iterations/neb0_image05_iter56_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 09:47:03
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 1.85 7 1.89
2 0.266 0.396 0.276- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.136 0.456 0.225- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.651 0.640 0.488- 53 1.10 52 1.11 12 1.86 13 1.87
5 0.558 0.581 0.508- 56 1.09 55 1.10 57 1.13 12 1.85
6 0.597 0.776 0.488- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.268 0.490 0.283- 18 1.63 17 1.65 2 1.87 1 1.89
8 0.167 0.535 0.243- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.359 0.540 0.358- 42 1.47 43 1.50 18 1.66 25 1.75
10 0.445 0.473 0.350- 44 1.47 45 1.52 27 1.73 25 1.74
11 0.373 0.421 0.482- 46 1.48 47 1.50 26 1.73 25 1.74
12 0.611 0.577 0.446- 21 1.64 22 1.66 5 1.85 4 1.86
13 0.645 0.727 0.443- 24 1.67 23 1.68 4 1.87 6 1.88
14 0.638 0.422 0.436- 63 1.47 64 1.50 22 1.65 28 1.73
15 0.572 0.321 0.364- 66 1.46 65 1.49 30 1.72 28 1.81
16 0.567 0.366 0.561- 68 1.47 67 1.51 29 1.74 28 1.75
17 0.280 0.520 0.183- 33 0.98 7 1.65
18 0.307 0.512 0.354- 7 1.63 9 1.66
19 0.192 0.562 0.149- 40 0.97 8 1.68
20 0.132 0.596 0.272- 41 0.97 8 1.67
21 0.601 0.586 0.339- 54 0.97 12 1.64
22 0.630 0.501 0.466- 14 1.65 12 1.66
23 0.640 0.715 0.333- 61 0.97 13 1.68
24 0.692 0.770 0.457- 62 0.98 13 1.67
25 0.392 0.474 0.398- 11 1.74 10 1.74 9 1.75
26 0.345 0.460 0.569- 49 1.02 48 1.02 11 1.73
27 0.458 0.557 0.341- 51 1.00 50 1.02 10 1.73
28 0.592 0.372 0.456- 14 1.73 16 1.75 15 1.81
29 0.603 0.386 0.648- 69 0.99 70 0.99 16 1.74
30 0.606 0.258 0.328- 72 1.03 71 1.04 15 1.72
31 0.203 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.10
33 0.256 0.543 0.153- 17 0.98
34 0.261 0.373 0.342- 2 1.10
35 0.298 0.377 0.249- 2 1.10
36 0.239 0.380 0.231- 2 1.10
37 0.110 0.462 0.176- 3 1.10
38 0.120 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 0.375 0.559 0.269- 9 1.47
43 0.358 0.598 0.421- 9 1.50
44 0.473 0.430 0.405- 10 1.47
45 0.447 0.446 0.255- 10 1.52
46 0.342 0.372 0.445- 11 1.48
47 0.413 0.388 0.522- 11 1.50
48 0.313 0.476 0.558- 26 1.02
49 0.360 0.491 0.612- 26 1.02
50 0.489 0.566 0.313- 27 1.02
51 0.455 0.582 0.398- 27 1.00
52 0.646 0.642 0.561- 4 1.11
53 0.686 0.625 0.478- 4 1.10
54 0.614 0.624 0.311- 21 0.97
55 0.559 0.579 0.581- 5 1.10
56 0.541 0.537 0.483- 5 1.09
57 0.538 0.627 0.488- 5 1.13
58 0.596 0.826 0.458- 6 1.10
59 0.599 0.782 0.561- 6 1.10
60 0.564 0.752 0.473- 6 1.10
61 0.648 0.752 0.293- 23 0.97
62 0.692 0.804 0.504- 24 0.98
63 0.648 0.417 0.341- 14 1.47
64 0.677 0.401 0.492- 14 1.50
65 0.530 0.289 0.400- 15 1.49
66 0.564 0.364 0.287- 15 1.46
67 0.529 0.415 0.569- 16 1.51
68 0.550 0.297 0.573- 16 1.47
69 0.608 0.434 0.663- 29 0.99
70 0.629 0.357 0.661- 29 0.99
71 0.631 0.269 0.283- 30 1.04
72 0.616 0.219 0.368- 30 1.03
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.214150940 0.527079580 0.323529820
0.265944720 0.396360540 0.276216180
0.135958320 0.455525980 0.225453750
0.651379070 0.640338580 0.488174390
0.557856540 0.581069830 0.507865850
0.596661810 0.775896710 0.487709450
0.268136850 0.489724500 0.282725190
0.167496500 0.535185820 0.243232370
0.358549920 0.539629610 0.357940120
0.444693160 0.472898460 0.349522410
0.373285270 0.421368030 0.482275730
0.611151660 0.577181420 0.446036960
0.645087440 0.726718180 0.442776610
0.637724000 0.422093680 0.436361090
0.571506710 0.321074950 0.364428360
0.567069320 0.365627320 0.561046730
0.280464390 0.520418840 0.183342790
0.306560910 0.511504060 0.353798360
0.191514070 0.562195660 0.148812870
0.131885940 0.595694100 0.272244050
0.600631700 0.585513780 0.339240060
0.629807970 0.500527670 0.465634840
0.639874000 0.715118690 0.332512210
0.692019070 0.769979480 0.456613680
0.391919910 0.474424250 0.398280120
0.344595120 0.459584400 0.568736970
0.457880960 0.556798310 0.340897350
0.592011460 0.371509840 0.456011900
0.603008940 0.386180990 0.648268840
0.605892860 0.258135060 0.328220580
0.202705720 0.498850800 0.382284940
0.222377590 0.577870990 0.347306970
0.255539890 0.542914910 0.153237940
0.260556850 0.372960330 0.341799700
0.297627320 0.377014900 0.249335880
0.239209360 0.379798980 0.231180170
0.109532580 0.462195660 0.175611740
0.120356750 0.438435060 0.287733660
0.157943360 0.415212020 0.202092900
0.172728840 0.584923770 0.106250670
0.103670840 0.582400280 0.297714820
0.374612530 0.559293870 0.268936650
0.358468820 0.597803700 0.420699470
0.472827600 0.429594020 0.405332590
0.447212370 0.445807090 0.254922810
0.341924680 0.371611260 0.444603570
0.413232780 0.387927750 0.522073220
0.312819520 0.476337640 0.557525310
0.360187840 0.490729980 0.612399480
0.488596000 0.565559580 0.313482030
0.455491320 0.581884170 0.398423460
0.645508950 0.641792270 0.561045600
0.686287260 0.625208470 0.477521480
0.614409720 0.623996150 0.311220180
0.559467250 0.579360350 0.580832070
0.540677990 0.536543980 0.482919180
0.538113620 0.626516380 0.487860240
0.595541150 0.826493120 0.458417300
0.598518090 0.781925300 0.560712300
