337E+01 0.394E+01 0.450E-04 -.179E-04 -.457E-05
0.277E+02 0.634E+02 -.495E+02 -.284E+02 -.657E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.506E-04 0.872E-05 0.206E-04
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0.504E+02 0.584E+02 0.413E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.422E-04 -.941E-05 0.620E-05
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0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.323E-05 -.313E-05 0.481E-04
0.380E+01 0.677E+02 0.277E+02 -.547E+00 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.347E-04 -.217E-04 -.149E-04
0.652E+02 -.600E+02 0.934E+02 -.698E+02 0.640E+02 -.991E+02 0.458E+01 -.400E+01 0.567E+01 0.201E-04 -.122E-04 -.293E-04
0.114E+03 0.342E+00 -.450E+02 -.121E+03 -.222E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.464E-04 -.197E-04 0.587E-04
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0.105E+02 -.631E+02 -.277E+02 -.106E+02 0.655E+02 0.296E+02 0.563E-01 -.244E+01 -.190E+01 0.520E-04 -.110E-03 0.135E-04
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0.279E+02 0.605E+02 -.197E+01 -.299E+02 -.626E+02 0.712E+00 0.195E+01 0.205E+01 0.127E+01 0.497E-04 0.110E-03 0.243E-04
-.142E+02 0.445E+02 -.333E+02 0.167E+02 -.460E+02 0.345E+02 -.248E+01 0.145E+01 -.123E+01 -.923E-04 0.118E-03 -.637E-04
0.874E+02 -.192E+02 -.266E+02 -.941E+02 0.214E+02 0.254E+02 0.673E+01 -.225E+01 0.114E+01 0.174E-03 -.446E-04 -.799E-05
-.174E+02 -.432E+02 -.795E+02 0.208E+02 0.474E+02 0.842E+02 -.339E+01 -.421E+01 -.471E+01 -.596E-04 -.746E-04 -.151E-03
-.391E+02 -.359E+02 0.689E+02 0.446E+02 0.378E+02 -.735E+02 -.541E+01 -.194E+01 0.440E+01 -.192E-03 -.402E-04 0.768E-04
0.103E+02 -.552E+02 -.601E+02 -.961E+01 0.583E+02 0.663E+02 -.968E+00 -.314E+01 -.640E+01 -.113E-03 -.915E-04 -.118E-03
-.219E+02 -.111E+02 -.863E+02 0.213E+02 0.112E+02 0.916E+02 0.658E+00 -.634E-01 -.523E+01 -.304E-04 0.577E-05 0.258E-04
-.959E+02 0.159E+02 -.765E+01 0.101E+03 -.177E+02 0.682E+01 -.493E+01 0.186E+01 0.857E+00 -.226E-04 0.282E-05 0.587E-05
-.387E+02 -.631E+02 0.766E+02 0.417E+02 0.699E+02 -.796E+02 -.305E+01 -.681E+01 0.298E+01 -.472E-04 -.416E-04 -.191E-04
0.114E+02 -.626E+01 -.848E+02 -.114E+02 0.535E+01 0.901E+02 0.202E+00 0.103E+01 -.529E+01 -.663E-04 0.254E-04 0.897E-06
0.293E+02 0.263E+02 -.413E+00 -.322E+02 -.304E+02 -.184E+01 0.293E+01 0.404E+01 0.239E+01 -.110E-03 0.568E-04 -.701E-05
0.379E+02 -.695E+02 -.108E+02 -.402E+02 0.742E+02 0.985E+01 0.230E+01 -.468E+01 0.996E+00 -.636E-04 -.461E-04 0.907E-05
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.169E+00 -.493E+01 0.213E+01 -.245E-04 -.323E-04 0.243E-04
0.335E+01 -.364E+02 -.737E+02 -.312E+01 0.370E+02 0.790E+02 -.228E+00 -.562E+00 -.533E+01 -.244E-04 -.213E-04 0.648E-04
0.612E+02 -.166E+02 -.260E+00 -.660E+02 0.143E+02 -.846E+00 0.475E+01 0.232E+01 0.111E+01 -.461E-04 -.346E-04 0.221E-04
-.366E+02 -.895E+02 0.872E+02 0.386E+02 0.957E+02 -.922E+02 -.206E+01 -.627E+01 0.504E+01 -.435E-05 0.592E-05 -.615E-04
-.382E+02 -.906E+02 -.712E+02 0.385E+02 0.967E+02 0.769E+02 -.336E+00 -.604E+01 -.570E+01 -.149E-04 -.923E-05 0.505E-04
-.486E+02 0.154E+02 0.520E+02 0.493E+02 -.156E+02 -.550E+02 -.725E+00 0.152E+00 0.299E+01 0.676E-04 0.113E-03 -.396E-04
