iterations/neb0_image05_iter63_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 11:12:00
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 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.266 0.396 0.277- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.136 0.456 0.226- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.641 0.488- 52 1.10 53 1.11 13 1.87 12 1.87
5 0.558 0.581 0.509- 57 1.09 55 1.09 56 1.10 12 1.85
6 0.597 0.776 0.487- 59 1.10 60 1.10 58 1.10 13 1.88
7 0.268 0.489 0.282- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.168 0.535 0.243- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.358 0.539 0.358- 42 1.48 43 1.50 18 1.64 25 1.75
10 0.444 0.473 0.348- 44 1.50 45 1.50 27 1.72 25 1.73
11 0.373 0.421 0.483- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.611 0.577 0.448- 22 1.64 21 1.66 5 1.85 4 1.87
13 0.645 0.727 0.442- 24 1.67 23 1.68 4 1.87 6 1.88
14 0.638 0.422 0.437- 63 1.49 64 1.49 22 1.64 28 1.74
15 0.572 0.321 0.366- 65 1.49 66 1.50 30 1.73 28 1.78
16 0.567 0.367 0.560- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.281 0.520 0.183- 33 0.98 7 1.65
18 0.307 0.512 0.355- 9 1.64 7 1.66
19 0.192 0.562 0.149- 40 0.97 8 1.67
20 0.132 0.596 0.273- 41 0.97 8 1.67
21 0.600 0.586 0.340- 54 0.98 12 1.66
22 0.630 0.501 0.465- 12 1.64 14 1.64
23 0.640 0.715 0.332- 61 0.97 13 1.68
24 0.692 0.771 0.456- 62 0.96 13 1.67
25 0.392 0.474 0.397- 10 1.73 9 1.75 11 1.76
26 0.345 0.460 0.569- 48 1.01 49 1.02 11 1.73
27 0.458 0.556 0.339- 50 1.01 51 1.01 10 1.72
28 0.592 0.371 0.455- 14 1.74 16 1.75 15 1.78
29 0.602 0.385 0.648- 70 1.02 69 1.03 16 1.73
30 0.606 0.258 0.327- 71 1.01 72 1.02 15 1.73
31 0.203 0.499 0.383- 1 1.10
32 0.223 0.578 0.347- 1 1.10
33 0.256 0.543 0.154- 17 0.98
34 0.261 0.373 0.342- 2 1.10
35 0.298 0.377 0.250- 2 1.10
36 0.239 0.380 0.231- 2 1.10
37 0.110 0.462 0.176- 3 1.10
38 0.121 0.438 0.288- 3 1.10
39 0.158 0.415 0.202- 3 1.10
40 0.173 0.585 0.106- 19 0.97
41 0.104 0.582 0.298- 20 0.97
42 0.374 0.559 0.269- 9 1.48
43 0.359 0.598 0.421- 9 1.50
44 0.473 0.430 0.405- 10 1.50
45 0.446 0.444 0.255- 10 1.50
46 0.342 0.371 0.445- 11 1.49
47 0.413 0.388 0.522- 11 1.49
48 0.313 0.476 0.558- 26 1.01
49 0.360 0.491 0.612- 26 1.02
50 0.488 0.566 0.313- 27 1.01
51 0.453 0.583 0.395- 27 1.01
52 0.646 0.642 0.561- 4 1.10
53 0.687 0.626 0.478- 4 1.11
54 0.614 0.624 0.311- 21 0.98
55 0.561 0.581 0.582- 5 1.09
56 0.540 0.536 0.487- 5 1.10
57 0.538 0.625 0.489- 5 1.09
58 0.595 0.826 0.458- 6 1.10
59 0.598 0.782 0.560- 6 1.10
60 0.564 0.752 0.472- 6 1.10
61 0.647 0.752 0.293- 23 0.97
62 0.692 0.804 0.503- 24 0.96
63 0.648 0.417 0.340- 14 1.49
64 0.677 0.401 0.492- 14 1.49
65 0.530 0.289 0.400- 15 1.49
66 0.564 0.364 0.286- 15 1.50
67 0.529 0.415 0.569- 16 1.49
68 0.550 0.297 0.572- 16 1.49
69 0.608 0.435 0.664- 29 1.03
70 0.629 0.356 0.662- 29 1.02
71 0.631 0.269 0.284- 30 1.01
72 0.615 0.219 0.367- 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)
0.214349840 0.527017280 0.323673510
0.266156950 0.396230290 0.276654650
0.136166760 0.455524010 0.225675770
0.651993150 0.640843700 0.488155740
0.557984000 0.581383060 0.509142030
0.596595170 0.775896520 0.487417530
0.267860150 0.489354450 0.282408930
0.167609380 0.535334950 0.243387840
0.358250300 0.539257310 0.358342310
0.443995410 0.472734290 0.347600330
0.373300500 0.421282570 0.483027760
0.611433310 0.576607210 0.447549400
0.645272910 0.727078150 0.442378000
0.637668100 0.422211950 0.436872190
0.571623500 0.321107570 0.365879660
0.566774220 0.366516500 0.560273500
0.280587310 0.520196870 0.183338780
0.306752320 0.511966600 0.354713260
0.191676930 0.562117070 0.149393690
0.132091920 0.595554950 0.272606800
0.599938980 0.585517760 0.339649260
0.630455180 0.500826310 0.465335750
0.639893370 0.715232460 0.332166880
0.691905890 0.771103010 0.456276150
0.392030790 0.474323790 0.397254370
0.344624870 0.459658200 0.568579390
0.457620300 0.556177700 0.338850170
0.591627210 0.371327440 0.455238380
0.602173860 0.385411080 0.647581350
0.606181140 0.258181670 0.327310820
0.202887520 0.498864590 0.382598530
0.222566810 0.577798480 0.347361950
0.255815590 0.542682240 0.153537680
0.260674630 0.372868360 0.342148510
0.297751100 0.376885300 0.249698070
0.239370810 0.379716330 0.231487140
0.109648270 0.462124470 0.175740650
0.120500280 0.438408090 0.288056050
0.158095710 0.415062830 0.202327010
0.172733610 0.585055170 0.106384630
0.103743940 0.582036490 0.298240030
0.374360930 0.559351610 0.268656100
0.358684630 0.597571130 0.421000540
0.473407250 0.430333290 0.405008820
0.446480400 0.444087720 0.255311750
0.341864630 0.371065200 0.445251670
0.413302270 0.387991580 0.522179570
0.313136270 0.476083310 0.557837300
0.360362750 0.490589210 0.612496490
0.487985900 0.565897570 0.312599630
0.453402830 0.583137480 0.395428830
0.646361450 0.642317400 0.560848950
0.687117140 0.626165610 0.477662430
0.613943690 0.624338900 0.311158330
0.560964340 0.580509400 0.581849480
0.540495360 0.535844320 0.486872410
0.538293050 0.624943030 0.489311370
0.595471010 0.826384000 0.458094240
0.598449000 0.781965560 0.560265950
0.564387030 0.751932140 0.472469760
0.647347540 0.752040000 0.292795590
0.692212050 0.803794330 0.503223170
0.648403700 0.417212300 0.340155080
0.676750920 0.400890800 0.491739870
0.530019060 0.289446790 0.399643420
0.563594180 0.364498160 0.286278600
0.529373220 0.414953970 0.569000030
0.549932050 0.296842290 0.572393250
0.608101590 0.434818810 0.663618610
0.629384490 0.356493630 0.661574770
0.630508490 0.268940490 0.283522990
0.615198540 0.219385750 0.367244680
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)
0.21434984 0.52701728 0.32367351
0.26615695 0.39623029 0.27665465
0.13616676 0.45552401 0.22567577
0.65199315 0.64084370 0.48815574
0.55798400 0.58138306 0.50914203
0.59659517 0.77589652 0.48741753
0.26786015 0.48935445 0.28240893
0.16760938 0.53533495 0.24338784
0.35825030 0.53925731 0.35834231
0.44399541 0.47273429 0.34760033
0.37330050 0.42128257 0.48302776
0.61143331 0.57660721 0.44754940
