iterations/neb0_image09_iter65_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 11:37:04
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 0.226 0.524 0.348- 31 1.10 32 1.10 8 1.82 7 1.84
2 0.281 0.394 0.302- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.151 0.453 0.250- 37 1.10 39 1.10 38 1.10 8 1.86
4 0.666 0.652 0.465- 53 1.10 52 1.10 13 1.96 12 2.02
5 0.585 0.576 0.560- 57 1.11 55 1.12 56 1.18 12 1.99
6 0.586 0.773 0.462- 59 1.10 60 1.10 58 1.10 13 1.94
7 0.278 0.487 0.307- 17 1.66 18 1.69 1 1.84 2 1.86
8 0.181 0.534 0.268- 20 1.66 19 1.68 1 1.82 3 1.86
9 0.363 0.532 0.383- 43 1.42 18 1.65 25 1.77
10 0.438 0.464 0.316- 44 1.52 27 1.81 25 1.89
11 0.383 0.411 0.504- 46 1.43 47 1.47 26 1.73 25 1.83
12 0.619 0.580 0.447- 22 1.71 21 1.73 5 1.99 4 2.02
13 0.640 0.735 0.415- 24 1.66 23 1.66 6 1.94 4 1.96
14 0.628 0.422 0.413- 64 1.46 63 1.49 22 1.63 28 1.78
15 0.557 0.326 0.344- 66 1.49 65 1.50 30 1.74 28 1.79
16 0.555 0.368 0.540- 67 1.50 68 1.51 29 1.73 28 1.77
17 0.294 0.515 0.209- 33 0.98 7 1.66
18 0.309 0.517 0.391- 9 1.65 7 1.69
19 0.207 0.561 0.176- 40 0.97 8 1.68
20 0.146 0.594 0.297- 41 0.97 8 1.66
21 0.579 0.598 0.367- 54 1.01 12 1.73
22 0.639 0.500 0.438- 14 1.63 12 1.71
23 0.630 0.721 0.308- 61 0.97 13 1.66
24 0.677 0.796 0.422- 62 0.96 13 1.66
25 0.390 0.454 0.397- 9 1.77 11 1.83 10 1.89
26 0.359 0.457 0.590- 48 1.00 49 1.01 11 1.73
27 0.422 0.537 0.254- 50 1.12 10 1.81
28 0.578 0.378 0.432- 16 1.77 14 1.78 15 1.79
29 0.592 0.385 0.625- 69 1.01 70 1.01 16 1.73
30 0.591 0.262 0.303- 72 1.02 71 1.02 15 1.74
31 0.217 0.496 0.408- 1 1.10
32 0.238 0.574 0.371- 1 1.10
33 0.271 0.541 0.177- 17 0.98
34 0.276 0.370 0.368- 2 1.10
35 0.313 0.375 0.275- 2 1.10
36 0.255 0.376 0.256- 2 1.10
37 0.125 0.459 0.200- 3 1.10
38 0.136 0.436 0.313- 3 1.10
39 0.174 0.413 0.227- 3 1.10
40 0.188 0.583 0.131- 19 0.97
41 0.118 0.579 0.325- 20 0.97
42 0.369 0.557 0.273-
43 0.376 0.585 0.440- 9 1.42
44 0.480 0.471 0.373- 10 1.52
45 0.439 0.390 0.256-
46 0.353 0.357 0.488- 11 1.43
47 0.426 0.388 0.542- 11 1.47
48 0.328 0.473 0.587- 26 1.00
49 0.376 0.485 0.635- 26 1.01
50 0.437 0.579 0.293- 27 1.12
51 0.356 0.616 0.265-
52 0.661 0.657 0.538- 4 1.10
53 0.702 0.660 0.472- 4 1.10
54 0.588 0.621 0.310- 21 1.01
55 0.598 0.619 0.601- 5 1.12
56 0.589 0.532 0.612- 5 1.18
57 0.550 0.573 0.533- 5 1.11
58 0.583 0.823 0.432- 6 1.10
59 0.584 0.782 0.534- 6 1.10
60 0.553 0.750 0.445- 6 1.10
61 0.631 0.756 0.263- 23 0.97
62 0.680 0.818 0.479- 24 0.96
63 0.633 0.415 0.314- 14 1.49
64 0.664 0.392 0.464- 14 1.46
65 0.516 0.292 0.375- 15 1.50
66 0.548 0.367 0.264- 15 1.49
67 0.519 0.418 0.562- 16 1.50
68 0.536 0.299 0.548- 16 1.51
69 0.594 0.433 0.643- 29 1.01
70 0.620 0.359 0.641- 29 1.01
71 0.615 0.272 0.258- 30 1.02
72 0.600 0.221 0.341- 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)
0.226143200 0.524343370 0.348061590
0.281452750 0.393590130 0.301974920
0.151283260 0.452896070 0.249926880
0.665515820 0.652437580 0.464996110
0.584681230 0.576389500 0.560076230
0.585626150 0.773144180 0.461935690
0.278179330 0.486517230 0.307147950
0.180966250 0.533711000 0.267641370
0.363464190 0.531660290 0.382804410
0.438013170 0.463659210 0.316363600
0.383057080 0.410989660 0.504289070
0.619378830 0.579902890 0.447206950
0.640359490 0.734938290 0.415416990
0.628472970 0.422220840 0.412951010
0.557447030 0.325870330 0.344201790
0.554929630 0.368406940 0.540325360
0.294050340 0.515295830 0.208553710
0.309394040 0.516985420 0.391307370
0.206883980 0.561440910 0.175795210
0.145705460 0.593770820 0.297123600
0.579388040 0.597566280 0.367200920
0.639162530 0.499821300 0.438033500
0.629638270 0.721414370 0.308085770
0.677372100 0.796169000 0.422298120
0.390250410 0.453657110 0.397049270
0.359418740 0.456638500 0.590490030
0.422037320 0.537135040 0.253741750
0.577892120 0.378385300 0.432119870
0.592183260 0.384686660 0.625238890
0.590785200 0.261645980 0.303266160
0.217248450 0.495616310 0.407890910
0.237909180 0.573605310 0.371038390
0.270985010 0.540901960 0.177109250
0.276275630 0.370479850 0.367720280
0.313451270 0.375244180 0.275459800
0.255129070 0.375521870 0.256490580
0.124747060 0.458898990 0.200009420
0.136011930 0.436310840 0.312940140
0.173666450 0.412660320 0.227376050
0.188280380 0.582894040 0.131350980
0.118325520 0.578767890 0.324764240
0.369109090 0.557416070 0.273294090
0.376359170 0.584914230 0.439829180
0.479871810 0.471420830 0.372687970
0.439011980 0.390314240 0.255835320
0.352854150 0.356740680 0.488192530
0.425634180 0.387868280 0.541635080
0.327959920 0.473452300 0.587471020
0.375821360 0.485002450 0.635451230
0.436879590 0.579138690 0.292917310
0.355928410 0.616141730 0.265034650
0.660526370 0.656623140 0.537531150
0.701670210 0.659891490 0.471886330
0.587702620 0.620946280 0.309577210
0.598237220 0.618569140 0.600979870
0.588543430 0.532320340 0.612202540
0.550107320 0.573177150 0.533166050
0.582661000 0.823236000 0.431829650
0.584248640 0.782231910 0.533944930
0.553455070 0.749822630 0.445202600
0.630704820 0.756139510 0.263236070
0.679619300 0.818255570 0.479100540
0.633238470 0.414652320 0.314476820
0.664428530 0.391814770 0.464438080
0.515796790 0.291601210 0.375355210
0.548091320 0.367109420 0.263565220
0.519157440 0.417990170 0.561730190
0.535855670 0.298845080 0.548130450
0.594251070 0.433028470 0.643158950
0.619910800 0.359151830 0.641493210
0.615126820 0.271900090 0.257934800
0.599753190 0.221395660 0.340745530
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)
0.22614320 0.52434337 0.34806159
0.28145275 0.39359013 0.30197492
0.15128326 0.45289607 0.24992688
0.66551582 0.65243758 0.46499611