0.564386160 0.752004730 0.472825930
0.647529480 0.751990080 0.293238680
0.692248570 0.803611730 0.503862200
0.648458820 0.417325240 0.340878900
0.676771530 0.401339050 0.492107330
0.530267260 0.289332430 0.399901770
0.563887150 0.363969490 0.287400510
0.529284560 0.415488150 0.569306200
0.550044530 0.297135880 0.572695790
0.608113140 0.433675340 0.663384100
0.628951560 0.356831210 0.661481250
0.631199010 0.269127970 0.283255050
0.615669880 0.219150480 0.368084510
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)
0.21415094 0.52707958 0.32352982
0.26594472 0.39636054 0.27621618
0.13595832 0.45552598 0.22545375
0.65137907 0.64033858 0.48817439
0.55785654 0.58106983 0.50786585
0.59666181 0.77589671 0.48770945
0.26813685 0.48972450 0.28272519
0.16749650 0.53518582 0.24323237
0.35854992 0.53962961 0.35794012
0.44469316 0.47289846 0.34952241
0.37328527 0.42136803 0.48227573
0.61115166 0.57718142 0.44603696
0.64508744 0.72671818 0.44277661
0.63772400 0.42209368 0.43636109
0.57150671 0.32107495 0.36442836
0.56706932 0.36562732 0.56104673
0.28046439 0.52041884 0.18334279
0.30656091 0.51150406 0.35379836
0.19151407 0.56219566 0.14881287
0.13188594 0.59569410 0.27224405
0.60063170 0.58551378 0.33924006
0.62980797 0.50052767 0.46563484
0.63987400 0.71511869 0.33251221
0.69201907 0.76997948 0.45661368
0.39191991 0.47442425 0.39828012
0.34459512 0.45958440 0.56873697
0.45788096 0.55679831 0.34089735
0.59201146 0.37150984 0.45601190
0.60300894 0.38618099 0.64826884
0.60589286 0.25813506 0.32822058
0.20270572 0.49885080 0.38228494
0.22237759 0.57787099 0.34730697
0.25553989 0.54291491 0.15323794
0.26055685 0.37296033 0.34179970
0.29762732 0.37701490 0.24933588
0.23920936 0.37979898 0.23118017
0.10953258 0.46219566 0.17561174
0.12035675 0.43843506 0.28773366
0.15794336 0.41521202 0.20209290
0.17272884 0.58492377 0.10625067
0.10367084 0.58240028 0.29771482
0.37461253 0.55929387 0.26893665
0.35846882 0.59780370 0.42069947
0.47282760 0.42959402 0.40533259
0.44721237 0.44580709 0.25492281
0.34192468 0.37161126 0.44460357
0.41323278 0.38792775 0.52207322
0.31281952 0.47633764 0.55752531
0.36018784 0.49072998 0.61239948
0.48859600 0.56555958 0.31348203
0.45549132 0.58188417 0.39842346
0.64550895 0.64179227 0.56104560
0.68628726 0.62520847 0.47752148
0.61440972 0.62399615 0.31122018
0.55946725 0.57936035 0.58083207
0.54067799 0.53654398 0.48291918
0.53811362 0.62651638 0.48786024
0.59554115 0.82649312 0.45841730
0.59851809 0.78192530 0.56071230
0.56438616 0.75200473 0.47282593
0.64752948 0.75199008 0.29323868
0.69224857 0.80361173 0.50386220
0.64845882 0.41732524 0.34087890
0.67677153 0.40133905 0.49210733
0.53026726 0.28933243 0.39990177
0.56388715 0.36396949 0.28740051
0.52928456 0.41548815 0.56930620
0.55004453 0.29713588 0.57269579
0.60811314 0.43367534 0.66338410
0.62895156 0.35683121 0.66148125
0.63119901 0.26912797 0.28325505
0.61566988 0.21915048 0.36808451
position of ions in cartesian coordinates (Angst):
6.42452820 10.54159160 4.85294730
7.97834160 7.92721080 4.14324270
4.07874960 9.11051960 3.38180625
19.54137210 12.80677160 7.32261585
16.73569620 11.62139660 7.61798775
17.89985430 15.51793420 7.31564175
8.04410550 9.79449000 4.24087785
5.02489500 10.70371640 3.64848555
10.75649760 10.79259220 5.36910180
13.34079480 9.45796920 5.24283615
11.19855810 8.42736060 7.23413595
18.33454980 11.54362840 6.69055440
19.35262320 14.53436360 6.64164915
19.13172000 8.44187360 6.54541635
17.14520130 6.42149900 5.46642540
17.01207960 7.31254640 8.41570095
8.41393170 10.40837680 2.75014185
9.19682730 10.23008120 5.30697540
5.74542210 11.24391320 2.23219305
3.95657820 11.91388200 4.08366075
18.01895100 11.71027560 5.08860090
18.89423910 10.01055340 6.98452260
19.19622000 14.30237380 4.98768315
20.76057210 15.39958960 6.84920520
11.75759730 9.48848500 5.97420180
10.33785360 9.19168800 8.53105455
13.73642880 11.13596620 5.11346025
17.76034380 7.43019680 6.84017850
18.09026820 7.72361980 9.72403260
18.17678580 5.16270120 4.92330870
6.08117160 9.97701600 5.73427410
6.67132770 11.55741980 5.20960455
7.66619670 10.85829820 2.29856910
7.81670550 7.45920660 5.12699550
8.92881960 7.54029800 3.74003820
7.17628080 7.59597960 3.46770255
3.28597740 9.24391320 2.63417610
3.61070250 8.76870120 4.31600490
4.73830080 8.30424040 3.03139350
5.18186520 11.69847540 1.59376005
3.11012520 11.64800560 4.46572230
11.23837590 11.18587740 4.03404975
10.75406460 11.95607400 6.31049205
14.18482800 8.59188040 6.07998885
13.41637110 8.91614180 3.82384215
10.25774040 7.43222520 6.66905355
12.39698340 7.75855500 7.83109830
9.38458560 9.52675280 8.36287965
10.80563520 9.81459960 9.18599220
14.65788000 11.31119160 4.70223045
13.66473960 11.63768340 5.97635190
19.36526850 12.83584540 8.41568400
20.58861780 12.50416940 7.16282220
18.43229160 12.47992300 4.66830270
16.78401750 11.58720700 8.71248105
16.22033970 10.73087960 7.24378770
16.14340860 12.53032760 7.31790360
17.86623450 16.52986240 6.87625950
17.95554270 15.63850600 8.41068450
16.93158480 15.04009460 7.09238895