0.64527291 0.72707815 0.44237800
0.63766810 0.42221195 0.43687219
0.57162350 0.32110757 0.36587966
0.56677422 0.36651650 0.56027350
0.28058731 0.52019687 0.18333878
0.30675232 0.51196660 0.35471326
0.19167693 0.56211707 0.14939369
0.13209192 0.59555495 0.27260680
0.59993898 0.58551776 0.33964926
0.63045518 0.50082631 0.46533575
0.63989337 0.71523246 0.33216688
0.69190589 0.77110301 0.45627615
0.39203079 0.47432379 0.39725437
0.34462487 0.45965820 0.56857939
0.45762030 0.55617770 0.33885017
0.59162721 0.37132744 0.45523838
0.60217386 0.38541108 0.64758135
0.60618114 0.25818167 0.32731082
0.20288752 0.49886459 0.38259853
0.22256681 0.57779848 0.34736195
0.25581559 0.54268224 0.15353768
0.26067463 0.37286836 0.34214851
0.29775110 0.37688530 0.24969807
0.23937081 0.37971633 0.23148714
0.10964827 0.46212447 0.17574065
0.12050028 0.43840809 0.28805605
0.15809571 0.41506283 0.20232701
0.17273361 0.58505517 0.10638463
0.10374394 0.58203649 0.29824003
0.37436093 0.55935161 0.26865610
0.35868463 0.59757113 0.42100054
0.47340725 0.43033329 0.40500882
0.44648040 0.44408772 0.25531175
0.34186463 0.37106520 0.44525167
0.41330227 0.38799158 0.52217957
0.31313627 0.47608331 0.55783730
0.36036275 0.49058921 0.61249649
0.48798590 0.56589757 0.31259963
0.45340283 0.58313748 0.39542883
0.64636145 0.64231740 0.56084895
0.68711714 0.62616561 0.47766243
0.61394369 0.62433890 0.31115833
0.56096434 0.58050940 0.58184948
0.54049536 0.53584432 0.48687241
0.53829305 0.62494303 0.48931137
0.59547101 0.82638400 0.45809424
0.59844900 0.78196556 0.56026595
0.56438703 0.75193214 0.47246976
0.64734754 0.75204000 0.29279559
0.69221205 0.80379433 0.50322317
0.64840370 0.41721230 0.34015508
0.67675092 0.40089080 0.49173987
0.53001906 0.28944679 0.39964342
0.56359418 0.36449816 0.28627860
0.52937322 0.41495397 0.56900003
0.54993205 0.29684229 0.57239325
0.60810159 0.43481881 0.66361861
0.62938449 0.35649363 0.66157477
0.63050849 0.26894049 0.28352299
0.61519854 0.21938575 0.36724468
position of ions in cartesian coordinates (Angst):
6.43049520 10.54034560 4.85510265
7.98470850 7.92460580 4.14981975
4.08500280 9.11048020 3.38513655
19.55979450 12.81687400 7.32233610
16.73952000 11.62766120 7.63713045
17.89785510 15.51793040 7.31126295
8.03580450 9.78708900 4.23613395
5.02828140 10.70669900 3.65081760
10.74750900 10.78514620 5.37513465
13.31986230 9.45468580 5.21400495
11.19901500 8.42565140 7.24541640
18.34299930 11.53214420 6.71324100
19.35818730 14.54156300 6.63567000
19.13004300 8.44423900 6.55308285
17.14870500 6.42215140 5.48819490
17.00322660 7.33033000 8.40410250
8.41761930 10.40393740 2.75008170
9.20256960 10.23933200 5.32069890
5.75030790 11.24234140 2.24090535
3.96275760 11.91109900 4.08910200
17.99816940 11.71035520 5.09473890
18.91365540 10.01652620 6.98003625
19.19680110 14.30464920 4.98250320
20.75717670 15.42206020 6.84414225
11.76092370 9.48647580 5.95881555
10.33874610 9.19316400 8.52869085
13.72860900 11.12355400 5.08275255
17.74881630 7.42654880 6.82857570
18.06521580 7.70822160 9.71372025
18.18543420 5.16363340 4.90966230
6.08662560 9.97729180 5.73897795
6.67700430 11.55596960 5.21042925
7.67446770 10.85364480 2.30306520
7.82023890 7.45736720 5.13222765
8.93253300 7.53770600 3.74547105
7.18112430 7.59432660 3.47230710
3.28944810 9.24248940 2.63610975
3.61500840 8.76816180 4.32084075
4.74287130 8.30125660 3.03490515
5.18200830 11.70110340 1.59576945
3.11231820 11.64072980 4.47360045
11.23082790 11.18703220 4.02984150
10.76053890 11.95142260 6.31500810
14.20221750 8.60666580 6.07513230
13.39441200 8.88175440 3.82967625
10.25593890 7.42130400 6.67877505
12.39906810 7.75983160 7.83269355
9.39408810 9.52166620 8.36755950
10.81088250 9.81178420 9.18744735
14.63957700 11.31795140 4.68899445
13.60208490 11.66274960 5.93143245
19.39084350 12.84634800 8.41273425
20.61351420 12.52331220 7.16493645
18.41831070 12.48677800 4.66737495
16.82893020 11.61018800 8.72774220
16.21486080 10.71688640 7.30308615
16.14879150 12.49886060 7.33967055
17.86413030 16.52768000 6.87141360
17.95347000 15.63931120 8.40398925
16.93161090 15.03864280 7.08704640
19.42042620 15.04080000 4.39193385
20.76636150 16.07588660 7.54834755
19.45211100 8.34424600 5.10232620
20.30252760 8.01781600 7.37609805
15.90057180 5.78893580 5.99465130
16.90782540 7.28996320 4.29417900
15.88119660 8.29907940 8.53500045
16.49796150 5.93684580 8.58589875
18.24304770 8.69637620 9.95427915
18.88153470 7.12987260 9.92362155
18.91525470 5.37880980 4.25284485
18.45595620 4.38771500 5.50867020
--------------------------------------------------------------------------------------------------------
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 563030. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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 2400
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448322E+04 (-0.4422734E+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 = 14577.80764953
-Hartree energ DENC = -20093.80344953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00128210
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03807052
eigenvalues EBANDS = -1105.57128499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.32221981 eV
energy without entropy = 1448.28414930 energy(sigma->0) = 1448.30952964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217898E+04 (-0.1140875E+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 = 14577.80764953
-Hartree energ DENC = -20093.80344953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00128210
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05958604
eigenvalues EBANDS = -2323.49113185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.42388847 eV
energy without entropy = 230.36430243 energy(sigma->0) = 230.40402646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5948638E+03 (-0.5917015E+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 = 14577.80764953
-Hartree energ DENC = -20093.80344953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00128210
