iterations/neb0_image09_iter49_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 08:23:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.225 0.525 0.344- 31 1.10 32 1.11 8 1.84 7 1.86
2 0.279 0.394 0.296- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.148 0.454 0.246- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.654 0.643 0.470- 52 1.09 53 1.14 12 1.89 13 1.94
5 0.559 0.579 0.519- 57 0.99 56 1.08 55 1.27 12 1.99
6 0.585 0.776 0.467- 59 1.11 60 1.11 58 1.12 13 1.95
7 0.278 0.487 0.301- 17 1.66 18 1.66 1 1.86 2 1.87
8 0.179 0.534 0.263- 20 1.66 19 1.67 1 1.84 3 1.87
9 0.367 0.533 0.379- 43 1.54 42 1.61 18 1.63 25 1.70
10 0.444 0.460 0.340- 45 1.46 44 1.57 25 1.71 27 1.93
11 0.384 0.419 0.501- 47 1.53 46 1.55 25 1.74 26 1.74
12 0.610 0.580 0.435- 21 1.55 22 1.61 4 1.89 5 1.99
13 0.637 0.729 0.422- 23 1.67 24 1.71 4 1.94 6 1.95
14 0.627 0.425 0.418- 64 1.51 63 1.53 22 1.63 28 1.78
15 0.560 0.323 0.347- 66 1.50 65 1.51 30 1.73 28 1.75
16 0.556 0.368 0.545- 68 1.50 67 1.50 29 1.71 28 1.79
17 0.293 0.519 0.203- 33 0.98 7 1.66
18 0.314 0.513 0.379- 9 1.63 7 1.66
19 0.204 0.561 0.170- 40 0.98 8 1.67
20 0.144 0.594 0.291- 41 0.98 8 1.66
21 0.587 0.591 0.344- 54 1.03 12 1.55
22 0.626 0.504 0.445- 12 1.61 14 1.63
23 0.628 0.719 0.313- 61 0.98 13 1.67
24 0.682 0.782 0.432- 62 0.99 13 1.71
25 0.398 0.465 0.407- 9 1.70 10 1.71 11 1.74
26 0.356 0.456 0.591- 48 1.02 49 1.02 11 1.74
27 0.448 0.555 0.315- 50 0.90 10 1.93
28 0.580 0.373 0.435- 15 1.75 14 1.78 16 1.79
29 0.592 0.387 0.629- 69 0.99 70 1.02 16 1.71
30 0.594 0.260 0.308- 71 1.02 72 1.02 15 1.73
31 0.215 0.496 0.403- 1 1.10
32 0.235 0.575 0.368- 1 1.11
33 0.267 0.541 0.173- 17 0.98
34 0.273 0.371 0.362- 2 1.10
35 0.310 0.375 0.270- 2 1.10
36 0.252 0.377 0.251- 2 1.10
37 0.122 0.460 0.196- 3 1.10
38 0.133 0.436 0.308- 3 1.10
39 0.171 0.413 0.222- 3 1.10
40 0.185 0.583 0.126- 19 0.98
41 0.116 0.581 0.318- 20 0.98
42 0.381 0.555 0.280- 9 1.61
43 0.372 0.594 0.439- 9 1.54
44 0.483 0.446 0.407- 10 1.57
45 0.452 0.419 0.261- 10 1.46
46 0.352 0.363 0.470- 11 1.55
47 0.425 0.385 0.542- 11 1.53
48 0.325 0.475 0.580- 26 1.02
49 0.372 0.488 0.633- 26 1.02
50 0.476 0.570 0.306- 27 0.90
51 0.414 0.600 0.368-
52 0.642 0.647 0.538- 4 1.09
53 0.692 0.641 0.467- 4 1.14
54 0.597 0.624 0.296- 21 1.03
55 0.572 0.603 0.592- 5 1.27
56 0.554 0.526 0.512- 5 1.08
57 0.536 0.608 0.490- 5 0.99
58 0.583 0.827 0.438- 6 1.12
59 0.586 0.783 0.541- 6 1.11
60 0.552 0.753 0.452- 6 1.11
61 0.634 0.755 0.270- 23 0.98
62 0.680 0.811 0.486- 24 0.99
63 0.636 0.417 0.318- 14 1.53
64 0.666 0.400 0.472- 14 1.51
65 0.518 0.290 0.379- 15 1.51
66 0.551 0.366 0.267- 15 1.50
67 0.520 0.418 0.559- 16 1.50
68 0.538 0.299 0.553- 16 1.50
69 0.597 0.434 0.645- 29 0.99
70 0.620 0.359 0.645- 29 1.02
71 0.619 0.271 0.264- 30 1.02
72 0.604 0.222 0.348- 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)
0.225407390 0.524909210 0.343681430
0.278526310 0.394107750 0.296259610
0.148442530 0.453567740 0.245583790
0.653913780 0.643096700 0.469779870
0.558945600 0.579182620 0.518710400
0.584950810 0.776154730 0.467380860
0.278072830 0.487404250 0.301292650
0.179390760 0.533557380 0.263306060
0.366863570 0.532578150 0.379421290
0.444135180 0.460228100 0.339557620
0.383828680 0.418984190 0.501055060
0.610367410 0.580197220 0.435000270
0.637059440 0.729259660 0.421711660
0.626810560 0.425200010 0.417736920
0.560044440 0.323438630 0.347307710
0.556176290 0.367821940 0.544541530
0.292535230 0.518992060 0.203448150
0.313930240 0.513169730 0.378670740
0.204346690 0.560519880 0.170197240
0.144223500 0.593990690 0.291443570
0.587001880 0.590708190 0.344031500
0.626303230 0.503852430 0.444936950
0.628455350 0.718634560 0.312662600
0.681822900 0.781994810 0.432172290
0.398120850 0.464882770 0.406874370
0.356353800 0.455688290 0.590726060
0.448164330 0.554828960 0.315343900
0.579611060 0.373142030 0.434802540
0.592289320 0.386727100 0.628750260
0.594325430 0.260342710 0.307966660
0.214938710 0.496224020 0.402839300
0.234758160 0.575315600 0.367906210
0.267466460 0.541151670 0.173207790
0.273280270 0.371327390 0.362060580
0.310319950 0.375409870 0.269533640
0.251866420 0.377458740 0.251326040
0.121895630 0.459880560 0.195717230
0.132829740 0.436313710 0.307924840
0.170577330 0.413325010 0.222276590
0.185404350 0.582745950 0.126247650
0.115862920 0.580611660 0.317889580
0.380570610 0.555048110 0.280330880
0.371990470 0.594479830 0.439149960
0.482818820 0.446172820 0.407065430
0.452118160 0.419097010 0.260737230
0.351535590 0.362766100 0.470339020
0.424748400 0.385440300 0.542019740
0.325309020 0.474942400 0.580484500
0.372124950 0.488176230 0.633116250
0.475799400 0.570291460 0.305585340
0.413555290 0.599677050 0.367521300
0.642160440 0.646641860 0.538429610
0.691968040 0.641049840 0.467176010
0.597426950 0.624150040 0.296420550
0.572212670 0.603166200 0.592141950
0.553634620 0.525996250 0.511513430
0.535923070 0.607667510 0.490025310
0.583418800 0.827420870 0.437786130
0.586245940 0.783275290 0.540525320
0.552162420 0.753085510 0.451882830
0.634457750 0.754933810 0.270209040
0.680455660 0.810517660 0.486206560
0.636211060 0.417062080 0.318060310
0.665740330 0.399839060 0.471840640