19.42588440 15.03980160 4.39858020
20.76745710 16.07223460 7.55793300
19.45376460 8.34650480 5.11318350
20.30314590 8.02678100 7.38160995
15.90801780 5.78664860 5.99852655
16.91661450 7.27938980 4.31100765
15.87853680 8.30976300 8.53959300
16.50133590 5.94271760 8.59043685
18.24339420 8.67350680 9.95076150
18.86854680 7.13662420 9.92221875
18.93597030 5.38255940 4.24882575
18.47009640 4.38300960 5.52126765
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2388
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448613E+04 (-0.4422947E+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 = 14586.53075112
-Hartree energ DENC = -20102.19558145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00835086
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03681500
eigenvalues EBANDS = -1105.61724854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.61303917 eV
energy without entropy = 1448.57622416 energy(sigma->0) = 1448.60076750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217284E+04 (-0.1140357E+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 = 14586.53075112
-Hartree energ DENC = -20102.19558145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00835086
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05993159
eigenvalues EBANDS = -2322.92467667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.32872763 eV
energy without entropy = 231.26879604 energy(sigma->0) = 231.30875043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5954030E+03 (-0.5922085E+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 = 14586.53075112
-Hartree energ DENC = -20102.19558145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00835086
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02039844
eigenvalues EBANDS = -2918.28818533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.07431419 eV
energy without entropy = -364.09471263 energy(sigma->0) = -364.08111367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6914532E+02 (-0.6888689E+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 = 14586.53075112
-Hartree energ DENC = -20102.19558145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00835086
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02915039
eigenvalues EBANDS = -2987.44225924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21963614 eV
energy without entropy = -433.24878653 energy(sigma->0) = -433.22935294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1564128E+01 (-0.1561322E+01)
number of electron 184.0000148 magnetization
augmentation part 8.2891617 magnetization
Broyden mixing:
rms(total) = 0.42726E+01 rms(broyden)= 0.42702E+01
rms(prec ) = 0.44330E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20102.19558145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00835086
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02970597
eigenvalues EBANDS = -2989.00694255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78376387 eV
energy without entropy = -434.81346984 energy(sigma->0) = -434.79366586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4607602E+02 (-0.1497487E+02)
number of electron 184.0000122 magnetization
augmentation part 6.3872083 magnetization
Broyden mixing:
rms(total) = 0.20899E+01 rms(broyden)= 0.20892E+01
rms(prec ) = 0.21282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20532.07475041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.35706402
PAW double counting = 10139.52106156 -9994.04791264
entropy T*S EENTRO = 0.04051086
eigenvalues EBANDS = -2533.27616958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.70773946 eV
energy without entropy = -388.74825032 energy(sigma->0) = -388.72124308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3485121E+01 (-0.1316582E+01)
number of electron 184.0000119 magnetization
augmentation part 6.0975608 magnetization
Broyden mixing:
rms(total) = 0.10430E+01 rms(broyden)= 0.10428E+01
rms(prec ) = 0.10683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
1.2856 1.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20674.62930439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54728186
PAW double counting = 15063.87851811 -14919.12806964
entropy T*S EENTRO = 0.02754237
eigenvalues EBANDS = -2394.69104342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.22261839 eV
energy without entropy = -385.25016076 energy(sigma->0) = -385.23179918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1448082E+01 (-0.2531049E+00)
number of electron 184.0000120 magnetization
augmentation part 6.1906908 magnetization
Broyden mixing:
rms(total) = 0.43360E+00 rms(broyden)= 0.43354E+00
rms(prec ) = 0.45259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2606 1.0735 1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20748.54515993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.56034046
PAW double counting = 17293.68869905 -17149.15530722
entropy T*S EENTRO = 0.02014743
eigenvalues EBANDS = -2323.11571335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77453684 eV