-.732E+02 0.260E+02 -.192E+02 0.757E+02 -.268E+02 0.210E+02 -.244E+01 0.833E+00 -.172E+01 0.728E-04 0.447E-04 0.537E-04
0.357E+02 0.467E+02 0.926E+00 -.384E+02 -.481E+02 0.648E-01 0.263E+01 0.134E+01 -.991E+00 -.218E-03 0.441E-04 0.562E-04
0.505E+01 0.295E+01 0.543E+02 -.560E+01 -.113E+01 -.569E+02 0.543E+00 -.180E+01 0.250E+01 -.143E-03 0.162E-03 -.495E-04
0.324E+02 -.704E+00 -.311E+02 -.347E+02 0.269E+01 0.314E+02 0.231E+01 -.201E+01 -.206E+00 -.982E-04 0.639E-04 0.440E-04
0.165E+02 0.592E+02 -.258E+02 -.176E+02 -.621E+02 0.262E+02 0.110E+01 0.286E+01 -.395E+00 -.698E-04 0.123E-04 0.594E-04
-.301E+02 -.577E+02 -.566E+02 0.314E+02 0.647E+02 0.583E+02 -.129E+01 -.692E+01 -.171E+01 -.697E-05 0.804E-04 0.324E-04
-.775E+02 0.581E+02 -.458E+02 0.833E+02 -.624E+02 0.473E+02 -.571E+01 0.420E+01 -.152E+01 0.339E-04 0.140E-04 0.294E-04
-.715E+02 0.122E+02 0.650E+02 0.766E+02 -.106E+02 -.697E+02 -.514E+01 -.154E+01 0.474E+01 0.414E-03 0.141E-03 -.336E-03
-.362E+02 0.838E+02 -.327E+02 0.381E+02 -.891E+02 0.370E+02 -.195E+01 0.535E+01 -.430E+01 0.157E-03 -.386E-03 0.348E-03
-----------------------------------------------------------------------------------------------
0.369E+02 -.567E+02 -.321E+02 -.171E-12 -.242E-12 -.102E-11 -.369E+02 0.567E+02 0.321E+02 -.175E-02 0.268E-02 0.364E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54766 10.52612 4.96723 -0.005932 0.003032 -0.000425
8.10705 7.92259 4.23531 -0.000860 -0.001896 0.003529
4.20098 9.10151 3.48642 0.003458 0.003869 0.000085
19.27976 12.79839 7.22206 0.085723 0.000551 -0.006368
16.43228 11.65621 7.30448 0.141181 -0.090213 0.106225
17.76013 15.53212 7.22090 0.001639 0.001149 0.000895
8.16579 9.78657 4.34045 -0.029238 -0.010605 -0.021530
5.14720 10.69581 3.75264 -0.013882 0.018488 0.000721
10.90736 10.77222 5.47895 -0.033076 -0.035028 0.002868
13.55523 9.46802 5.46520 -0.170613 -0.043056 -0.187837
11.33613 8.42395 7.35183 -0.023995 0.005039 0.038035
18.11078 11.52441 6.51666 -0.044262 -0.027049 0.184995
19.18873 14.52599 6.54825 0.048915 0.030122 0.010133
18.98396 8.45865 6.44956 -0.009185 -0.026899 0.040225
17.03701 6.43192 5.39295 0.015998 -0.005798 0.046764
16.88207 7.35007 8.31899 0.035933 0.040585 0.049822
8.54310 10.44647 2.87218 0.001865 -0.013560 -0.009141
9.36219 10.19424 5.40405 0.001349 0.035373 0.017362
5.88181 11.21477 2.33886 -0.004509 0.005821 0.003611
4.08617 11.91754 4.15782 0.002366 -0.010569 0.004608
17.99023 11.68414 4.87328 -0.035711 -0.004890 0.022134
18.67071 10.01687 6.86724 0.064595 0.052032 -0.010534
19.05728 14.30746 4.89233 0.000522 -0.001172 -0.011437
20.61608 15.35300 6.78385 0.009833 0.038951 -0.013921
11.93580 9.50503 6.10808 0.097751 0.005123 -0.104595
10.46454 9.18340 8.63187 -0.007124 0.000835 0.007040
14.12788 11.09606 5.49257 -0.254831 0.021560 0.047657
17.62272 7.41739 6.72215 0.005500 -0.000247 -0.023056
17.94384 7.72683 9.61978 -0.128155 -0.040530 -0.062779
18.08472 5.17688 4.83119 0.048102 -0.032336 0.001814
6.19954 9.95374 5.84456 0.001209 0.004066 -0.005304
6.78359 11.54274 5.32989 0.001156 -0.003575 -0.005162
7.77804 10.85030 2.41156 -0.005433 0.002136 -0.007732
7.95220 7.46241 5.22267 -0.002479 -0.003478 0.002830
9.05857 7.54177 3.83384 -0.000158 -0.001409 0.001439
7.30383 7.58088 3.56475 -0.000992 0.000304 0.000167