0.58468123 0.57638950 0.56007623
0.58562615 0.77314418 0.46193569
0.27817933 0.48651723 0.30714795
0.18096625 0.53371100 0.26764137
0.36346419 0.53166029 0.38280441
0.43801317 0.46365921 0.31636360
0.38305708 0.41098966 0.50428907
0.61937883 0.57990289 0.44720695
0.64035949 0.73493829 0.41541699
0.62847297 0.42222084 0.41295101
0.55744703 0.32587033 0.34420179
0.55492963 0.36840694 0.54032536
0.29405034 0.51529583 0.20855371
0.30939404 0.51698542 0.39130737
0.20688398 0.56144091 0.17579521
0.14570546 0.59377082 0.29712360
0.57938804 0.59756628 0.36720092
0.63916253 0.49982130 0.43803350
0.62963827 0.72141437 0.30808577
0.67737210 0.79616900 0.42229812
0.39025041 0.45365711 0.39704927
0.35941874 0.45663850 0.59049003
0.42203732 0.53713504 0.25374175
0.57789212 0.37838530 0.43211987
0.59218326 0.38468666 0.62523889
0.59078520 0.26164598 0.30326616
0.21724845 0.49561631 0.40789091
0.23790918 0.57360531 0.37103839
0.27098501 0.54090196 0.17710925
0.27627563 0.37047985 0.36772028
0.31345127 0.37524418 0.27545980
0.25512907 0.37552187 0.25649058
0.12474706 0.45889899 0.20000942
0.13601193 0.43631084 0.31294014
0.17366645 0.41266032 0.22737605
0.18828038 0.58289404 0.13135098
0.11832552 0.57876789 0.32476424
0.36910909 0.55741607 0.27329409
0.37635917 0.58491423 0.43982918
0.47987181 0.47142083 0.37268797
0.43901198 0.39031424 0.25583532
0.35285415 0.35674068 0.48819253
0.42563418 0.38786828 0.54163508
0.32795992 0.47345230 0.58747102
0.37582136 0.48500245 0.63545123
0.43687959 0.57913869 0.29291731
0.35592841 0.61614173 0.26503465
0.66052637 0.65662314 0.53753115
0.70167021 0.65989149 0.47188633
0.58770262 0.62094628 0.30957721
0.59823722 0.61856914 0.60097987
0.58854343 0.53232034 0.61220254
0.55010732 0.57317715 0.53316605
0.58266100 0.82323600 0.43182965
0.58424864 0.78223191 0.53394493
0.55345507 0.74982263 0.44520260
0.63070482 0.75613951 0.26323607
0.67961930 0.81825557 0.47910054
0.63323847 0.41465232 0.31447682
0.66442853 0.39181477 0.46443808
0.51579679 0.29160121 0.37535521
0.54809132 0.36710942 0.26356522
0.51915744 0.41799017 0.56173019
0.53585567 0.29884508 0.54813045
0.59425107 0.43302847 0.64315895
0.61991080 0.35915183 0.64149321
0.61512682 0.27190009 0.25793480
0.59975319 0.22139566 0.34074553
position of ions in cartesian coordinates (Angst):
6.78429600 10.48686740 5.22092385
8.44358250 7.87180260 4.52962380
4.53849780 9.05792140 3.74890320
19.96547460 13.04875160 6.97494165
17.54043690 11.52779000 8.40114345
17.56878450 15.46288360 6.92903535
8.34537990 9.73034460 4.60721925
5.42898750 10.67422000 4.01462055
10.90392570 10.63320580 5.74206615
13.14039510 9.27318420 4.74545400
11.49171240 8.21979320 7.56433605
18.58136490 11.59805780 6.70810425
19.21078470 14.69876580 6.23125485
18.85418910 8.44441680 6.19426515
16.72341090 6.51740660 5.16302685
16.64788890 7.36813880 8.10488040
8.82151020 10.30591660 3.12830565
9.28182120 10.33970840 5.86961055
6.20651940 11.22881820 2.63692815
4.37116380 11.87541640 4.45685400
17.38164120 11.95132560 5.50801380
19.17487590 9.99642600 6.57050250
18.88914810 14.42828740 4.62128655
20.32116300 15.92338000 6.33447180
11.70751230 9.07314220 5.95573905
10.78256220 9.13277000 8.85735045
12.66111960 10.74270080 3.80612625
17.33676360 7.56770600 6.48179805
17.76549780 7.69373320 9.37858335
17.72355600 5.23291960 4.54899240
6.51745350 9.91232620 6.11836365
7.13727540 11.47210620 5.56557585
8.12955030 10.81803920 2.65663875
8.28826890 7.40959700 5.51580420
9.40353810 7.50488360 4.13189700
7.65387210 7.51043740 3.84735870
3.74241180 9.17797980 3.00014130
4.08035790 8.72621680 4.69410210
5.20999350 8.25320640 3.41064075
5.64841140 11.65788080 1.97026470
3.54976560 11.57535780 4.87146360
11.07327270 11.14832140 4.09941135
11.29077510 11.69828460 6.59743770
14.39615430 9.42841660 5.59031955
13.17035940 7.80628480 3.83752980
10.58562450 7.13481360 7.32288795
12.76902540 7.75736560 8.12452620
9.83879760 9.46904600 8.81206530
11.27464080 9.70004900 9.53176845
13.10638770 11.58277380 4.39375965
10.67785230 12.32283460 3.97551975
19.81579110 13.13246280 8.06296725
21.05010630 13.19782980 7.07829495
17.63107860 12.41892560 4.64365815
17.94711660 12.37138280 9.01469805
17.65630290 10.64640680 9.18303810
16.50321960 11.46354300 7.99749075
17.47983000 16.46472000 6.47744475
17.52745920 15.64463820 8.00917395
16.60365210 14.99645260 6.67803900
18.92114460 15.12279020 3.94854105
20.38857900 16.36511140 7.18650810
18.99715410 8.29304640 4.71715230
19.93285590 7.83629540 6.96657120
15.47390370 5.83202420 5.63032815
16.44273960 7.34218840 3.95347830
15.57472320 8.35980340 8.42595285
16.07567010 5.97690160 8.22195675
17.82753210 8.66056940 9.64738425
18.59732400 7.18303660 9.62239815
18.45380460 5.43800180 3.86902200
17.99259570 4.42791320 5.11118295
--------------------------------------------------------------------------------------------------------
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 2392
Maximum index for augmentation-charges 1423 (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) : 0.1424261E+04 (-0.4400897E+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 = 14782.34142961
-Hartree energ DENC = -20340.04546703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.67905314
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03484378
eigenvalues EBANDS = -1085.52952510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1424.26059903 eV
energy without entropy = 1424.29544280 energy(sigma->0) = 1424.27221362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1200046E+04 (-0.1125458E+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 = 14782.34142961