energy without entropy = -383.79468426 energy(sigma->0) = -383.78125265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5843706E+00 (-0.8228097E-01)
number of electron 184.0000119 magnetization
augmentation part 6.1645415 magnetization
Broyden mixing:
rms(total) = 0.12487E+00 rms(broyden)= 0.12471E+00
rms(prec ) = 0.14496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
2.2885 1.1217 0.9595 0.9595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20831.62436071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70257146
PAW double counting = 18966.21647212 -18821.98467923
entropy T*S EENTRO = 0.04130120
eigenvalues EBANDS = -2243.31392782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19016626 eV
energy without entropy = -383.23146746 energy(sigma->0) = -383.20393333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4810856E-01 (-0.5343217E-01)
number of electron 184.0000120 magnetization
augmentation part 6.1547210 magnetization
Broyden mixing:
rms(total) = 0.10646E+00 rms(broyden)= 0.10624E+00
rms(prec ) = 0.12372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
2.3123 1.1322 0.9700 0.7572 0.7572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20850.56574916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20574822
PAW double counting = 19045.35606578 -18901.09400608
entropy T*S EENTRO = 0.04127725
eigenvalues EBANDS = -2224.85785042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14205769 eV
energy without entropy = -383.18333494 energy(sigma->0) = -383.15581678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2546260E-01 (-0.2848680E-01)
number of electron 184.0000118 magnetization
augmentation part 6.1517753 magnetization
Broyden mixing:
rms(total) = 0.10685E+00 rms(broyden)= 0.10649E+00
rms(prec ) = 0.12417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1202
2.2508 1.4211 1.0346 1.0346 0.4902 0.4902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20858.67062799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38990591
PAW double counting = 19071.25025196 -18926.96727742
entropy T*S EENTRO = 0.04515482
eigenvalues EBANDS = -2216.93645909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11659509 eV
energy without entropy = -383.16174991 energy(sigma->0) = -383.13164670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1790848E-01 (-0.1677882E-01)
number of electron 184.0000120 magnetization
augmentation part 6.1518678 magnetization
Broyden mixing:
rms(total) = 0.85440E-01 rms(broyden)= 0.85081E-01
rms(prec ) = 0.10088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2091
2.1865 2.1865 1.0864 1.0864 0.7902 0.7902 0.3372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20869.04977115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55067984
PAW double counting = 19055.75201161 -18911.43105797
entropy T*S EENTRO = 0.05058286
eigenvalues EBANDS = -2206.74358852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09868661 eV
energy without entropy = -383.14926947 energy(sigma->0) = -383.11554756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1469390E-01 (-0.2544396E-01)
number of electron 184.0000119 magnetization
augmentation part 6.1478610 magnetization
Broyden mixing:
rms(total) = 0.90754E-01 rms(broyden)= 0.90477E-01
rms(prec ) = 0.10285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
2.3896 2.3896 1.1351 1.1351 0.9352 0.5872 0.5872 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20892.98355271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95871604
PAW double counting = 19049.67993702 -18905.29575218
entropy T*S EENTRO = 0.04557958
eigenvalues EBANDS = -2183.26137717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08399270 eV
energy without entropy = -383.12957228 energy(sigma->0) = -383.09918590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2230550E-01 (-0.3849244E-02)
number of electron 184.0000119 magnetization
augmentation part 6.1503276 magnetization
Broyden mixing:
rms(total) = 0.54251E-01 rms(broyden)= 0.54206E-01
rms(prec ) = 0.62434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
2.5213 2.5213 1.1200 1.1200 0.9098 0.6392 0.6392 0.5753 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20902.14968101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08134904
PAW double counting = 19038.24916386 -18893.84071427
entropy T*S EENTRO = 0.05162363
eigenvalues EBANDS = -2174.22588516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06168720 eV
energy without entropy = -383.11331083 energy(sigma->0) = -383.07889508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2463755E-02 (-0.1842388E-02)
number of electron 184.0000119 magnetization
augmentation part 6.1481287 magnetization
Broyden mixing:
rms(total) = 0.22938E-01 rms(broyden)= 0.22701E-01
rms(prec ) = 0.31206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
2.7168 2.7168 1.1061 1.1061 0.9369 0.7260 0.7260 0.6287 0.6287 0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20908.58030470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16330221