0.517751250 0.290333960 0.379487590
0.551332380 0.366299440 0.267312450
0.519822910 0.418466390 0.558870040
0.537634150 0.298543110 0.553235310
0.596529090 0.434471160 0.644579000
0.619642560 0.358532240 0.644508020
0.618937520 0.271206030 0.263835640
0.603820220 0.221626800 0.348129660
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)
0.22540739 0.52490921 0.34368143
0.27852631 0.39410775 0.29625961
0.14844253 0.45356774 0.24558379
0.65391378 0.64309670 0.46977987
0.55894560 0.57918262 0.51871040
0.58495081 0.77615473 0.46738086
0.27807283 0.48740425 0.30129265
0.17939076 0.53355738 0.26330606
0.36686357 0.53257815 0.37942129
0.44413518 0.46022810 0.33955762
0.38382868 0.41898419 0.50105506
0.61036741 0.58019722 0.43500027
0.63705944 0.72925966 0.42171166
0.62681056 0.42520001 0.41773692
0.56004444 0.32343863 0.34730771
0.55617629 0.36782194 0.54454153
0.29253523 0.51899206 0.20344815
0.31393024 0.51316973 0.37867074
0.20434669 0.56051988 0.17019724
0.14422350 0.59399069 0.29144357
0.58700188 0.59070819 0.34403150
0.62630323 0.50385243 0.44493695
0.62845535 0.71863456 0.31266260
0.68182290 0.78199481 0.43217229
0.39812085 0.46488277 0.40687437
0.35635380 0.45568829 0.59072606
0.44816433 0.55482896 0.31534390
0.57961106 0.37314203 0.43480254
0.59228932 0.38672710 0.62875026
0.59432543 0.26034271 0.30796666
0.21493871 0.49622402 0.40283930
0.23475816 0.57531560 0.36790621
0.26746646 0.54115167 0.17320779
0.27328027 0.37132739 0.36206058
0.31031995 0.37540987 0.26953364
0.25186642 0.37745874 0.25132604
0.12189563 0.45988056 0.19571723
0.13282974 0.43631371 0.30792484
0.17057733 0.41332501 0.22227659
0.18540435 0.58274595 0.12624765
0.11586292 0.58061166 0.31788958
0.38057061 0.55504811 0.28033088
0.37199047 0.59447983 0.43914996
0.48281882 0.44617282 0.40706543
0.45211816 0.41909701 0.26073723
0.35153559 0.36276610 0.47033902
0.42474840 0.38544030 0.54201974
0.32530902 0.47494240 0.58048450
0.37212495 0.48817623 0.63311625
0.47579940 0.57029146 0.30558534
0.41355529 0.59967705 0.36752130
0.64216044 0.64664186 0.53842961
0.69196804 0.64104984 0.46717601
0.59742695 0.62415004 0.29642055
0.57221267 0.60316620 0.59214195
0.55363462 0.52599625 0.51151343
0.53592307 0.60766751 0.49002531
0.58341880 0.82742087 0.43778613
0.58624594 0.78327529 0.54052532
0.55216242 0.75308551 0.45188283
0.63445775 0.75493381 0.27020904
0.68045566 0.81051766 0.48620656
0.63621106 0.41706208 0.31806031
0.66574033 0.39983906 0.47184064
0.51775125 0.29033396 0.37948759
0.55133238 0.36629944 0.26731245
0.51982291 0.41846639 0.55887004
0.53763415 0.29854311 0.55323531
0.59652909 0.43447116 0.64457900
0.61964256 0.35853224 0.64450802
0.61893752 0.27120603 0.26383564
0.60382022 0.22162680 0.34812966
position of ions in cartesian coordinates (Angst):
6.76222170 10.49818420 5.15522145
8.35578930 7.88215500 4.44389415
4.45327590 9.07135480 3.68375685
19.61741340 12.86193400 7.04669805
16.76836800 11.58365240 7.78065600
17.54852430 15.52309460 7.01071290
8.34218490 9.74808500 4.51938975
5.38172280 10.67114760 3.94959090
11.00590710 10.65156300 5.69131935
13.32405540 9.20456200 5.09336430
11.51486040 8.37968380 7.51582590
18.31102230 11.60394440 6.52500405
19.11178320 14.58519320 6.32567490
18.80431680 8.50400020 6.26605380
16.80133320 6.46877260 5.20961565
16.68528870 7.35643880 8.16812295
8.77605690 10.37984120 3.05172225
9.41790720 10.26339460 5.68006110
6.13040070 11.21039760 2.55295860
4.32670500 11.87981380 4.37165355
17.61005640 11.81416380 5.16047250
18.78909690 10.07704860 6.67405425
18.85366050 14.37269120 4.68993900
20.45468700 15.63989620 6.48258435
11.94362550 9.29765540 6.10311555
10.69061400 9.11376580 8.86089090
13.44492990 11.09657920 4.73015850
17.38833180 7.46284060 6.52203810
17.76867960 7.73454200 9.43125390
17.82976290 5.20685420 4.61949990
6.44816130 9.92448040 6.04258950
7.04274480 11.50631200 5.51859315
8.02399380 10.82303340 2.59811685
8.19840810 7.42654780 5.43090870
9.30959850 7.50819740 4.04300460
7.55599260 7.54917480 3.76989060
3.65686890 9.19761120 2.93575845
3.98489220 8.72627420 4.61887260
5.11731990 8.26650020 3.33414885
5.56213050 11.65491900 1.89371475
3.47588760 11.61223320 4.76834370
11.41711830 11.10096220 4.20496320
11.15971410 11.88959660 6.58724940
14.48456460 8.92345640 6.10598145
13.56354480 8.38194020 3.91105845
10.54606770 7.25532200 7.05508530
12.74245200 7.70880600 8.13029610
9.75927060 9.49884800 8.70726750
11.16374850 9.76352460 9.49674375
14.27398200 11.40582920 4.58378010
12.40665870 11.99354100 5.51281950
19.26481320 12.93283720 8.07644415
20.75904120 12.82099680 7.00764015
17.92280850 12.48300080 4.44630825
17.16638010 12.06332400 8.88212925
16.60903860 10.51992500 7.67270145
16.07769210 12.15335020 7.35037965
17.50256400 16.54841740 6.56679195
17.58737820 15.66550580 8.10787980
16.56487260 15.06171020 6.77824245
19.03373250 15.09867620 4.05313560
20.41366980 16.21035320 7.29309840
19.08633180 8.34124160 4.77090465
19.97220990 7.99678120 7.07760960
15.53253750 5.80667920 5.69231385
16.53997140 7.32598880 4.00968675
15.59468730 8.36932780 8.38305060
16.12902450 5.97086220 8.29852965
17.89587270 8.68942320 9.66868500
18.58927680 7.17064480 9.66762030
18.56812560 5.42412060 3.95753460