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02726690
eigenvalues EBANDS = -2918.32260138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.43990019 eV
energy without entropy = -364.46716709 energy(sigma->0) = -364.44898916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6888880E+02 (-0.6863597E+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 = 14577.80764953
-Hartree energ DENC = -20093.80344953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00128210
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02873000
eigenvalues EBANDS = -2987.21286435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.32870007 eV
energy without entropy = -433.35743007 energy(sigma->0) = -433.33827673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1557029E+01 (-0.1554242E+01)
number of electron 184.0000134 magnetization
augmentation part 8.2906688 magnetization
Broyden mixing:
rms(total) = 0.42708E+01 rms(broyden)= 0.42684E+01
rms(prec ) = 0.44310E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20093.80344953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00128210
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02920826
eigenvalues EBANDS = -2988.77037147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.88572893 eV
energy without entropy = -434.91493719 energy(sigma->0) = -434.89546501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4605576E+02 (-0.1497112E+02)
number of electron 184.0000117 magnetization
augmentation part 6.3886232 magnetization
Broyden mixing:
rms(total) = 0.20875E+01 rms(broyden)= 0.20868E+01
rms(prec ) = 0.21258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20523.17208907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.33581620
PAW double counting = 10140.56396822 -9995.08340316
entropy T*S EENTRO = 0.04390127
eigenvalues EBANDS = -2533.56752023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.82997163 eV
energy without entropy = -388.87387291 energy(sigma->0) = -388.84460539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3466936E+01 (-0.1297106E+01)
number of electron 184.0000117 magnetization
augmentation part 6.0992223 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
1.2855 1.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20665.84339411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52561042
PAW double counting = 15058.92801462 -14914.16414333
entropy T*S EENTRO = 0.02789116
eigenvalues EBANDS = -2394.88636973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.36303584 eV
energy without entropy = -385.39092700 energy(sigma->0) = -385.37233289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1463452E+01 (-0.2254900E+00)
number of electron 184.0000116 magnetization
augmentation part 6.1906420 magnetization
Broyden mixing:
rms(total) = 0.43762E+00 rms(broyden)= 0.43754E+00
rms(prec ) = 0.45758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
2.2448 1.0687 1.0687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20739.46440061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.51979583
PAW double counting = 17282.07359779 -17137.52592864
entropy T*S EENTRO = 0.04420555
eigenvalues EBANDS = -2323.59620865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89958359 eV
energy without entropy = -383.94378914 energy(sigma->0) = -383.91431877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5496521E+00 (-0.1482800E+00)
number of electron 184.0000116 magnetization
augmentation part 6.1738233 magnetization
Broyden mixing:
rms(total) = 0.13122E+00 rms(broyden)= 0.13105E+00
rms(prec ) = 0.14981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
2.3082 1.0531 1.0531 0.8111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20821.46251475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57856595
PAW double counting = 18936.49280533 -18792.23958124
entropy T*S EENTRO = 0.04116838
eigenvalues EBANDS = -2244.80973033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34993152 eV
energy without entropy = -383.39109991 energy(sigma->0) = -383.36365432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6862871E-01 (-0.2764718E-01)
number of electron 184.0000115 magnetization
augmentation part 6.1550901 magnetization
Broyden mixing:
rms(total) = 0.95087E-01 rms(broyden)= 0.94981E-01
rms(prec ) = 0.11139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
2.2870 1.1938 0.8303 0.8490 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20840.74339087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17926054
PAW double counting = 19059.43195174 -18915.16909072
entropy T*S EENTRO = 0.03717335
eigenvalues EBANDS = -2226.06656198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28130281 eV
energy without entropy = -383.31847616 energy(sigma->0) = -383.29369393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2799100E-01 (-0.5910173E-02)
number of electron 184.0000116 magnetization
augmentation part 6.1561038 magnetization
Broyden mixing:
rms(total) = 0.71844E-01 rms(broyden)= 0.71773E-01
rms(prec ) = 0.88629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
2.2802 1.0453 1.0453 1.2775 0.9325 0.5141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20850.73919763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34131113
PAW double counting = 19056.60721218 -18912.30258666
entropy T*S EENTRO = 0.05277530
eigenvalues EBANDS = -2216.26218126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25331181 eV
energy without entropy = -383.30608711 energy(sigma->0) = -383.27090358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2202201E-01 (-0.8837936E-02)
number of electron 184.0000115 magnetization
augmentation part 6.1543306 magnetization
Broyden mixing:
rms(total) = 0.68100E-01 rms(broyden)= 0.67957E-01
rms(prec ) = 0.82719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
2.0728 2.0728 1.1102 1.1102 0.7735 0.7735 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20863.10143916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56736719