PAW double counting = 19025.55634482 -18881.13832739
entropy T*S EENTRO = 0.04933101
eigenvalues EBANDS = -2167.88202611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05922345 eV
energy without entropy = -383.10855446 energy(sigma->0) = -383.07566712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3373812E-02 (-0.5606443E-03)
number of electron 184.0000119 magnetization
augmentation part 6.1468990 magnetization
Broyden mixing:
rms(total) = 0.19853E-01 rms(broyden)= 0.19824E-01
rms(prec ) = 0.26517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
3.0168 2.5784 1.1041 1.1041 1.0195 1.0195 0.8335 0.6567 0.6567 0.5502
0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20917.94182658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28578678
PAW double counting = 19016.16543500 -18871.73678539
entropy T*S EENTRO = 0.05085569
eigenvalues EBANDS = -2158.65851948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06259726 eV
energy without entropy = -383.11345295 energy(sigma->0) = -383.07954916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7509887E-02 (-0.4279765E-03)
number of electron 184.0000119 magnetization
augmentation part 6.1444260 magnetization
Broyden mixing:
rms(total) = 0.19407E-01 rms(broyden)= 0.19380E-01
rms(prec ) = 0.24175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
3.6800 2.5231 1.4510 1.4510 0.9359 0.9359 0.8711 0.8711 0.6466 0.6466
0.5907 0.3057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20924.95553769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35381224
PAW double counting = 19008.92457518 -18864.49449861
entropy T*S EENTRO = 0.05061339
eigenvalues EBANDS = -2151.72152838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07010715 eV
energy without entropy = -383.12072054 energy(sigma->0) = -383.08697828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1224529E-01 (-0.4090957E-03)
number of electron 184.0000119 magnetization
augmentation part 6.1436525 magnetization
Broyden mixing:
rms(total) = 0.33505E-01 rms(broyden)= 0.33354E-01
rms(prec ) = 0.37085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
3.9288 2.4643 1.8030 1.2508 1.0948 0.9399 0.9399 0.6422 0.6422 0.8268
0.6048 0.6048 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20934.68591751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41273337
PAW double counting = 18989.47438452 -18845.03644305
entropy T*S EENTRO = 0.04897609
eigenvalues EBANDS = -2142.06854257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08235244 eV
energy without entropy = -383.13132853 energy(sigma->0) = -383.09867780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3090051E-02 (-0.3760374E-03)
number of electron 184.0000119 magnetization
augmentation part 6.1447250 magnetization
Broyden mixing:
rms(total) = 0.12265E-01 rms(broyden)= 0.12233E-01
rms(prec ) = 0.14334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
4.6088 2.4892 2.1667 1.1241 1.1241 1.0720 0.8904 0.8904 0.6444 0.6444
0.6653 0.6355 0.6355 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20937.36645489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42998777
PAW double counting = 18988.92905459 -18844.49092589
entropy T*S EENTRO = 0.04932603
eigenvalues EBANDS = -2139.40888681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08544249 eV
energy without entropy = -383.13476852 energy(sigma->0) = -383.10188450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6975154E-02 (-0.7200515E-04)
number of electron 184.0000119 magnetization
augmentation part 6.1443348 magnetization
Broyden mixing:
rms(total) = 0.62418E-02 rms(broyden)= 0.62143E-02
rms(prec ) = 0.77094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3592
5.4037 2.4999 2.4999 1.2742 1.2742 0.6422 0.6422 1.0308 0.9834 0.9834
0.8196 0.8196 0.6046 0.6046 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20940.91042974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44367882
PAW double counting = 18986.76376722 -18842.32524428
entropy T*S EENTRO = 0.04942737
eigenvalues EBANDS = -2135.88607375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09241765 eV
energy without entropy = -383.14184501 energy(sigma->0) = -383.10889343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7199031E-02 (-0.4403406E-04)
number of electron 184.0000119 magnetization
augmentation part 6.1437356 magnetization
Broyden mixing:
rms(total) = 0.86359E-02 rms(broyden)= 0.86336E-02
rms(prec ) = 0.97146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
6.5686 3.0052 2.4422 1.5431 1.5431 1.2528 1.0083 1.0083 0.6430 0.6430
0.8374 0.8374 0.6546 0.6274 0.6274 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20943.28307436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44977719
PAW double counting = 18989.48133372 -18845.04302228
entropy T*S EENTRO = 0.04939649
eigenvalues EBANDS = -2133.52648416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09961668 eV