18.11460660 4.43253600 5.22194490
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 2390
Maximum index for augmentation-charges 1419 (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) : 0.1442490E+04 (-0.4415375E+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 = 15222.52772691
-Hartree energ DENC = -20752.07966587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28370623
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00542198
eigenvalues EBANDS = -1097.08670847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1442.48958900 eV
energy without entropy = 1442.49501098 energy(sigma->0) = 1442.49139632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1213115E+04 (-0.1138846E+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 = 15222.52772691
-Hartree energ DENC = -20752.07966587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28370623
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05247847
eigenvalues EBANDS = -2310.25957189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.37462603 eV
energy without entropy = 229.32214756 energy(sigma->0) = 229.35713321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5866562E+03 (-0.5827060E+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 = 15222.52772691
-Hartree energ DENC = -20752.07966587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28370623
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2896.87491968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.28160442 eV
energy without entropy = -357.29320023 energy(sigma->0) = -357.28546969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6872180E+02 (-0.6838990E+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 = 15222.52772691
-Hartree energ DENC = -20752.07966587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28370623
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2965.59671676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.00340150 eV
energy without entropy = -426.01499731 energy(sigma->0) = -426.00726677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1596272E+01 (-0.1592864E+01)
number of electron 183.9999960 magnetization
augmentation part 8.2824864 magnetization
Broyden mixing:
rms(total) = 0.42644E+01 rms(broyden)= 0.42619E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -20752.07966587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28370623
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2967.19298829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.59967303 eV
energy without entropy = -427.61126884 energy(sigma->0) = -427.60353830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4575414E+02 (-0.1513400E+02)
number of electron 183.9999967 magnetization
augmentation part 6.3207410 magnetization
Broyden mixing:
rms(total) = 0.20975E+01 rms(broyden)= 0.20966E+01
rms(prec ) = 0.21343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
1.1151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21179.76804674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.37099419
PAW double counting = 10063.81347942 -9918.24778413
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2513.79520043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.84552938 eV
energy without entropy = -381.85712519 energy(sigma->0) = -381.84939465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3238482E+01 (-0.1217903E+01)
number of electron 183.9999968 magnetization
augmentation part 6.0722162 magnetization
Broyden mixing:
rms(total) = 0.10446E+01 rms(broyden)= 0.10444E+01
rms(prec ) = 0.10699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
1.2693 1.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21308.10669550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.67978131
PAW double counting = 14731.83999858 -14586.87120014
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2388.92996017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.60704761 eV
energy without entropy = -378.61864342 energy(sigma->0) = -378.61091288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1468940E+01 (-0.1834136E+00)
number of electron 183.9999967 magnetization
augmentation part 6.1344966 magnetization
Broyden mixing:
rms(total) = 0.42336E+00 rms(broyden)= 0.42333E+00
rms(prec ) = 0.44174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
2.2917 1.0767 1.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21386.11134600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.82004386
PAW double counting = 17037.61442357 -16892.89079148
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2313.35146569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.13810743 eV
energy without entropy = -377.14970324 energy(sigma->0) = -377.14197270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5531093E+00 (-0.5677833E-01)
number of electron 183.9999968 magnetization
augmentation part 6.1143187 magnetization
Broyden mixing:
rms(total) = 0.90476E-01 rms(broyden)= 0.90418E-01
rms(prec ) = 0.11079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
2.2775 1.0412 1.0412 1.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21470.30063584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.89086185