PAW double counting = 19061.45953824 -18917.11729066
entropy T*S EENTRO = 0.05011013
eigenvalues EBANDS = -2204.13893067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23128980 eV
energy without entropy = -383.28139993 energy(sigma->0) = -383.24799318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1135487E-01 (-0.5988551E-02)
number of electron 184.0000115 magnetization
augmentation part 6.1512682 magnetization
Broyden mixing:
rms(total) = 0.10739E+00 rms(broyden)= 0.10713E+00
rms(prec ) = 0.11987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
2.1608 2.1608 1.0715 1.0715 0.7813 0.7813 0.4282 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20879.80491074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83332203
PAW double counting = 19044.63961748 -18900.24878898
entropy T*S EENTRO = 0.05172357
eigenvalues EBANDS = -2187.74025342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21993493 eV
energy without entropy = -383.27165850 energy(sigma->0) = -383.23717612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1260682E-01 (-0.1416793E-01)
number of electron 184.0000116 magnetization
augmentation part 6.1513475 magnetization
Broyden mixing:
rms(total) = 0.44744E-01 rms(broyden)= 0.44311E-01
rms(prec ) = 0.55872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1022
2.3483 2.3483 1.0913 1.0913 0.8232 0.8232 0.7809 0.3068 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20883.48825507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89166407
PAW double counting = 19040.11589178 -18895.71896651
entropy T*S EENTRO = 0.05445909
eigenvalues EBANDS = -2184.11147659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20732811 eV
energy without entropy = -383.26178720 energy(sigma->0) = -383.22548114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2976254E-02 (-0.1082947E-02)
number of electron 184.0000116 magnetization
augmentation part 6.1489105 magnetization
Broyden mixing:
rms(total) = 0.23484E-01 rms(broyden)= 0.23410E-01
rms(prec ) = 0.33223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
2.8205 2.6480 1.1205 1.1205 0.8857 0.8857 0.8972 0.8290 0.3019 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20895.82261087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07346548
PAW double counting = 19026.65419170 -18882.23573824
entropy T*S EENTRO = 0.04928245
eigenvalues EBANDS = -2171.97229750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20435186 eV
energy without entropy = -383.25363431 energy(sigma->0) = -383.22077934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2805478E-02 (-0.8965637E-03)
number of electron 184.0000115 magnetization
augmentation part 6.1469229 magnetization
Broyden mixing:
rms(total) = 0.16486E-01 rms(broyden)= 0.16479E-01
rms(prec ) = 0.22782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
3.3234 2.5113 1.2076 1.2076 0.9396 0.9396 0.9470 0.8083 0.8083 0.3024
0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20910.81990091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27048414
PAW double counting = 19006.25182677 -18861.81204724
entropy T*S EENTRO = 0.04950480
eigenvalues EBANDS = -2157.19638002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20715734 eV
energy without entropy = -383.25666213 energy(sigma->0) = -383.22365894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8179534E-02 (-0.3467622E-03)
number of electron 184.0000115 magnetization
augmentation part 6.1468267 magnetization
Broyden mixing:
rms(total) = 0.12629E-01 rms(broyden)= 0.12626E-01
rms(prec ) = 0.17011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
3.8830 2.4748 1.4136 1.4136 1.0596 1.0596 0.9967 0.8519 0.8519 0.6820
0.3023 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20918.61258077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33270882
PAW double counting = 18991.65373651 -18847.20710438
entropy T*S EENTRO = 0.04977207
eigenvalues EBANDS = -2149.48122425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21533687 eV
energy without entropy = -383.26510894 energy(sigma->0) = -383.23192756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1218454E-01 (-0.2129555E-03)
number of electron 184.0000115 magnetization
augmentation part 6.1466405 magnetization
Broyden mixing:
rms(total) = 0.73342E-02 rms(broyden)= 0.73229E-02
rms(prec ) = 0.99952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
5.1034 2.4595 2.4595 1.1494 1.1494 1.0032 1.0032 0.8259 0.8259 0.9054
0.6759 0.3023 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20927.04795031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37993200
PAW double counting = 18980.67918953 -18836.22755088
entropy T*S EENTRO = 0.04974716
eigenvalues EBANDS = -2141.11024404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22752141 eV
energy without entropy = -383.27726857 energy(sigma->0) = -383.24410380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8734979E-02 (-0.1566893E-03)
number of electron 184.0000116 magnetization
augmentation part 6.1467510 magnetization
Broyden mixing:
rms(total) = 0.66792E-02 rms(broyden)= 0.66500E-02
rms(prec ) = 0.78944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
5.3221 2.4683 2.4683 1.1825 1.1825 1.1129 0.9782 0.9782 0.7924 0.7924
0.8470 0.6444 0.3023 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20932.32551147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40701955
PAW double counting = 18978.02356864 -18833.57214898
entropy T*S EENTRO = 0.05071828
eigenvalues EBANDS = -2135.86925754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23625639 eV
energy without entropy = -383.28697467 energy(sigma->0) = -383.25316248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5074207E-02 (-0.6057287E-04)
number of electron 184.0000115 magnetization
augmentation part 6.1465206 magnetization
Broyden mixing:
rms(total) = 0.54760E-02 rms(broyden)= 0.54718E-02
rms(prec ) = 0.63473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
5.6911 2.5954 2.5954 1.4026 1.4026 1.1123 1.0132 1.0132 0.8920 0.8920