energy without entropy = -383.14901317 energy(sigma->0) = -383.11608217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7418900E-02 (-0.5824093E-04)
number of electron 184.0000119 magnetization
augmentation part 6.1439628 magnetization
Broyden mixing:
rms(total) = 0.40052E-02 rms(broyden)= 0.39439E-02
rms(prec ) = 0.45076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
6.8482 3.2346 2.3304 2.0087 1.2500 1.2500 1.0542 1.0542 0.9014 0.9014
0.6430 0.6430 0.7950 0.6702 0.6301 0.6301 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20944.87742219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44263608
PAW double counting = 18994.03250139 -18849.59361951
entropy T*S EENTRO = 0.04993454
eigenvalues EBANDS = -2131.93352260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10703558 eV
energy without entropy = -383.15697012 energy(sigma->0) = -383.12368042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2209365E-02 (-0.2031785E-04)
number of electron 184.0000119 magnetization
augmentation part 6.1442557 magnetization
Broyden mixing:
rms(total) = 0.47025E-02 rms(broyden)= 0.46945E-02
rms(prec ) = 0.51392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
6.9557 3.4223 2.3169 2.1755 1.3386 1.3386 1.1007 1.1007 0.6429 0.6429
0.8921 0.8921 0.3059 0.6624 0.6624 0.7258 0.6749 0.6749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20945.10587485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43719105
PAW double counting = 18994.00302527 -18849.56321771
entropy T*S EENTRO = 0.04982467
eigenvalues EBANDS = -2131.70265009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10924494 eV
energy without entropy = -383.15906961 energy(sigma->0) = -383.12585317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1636886E-02 (-0.6680075E-05)
number of electron 184.0000119 magnetization
augmentation part 6.1442504 magnetization
Broyden mixing:
rms(total) = 0.23407E-02 rms(broyden)= 0.23374E-02
rms(prec ) = 0.26291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5436
7.5892 3.7915 2.3665 2.3665 1.5002 1.5002 1.1123 1.1123 0.9713 0.9713
0.6427 0.6427 0.9202 0.3059 0.7798 0.7798 0.6472 0.6472 0.6820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20945.21555180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43469012
PAW double counting = 18995.38302090 -18850.94305084
entropy T*S EENTRO = 0.04978526
eigenvalues EBANDS = -2131.59223218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11088183 eV
energy without entropy = -383.16066709 energy(sigma->0) = -383.12747692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1406004E-02 (-0.7293129E-05)
number of electron 184.0000119 magnetization
augmentation part 6.1441526 magnetization
Broyden mixing:
rms(total) = 0.10089E-02 rms(broyden)= 0.99094E-03
rms(prec ) = 0.11532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5678
7.7922 4.2936 2.5192 2.5192 1.4499 1.4499 1.3918 0.9992 0.9992 0.6427
0.6427 0.9959 0.9959 0.3059 0.7982 0.7982 0.6469 0.6469 0.7760 0.6917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20945.38907225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43252657
PAW double counting = 18995.98238310 -18851.54225826
entropy T*S EENTRO = 0.04963335
eigenvalues EBANDS = -2131.41795705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11228783 eV
energy without entropy = -383.16192118 energy(sigma->0) = -383.12883228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5565210E-03 (-0.1778204E-05)
number of electron 184.0000119 magnetization
augmentation part 6.1441109 magnetization
Broyden mixing:
rms(total) = 0.61675E-03 rms(broyden)= 0.61522E-03
rms(prec ) = 0.72368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6030
8.1355 4.6505 2.6264 2.6264 1.7171 1.7171 1.1719 1.1719 1.0263 1.0263
0.6428 0.6428 0.9795 0.8563 0.8563 0.3059 0.7718 0.7718 0.6478 0.6478
0.6709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20945.44930006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43220347
PAW double counting = 18996.07076647 -18851.63075448
entropy T*S EENTRO = 0.04970789
eigenvalues EBANDS = -2131.35792436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11284435 eV
energy without entropy = -383.16255224 energy(sigma->0) = -383.12941365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3299803E-03 (-0.1024635E-05)
number of electron 184.0000119 magnetization
augmentation part 6.1440636 magnetization
Broyden mixing:
rms(total) = 0.31929E-03 rms(broyden)= 0.31911E-03
rms(prec ) = 0.40365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6437
8.3000 5.1848 2.6645 2.6645 1.9151 1.9151 1.2996 1.2996 1.0162 1.0162
0.6428 0.6428 1.0634 0.3059 0.9016 0.9016 0.8296 0.8296 0.7936 0.6466
0.6466 0.6820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20945.48002133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43185420
PAW double counting = 18995.87336537 -18851.43339736
entropy T*S EENTRO = 0.04970089
eigenvalues EBANDS = -2131.32713282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11317433 eV