-Hartree energ DENC = -20340.04546703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.67905314
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04870507
eigenvalues EBANDS = -2285.65926784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.21440513 eV
energy without entropy = 224.16570006 energy(sigma->0) = 224.19817011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5828455E+03 (-0.5783170E+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 = 14782.34142961
-Hartree energ DENC = -20340.04546703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.67905314
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2868.46767698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.63111326 eV
energy without entropy = -358.64270907 energy(sigma->0) = -358.63497853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6500265E+02 (-0.6464166E+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 = 14782.34142961
-Hartree energ DENC = -20340.04546703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.67905314
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2933.47032683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.63376312 eV
energy without entropy = -423.64535893 energy(sigma->0) = -423.63762839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1494231E+01 (-0.1490235E+01)
number of electron 184.0000174 magnetization
augmentation part 8.1829599 magnetization
Broyden mixing:
rms(total) = 0.41430E+01 rms(broyden)= 0.41405E+01
rms(prec ) = 0.43058E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -20340.04546703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.67905314
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2934.96455751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.12799380 eV
energy without entropy = -425.13958961 energy(sigma->0) = -425.13185907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4405974E+02 (-0.1566964E+02)
number of electron 184.0000143 magnetization
augmentation part 6.1439521 magnetization
Broyden mixing:
rms(total) = 0.20575E+01 rms(broyden)= 0.20564E+01
rms(prec ) = 0.20962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -20758.70761786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.47831727
PAW double counting = 9782.84564274 -9637.03681219
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -2492.24251627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.06825482 eV
energy without entropy = -381.07985110 energy(sigma->0) = -381.07212025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3149368E+01 (-0.1516924E+01)
number of electron 184.0000141 magnetization
augmentation part 5.9911123 magnetization
Broyden mixing:
rms(total) = 0.10436E+01 rms(broyden)= 0.10434E+01
rms(prec ) = 0.10712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
1.1271 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -20868.83122846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.95221409
PAW double counting = 13891.03525956 -13745.60316531
entropy T*S EENTRO = 0.02948352
eigenvalues EBANDS = -2385.08458530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.91888669 eV
energy without entropy = -377.94837021 energy(sigma->0) = -377.92871453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1490644E+01 (-0.3137671E+00)
number of electron 184.0000141 magnetization
augmentation part 5.9918002 magnetization
Broyden mixing:
rms(total) = 0.48038E+00 rms(broyden)= 0.48026E+00
rms(prec ) = 0.49939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3633
2.0413 1.1884 0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -20949.89165496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32663565
PAW double counting = 16063.10036734 -15917.91086471
entropy T*S EENTRO = 0.01201419
eigenvalues EBANDS = -2306.64787515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.42824242 eV
energy without entropy = -376.44025661 energy(sigma->0) = -376.43224715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5592421E+00 (-0.9431949E-01)
number of electron 184.0000141 magnetization
augmentation part 6.0195933 magnetization
Broyden mixing:
rms(total) = 0.12257E+00 rms(broyden)= 0.12245E+00
rms(prec ) = 0.14239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
2.2912 1.1073 1.1073 0.7960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21017.00075166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.66483291
PAW double counting = 17396.29608623 -17251.24998841
entropy T*S EENTRO = 0.01171291
eigenvalues EBANDS = -2242.17402750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.86900032 eV
energy without entropy = -375.88071323 energy(sigma->0) = -375.87290462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1054351E+00 (-0.1719182E-01)
number of electron 184.0000141 magnetization
augmentation part 5.9938855 magnetization
Broyden mixing:
rms(total) = 0.77295E-01 rms(broyden)= 0.77274E-01
rms(prec ) = 0.93224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
2.1712 1.5427 1.0578 1.0578 0.7713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21050.13494559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.88206663
PAW double counting = 17668.49645898 -17523.48880438
entropy T*S EENTRO = 0.01164641
eigenvalues EBANDS = -2210.11312246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.76356521 eV
energy without entropy = -375.77521161 energy(sigma->0) = -375.76744734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3245645E-01 (-0.3281325E-02)
number of electron 184.0000141 magnetization
augmentation part 5.9887874 magnetization
Broyden mixing:
rms(total) = 0.45908E-01 rms(broyden)= 0.45898E-01