PAW double counting = 18683.26693979 -18538.80531735
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2232.41787489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.58499812 eV
energy without entropy = -376.59659393 energy(sigma->0) = -376.58886339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5794220E-01 (-0.8966706E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1057951 magnetization
Broyden mixing:
rms(total) = 0.61800E-01 rms(broyden)= 0.61780E-01
rms(prec ) = 0.78950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
2.1814 1.7576 1.0898 1.0898 0.8552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21493.38761094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41276389
PAW double counting = 18705.31431855 -18560.80470239
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2209.84285336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.52705593 eV
energy without entropy = -376.53865174 energy(sigma->0) = -376.53092120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3142733E-01 (-0.2054437E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1030239 magnetization
Broyden mixing:
rms(total) = 0.36139E-01 rms(broyden)= 0.36133E-01
rms(prec ) = 0.52504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4839
2.3707 2.3707 0.9728 0.9728 1.1082 1.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21512.76916308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.74495925
PAW double counting = 18702.38795412 -18557.81667801
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2190.82372918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.49562859 eV
energy without entropy = -376.50722440 energy(sigma->0) = -376.49949386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1855772E-01 (-0.1510174E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1017088 magnetization
Broyden mixing:
rms(total) = 0.18547E-01 rms(broyden)= 0.18542E-01
rms(prec ) = 0.31980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
3.0232 2.4794 1.1260 1.1260 1.0070 0.9942 0.9942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21535.38118189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.10530689
PAW double counting = 18686.22342179 -18541.60328816
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2168.60235781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.47707087 eV
energy without entropy = -376.48866668 energy(sigma->0) = -376.48093614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1684334E-03 (-0.1236842E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1003927 magnetization
Broyden mixing:
rms(total) = 0.13905E-01 rms(broyden)= 0.13901E-01
rms(prec ) = 0.21937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5995
3.3928 2.5121 1.5461 1.1815 1.0472 1.0472 1.0346 1.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21553.20589321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.33678604
PAW double counting = 18667.43118975 -18522.78386459
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2151.03614874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.47690244 eV
energy without entropy = -376.48849825 energy(sigma->0) = -376.48076771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1597319E-01 (-0.9073592E-03)
number of electron 183.9999968 magnetization
augmentation part 6.0981007 magnetization
Broyden mixing:
rms(total) = 0.82655E-02 rms(broyden)= 0.82586E-02
rms(prec ) = 0.12345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
4.5016 2.5109 2.2255 1.0382 1.0382 1.1961 0.9312 1.0533 1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21568.27494981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44703277
PAW double counting = 18645.35719988 -18500.70347171
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2136.09971507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.49287563 eV
energy without entropy = -376.50447144 energy(sigma->0) = -376.49674090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8248746E-02 (-0.3704892E-03)
number of electron 183.9999968 magnetization
augmentation part 6.0987104 magnetization
Broyden mixing:
rms(total) = 0.71388E-02 rms(broyden)= 0.71348E-02
rms(prec ) = 0.89908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6934
4.9220 2.5372 2.3842 1.0940 1.0940 1.1005 1.1005 1.0571 0.8558 0.7891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21576.00983841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49303887
PAW double counting = 18638.03767463 -18493.37814118
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.42488659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.50112437 eV
energy without entropy = -376.51272018 energy(sigma->0) = -376.50498964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6848729E-02 (-0.7558545E-04)
number of electron 183.9999968 magnetization
augmentation part 6.0989670 magnetization
Broyden mixing:
rms(total) = 0.51144E-02 rms(broyden)= 0.51130E-02
rms(prec ) = 0.65248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7815
5.7965 2.6900 2.4391 1.2483 0.8943 1.1188 1.1188 1.0144 1.0144 1.1311
1.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21578.42945233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50092272