energy without entropy = -383.16287522 energy(sigma->0) = -383.12974130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2029735E-03 (-0.7299071E-06)
number of electron 184.0000119 magnetization
augmentation part 6.1440444 magnetization
Broyden mixing:
rms(total) = 0.19217E-03 rms(broyden)= 0.19143E-03
rms(prec ) = 0.23818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6709
8.4785 5.4666 2.7768 2.7768 2.1462 1.7764 1.7764 1.2197 1.2197 1.0055
1.0055 0.6428 0.6428 0.3059 0.8686 0.8686 0.8277 0.8277 0.9401 0.8834
0.6471 0.6471 0.6808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20945.48874968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43148700
PAW double counting = 18995.66659623 -18851.22673483
entropy T*S EENTRO = 0.04967733
eigenvalues EBANDS = -2131.31811007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11337731 eV
energy without entropy = -383.16305464 energy(sigma->0) = -383.12993642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8563420E-04 (-0.2703329E-06)
number of electron 184.0000119 magnetization
augmentation part 6.1440366 magnetization
Broyden mixing:
rms(total) = 0.20572E-03 rms(broyden)= 0.20552E-03
rms(prec ) = 0.23849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
8.6315 5.9108 3.3356 2.7603 2.3284 2.3284 1.3370 1.3370 1.3451 1.3451
1.0078 1.0078 0.6428 0.6428 0.3059 0.8616 0.8616 0.8457 0.8457 0.8805
0.8805 0.6473 0.6473 0.6792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20945.50033277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43144645
PAW double counting = 18995.51976847 -18851.07996801
entropy T*S EENTRO = 0.04967207
eigenvalues EBANDS = -2131.30650586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11346294 eV
energy without entropy = -383.16313501 energy(sigma->0) = -383.13002030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6168659E-04 (-0.2675395E-06)
number of electron 184.0000119 magnetization
augmentation part 6.1440377 magnetization
Broyden mixing:
rms(total) = 0.14900E-03 rms(broyden)= 0.14896E-03
rms(prec ) = 0.17092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7465
8.6931 6.3410 3.6684 2.5601 2.5601 2.1783 1.6680 1.6680 1.2454 1.2454
1.0094 1.0094 0.6428 0.6428 0.3059 1.0395 0.8698 0.8698 0.8360 0.8360
0.6472 0.6472 0.9056 0.8934 0.6797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20945.51110781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43147710
PAW double counting = 18995.45019111 -18851.01040604
entropy T*S EENTRO = 0.04967450
eigenvalues EBANDS = -2131.29581020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11352463 eV
energy without entropy = -383.16319913 energy(sigma->0) = -383.13008279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1456968E-04 (-0.9578594E-07)
number of electron 184.0000119 magnetization
augmentation part 6.1440430 magnetization
Broyden mixing:
rms(total) = 0.89655E-04 rms(broyden)= 0.88768E-04
rms(prec ) = 0.98900E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7711
8.7208 6.6610 4.0271 2.6462 2.6462 2.1169 2.1169 1.3964 1.3964 1.3257
1.3257 1.0106 1.0106 0.6428 0.6428 0.3059 0.8659 0.8659 0.6472 0.6472
0.8474 0.8474 0.9576 0.8485 0.8485 0.6801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20945.51580861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43146553
PAW double counting = 18995.47498028 -18851.03519151
entropy T*S EENTRO = 0.04968475
eigenvalues EBANDS = -2131.29112636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11353920 eV
energy without entropy = -383.16322395 energy(sigma->0) = -383.13010078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1302310E-04 (-0.6511767E-07)
number of electron 184.0000119 magnetization
augmentation part 6.1440504 magnetization
Broyden mixing:
rms(total) = 0.46747E-04 rms(broyden)= 0.46545E-04
rms(prec ) = 0.52902E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7749
8.8092 6.8095 4.4060 2.5903 2.5903 2.4721 2.1031 1.4740 1.4740 1.2603
1.2603 1.0131 1.0131 0.6428 0.6428 0.3059 0.8614 0.8614 0.9824 0.9824
0.6472 0.6472 0.8436 0.8436 0.8528 0.8528 0.6797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20945.51886305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43141187
PAW double counting = 18995.46203188 -18851.02221565
entropy T*S EENTRO = 0.04968478
eigenvalues EBANDS = -2131.28805877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11355222 eV
energy without entropy = -383.16323700 energy(sigma->0) = -383.13011381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3918598E-05 (-0.2506982E-07)
number of electron 184.0000119 magnetization
augmentation part 6.1440504 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.53075112
-Hartree energ DENC = -20945.52203472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43145632
PAW double counting = 18995.44957430 -18851.00975368
entropy T*S EENTRO = 0.04968510
eigenvalues EBANDS = -2131.28494018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11355614 eV
energy without entropy = -383.16324124 energy(sigma->0) = -383.13011784