rms(prec ) = 0.61344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
2.3193 2.3193 0.8394 0.9136 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21068.82743303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.19124181
PAW double counting = 17615.34835184 -17470.27590110
entropy T*S EENTRO = 0.01161411
eigenvalues EBANDS = -2191.76211761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.73110876 eV
energy without entropy = -375.74272287 energy(sigma->0) = -375.73498013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2425511E-01 (-0.1845855E-02)
number of electron 184.0000140 magnetization
augmentation part 5.9899227 magnetization
Broyden mixing:
rms(total) = 0.20883E-01 rms(broyden)= 0.20872E-01
rms(prec ) = 0.34986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
2.6079 2.6079 1.1039 1.1039 0.8248 0.9629 0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21091.77952119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.59121718
PAW double counting = 17582.87084203 -17437.74779726
entropy T*S EENTRO = 0.01160540
eigenvalues EBANDS = -2169.23633502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.70685365 eV
energy without entropy = -375.71845904 energy(sigma->0) = -375.71072211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1290678E-02 (-0.1240535E-02)
number of electron 184.0000140 magnetization
augmentation part 5.9876028 magnetization
Broyden mixing:
rms(total) = 0.15906E-01 rms(broyden)= 0.15900E-01
rms(prec ) = 0.25369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
2.7149 2.7149 1.2434 1.2434 1.0452 1.0452 0.8351 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21107.14940111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.79909111
PAW double counting = 17555.30829673 -17410.16168754
entropy T*S EENTRO = 0.01160010
eigenvalues EBANDS = -2154.09659747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.70556297 eV
energy without entropy = -375.71716307 energy(sigma->0) = -375.70942967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1151600E-01 (-0.6891010E-03)
number of electron 184.0000140 magnetization
augmentation part 5.9872111 magnetization
Broyden mixing:
rms(total) = 0.10613E-01 rms(broyden)= 0.10608E-01
rms(prec ) = 0.16617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
3.4724 2.5663 2.0197 1.0238 1.0238 0.8967 0.8967 1.0459 1.0459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21120.02454708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.90825499
PAW double counting = 17535.61204299 -17390.45319917
entropy T*S EENTRO = 0.01159910
eigenvalues EBANDS = -2141.35436501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.71707897 eV
energy without entropy = -375.72867807 energy(sigma->0) = -375.72094533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1065742E-01 (-0.3712851E-03)
number of electron 184.0000140 magnetization
augmentation part 5.9866231 magnetization
Broyden mixing:
rms(total) = 0.64382E-02 rms(broyden)= 0.64353E-02
rms(prec ) = 0.97347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6796
4.7534 2.4851 2.4851 1.1245 1.1245 1.0900 1.0900 0.8607 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21131.00488282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.00434788
PAW double counting = 17530.40009011 -17385.23533521
entropy T*S EENTRO = 0.01159824
eigenvalues EBANDS = -2130.48668979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.72773638 eV
energy without entropy = -375.73933463 energy(sigma->0) = -375.73160247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8163494E-02 (-0.2577781E-03)
number of electron 184.0000140 magnetization
augmentation part 5.9863107 magnetization
Broyden mixing:
rms(total) = 0.48781E-02 rms(broyden)= 0.48745E-02
rms(prec ) = 0.64881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
5.4122 2.5042 2.5042 1.2310 1.2310 1.0889 0.8880 0.9198 0.9198 0.9573
0.9573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21137.32689530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.04612194
PAW double counting = 17532.16243901 -17386.99539383
entropy T*S EENTRO = 0.01159784
eigenvalues EBANDS = -2124.21690474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.73589988 eV
energy without entropy = -375.74749772 energy(sigma->0) = -375.73976582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7413705E-02 (-0.5001301E-04)
number of electron 184.0000140 magnetization
augmentation part 5.9868009 magnetization
Broyden mixing:
rms(total) = 0.33021E-02 rms(broyden)= 0.33010E-02
rms(prec ) = 0.44625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7654
5.9432 2.8316 2.5030 1.5185 1.5185 1.0649 1.0649 0.8984 0.9154 0.9154
1.0053 1.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21139.28088138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.04290278
PAW double counting = 17536.37695540 -17391.20721129
entropy T*S EENTRO = 0.01159779
eigenvalues EBANDS = -2122.26981209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.74331358 eV
energy without entropy = -375.75491138 energy(sigma->0) = -375.74717951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7756494E-02 (-0.5423327E-04)
number of electron 184.0000140 magnetization
augmentation part 5.9862517 magnetization
Broyden mixing:
rms(total) = 0.23289E-02 rms(broyden)= 0.23278E-02
rms(prec ) = 0.29913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8160
6.8564 3.0366 2.2675 2.2675 1.2717 1.2717 0.9845 0.9845 1.0591 1.0591
0.8241 0.8630 0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21140.70813575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.03843939