PAW double counting = 18643.28991630 -18498.63051947
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2126.01986863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.50797310 eV
energy without entropy = -376.51956891 energy(sigma->0) = -376.51183837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7876734E-02 (-0.3620588E-04)
number of electron 183.9999968 magnetization
augmentation part 6.0987120 magnetization
Broyden mixing:
rms(total) = 0.28880E-02 rms(broyden)= 0.28874E-02
rms(prec ) = 0.39713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7780
6.1915 2.8474 2.3705 1.1612 1.1612 1.4194 1.2252 1.2252 0.9610 0.9610
0.9059 0.9059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21580.54701218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50072873
PAW double counting = 18652.32143876 -18507.66075446
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.91127900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51584983 eV
energy without entropy = -376.52744564 energy(sigma->0) = -376.51971510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6013958E-02 (-0.2852907E-04)
number of electron 183.9999968 magnetization
augmentation part 6.0986143 magnetization
Broyden mixing:
rms(total) = 0.19081E-02 rms(broyden)= 0.19079E-02
rms(prec ) = 0.26903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9018
6.9532 3.4495 2.3324 2.3324 1.0856 1.0856 1.2273 1.2273 0.8842 1.0664
1.0664 1.0062 1.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21581.41122493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49345484
PAW double counting = 18656.58516975 -18511.92391980
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.04637196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.52186379 eV
energy without entropy = -376.53345960 energy(sigma->0) = -376.52572906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6079461E-02 (-0.4616365E-04)
number of electron 183.9999968 magnetization
augmentation part 6.0984143 magnetization
Broyden mixing:
rms(total) = 0.13245E-02 rms(broyden)= 0.13241E-02
rms(prec ) = 0.16281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8812
7.2813 3.6928 2.4139 2.4139 1.1539 1.1539 1.1850 1.1850 1.0392 0.9053
1.0125 1.0125 0.9437 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21582.25149138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48611893
PAW double counting = 18660.91762840 -18516.25688808
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.20433943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.52794325 eV
energy without entropy = -376.53953906 energy(sigma->0) = -376.53180852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1088116E-02 (-0.3332698E-05)
number of electron 183.9999968 magnetization
augmentation part 6.0983978 magnetization
Broyden mixing:
rms(total) = 0.10915E-02 rms(broyden)= 0.10913E-02
rms(prec ) = 0.13235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8998
7.5179 4.0537 2.4987 2.4987 1.4315 1.4315 1.0129 1.0129 1.1028 1.1028
0.9888 0.9888 1.0624 0.8966 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21582.37612992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48312110
PAW double counting = 18659.35342178 -18514.69225011
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.07822252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.52903137 eV
energy without entropy = -376.54062718 energy(sigma->0) = -376.53289664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1200441E-02 (-0.5511430E-05)
number of electron 183.9999968 magnetization
augmentation part 6.0985702 magnetization
Broyden mixing:
rms(total) = 0.60867E-03 rms(broyden)= 0.60840E-03
rms(prec ) = 0.77681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
7.9799 4.6354 2.5372 2.5372 1.7318 1.0691 1.0691 1.3032 1.3032 1.0826
1.0826 0.8865 0.9728 0.9728 0.9430 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21582.42478140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47946507
PAW double counting = 18657.58235967 -18512.92068229
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.02762117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.53023181 eV
energy without entropy = -376.54182762 energy(sigma->0) = -376.53409708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6494611E-03 (-0.2296912E-05)
number of electron 183.9999968 magnetization
augmentation part 6.0985076 magnetization
Broyden mixing:
rms(total) = 0.44350E-03 rms(broyden)= 0.44336E-03
rms(prec ) = 0.54203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9634
8.2752 4.9351 2.6589 2.6589 2.0296 1.2230 1.2230 1.0562 1.0562 1.2884
1.1138 1.1138 0.9822 0.9822 0.8917 0.9451 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21582.51550609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47977371
PAW double counting = 18656.87902372 -18512.21776161
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.93743932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.53088127 eV
energy without entropy = -376.54247708 energy(sigma->0) = -376.53474654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2871164E-03 (-0.9990101E-06)
number of electron 183.9999968 magnetization
augmentation part 6.0984592 magnetization
Broyden mixing:
rms(total) = 0.35124E-03 rms(broyden)= 0.35114E-03
rms(prec ) = 0.41229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9650
8.2899 5.3242 2.6191 2.6191 1.9750 1.9750 1.1056 1.1056 1.1392 1.1392
1.1972 1.1972 0.9586 0.9586 0.9595 0.9595 0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21582.56181495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47995543
PAW double counting = 18656.79513021 -18512.13399655
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.89147084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.53116839 eV
energy without entropy = -376.54276420 energy(sigma->0) = -376.53503366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1495014E-03 (-0.5241513E-06)
number of electron 183.9999968 magnetization
augmentation part 6.0984398 magnetization
Broyden mixing:
rms(total) = 0.18466E-03 rms(broyden)= 0.18460E-03
rms(prec ) = 0.23332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9853
8.5164 5.5051 3.1772 2.5143 2.1078 1.8856 1.1930 1.1930 1.1310 1.1310
1.3222 1.1045 1.1045 1.1304 0.9639 0.9639 0.9203 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21582.58142447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48024986
PAW double counting = 18657.54236338 -18512.88135271
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.87218226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.53131789 eV
energy without entropy = -376.54291370 energy(sigma->0) = -376.53518316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9514073E-04 (-0.4298558E-06)
number of electron 183.9999968 magnetization
augmentation part 6.0984402 magnetization
Broyden mixing:
rms(total) = 0.12968E-03 rms(broyden)= 0.12960E-03
rms(prec ) = 0.15726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0112
8.6021 5.9750 3.5154 2.4089 2.4089 1.8625 1.8625 1.1426 1.1426 1.1189
1.1189 0.9724 0.9724 1.1079 1.1079 1.1251 0.9742 0.9742 0.9581 0.8738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21582.59508491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48027375
PAW double counting = 18657.25041640 -18512.58934908
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.85869751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.53141303 eV
energy without entropy = -376.54300884 energy(sigma->0) = -376.53527830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3658262E-04 (-0.1863737E-06)
number of electron 183.9999968 magnetization
augmentation part 6.0984419 magnetization
Broyden mixing:
rms(total) = 0.10702E-03 rms(broyden)= 0.10698E-03
rms(prec ) = 0.12417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9967
8.6633 6.1847 3.8141 2.4727 2.4727 1.5921 1.2566 1.2566 1.3850 1.3850
1.1010 1.1010 1.1921 1.1921 0.9776 0.9776 1.0949 1.0949 0.8977 0.9094
0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21582.59624728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48012973
PAW double counting = 18657.06357022 -18512.40247215
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.85745845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.53144961 eV
energy without entropy = -376.54304542 energy(sigma->0) = -376.53531488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2153128E-04 (-0.9836580E-07)
number of electron 183.9999968 magnetization
augmentation part 6.0984430 magnetization
Broyden mixing:
rms(total) = 0.73789E-04 rms(broyden)= 0.73774E-04
rms(prec ) = 0.85250E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0406
8.6299 6.5298 3.8873 2.5418 2.5418 2.0159 2.0159 1.9769 1.1461 1.1461
1.1310 1.1310 1.1420 1.1420 0.9815 0.9815 1.1670 1.0995 0.9217 0.9217
0.9528 0.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21582.60384215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48017378
PAW double counting = 18657.22279768 -18512.56170123
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.84992754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.53147114 eV
energy without entropy = -376.54306695 energy(sigma->0) = -376.53533641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1721036E-04 (-0.9410796E-07)
number of electron 183.9999968 magnetization
augmentation part 6.0984256 magnetization
Broyden mixing:
rms(total) = 0.11416E-03 rms(broyden)= 0.11413E-03
rms(prec ) = 0.11993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0239
8.7369 6.7503 4.2589 2.7059 2.7059 2.0727 1.3158 1.3158 1.4393 1.4393
1.4757 1.1208 1.1208 1.1406 1.1406 1.1521 0.9803 0.9803 0.9698 0.9698
0.8882 0.9345 0.9345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21582.60970809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48026540
PAW double counting = 18657.28030323 -18512.61922775
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.84414946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.53148835 eV
energy without entropy = -376.54308416 energy(sigma->0) = -376.53535362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5205638E-05 (-0.3583406E-07)
number of electron 183.9999968 magnetization
augmentation part 6.0984256 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.52772691
-Hartree energ DENC = -21582.60740918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48007943
PAW double counting = 18657.15800354 -18512.49687529