0.7215 0.7215 0.6563 0.3023 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20933.28601291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40277348
PAW double counting = 18980.68404427 -18836.23269537
entropy T*S EENTRO = 0.05036105
eigenvalues EBANDS = -2134.90915625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24133060 eV
energy without entropy = -383.29169165 energy(sigma->0) = -383.25811761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5695090E-02 (-0.2928705E-04)
number of electron 184.0000116 magnetization
augmentation part 6.1463627 magnetization
Broyden mixing:
rms(total) = 0.52441E-02 rms(broyden)= 0.52393E-02
rms(prec ) = 0.60380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
6.5147 3.0236 2.4034 1.4974 1.4974 1.2640 0.9740 0.9740 0.8826 0.8826
0.8870 0.7967 0.7967 0.6058 0.3023 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20934.49736552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40197641
PAW double counting = 18987.62850102 -18843.17773822
entropy T*S EENTRO = 0.05076851
eigenvalues EBANDS = -2133.70252302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24702569 eV
energy without entropy = -383.29779420 energy(sigma->0) = -383.26394852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3627365E-02 (-0.1915023E-04)
number of electron 184.0000115 magnetization
augmentation part 6.1461296 magnetization
Broyden mixing:
rms(total) = 0.17945E-02 rms(broyden)= 0.17690E-02
rms(prec ) = 0.22688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5639
7.4003 3.3709 2.3282 2.3282 1.2945 1.2945 1.0306 1.0306 0.9620 0.9620
0.8968 0.8968 0.7937 0.7937 0.5996 0.3023 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20935.23948937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39616835
PAW double counting = 18989.55369471 -18845.10187246
entropy T*S EENTRO = 0.05017904
eigenvalues EBANDS = -2132.95868845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25065305 eV
energy without entropy = -383.30083209 energy(sigma->0) = -383.26737940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3114414E-02 (-0.1806478E-04)
number of electron 184.0000115 magnetization
augmentation part 6.1463480 magnetization
Broyden mixing:
rms(total) = 0.14178E-02 rms(broyden)= 0.14156E-02
rms(prec ) = 0.16807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5740
7.5096 3.8199 2.3630 2.3630 1.3576 1.3576 1.0173 1.0173 1.0687 1.0687
0.8616 0.8616 0.8841 0.7898 0.7898 0.3023 0.3023 0.5982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20935.56435957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38850594
PAW double counting = 18989.96420002 -18845.51140377
entropy T*S EENTRO = 0.05023227
eigenvalues EBANDS = -2132.63029750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25376747 eV
energy without entropy = -383.30399974 energy(sigma->0) = -383.27051156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1201317E-02 (-0.4630602E-05)
number of electron 184.0000115 magnetization
augmentation part 6.1462457 magnetization
Broyden mixing:
rms(total) = 0.68857E-03 rms(broyden)= 0.68551E-03
rms(prec ) = 0.88377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
7.8695 4.3070 2.5297 2.5297 1.5244 1.5244 1.0679 1.0679 1.1342 1.1342
0.3023 0.3023 0.8926 0.8926 0.8066 0.8066 0.8494 0.8494 0.5922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20935.68447486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38815966
PAW double counting = 18991.26180457 -18846.80959982
entropy T*S EENTRO = 0.05029584
eigenvalues EBANDS = -2132.51050929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25496878 eV
energy without entropy = -383.30526462 energy(sigma->0) = -383.27173406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8796566E-03 (-0.4001654E-05)
number of electron 184.0000115 magnetization
augmentation part 6.1461492 magnetization
Broyden mixing:
rms(total) = 0.61201E-03 rms(broyden)= 0.61148E-03
rms(prec ) = 0.71699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
8.1000 4.7265 2.5655 2.5655 1.5127 1.5127 1.2021 1.2021 1.0478 1.0478
0.3023 0.3023 1.0452 0.8720 0.8720 0.8232 0.8232 0.7512 0.7512 0.5971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20935.73967764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38669511
PAW double counting = 18991.01905797 -18846.56705015
entropy T*S EENTRO = 0.05027772
eigenvalues EBANDS = -2132.45450657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25584844 eV
energy without entropy = -383.30612616 energy(sigma->0) = -383.27260768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2742898E-03 (-0.6157530E-06)
number of electron 184.0000115 magnetization
augmentation part 6.1461497 magnetization
Broyden mixing:
rms(total) = 0.39465E-03 rms(broyden)= 0.39415E-03
rms(prec ) = 0.47052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6550
8.2456 5.1137 2.6713 2.6713 1.9942 1.1064 1.1064 1.1679 1.1679 1.0966
1.0966 0.9659 0.9659 0.3023 0.3023 0.8623 0.8623 0.8945 0.7828 0.7828
0.5960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20935.76627182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38635812
PAW double counting = 18990.74711643 -18846.29516503
entropy T*S EENTRO = 0.05028484
eigenvalues EBANDS = -2132.42780039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25612273 eV
energy without entropy = -383.30640757 energy(sigma->0) = -383.27288434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1955212E-03 (-0.7462994E-06)
number of electron 184.0000115 magnetization
augmentation part 6.1462020 magnetization
Broyden mixing:
rms(total) = 0.31222E-03 rms(broyden)= 0.31189E-03
rms(prec ) = 0.36886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6769
8.2575 5.4778 2.7707 2.6359 2.0815 1.4356 1.4356 1.2360 1.2360 1.0974
1.0974 0.3023 0.3023 0.9380 0.9380 0.8675 0.8675 0.8643 0.8643 0.7950
0.7950 0.5955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20935.77565546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38574557
PAW double counting = 18989.97922063 -18845.52717293