PAW double counting = 17544.88001484 -17399.71134206
entropy T*S EENTRO = 0.01159778
eigenvalues EBANDS = -2120.84477949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.75107008 eV
energy without entropy = -375.76266786 energy(sigma->0) = -375.75493600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3407941E-02 (-0.1390490E-04)
number of electron 184.0000140 magnetization
augmentation part 5.9862256 magnetization
Broyden mixing:
rms(total) = 0.17082E-02 rms(broyden)= 0.17079E-02
rms(prec ) = 0.21576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8497
7.1803 3.6043 2.3914 2.3914 1.1638 1.1638 1.0745 1.0745 1.1360 1.1360
0.9613 0.8911 0.8911 0.8358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21141.26229366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.03070919
PAW double counting = 17544.45712824 -17399.28751039
entropy T*S EENTRO = 0.01159775
eigenvalues EBANDS = -2120.28724436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.75447802 eV
energy without entropy = -375.76607577 energy(sigma->0) = -375.75834393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2866963E-02 (-0.1996647E-04)
number of electron 184.0000140 magnetization
augmentation part 5.9862629 magnetization
Broyden mixing:
rms(total) = 0.10453E-02 rms(broyden)= 0.10442E-02
rms(prec ) = 0.13128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8275
7.3927 3.7512 2.4005 2.4005 1.3048 1.3048 1.0522 1.0522 1.1062 1.1062
0.9935 0.9935 0.8622 0.8464 0.8464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21141.61879397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02610989
PAW double counting = 17546.11858848 -17400.94932145
entropy T*S EENTRO = 0.01159771
eigenvalues EBANDS = -2119.92866085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.75734498 eV
energy without entropy = -375.76894269 energy(sigma->0) = -375.76121089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9556056E-03 (-0.3297351E-05)
number of electron 184.0000140 magnetization
augmentation part 5.9862950 magnetization
Broyden mixing:
rms(total) = 0.96660E-03 rms(broyden)= 0.96637E-03
rms(prec ) = 0.11471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9079
7.7780 4.4122 2.6155 2.6155 1.8785 1.1227 1.1227 1.0239 1.0239 1.1818
1.1818 0.9892 0.9892 0.8415 0.8747 0.8747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21141.68253042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02406819
PAW double counting = 17545.10734787 -17399.93812655
entropy T*S EENTRO = 0.01159773
eigenvalues EBANDS = -2119.86379262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.75830059 eV
energy without entropy = -375.76989832 energy(sigma->0) = -375.76216650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1136406E-02 (-0.6645395E-05)
number of electron 184.0000140 magnetization
augmentation part 5.9862532 magnetization
Broyden mixing:
rms(total) = 0.34425E-03 rms(broyden)= 0.34386E-03
rms(prec ) = 0.46749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
8.0720 5.0419 2.5725 2.5725 2.0989 1.1576 1.1576 1.0072 1.0072 1.1859
1.1859 1.0802 1.0802 0.8773 0.8773 0.8577 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21141.78219446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02211918
PAW double counting = 17543.87464392 -17398.70547957
entropy T*S EENTRO = 0.01159775
eigenvalues EBANDS = -2119.76325901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.75943699 eV
energy without entropy = -375.77103474 energy(sigma->0) = -375.76330291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2544713E-03 (-0.9305260E-06)
number of electron 184.0000140 magnetization
augmentation part 5.9862079 magnetization
Broyden mixing:
rms(total) = 0.34307E-03 rms(broyden)= 0.34289E-03
rms(prec ) = 0.41773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9108
8.3246 5.1700 2.5489 2.5489 1.9988 1.1253 1.1253 1.5501 1.4556 1.0234
1.0234 1.0494 1.0494 0.8406 0.9160 0.9160 0.8646 0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21141.82887959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02239110
PAW double counting = 17544.23999705 -17399.07106765
entropy T*S EENTRO = 0.01159775
eigenvalues EBANDS = -2119.71686533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.75969146 eV
energy without entropy = -375.77128921 energy(sigma->0) = -375.76355738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1592106E-03 (-0.4712552E-06)
number of electron 184.0000140 magnetization
augmentation part 5.9862093 magnetization
Broyden mixing:
rms(total) = 0.26154E-03 rms(broyden)= 0.26149E-03
rms(prec ) = 0.31437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9247
8.4586 5.4954 2.8526 2.5639 1.8547 1.8547 1.1837 1.1837 1.2016 1.2016
1.0085 1.0085 1.1244 1.0145 1.0145 0.9645 0.8459 0.8689 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21141.85403441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02235823
PAW double counting = 17544.15990516 -17398.99090654
entropy T*S EENTRO = 0.01159775
eigenvalues EBANDS = -2119.69190607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.75985068 eV
energy without entropy = -375.77144842 energy(sigma->0) = -375.76371659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1137535E-03 (-0.4275745E-06)
number of electron 184.0000140 magnetization
augmentation part 5.9862288 magnetization
Broyden mixing:
rms(total) = 0.15513E-03 rms(broyden)= 0.15505E-03
rms(prec ) = 0.19241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9387
8.5870 5.6209 3.1051 2.5661 1.9917 1.7955 1.7955 1.1563 1.1563 1.0515