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.84632037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.53149356 eV
energy without entropy = -376.54308937 energy(sigma->0) = -376.53535883
--------------------------------------------------------------------------------------------------------
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 -57.4939 2 -57.4865 3 -57.9615 4 -57.9421 5 -57.2593
6 -58.0030 7 -93.0371 8 -93.4301 9 -93.1835 10 -93.2213
11 -93.0371 12 -93.0812 13 -93.8205 14 -93.2457 15 -92.8161
16 -92.8870 17 -79.3622 18 -79.6278 19 -80.4334 20 -80.2348
21 -80.0432 22 -79.9828 23 -80.4736 24 -80.1108 25 -72.3039
26 -72.5012 27 -71.5452 28 -71.9905 29 -72.4313 30 -72.2513
31 -41.7034 32 -41.5525 33 -43.3757 34 -41.2700 35 -41.2506
36 -41.3691 37 -41.7713 38 -41.8123 39 -41.7483 40 -44.6710
41 -44.6026 42 -38.9202 43 -40.5131 44 -39.1799 45 -40.6569
46 -39.3518 47 -39.6918 48 -43.0630 49 -43.0323 50 -43.9833
51 -41.5374 52 -42.0234 53 -41.5867 54 -43.6566 55 -40.2849
56 -41.2479 57 -41.9372 58 -41.5420 59 -41.5938 60 -41.4979
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66 -39.7394 67 -39.6440 68 -39.8965 69 -43.3888 70 -43.0647
71 -42.9810 72 -42.9370
E-fermi : -3.8448 XC(G=0): -1.0292 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.8980 2.00000
3 -24.6501 2.00000
4 -24.4293 2.00000
5 -24.1957 2.00000
6 -24.0449 2.00000
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19 -16.3258 2.00000
20 -15.9803 2.00000
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24 -13.2856 2.00000
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92 -4.0132 2.00000
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98 -0.2099 -0.00000
99 -0.1475 -0.00000
100 -0.0583 -0.00000
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107 0.3845 -0.00000
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109 0.4604 -0.00000
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111 0.5366 -0.00000
112 0.5985 -0.00000
113 0.6548 -0.00000
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115 0.7271 -0.00000
116 0.7486 -0.00000
117 0.7627 -0.00000
118 0.7888 -0.00000
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120 0.8383 -0.00000
121 0.8564 -0.00000
122 0.8866 -0.00000
123 0.9256 -0.00000
124 0.9579 -0.00000
125 1.0094 -0.00000
126 1.0134 -0.00000
127 1.0428 -0.00000
128 1.0838 -0.00000
129 1.1042 -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
10.176 13.531 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.531 17.991 0.001 0.004 -0.001 -0.004 -0.013 0.003
0.001 0.001 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.431 -0.001
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.001 8.422
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-0.010 -0.013 -0.003 8.431 -0.001 0.005 -18.631 0.003
0.002 0.003 0.005 -0.001 8.422 -0.010 0.003 -18.613
total augmentation occupancy for first ion, spin component: 1
7.399 -3.157 0.076 0.178 -0.008 0.011 0.028 -0.001
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0.076 -0.058 1.591 -0.005 -0.010 0.138 -0.003 0.005
0.178 -0.144 -0.005 1.598 0.014 -0.003 0.134 -0.000
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0.028 -0.016 -0.003 0.134 -0.001 -0.001 0.011 -0.000
-0.001 0.001 0.005 -0.000 0.127 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 4480.03586 4693.12667 6049.35284 529.72652 -563.49367 1130.45685
Hartree 6458.81206 6826.64551 8297.14954 506.34844 -475.39185 1088.30012
E(xc) -721.26262 -722.11052 -722.04368 0.21183 -0.41911 -0.32155
Local -12916.30441-13510.16152-16322.02672 -1038.20787 1013.24619 -2220.19840
n-local -66.24469 -59.56999 -59.32047 -3.70743 2.91198 0.35019
augment 10.86990 10.58040 9.39989 0.07699 1.43927 -0.15281
Kinetic 2736.26539 2730.72934 2717.35761 5.78052 17.21152 6.64606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0657621 -17.9973658 -17.3682522 0.2290032 -4.4956691 5.0804527
in kB -0.9018055 -3.2038857 -3.0918911 0.0407671 -0.8003177 0.9044207
external PRESSURE = -2.3991941 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.76222 10.49818 5.15522 -0.182036 0.053998 0.063824
8.35579 7.88216 4.44389 -0.012358 0.134880 0.006952
4.45328 9.07135 3.68376 -0.079987 -0.020449 -0.051468
19.61741 12.86193 7.04670 -0.116987 1.122794 -0.759722
16.76837 11.58365 7.78066 6.113888 -0.036406 2.984712
17.54852 15.52309 7.01071 0.307033 -0.071604 -0.036566
8.34218 9.74808 4.51939 0.437934 0.173200 0.254097
5.38172 10.67115 3.94959 -0.006220 -0.072089 0.023263
11.00591 10.65156 5.69132 -0.733322 1.298090 -2.676416
13.32406 9.20456 5.09336 2.440305 3.982514 1.836903
11.51486 8.37968 7.51583 -0.339137 -1.822258 0.504349
18.31102 11.60394 6.52500 -0.177935 0.256042 4.096567
19.11178 14.58519 6.32567 0.269403 0.795022 0.364485
18.80432 8.50400 6.26605 0.392459 -1.320066 -0.462139
16.80133 6.46877 5.20962 -0.260654 -0.082876 -0.241630
16.68529 7.35644 8.16812 -0.370928 0.065572 -0.735952
8.77606 10.37984 3.05172 -0.270004 -0.030991 0.020712
9.41791 10.26339 5.68006 -0.279359 -0.222877 0.366516
6.13040 11.21040 2.55296 -0.251344 0.169988 -0.308101
4.32671 11.87981 4.37165 -0.554500 0.042327 0.144569
17.61006 11.81416 5.16047 -0.722962 2.092833 -5.305690