entropy T*S EENTRO = 0.05029788
eigenvalues EBANDS = -2132.41810907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25631825 eV
energy without entropy = -383.30661613 energy(sigma->0) = -383.27308421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1212650E-03 (-0.4097022E-06)
number of electron 184.0000115 magnetization
augmentation part 6.1462092 magnetization
Broyden mixing:
rms(total) = 0.24995E-03 rms(broyden)= 0.24939E-03
rms(prec ) = 0.28180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
8.4420 5.7455 3.1862 2.5880 2.1912 1.9000 1.2941 1.0525 1.0525 1.1709
1.1709 1.0129 1.0129 0.3023 0.3023 0.8789 0.8789 0.9122 0.9122 0.8078
0.8078 0.8264 0.5959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20935.80079939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38600578
PAW double counting = 18989.85503666 -18845.40294999
entropy T*S EENTRO = 0.05027648
eigenvalues EBANDS = -2132.39336418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25643951 eV
energy without entropy = -383.30671600 energy(sigma->0) = -383.27319834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6496102E-04 (-0.2327591E-06)
number of electron 184.0000115 magnetization
augmentation part 6.1462082 magnetization
Broyden mixing:
rms(total) = 0.26709E-03 rms(broyden)= 0.26681E-03
rms(prec ) = 0.29531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7227
8.6540 5.9217 3.5843 2.3736 2.3736 2.2075 1.2142 1.2142 1.2860 1.2860
0.3023 0.3023 1.0043 1.0043 1.0048 1.0048 0.8732 0.8732 0.9176 0.8645
0.8645 0.8094 0.8094 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20935.81819309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38607133
PAW double counting = 18989.83799580 -18845.38592348
entropy T*S EENTRO = 0.05026838
eigenvalues EBANDS = -2132.37607854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25650448 eV
energy without entropy = -383.30677285 energy(sigma->0) = -383.27326060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2868688E-04 (-0.1955404E-06)
number of electron 184.0000115 magnetization
augmentation part 6.1461957 magnetization
Broyden mixing:
rms(total) = 0.14859E-03 rms(broyden)= 0.14838E-03
rms(prec ) = 0.16450E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
8.7206 6.1208 3.7535 2.4113 2.4113 2.1673 1.1702 1.1702 1.2237 1.2237
1.1853 1.1853 1.0381 1.0381 0.3023 0.3023 0.9449 0.9449 0.8699 0.8699
0.8460 0.8460 0.7935 0.7935 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20935.82899553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38625508
PAW double counting = 18989.97710599 -18845.52509222
entropy T*S EENTRO = 0.05027800
eigenvalues EBANDS = -2132.36543961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25653316 eV
energy without entropy = -383.30681117 energy(sigma->0) = -383.27329250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1164624E-04 (-0.6991706E-07)
number of electron 184.0000115 magnetization
augmentation part 6.1461898 magnetization
Broyden mixing:
rms(total) = 0.85127E-04 rms(broyden)= 0.84553E-04
rms(prec ) = 0.95820E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
8.7457 6.3176 3.9004 2.5073 2.5073 1.6254 1.6254 1.1269 1.1269 1.3923
0.3023 0.3023 1.1442 1.1442 1.0855 1.0855 0.9876 0.9876 0.8771 0.8771
0.8407 0.8528 0.8528 0.8098 0.8098 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20935.83142507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38626880
PAW double counting = 18989.95876189 -18845.50673897
entropy T*S EENTRO = 0.05028723
eigenvalues EBANDS = -2132.36305381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25654481 eV
energy without entropy = -383.30683204 energy(sigma->0) = -383.27330722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7544135E-05 (-0.3073125E-07)
number of electron 184.0000115 magnetization
augmentation part 6.1461898 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.80764953
-Hartree energ DENC = -20935.83275014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38626331
PAW double counting = 18989.96749433 -18845.51547174
entropy T*S EENTRO = 0.05029020
eigenvalues EBANDS = -2132.36173345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25655235 eV
energy without entropy = -383.30684255 energy(sigma->0) = -383.27331575
--------------------------------------------------------------------------------------------------------
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 -57.5385 2 -57.4295 3 -57.9485 4 -57.6949 5 -57.4625
6 -58.0262 7 -93.0530 8 -93.4742 9 -92.9982 10 -92.7434
11 -92.7911 12 -93.1316 13 -93.6175 14 -93.1255 15 -92.8900
16 -92.7707 17 -79.3921 18 -79.6981 19 -80.4159 20 -80.2162
21 -79.5307 22 -79.8066 23 -80.4559 24 -80.3074 25 -71.9676
26 -72.2241 27 -72.2054 28 -71.9470 29 -72.2018 30 -72.3094
31 -41.6923 32 -41.5920 33 -43.4857 34 -41.2195 35 -41.1810
36 -41.2777 37 -41.7517 38 -41.7872 39 -41.7182 40 -44.6924
41 -44.6352 42 -39.6764 43 -39.7802 44 -39.6474 45 -39.7482
46 -39.7087 47 -39.7942 48 -42.9578 49 -42.9126 50 -42.9316
51 -43.0160 52 -41.8284 53 -41.6979 54 -43.5750 55 -41.4061
56 -41.2679 57 -41.4047 58 -41.7987 59 -41.8284 60 -41.7531
61 -44.7918 62 -44.8507 63 -39.9404 64 -39.7573 65 -39.9257
66 -39.8338 67 -39.7235 68 -39.7842 69 -42.7832 70 -42.8840
71 -43.1502 72 -43.0445
E-fermi : -5.1900 XC(G=0): -1.0312 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0461 2.00000
2 -24.9750 2.00000
3 -24.5389 2.00000
4 -24.4192 2.00000
5 -24.1522 2.00000
6 -24.0854 2.00000
7 -23.6459 2.00000
8 -23.5690 2.00000
9 -20.6658 2.00000
10 -20.5153 2.00000
11 -20.3580 2.00000
12 -20.2887 2.00000
13 -19.5375 2.00000
14 -19.5249 2.00000
15 -17.2940 2.00000
16 -17.2175 2.00000
17 -16.8222 2.00000
18 -16.6999 2.00000
19 -16.3852 2.00000
20 -16.2793 2.00000
21 -13.7125 2.00000
22 -13.5660 2.00000
23 -13.3994 2.00000
24 -13.1913 2.00000
25 -12.8481 2.00000
26 -12.7462 2.00000
27 -12.5562 2.00000
28 -12.4711 2.00000
29 -12.2933 2.00000
30 -12.1249 2.00000
31 -11.7294 2.00000
32 -11.6129 2.00000