1.0515 1.2704 1.1336 1.1336 0.9411 0.9411 0.8438 0.8864 0.8734 0.8734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21141.86259411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02211630
PAW double counting = 17543.81347883 -17398.64438896
entropy T*S EENTRO = 0.01159774
eigenvalues EBANDS = -2119.68330944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.75996443 eV
energy without entropy = -375.77156217 energy(sigma->0) = -375.76383034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6448303E-04 (-0.3239677E-06)
number of electron 184.0000140 magnetization
augmentation part 5.9862024 magnetization
Broyden mixing:
rms(total) = 0.19550E-03 rms(broyden)= 0.19541E-03
rms(prec ) = 0.21279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9663
8.5644 6.2503 3.7361 2.4674 2.4674 1.9307 1.2107 1.2107 1.3301 1.3301
1.2577 1.2577 1.0397 1.0397 0.9709 0.9709 0.8705 0.8705 0.8637 0.8637
0.7893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21141.87795226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02232073
PAW double counting = 17543.80879252 -17398.63972529
entropy T*S EENTRO = 0.01159774
eigenvalues EBANDS = -2119.66819756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.76002891 eV
energy without entropy = -375.77162666 energy(sigma->0) = -375.76389483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3101674E-04 (-0.1788449E-06)
number of electron 184.0000140 magnetization
augmentation part 5.9862090 magnetization
Broyden mixing:
rms(total) = 0.12119E-03 rms(broyden)= 0.12116E-03
rms(prec ) = 0.13235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9517
8.6632 6.3585 3.9267 2.5246 2.5246 2.0688 1.3088 1.3088 1.1324 1.1324
1.2235 1.2235 1.0687 1.0687 1.0515 1.0515 0.9223 0.9223 0.8786 0.8786
0.8670 0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21141.88245322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02235760
PAW double counting = 17543.90185330 -17398.73278981
entropy T*S EENTRO = 0.01159775
eigenvalues EBANDS = -2119.66376075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.76005993 eV
energy without entropy = -375.77165767 energy(sigma->0) = -375.76392584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1075248E-04 (-0.9938666E-07)
number of electron 184.0000140 magnetization
augmentation part 5.9862145 magnetization
Broyden mixing:
rms(total) = 0.60642E-04 rms(broyden)= 0.60533E-04
rms(prec ) = 0.70755E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9631
8.6910 6.6148 4.2234 2.5261 2.5261 1.8796 1.8796 1.3433 1.3433 1.1514
1.1514 1.2645 1.2645 1.0459 1.0459 1.0313 0.9422 0.9422 0.8288 0.8798
0.8798 0.8487 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21141.88515892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02236819
PAW double counting = 17543.94867813 -17398.77961630
entropy T*S EENTRO = 0.01159775
eigenvalues EBANDS = -2119.66107474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.76007068 eV
energy without entropy = -375.77166843 energy(sigma->0) = -375.76393660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1080649E-04 (-0.4632529E-07)
number of electron 184.0000140 magnetization
augmentation part 5.9862103 magnetization
Broyden mixing:
rms(total) = 0.41217E-04 rms(broyden)= 0.41188E-04
rms(prec ) = 0.48482E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9735
8.8348 6.8813 4.5550 2.6576 2.4471 2.0793 2.0793 1.2936 1.2936 1.0985
1.0985 1.1407 1.1407 1.0552 1.0552 1.1748 1.1748 0.9665 0.9665 0.8834
0.8834 0.8366 0.8843 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21141.88884977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02240908
PAW double counting = 17543.93495408 -17398.76588376
entropy T*S EENTRO = 0.01159775
eigenvalues EBANDS = -2119.65744408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.76008149 eV
energy without entropy = -375.77167923 energy(sigma->0) = -375.76394740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7214821E-05 (-0.2587884E-07)
number of electron 184.0000140 magnetization
augmentation part 5.9862103 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.34142961
-Hartree energ DENC = -21141.88904776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02228499
PAW double counting = 17543.93685715 -17398.76776902
entropy T*S EENTRO = 0.01159775
eigenvalues EBANDS = -2119.65714702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.76008870 eV
energy without entropy = -375.77168645 energy(sigma->0) = -375.76395462
--------------------------------------------------------------------------------------------------------
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 -57.5008 2 -57.5911 3 -58.0140 4 -58.1385 5 -57.9244
6 -57.6887 7 -93.2348 8 -93.4467 9 -94.1205 10 -93.1268
11 -92.9932 12 -94.0988 13 -93.6952 14 -93.1029 15 -92.8759
16 -92.9017 17 -79.5861 18 -80.0659 19 -80.4896 20 -80.2813
21 -80.0072 22 -79.8582 23 -80.2646 24 -80.2628 25 -71.9100
26 -72.4463 27 -71.9132 28 -72.0169 29 -72.3330 30 -72.2491
31 -41.8365 32 -41.6555 33 -43.6029 34 -41.3452 35 -41.2611
36 -41.4095 37 -41.8204 38 -41.8782 39 -41.8083 40 -44.8115
41 -44.7444 42 -41.1208 43 -41.0716 44 -39.7699 45 -39.1420
46 -40.1311 47 -40.1262 48 -43.2365 49 -43.1974 50 -41.7714
51 -39.6612 52 -41.9498 53 -42.0229 54 -43.7048 55 -41.4277
56 -41.0034 57 -41.3568 58 -41.4214 59 -41.4445 60 -41.2975
61 -44.6964 62 -44.8154 63 -39.8057 64 -39.7919 65 -39.8340
66 -39.7239 67 -39.7425 68 -39.8568 69 -43.1802 70 -43.1667
71 -42.9121 72 -42.9478
E-fermi : -4.5734 XC(G=0): -1.0413 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0747 2.00000
2 -24.9385 2.00000
3 -24.5416 2.00000
4 -24.4381 2.00000
5 -24.3485 2.00000
6 -24.0643 2.00000
7 -23.8201 2.00000
8 -23.6564 2.00000