18.78910 10.07705 6.67405 0.609272 -1.097788 0.009382
18.85366 14.37269 4.68994 0.294279 0.141658 -0.536948
20.45469 15.63990 6.48258 -0.858048 -0.046953 0.654498
11.94363 9.29766 6.10312 -0.499234 -0.668887 0.540733
10.69061 9.11377 8.86089 0.112005 0.616574 -0.234889
13.44493 11.09658 4.73016 -9.165809 -3.586406 2.314549
17.38833 7.46284 6.52204 0.315261 0.733907 0.845222
17.76868 7.73454 9.43125 0.409574 -1.280124 -0.001638
17.82976 5.20685 4.61950 -0.028350 -0.114332 0.214999
6.44816 9.92448 6.04259 -0.081091 -0.006346 -0.008734
7.04274 11.50631 5.51859 -0.044237 -0.116163 -0.085515
8.02399 10.82303 2.59812 0.125420 -0.042367 0.029809
8.19841 7.42655 5.43091 -0.016465 -0.016381 0.030843
9.30960 7.50820 4.04300 -0.003592 0.033464 -0.006297
7.55599 7.54917 3.76989 -0.058868 -0.140862 -0.066194
3.65687 9.19761 2.93576 -0.039427 -0.038031 -0.035827
3.98489 8.72627 4.61887 -0.006139 -0.003260 0.009883
5.11732 8.26650 3.33415 0.010245 0.026584 -0.004898
5.56213 11.65492 1.89371 0.209670 -0.140071 0.202478
3.47589 11.61223 4.76834 0.277605 0.126078 -0.137813
11.41712 11.10096 4.20496 -1.216148 -0.559822 1.439451
11.15971 11.88960 6.58725 0.088196 -0.304109 0.043426
14.48456 8.92346 6.10598 -0.595797 -0.270174 -0.827822
13.56354 8.38194 3.91106 -0.484100 -0.318956 -0.537114
10.54607 7.25532 7.05509 0.490576 0.657291 0.273100
12.74245 7.70881 8.13030 -0.319379 0.409085 -0.391294
9.75927 9.49885 8.70727 -0.159059 -0.161675 -0.128085
11.16375 9.76352 9.49674 0.198517 -0.248665 -0.168575
14.27398 11.40583 4.58378 7.523795 3.375550 -0.721990
12.40666 11.99354 5.51282 3.463814 -2.308234 -1.747442
19.26481 12.93284 8.07644 0.436713 0.139190 0.714054
20.75904 12.82100 7.00764 -1.400409 -0.337184 -0.111904
17.92281 12.48300 4.44631 -0.547274 -1.292810 1.624652
17.16638 12.06332 8.88213 -1.439171 -1.742921 -2.717795
16.60904 10.51992 7.67270 -0.647012 -0.401790 0.847474
16.07769 12.15335 7.35038 -3.416003 2.446071 -1.470620
17.50256 16.54842 6.56679 0.228549 -0.465585 0.084273
17.58738 15.66551 8.10788 0.026048 -0.084850 -0.136334
16.56487 15.06171 6.77824 0.449966 -0.125771 0.023436
19.03373 15.09868 4.05314 -0.095937 -0.366853 0.540813
20.41367 16.21035 7.29310 0.066855 -0.498014 -0.805164
19.08633 8.34124 4.77090 -0.061339 0.132540 0.492149
19.97221 7.99678 7.07761 -0.248332 -0.066477 -0.210586
15.53254 5.80668 5.69231 0.273727 0.167783 -0.021683
16.53997 7.32599 4.00969 0.020840 -0.054732 0.098727
15.59469 8.36933 8.38305 0.118006 -0.158142 -0.184837
16.12902 5.97086 8.29853 0.139952 0.090314 0.039379
17.89587 8.68942 9.66869 0.172689 1.087955 0.389847
18.58928 7.17064 9.66762 -0.216726 0.189938 -0.108136
18.56813 5.42412 3.95753 0.063661 0.063214 -0.067506
18.11461 4.43254 5.22194 -0.080582 0.119894 -0.076804
-----------------------------------------------------------------------------------
total drift: -0.008727 0.030751 -0.004605
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -376.5314935584 eV
energy without entropy= -376.5430893691 energy(sigma->0) = -376.53535883
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.506 0.013 2.192
2 0.672 1.507 0.017 2.196
3 0.672 1.506 0.017 2.195
4 0.668 1.455 0.013 2.135
5 0.672 1.481 0.018 2.170
6 0.668 1.468 0.016 2.152
7 0.671 0.964 0.331 1.966
8 0.675 0.972 0.326 1.973
9 0.673 0.965 0.294 1.932
10 0.680 0.923 0.199 1.801
11 0.673 0.955 0.228 1.856
12 0.675 1.005 0.396 2.076
13 0.668 0.902 0.280 1.850
14 0.668 0.944 0.270 1.881
15 0.677 0.972 0.235 1.884
16 0.679 0.972 0.230 1.881
17 1.245 2.944 0.010 4.199
18 1.240 2.968 0.006 4.214
19 1.242 2.949 0.010 4.201
20 1.246 2.943 0.010 4.199
21 1.243 2.977 0.010 4.229
22 1.237 3.002 0.005 4.243
23 1.239 2.949 0.009 4.198
24 1.249 2.908 0.010 4.166
25 0.973 2.233 0.007 3.213
26 0.971 2.210 0.014 3.196
27 0.992 2.097 0.013 3.103
28 0.974 2.169 0.006 3.148
29 0.963 2.254 0.014 3.231
30 0.964 2.230 0.014 3.208
31 0.159 0.002 0.000 0.162
32 0.157 0.002 0.000 0.160
33 0.147 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.152 0.006 0.000 0.158
41 0.153 0.006 0.000 0.159
42 0.138 0.001 0.000 0.138
43 0.146 0.001 0.000 0.146
44 0.144 0.001 0.000 0.145
45 0.152 0.001 0.000 0.153
46 0.146 0.001 0.000 0.146
47 0.147 0.001 0.000 0.147
48 0.161 0.004 0.000 0.165
49 0.159 0.004 0.000 0.163
50 0.201 0.007 0.000 0.209
51 0.097 0.001 0.000 0.098
52 0.162 0.002 0.000 0.165
53 0.149 0.002 0.000 0.151
54 0.134 0.004 0.000 0.139
55 0.136 0.001 0.000 0.137
56 0.164 0.002 0.000 0.167
57 0.187 0.003 0.000 0.191
58 0.158 0.002 0.000 0.160
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.161
61 0.150 0.005 0.000 0.155
62 0.149 0.005 0.000 0.155
63 0.148 0.001 0.000 0.149
64 0.151 0.001 0.000 0.151
65 0.149 0.001 0.000 0.150
66 0.151 0.001 0.000 0.151
67 0.150 0.001 0.000 0.151
68 0.151 0.001 0.000 0.151
69 0.167 0.004 0.000 0.172
70 0.159 0.004 0.000 0.163
71 0.162 0.004 0.000 0.166
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.03 55.43 3.03 91.49
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 681.920
User time (sec): 602.759
System time (sec): 79.162
Elapsed time (sec): 683.913
Maximum memory used (kb): 1290072.
Average memory used (kb): N/A
Minor page faults: 360693
Major page faults: 0
Voluntary context switches: 12308