33 -11.4751 2.00000
34 -11.3534 2.00000
35 -11.2916 2.00000
36 -11.2698 2.00000
37 -10.5390 2.00000
38 -10.5237 2.00000
39 -10.2635 2.00000
40 -10.1766 2.00000
41 -10.0022 2.00000
42 -9.9234 2.00000
43 -9.8269 2.00000
44 -9.7698 2.00000
45 -9.6638 2.00000
46 -9.6016 2.00000
47 -9.5532 2.00000
48 -9.4834 2.00000
49 -9.4005 2.00000
50 -9.3322 2.00000
51 -9.2895 2.00000
52 -9.1725 2.00000
53 -9.1169 2.00000
54 -9.0678 2.00000
55 -9.0361 2.00000
56 -8.9383 2.00000
57 -8.7706 2.00000
58 -8.7151 2.00000
59 -8.6483 2.00000
60 -8.6147 2.00000
61 -8.5070 2.00000
62 -8.4128 2.00000
63 -8.2195 2.00000
64 -8.1903 2.00000
65 -8.1175 2.00000
66 -8.0554 2.00000
67 -7.9171 2.00000
68 -7.8906 2.00000
69 -7.8626 2.00000
70 -7.7836 2.00000
71 -7.5521 2.00000
72 -7.5387 2.00000
73 -7.4471 2.00000
74 -7.3612 2.00000
75 -7.1864 2.00000
76 -7.1661 2.00000
77 -7.1250 2.00000
78 -7.0226 2.00000
79 -6.8736 2.00000
80 -6.8361 2.00000
81 -6.7648 2.00000
82 -6.7002 2.00000
83 -6.6392 2.00000
84 -6.5599 2.00000
85 -6.0944 2.00000
86 -6.0045 2.00000
87 -5.9413 2.00000
88 -5.8062 2.00012
89 -5.4500 2.06934
90 -5.3738 2.02910
91 -5.3627 2.00925
92 -5.3225 1.89220
93 -0.8205 -0.00000
94 -0.7596 -0.00000
95 -0.3872 -0.00000
96 -0.3121 -0.00000
97 -0.2012 -0.00000
98 -0.1075 -0.00000
99 -0.0509 -0.00000
100 -0.0368 -0.00000
101 0.1520 0.00000
102 0.2375 0.00000
103 0.2550 0.00000
104 0.3274 0.00000
105 0.3887 0.00000
106 0.4023 0.00000
107 0.5175 0.00000
108 0.5282 0.00000
109 0.5488 0.00000
110 0.6001 0.00000
111 0.6260 0.00000
112 0.6775 0.00000
113 0.6895 0.00000
114 0.7043 0.00000
115 0.7515 0.00000
116 0.7892 0.00000
117 0.8015 0.00000
118 0.8249 0.00000
119 0.8496 0.00000
120 0.8702 0.00000
121 0.9034 0.00000
122 0.9191 0.00000
123 0.9593 0.00000
124 1.0430 0.00000
125 1.0603 0.00000
126 1.0767 0.00000
127 1.0954 0.00000
128 1.1134 0.00000
129 1.1484 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.995 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.005 8.441 -0.003 0.005 -18.651 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.003 0.004 0.005 -0.002 8.429 -0.010 0.003 -18.629
total augmentation occupancy for first ion, spin component: 1
7.299 -3.100 0.099 0.198 -0.033 0.015 0.031 -0.005
-3.100 1.344 -0.074 -0.157 0.033 -0.008 -0.017 0.003
0.099 -0.074 1.593 -0.000 -0.007 0.138 -0.003 0.005
0.198 -0.157 -0.000 1.590 0.004 -0.003 0.132 -0.002
-0.033 0.033 -0.007 0.004 1.612 0.005 -0.002 0.125
0.015 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.005 0.003 0.005 -0.002 0.125 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 4845.68323 4164.73137 5567.38043 621.41048 -476.31379 1251.05993
Hartree 6823.68667 6286.86464 7825.28094 545.60906 -409.64932 1232.93858
E(xc) -723.96216 -724.31088 -724.17941 0.17559 -0.27261 -0.15317
Local -13654.45853-12441.71346-15365.48789 -1163.96211 866.85066 -2491.23585
n-local -65.32890 -61.99792 -64.58061 -0.71732 0.42646 -2.29185
augment 10.80358 10.24475 9.98873 -0.27873 1.37920 0.08064
Kinetic 2743.76941 2742.20452 2727.54129 -1.64382 16.82218 8.80586
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0439478 -11.2142234 -11.2937760 0.5931511 -0.7572237 -0.7958574
in kB -1.2539615 -1.9963527 -2.0105146 0.1055926 -0.1348007 -0.1416783
external PRESSURE = -1.7536096 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.730E+02 -.609E+02 -.113E+03 -.702E+02 0.610E+02 0.112E+03 -.287E+01 -.295E+00 0.975E+00 -.239E-03 0.155E-03 -.555E-04
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0.866E+02 -.192E+02 -.269E+02 -.937E+02 0.216E+02 0.257E+02 0.684E+01 -.229E+01 0.111E+01 0.337E-03 -.107E-03 0.248E-04
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0.708E+01 -.129E+02 -.848E+02 -.667E+01 0.127E+02 0.903E+02 -.391E+00 0.895E-01 -.544E+01 -.664E-04 0.630E-04 0.278E-04
0.402E+02 0.311E+02 -.564E+01 -.430E+02 -.355E+02 0.421E+01 0.255E+01 0.444E+01 0.162E+01 -.980E-04 0.229E-04 -.343E-04
0.471E+02 -.599E+02 -.685E+01 -.502E+02 0.643E+02 0.536E+01 0.297E+01 -.431E+01 0.149E+01 -.734E-04 0.260E-04 -.372E-05
0.118E+02 -.818E+02 0.141E+02 -.120E+02 0.867E+02 -.162E+02 0.230E+00 -.492E+01 0.212E+01 -.236E-04 -.482E-04 0.248E-04
0.438E+01 -.361E+02 -.731E+02 -.416E+01 0.367E+02 0.785E+02 -.195E+00 -.614E+00 -.533E+01 -.226E-04 -.158E-04 0.453E-04
0.621E+02 -.147E+02 0.371E-01 -.668E+02 0.124E+02 -.114E+01 0.475E+01 0.229E+01 0.108E+01 -.258E-04 -.173E-04 0.155E-04
-.338E+02 -.871E+02 0.890E+02 0.357E+02 0.933E+02 -.942E+02 -.190E+01 -.617E+01 0.523E+01 -.562E-05 -.289E-04 -.536E-04
-.372E+02 -.880E+02 -.751E+02 0.375E+02 0.942E+02 0.816E+02 -.327E+00 -.588E+01 -.621E+01 -.100E-04 -.644E-04 -.152E-04
-.463E+02 0.149E+02 0.522E+02 0.470E+02 -.151E+02 -.553E+02 -.685E+00 0.157E+00 0.302E+01 0.219E-04 0.153E-04 -.550E-04
-.716E+02 0.270E+02 -.189E+02 0.740E+02 -.279E+02 0.205E+02 -.241E+01 0.848E+00 -.170E+01 0.808E-04 0.617E-05 -.105E-03
0.362E+02 0.446E+02 -.140E+00 -.389E+02 -.459E+02 0.117E+01 0.264E+01 0.134E+01 -.102E+01 -.826E-04 -.504E-05 -.397E-04
0.554E+01 0.121E+01 0.525E+02 -.606E+01 0.521E+00 -.549E+02 0.518E+00 -.178E+01 0.246E+01 -.507E-04 0.173E-04 -.358E-04
0.356E+02 -.196E+01 -.288E+02 -.381E+02 0.401E+01 0.290E+02 0.236E+01 -.199E+01 -.287E+00 -.221E-03 0.614E-04 -.111E-03
0.172E+02 0.580E+02 -.251E+02 -.182E+02 -.608E+02 0.255E+02 0.108E+01 0.285E+01 -.412E+00 -.135E-03 -.111E-03 -.118E-03
-.272E+02 -.561E+02 -.560E+02 0.282E+02 0.620E+02 0.576E+02 -.111E+01 -.655E+01 -.167E+01 0.838E-04 0.535E-03 0.106E-03
-.761E+02 0.570E+02 -.455E+02 0.815E+02 -.609E+02 0.470E+02 -.559E+01 0.404E+01 -.153E+01 0.435E-03 -.293E-03 0.692E-04
-.712E+02 0.117E+02 0.656E+02 0.769E+02 -.100E+02 -.710E+02 -.536E+01 -.157E+01 0.497E+01 0.160E-04 0.337E-04 -.174E-04
-.341E+02 0.845E+02 -.315E+02 0.359E+02 -.901E+02 0.357E+02 -.184E+01 0.554E+01 -.419E+01 -.104E-04 0.269E-05 0.473E-05
-----------------------------------------------------------------------------------------------