9 -20.5860 2.00000
10 -20.5556 2.00000
11 -20.3124 2.00000
12 -19.4634 2.00000
13 -19.4095 2.00000
14 -18.3840 2.00000
15 -17.3742 2.00000
16 -17.0512 2.00000
17 -16.8268 2.00000
18 -16.5374 2.00000
19 -16.4304 2.00000
20 -16.1565 2.00000
21 -13.6566 2.00000
22 -13.6323 2.00000
23 -13.4884 2.00000
24 -13.1399 2.00000
25 -12.7844 2.00000
26 -12.7387 2.00000
27 -12.5336 2.00000
28 -12.4777 2.00000
29 -12.4462 2.00000
30 -12.3005 2.00000
31 -11.9104 2.00000
32 -11.5775 2.00000
33 -11.4475 2.00000
34 -11.2894 2.00000
35 -11.2005 2.00000
36 -10.8533 2.00000
37 -10.6129 2.00000
38 -10.3113 2.00000
39 -10.2310 2.00000
40 -10.1156 2.00000
41 -9.9417 2.00000
42 -9.8641 2.00000
43 -9.7795 2.00000
44 -9.7111 2.00000
45 -9.6351 2.00000
46 -9.5573 2.00000
47 -9.5306 2.00000
48 -9.4257 2.00000
49 -9.3955 2.00000
50 -9.2507 2.00000
51 -9.1058 2.00000
52 -9.1008 2.00000
53 -9.0411 2.00000
54 -8.8682 2.00000
55 -8.8518 2.00000
56 -8.7677 2.00000
57 -8.6415 2.00000
58 -8.5740 2.00000
59 -8.5007 2.00000
60 -8.4657 2.00000
61 -8.4147 2.00000
62 -8.3202 2.00000
63 -8.2732 2.00000
64 -8.1956 2.00000
65 -8.0783 2.00000
66 -8.0466 2.00000
67 -8.0079 2.00000
68 -7.8754 2.00000
69 -7.8117 2.00000
70 -7.7233 2.00000
71 -7.6542 2.00000
72 -7.5077 2.00000
73 -7.4559 2.00000
74 -7.4004 2.00000
75 -7.2504 2.00000
76 -7.1935 2.00000
77 -7.0421 2.00000
78 -7.0230 2.00000
79 -6.9925 2.00000
80 -6.8043 2.00000
81 -6.6369 2.00000
82 -6.6169 2.00000
83 -6.3517 2.00000
84 -6.1094 2.00000
85 -6.0031 2.00000
86 -5.9657 2.00000
87 -5.8782 2.00000
88 -5.6178 2.00000
89 -5.4624 2.00000
90 -5.3333 2.00000
91 -5.3146 2.00000
92 -4.7418 2.00000
93 -2.4076 -0.00000
94 -0.8695 -0.00000
95 -0.8080 -0.00000
96 -0.4487 -0.00000
97 -0.3308 -0.00000
98 -0.2375 -0.00000
99 -0.1851 -0.00000
100 -0.0971 -0.00000
101 -0.0606 -0.00000
102 0.0217 -0.00000
103 0.0660 -0.00000
104 0.1815 -0.00000
105 0.2453 -0.00000
106 0.2582 -0.00000
107 0.3388 -0.00000
108 0.3569 -0.00000
109 0.3953 -0.00000
110 0.4188 -0.00000
111 0.5397 -0.00000
112 0.5617 -0.00000
113 0.5815 -0.00000
114 0.6321 -0.00000
115 0.6592 -0.00000
116 0.6970 -0.00000
117 0.7267 -0.00000
118 0.7462 -0.00000
119 0.7814 0.00000
120 0.8006 0.00000
121 0.8256 0.00000
122 0.8478 0.00000
123 0.8820 0.00000
124 0.9072 0.00000
125 0.9364 0.00000
126 0.9648 0.00000
127 0.9739 0.00000
128 1.0130 0.00000
129 1.0448 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 13.533 0.001 0.003 0.000 -0.002 -0.010 -0.001
13.533 17.995 0.001 0.004 0.000 -0.003 -0.013 -0.002
0.001 0.001 -4.310 0.002 -0.003 8.432 -0.003 0.005
0.003 0.004 0.002 -4.309 0.000 -0.003 8.429 -0.001
0.000 0.000 -0.003 0.000 -4.304 0.005 -0.001 8.420
-0.002 -0.003 8.432 -0.003 0.005 -18.631 0.006 -0.010
-0.010 -0.013 -0.003 8.429 -0.001 0.006 -18.625 0.002
-0.001 -0.002 0.005 -0.001 8.420 -0.010 0.002 -18.606
total augmentation occupancy for first ion, spin component: 1
7.574 -3.258 0.065 0.163 0.048 0.009 0.026 0.009
-3.258 1.429 -0.046 -0.134 -0.029 -0.005 -0.015 -0.005
0.065 -0.046 1.602 -0.008 -0.007 0.140 -0.005 0.006
0.163 -0.134 -0.008 1.616 0.028 -0.005 0.137 0.002
0.048 -0.029 -0.007 0.028 1.673 0.006 0.002 0.130
0.009 -0.005 0.140 -0.005 0.006 0.012 -0.001 0.001
0.026 -0.015 -0.005 0.137 0.002 -0.001 0.012 0.000
0.009 -0.005 0.006 0.002 0.130 0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4128.25925 4370.76087 6283.30873 368.45625 -559.26925 1154.00143
Hartree 6159.02417 6543.04538 8439.82291 347.04438 -483.01371 1050.84523
E(xc) -719.02397 -719.39043 -718.57793 -0.05271 -0.53686 -0.06238
Local -12275.95060-12915.27439-16676.41755 -714.69974 1020.39864 -2192.25894
n-local -61.07158 -55.96835 -64.21307 0.66842 2.75548 4.83172
augment 10.40211 10.34645 8.74396 -0.14798 1.45155 -0.91146
Kinetic 2730.28353 2727.55581 2686.06922 -4.09368 22.38150 -15.75345
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3143324 -26.1619068 -28.5009883 -2.8250612 4.1673461 0.6921455
in kB -2.7262529 -4.6573349 -5.0737375 -0.5029166 0.7418697 0.1232155
external PRESSURE = -4.1524418 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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-.199E+02 -.531E+02 -.581E+02 0.204E+02 0.607E+02 0.605E+02 -.384E+00 -.715E+01 -.204E+01 0.129E-04 -.209E-04 -.164E-04
-.798E+02 0.553E+02 -.469E+02 0.863E+02 -.594E+02 0.488E+02 -.613E+01 0.382E+01 -.189E+01 0.977E-06 0.606E-05 -.184E-04
-.693E+02 0.124E+02 0.664E+02 0.743E+02 -.109E+02 -.712E+02 -.506E+01 -.141E+01 0.486E+01 -.309E-04 0.958E-05 0.362E-04
-.335E+02 0.859E+02 -.283E+02 0.353E+02 -.916E+02 0.323E+02 -.183E+01 0.572E+01 -.390E+01 -.187E-04 0.556E-04 -.210E-04
-----------------------------------------------------------------------------------------------
0.230E+02 -.264E+02 -.190E+02 -.171E-12 -.497E-12 -.298E-12 -.230E+02 0.264E+02 0.191E+02 0.894E-03 -.728E-03 -.343E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.78430 10.48687 5.22092 -0.249124 -0.032616 0.004389
8.44358 7.87180 4.52962 -0.129813 -0.112939 0.022775
4.53850 9.05792 3.74890 -0.165266 0.023884 -0.100366
19.96547 13.04875 6.97494 -2.187963 0.537859 0.131692
17.54044 11.52779 8.40114 1.183493 -1.147450 0.118323
17.56878 15.46288 6.92904 0.182410 -0.112821 -0.044038
8.34538 9.73034 4.60722 0.228316 -0.067604 0.009283
5.42899 10.67422 4.01462 0.033099 -0.000828 0.005067
10.90393 10.63321 5.74207 0.236810 -1.974635 -0.630007
13.14040 9.27318 4.74545 -1.119131 -1.284259 -0.266283
11.49171 8.21979 7.56434 0.335212 1.415661 -0.768928
18.58136 11.59806 6.70810 -0.022230 -1.068762 0.613889
19.21078 14.69877 6.23125 -0.905547 -0.199163 0.351618
18.85419 8.44442 6.19427 -0.396117 -0.874255 -0.437667