3.40553 9.22541 2.73574 -0.002549 0.001862 -0.003262
3.73484 8.74695 4.41928 -0.001128 0.003023 0.000932
4.87301 8.30521 3.13244 -0.000945 -0.003708 -0.000572
5.32638 11.67480 1.68997 -0.006114 0.003536 -0.000410
3.23467 11.66993 4.54841 -0.002027 -0.008439 0.004109
11.39978 11.16927 4.13229 -0.018883 -0.004032 -0.013535
10.87694 11.94665 6.39731 0.003297 0.011164 0.006297
14.30512 8.45039 6.27276 0.008355 0.070042 -0.037564
13.64413 9.10916 4.01746 -0.069266 -0.123792 0.013621
10.39577 7.44354 6.74423 -0.037542 -0.049949 0.007677
12.52499 7.74344 7.93545 0.005473 -0.010236 0.007527
9.51657 9.51419 8.46406 0.016182 -0.002551 0.010442
10.94642 9.79290 9.28975 -0.019861 -0.008800 -0.011855
14.89911 11.35877 4.88382 0.042546 0.013227 -0.193056
14.27425 11.53036 6.40304 -0.263041 0.048956 -0.164654
19.13533 12.82006 8.31547 0.050499 0.007898 0.003482
20.29703 12.42075 7.03668 0.160592 0.059226 0.026077
18.36901 12.52259 4.53409 -0.018299 0.021912 -0.010545
16.40525 11.45699 8.38447 0.179000 0.125632 0.055124
15.84522 10.86340 6.82855 0.042770 -0.044213 0.134538
15.95219 12.62554 7.09388 0.034150 -0.043150 0.074323
17.73757 16.54067 6.77960 0.003059 -0.003086 -0.000261
17.82145 15.64333 8.31494 0.003942 -0.000324 -0.001233
16.79767 15.05023 6.99300 -0.004346 -0.002155 -0.000359
19.29853 15.05522 4.32318 -0.000866 0.002793 -0.013731
20.62622 16.05271 7.45407 0.004011 0.014622 0.001422
19.32845 8.36116 4.99943 0.007560 -0.007685 -0.026347
20.15911 8.05529 7.27254 0.017735 -0.017344 0.002427
15.78471 5.79403 5.88761 -0.010993 -0.009590 -0.000848
16.79167 7.29005 4.20282 -0.006585 0.022407 -0.036464
15.76818 8.34007 8.41991 0.024203 -0.020925 0.011581
16.36659 5.96232 8.49583 -0.000621 -0.015068 -0.002936
18.13497 8.69652 9.84837 0.021189 0.083617 0.021992
18.74970 7.14490 9.82088 0.100572 -0.059744 0.029007
18.82587 5.40095 4.16935 -0.037548 -0.015669 0.029368
18.37310 4.42182 5.45204 -0.021181 0.043818 -0.045448
-----------------------------------------------------------------------------------
total drift: -0.035682 -0.020436 -0.009969
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2154785165 eV
energy without entropy= -383.2663265738 energy(sigma->0) = -383.23242787
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.673 1.501 0.013 2.187
5 0.675 1.516 0.017 2.208
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.317 1.948
9 0.678 0.961 0.266 1.905
10 0.680 0.987 0.238 1.906
11 0.680 0.984 0.236 1.900
12 0.667 0.969 0.341 1.977
13 0.672 0.961 0.319 1.952
14 0.674 0.967 0.275 1.916
15 0.679 0.981 0.236 1.897
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.979 0.005 4.218
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.974 2.196 0.006 3.176
26 0.963 2.234 0.014 3.211
27 0.971 2.231 0.015 3.217
28 0.975 2.195 0.006 3.175
29 0.961 2.244 0.014 3.219
30 0.964 2.231 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.165
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.81 3.04 91.97
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 729.049
User time (sec): 649.405
System time (sec): 79.644
Elapsed time (sec): 731.361
Maximum memory used (kb): 1307004.
Average memory used (kb): N/A
Minor page faults: 384143
Major page faults: 0
Voluntary context switches: 12521