0.303E+02 -.540E+02 -.344E+02 0.234E-12 0.114E-12 0.547E-12 -.303E+02 0.539E+02 0.344E+02 -.744E-03 -.709E-03 -.229E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43050 10.54035 4.85510 -0.054594 -0.020222 0.002363
7.98471 7.92461 4.14982 -0.027932 -0.051294 -0.021028
4.08500 9.11048 3.38514 -0.028631 0.014106 -0.000888
19.55979 12.81687 7.32234 -0.041935 0.124684 0.041517
16.73952 11.62766 7.63713 -0.088474 -0.204456 -0.207151
17.89786 15.51793 7.31126 0.024704 -0.038498 -0.003860
8.03580 9.78709 4.23613 0.031877 0.038168 0.075724
5.02828 10.70670 3.65082 -0.026666 -0.057171 0.059398
10.74751 10.78515 5.37513 0.049295 0.023205 -0.035052
13.31986 9.45469 5.21400 0.197559 -0.293694 0.117903
11.19901 8.42565 7.24542 0.036455 0.005547 -0.016184
18.34300 11.53214 6.71324 -0.128864 0.047039 -0.314468
19.35819 14.54156 6.63567 -0.071910 -0.013042 -0.085935
19.13004 8.44424 6.55308 0.126399 -0.026980 0.180569
17.14871 6.42215 5.48819 0.226046 0.255500 0.102705
17.00323 7.33033 8.40410 0.072008 -0.008057 0.393125
8.41762 10.40394 2.75008 0.085637 -0.030176 0.070572
9.20257 10.23933 5.32070 -0.323312 -0.097999 -0.064448
5.75031 11.24234 2.24091 -0.095442 0.127007 -0.191379
3.96276 11.91110 4.08910 -0.161919 -0.016712 0.037229
17.99817 11.71036 5.09474 0.175521 0.043514 0.071841
18.91366 10.01653 6.98004 0.113317 -0.094635 0.003632
19.19680 14.30465 4.98250 0.071462 -0.025171 0.079376
20.75718 15.42206 6.84414 -0.011141 -0.224657 -0.322186
11.76092 9.48648 5.95882 -0.241907 -0.061593 0.083848
10.33875 9.19316 8.52869 0.193295 0.052692 0.067704
13.72861 11.12355 5.08275 0.179528 -0.131186 -0.022919
17.74882 7.42655 6.82858 -0.046447 -0.182997 -0.536258
18.06522 7.70822 9.71372 0.167918 0.450236 0.132823
18.18543 5.16363 4.90966 -0.438783 -0.030604 0.405774
6.08663 9.97729 5.73898 -0.015676 -0.011310 0.015778
6.67700 11.55597 5.21043 0.005331 0.019416 -0.005848
7.67447 10.85364 2.30307 -0.093796 0.045155 -0.063568
7.82024 7.45737 5.13223 0.007702 0.021979 0.002822
8.93253 7.53771 3.74547 0.004057 0.006472 0.012069
7.18112 7.59433 3.47231 0.014358 -0.011990 0.013843
3.28945 9.24249 2.63611 -0.017271 -0.015733 -0.010564
3.61501 8.76816 4.32084 -0.008898 -0.004587 -0.002033
4.74287 8.30126 3.03491 0.019490 0.019602 -0.006220
5.18201 11.70110 1.59577 0.123664 -0.093988 0.128973
3.11232 11.64073 4.47360 0.104190 0.043280 -0.051987
11.23083 11.18703 4.02984 -0.127403 0.015519 -0.041789
10.76054 11.95142 6.31501 0.024486 -0.054763 -0.038213
14.20222 8.60667 6.07513 0.058668 -0.059014 0.028493
13.39441 8.88175 3.82968 -0.108199 0.053500 0.046081
10.25594 7.42130 6.67878 -0.018904 -0.025187 -0.003976
12.39907 7.75983 7.83269 -0.014509 0.042293 -0.057320
9.39409 9.52167 8.36756 -0.213734 0.033461 -0.059717
10.81088 9.81178 9.18745 0.031167 -0.081526 -0.072173
14.63958 11.31795 4.68899 0.364785 0.318433 -0.275450
13.60208 11.66275 5.93143 0.087826 0.200354 0.262325
19.39084 12.84635 8.41273 0.142171 0.080021 0.058027
20.61351 12.52331 7.16494 -0.122739 -0.037129 -0.053165
18.41831 12.48678 4.66737 -0.060367 -0.042073 0.106173
16.82893 11.61019 8.72774 0.027104 -0.061731 0.121928
16.21486 10.71689 7.30309 -0.270344 0.089349 0.192440
16.14879 12.49886 7.33967 -0.135374 0.134190 -0.010357
17.86413 16.52768 6.87141 0.042895 -0.020666 -0.024313
17.95347 15.63931 8.40399 0.025466 -0.019098 0.030160
16.93161 15.03864 7.08705 0.080771 -0.053147 -0.014624
19.42043 15.04080 4.39193 -0.001646 0.030970 0.017687
20.76636 16.07589 7.54835 0.028669 0.319845 0.297406
19.45211 8.34425 5.10233 0.027193 -0.025785 -0.091920
20.30253 8.01782 7.37610 -0.035466 -0.079001 -0.071622
15.90057 5.78894 5.99465 -0.018695 0.003503 0.014529
16.90783 7.28996 4.29418 -0.003643 -0.049649 0.095849
15.88120 8.29908 8.53500 -0.062185 0.053765 -0.028188
16.49796 5.93685 8.58590 0.026469 0.003561 -0.032055
18.24305 8.69638 9.95428 -0.084223 -0.632229 -0.138744
18.88153 7.12987 9.92362 -0.163186 0.157212 -0.058056
18.91525 5.37881 4.25284 0.379186 0.129947 -0.355911
18.45596 4.38772 5.50867 -0.012453 -0.015775 0.018890
-----------------------------------------------------------------------------------
total drift: 0.005274 -0.030377 0.010245
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2565523531 eV
energy without entropy= -383.3068425543 energy(sigma->0) = -383.27331575
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.497 0.013 2.182
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.515 0.017 2.206
6 0.671 1.500 0.017 2.189
7 0.668 0.962 0.334 1.963
8 0.673 0.962 0.320 1.956
9 0.679 0.968 0.273 1.921
10 0.683 0.994 0.243 1.920
11 0.678 0.979 0.234 1.891
12 0.668 0.968 0.339 1.974
13 0.671 0.953 0.315 1.939
14 0.673 0.964 0.275 1.912
15 0.678 0.970 0.228 1.876
16 0.680 0.983 0.239 1.902
17 1.243 2.951 0.010 4.205
18 1.237 2.973 0.005 4.216
19 1.242 2.951 0.010 4.203
20 1.245 2.943 0.010 4.198
21 1.243 2.945 0.010 4.199
22 1.234 2.981 0.005 4.220
23 1.242 2.951 0.010 4.203
24 1.245 2.949 0.011 4.205
25 0.973 2.202 0.006 3.181
26 0.964 2.235 0.014 3.213
27 0.973 2.233 0.015 3.222
28 0.974 2.191 0.006 3.171
29 0.960 2.227 0.013 3.201
30 0.964 2.240 0.014 3.218
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 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 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.165
50 0.163 0.004 0.000 0.167
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.160 0.002 0.000 0.163
57 0.163 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.157 0.006 0.000 0.164
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.157 0.004 0.000 0.161
70 0.160 0.004 0.000 0.164
71 0.164 0.004 0.000 0.169
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.80 3.04 91.96
total amount of memory used by VASP MPI-rank0 563030. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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): 692.980
User time (sec): 619.328
System time (sec): 73.652
Elapsed time (sec): 695.143
Maximum memory used (kb): 1305184.
Average memory used (kb): N/A
Minor page faults: 400529
Major page faults: 0
Voluntary context switches: 13413