16.72341 6.51741 5.16303 0.163635 0.109109 -0.085017
16.64789 7.36814 8.10488 0.142081 -0.036730 -0.054517
8.82151 10.30592 3.12831 -0.157754 -0.099090 0.200655
9.28182 10.33971 5.86961 1.172370 0.225427 -0.605698
6.20652 11.22882 2.63693 -0.151741 -0.001807 -0.008890
4.37116 11.87542 4.45685 -0.204908 0.034662 -0.131515
17.38164 11.95133 5.50801 1.695987 0.370259 -0.027838
19.17488 9.99643 6.57050 -0.738165 2.261165 -0.149163
18.88915 14.42829 4.62129 0.320682 -0.450112 -0.040130
20.32116 15.92338 6.33447 0.334123 -0.096972 -0.370334
11.70751 9.07314 5.95574 0.927884 0.944962 -0.000088
10.78256 9.13277 8.85735 0.226783 -0.097101 -0.315479
12.66112 10.74270 3.80613 0.371625 -0.091755 3.019272
17.33676 7.56771 6.48180 -0.083534 -0.069746 0.114595
17.76550 7.69373 9.37858 -0.438256 -0.225577 -0.258448
17.72356 5.23292 4.54899 0.056174 0.182361 0.128990
6.51745 9.91233 6.11836 -0.244624 0.005319 0.072454
7.13728 11.47211 5.56558 -0.159519 0.054452 -0.005242
8.12955 10.81804 2.65664 0.064484 0.007145 0.103143
8.28827 7.40960 5.51580 -0.017751 -0.026337 -0.008423
9.40354 7.50488 4.13190 -0.025890 0.169027 0.047168
7.65387 7.51044 3.84736 0.047081 -0.032333 0.068681
3.74241 9.17798 3.00014 -0.083433 -0.121005 -0.024523
4.08036 8.72622 4.69410 -0.055070 -0.027528 -0.023411
5.20999 8.25321 3.41064 0.002057 0.091209 -0.009737
5.64841 11.65788 1.97026 0.001727 0.048656 -0.075652
3.54977 11.57536 4.87146 -0.148180 0.072392 0.047829
11.07327 11.14832 4.09941 0.606009 2.458521 -1.059487
11.29078 11.69828 6.59744 0.334809 1.006021 0.585815
14.39615 9.42842 5.59032 -0.195542 -0.154600 -0.372460
13.17036 7.80628 3.83753 0.042077 2.104060 1.154495
10.58562 7.13481 7.32289 -0.652797 -0.844218 -0.224762
12.76903 7.75737 8.12453 0.426347 -0.097924 -0.109703
9.83880 9.46905 8.81207 -0.738368 0.044809 -0.182559
11.27464 9.70005 9.53177 0.521445 0.052901 0.060558
13.10639 11.58277 4.39376 -0.950198 -1.665284 -1.385196
10.67785 12.32283 3.97552 -0.154269 -2.027737 0.908105
19.81579 13.13246 8.06297 -0.668756 0.192425 0.374403
21.05011 13.19783 7.07829 0.302428 -0.835292 -1.303245
17.63108 12.41893 4.64366 -0.089323 -0.658739 1.595397
17.94712 12.37138 9.01470 -1.279431 0.102200 -0.455723
17.65630 10.64641 9.18304 0.116289 1.147369 -1.926816
16.50322 11.46354 7.99749 0.202649 0.797194 0.859553
17.47983 16.46472 6.47744 0.272296 0.078804 -0.126888
17.52746 15.64464 8.00917 0.231278 -0.110287 0.253587
16.60365 14.99645 6.67804 0.272285 -0.470993 -0.108186
18.92114 15.12279 3.94854 0.049748 0.152770 0.158556
20.38858 16.36511 7.18651 0.062102 0.258024 0.310992
18.99715 8.29305 4.71715 0.138710 -0.052356 -0.088552
19.93286 7.83630 6.96657 0.380390 -0.575622 0.158375
15.47390 5.83202 5.63033 0.153452 0.219680 0.184435
16.44274 7.34219 3.95348 0.042903 0.078200 0.086725
15.57472 8.35980 8.42595 -0.018122 -0.003716 -0.248331
16.07567 5.97690 8.22196 0.202834 0.222926 -0.079330
17.82753 8.66057 9.64738 0.135253 0.436775 0.309630
18.59732 7.18304 9.62240 0.325193 -0.262475 -0.040796
18.45380 5.43800 3.86902 -0.037300 0.064423 0.034388
17.99260 4.42791 5.11118 -0.076408 0.040016 0.058592
-----------------------------------------------------------------------------------
total drift: 0.003717 0.043968 0.004785
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -375.7600887022 eV
energy without entropy= -375.7716864490 energy(sigma->0) = -375.76395462
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.675 1.522 0.014 2.211
2 0.671 1.504 0.017 2.192
3 0.672 1.507 0.017 2.196
4 0.666 1.425 0.013 2.104
5 0.661 1.429 0.015 2.104
6 0.671 1.484 0.017 2.173
7 0.676 0.967 0.325 1.968
8 0.675 0.979 0.329 1.983
9 0.681 0.890 0.267 1.838
10 0.676 0.861 0.169 1.707
11 0.680 0.970 0.220 1.870
12 0.653 0.826 0.247 1.726
13 0.665 0.918 0.304 1.887
14 0.675 0.962 0.277 1.914
15 0.677 0.958 0.221 1.856
16 0.677 0.967 0.230 1.875
17 1.244 2.947 0.010 4.201
18 1.252 2.933 0.007 4.192
19 1.243 2.951 0.010 4.204
20 1.247 2.945 0.011 4.202
21 1.247 2.889 0.008 4.145
22 1.241 2.945 0.005 4.191
23 1.237 2.960 0.009 4.207
24 1.245 2.952 0.011 4.208
25 0.983 2.104 0.006 3.092
26 0.962 2.245 0.014 3.221
27 1.037 1.947 0.010 2.995
28 0.974 2.157 0.006 3.137
29 0.962 2.251 0.014 3.226
30 0.965 2.226 0.014 3.204
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.160 0.002 0.000 0.162
36 0.161 0.002 0.000 0.163
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 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.114 0.001 0.000 0.115
43 0.158 0.001 0.000 0.159
44 0.147 0.001 0.000 0.147
45 0.129 0.000 0.000 0.129
46 0.159 0.001 0.000 0.160
47 0.153 0.001 0.000 0.154
48 0.165 0.004 0.000 0.170
49 0.163 0.004 0.000 0.167
50 0.141 0.003 0.000 0.144
51 0.115 0.000 0.000 0.115
52 0.161 0.002 0.000 0.164
53 0.157 0.002 0.000 0.159
54 0.140 0.005 0.000 0.145
55 0.158 0.002 0.000 0.160
56 0.148 0.002 0.000 0.149
57 0.157 0.002 0.000 0.159
58 0.162 0.002 0.000 0.164
59 0.163 0.002 0.000 0.166
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.157 0.006 0.000 0.163
63 0.153 0.001 0.000 0.154
64 0.157 0.001 0.000 0.157
65 0.150 0.001 0.000 0.151
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.149 0.001 0.000 0.150
69 0.164 0.004 0.000 0.169
70 0.163 0.004 0.000 0.168
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.06 54.73 2.82 90.60
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): 683.826
User time (sec): 619.411
System time (sec): 64.415
Elapsed time (sec): 683.785
Maximum memory used (kb): 1292312.
Average memory used (kb): N/A
Minor page faults: 353817
Major page faults: 0
Voluntary context switches: 10694