--------------------------------------------------------------------------------------------------------
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 -57.4749 2 -57.3469 3 -57.9055 4 -57.6920 5 -57.4785
6 -58.0585 7 -92.9513 8 -93.4355 9 -93.0550 10 -92.7643
11 -92.7706 12 -93.1061 13 -93.6262 14 -93.0527 15 -92.9639
16 -92.8202 17 -79.3027 18 -79.7102 19 -80.3487 20 -80.1494
21 -79.6900 22 -79.6684 23 -80.4766 24 -80.3117 25 -71.9942
26 -72.2473 27 -72.1356 28 -71.9199 29 -72.1813 30 -72.4395
31 -41.6406 32 -41.5269 33 -43.3386 34 -41.1327 35 -41.0902
36 -41.2102 37 -41.7371 38 -41.7690 39 -41.6869 40 -44.7376
41 -44.6407 42 -39.7650 43 -39.8163 44 -39.8252 45 -39.6231
46 -39.7432 47 -39.7672 48 -42.8466 49 -42.9369 50 -42.7602
51 -43.0875 52 -41.8119 53 -41.7375 54 -43.8445 55 -41.3909
56 -41.3346 57 -41.1697 58 -41.8149 59 -41.8395 60 -41.7744
61 -44.7954 62 -44.6608 63 -40.0750 64 -39.6841 65 -39.9859
66 -40.2100 67 -39.5770 68 -40.0147 69 -43.2437 70 -43.1711
71 -42.9232 72 -43.0780
E-fermi : -5.2085 XC(G=0): -1.0295 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0365 2.00000
2 -24.9282 2.00000
3 -24.5046 2.00000
4 -24.3767 2.00000
5 -24.2683 2.00000
6 -24.0615 2.00000
7 -23.6130 2.00000
8 -23.5011 2.00000
9 -20.6386 2.00000
10 -20.5463 2.00000
11 -20.4190 2.00000
12 -20.3244 2.00000
13 -19.5445 2.00000
14 -19.4791 2.00000
15 -17.3146 2.00000
16 -17.1755 2.00000
17 -16.8258 2.00000
18 -16.6343 2.00000
19 -16.3608 2.00000
20 -16.2006 2.00000
21 -13.6741 2.00000
22 -13.5406 2.00000
23 -13.3462 2.00000
24 -13.1981 2.00000
25 -12.8333 2.00000
26 -12.8046 2.00000
27 -12.5661 2.00000
28 -12.4184 2.00000
29 -12.3796 2.00000
30 -12.0760 2.00000
31 -11.8099 2.00000
32 -11.6086 2.00000
33 -11.5886 2.00000
34 -11.3963 2.00000
35 -11.2716 2.00000
36 -11.2432 2.00000
37 -10.5269 2.00000
38 -10.5144 2.00000
39 -10.2934 2.00000
40 -10.1325 2.00000
41 -10.0235 2.00000
42 -9.8690 2.00000
43 -9.8409 2.00000
44 -9.7318 2.00000
45 -9.6879 2.00000
46 -9.6190 2.00000
47 -9.5030 2.00000
48 -9.4931 2.00000
49 -9.3842 2.00000
50 -9.3592 2.00000
51 -9.2620 2.00000
52 -9.1080 2.00000
53 -9.0704 2.00000
54 -9.0331 2.00000
55 -9.0067 2.00000
56 -8.8880 2.00000
57 -8.7947 2.00000
58 -8.6900 2.00000
59 -8.6001 2.00000
60 -8.5595 2.00000
61 -8.5375 2.00000
62 -8.4195 2.00000
63 -8.2190 2.00000
64 -8.1999 2.00000
65 -8.1195 2.00000
66 -8.0171 2.00000
67 -7.8909 2.00000
68 -7.8615 2.00000
69 -7.8396 2.00000
70 -7.7172 2.00000
71 -7.6154 2.00000
72 -7.5434 2.00000
73 -7.4897 2.00000
74 -7.3216 2.00000
75 -7.2976 2.00000
76 -7.2011 2.00000
77 -7.1335 2.00000
78 -6.9543 2.00000
79 -6.9109 2.00000
80 -6.8472 2.00000
81 -6.8171 2.00000
82 -6.6821 2.00000
83 -6.6281 2.00000
84 -6.5042 2.00000
85 -6.1173 2.00000
86 -5.9967 2.00000
87 -5.8660 2.00003
88 -5.8201 2.00013
89 -5.4605 2.07056
90 -5.3877 2.02128
91 -5.3757 1.99737
92 -5.3460 1.91063
93 -0.8486 -0.00000
94 -0.7109 -0.00000
95 -0.4067 -0.00000
96 -0.3444 -0.00000
97 -0.2123 -0.00000
98 -0.1288 -0.00000
99 -0.0403 -0.00000
100 0.0150 -0.00000
101 0.1614 0.00000
102 0.2263 0.00000
103 0.2466 0.00000
104 0.3305 0.00000
105 0.3789 0.00000
106 0.3875 0.00000
107 0.5088 0.00000
108 0.5215 0.00000
109 0.5491 0.00000
110 0.5979 0.00000
111 0.6112 0.00000
112 0.6667 0.00000
113 0.6827 0.00000
114 0.7112 0.00000
115 0.7579 0.00000
116 0.7857 0.00000
117 0.7878 0.00000
118 0.8264 0.00000
119 0.8469 0.00000
120 0.8730 0.00000
121 0.8960 0.00000
122 0.9145 0.00000
123 0.9523 0.00000
124 1.0245 0.00000
125 1.0649 0.00000
126 1.0757 0.00000
127 1.0987 0.00000
128 1.1064 0.00000
129 1.1556 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
10.173 13.528 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.528 17.988 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.310 0.002 -0.003 8.434 -0.003 0.005
0.003 0.004 0.002 -4.308 0.001 -0.003 8.430 -0.001
-0.001 -0.002 -0.003 0.001 -4.304 0.005 -0.001 8.422
-0.004 -0.006 8.434 -0.003 0.005 -18.638 0.005 -0.010
-0.010 -0.014 -0.003 8.430 -0.001 0.005 -18.630 0.003
0.004 0.005 0.005 -0.001 8.422 -0.010 0.003 -18.616
total augmentation occupancy for first ion, spin component: 1
7.288 -3.093 0.100 0.202 -0.040 0.015 0.032 -0.006
-3.093 1.341 -0.076 -0.160 0.038 -0.008 -0.018 0.004
0.100 -0.076 1.591 -0.002 -0.006 0.137 -0.003 0.006
0.202 -0.160 -0.002 1.591 0.004 -0.003 0.132 -0.001
-0.040 0.038 -0.006 0.004 1.609 0.006 -0.001 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.001 0.001
0.032 -0.018 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.006 0.004 0.006 -0.001 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 4843.77945 4171.51485 5571.22400 630.12037 -485.26103 1264.14130
Hartree 6831.72352 6290.46335 7823.33773 550.43521 -412.52688 1239.68621
E(xc) -723.99747 -724.38098 -724.29629 0.13120 -0.21874 -0.16909
Local -13662.20516-12451.18153-15366.66690 -1177.55253 878.40273 -2509.79000
n-local -65.95180 -61.92763 -63.04727 -0.13252 -1.02554 -2.08548
augment 10.83596 10.19248 9.88654 -0.30634 1.47847 0.06156
Kinetic 2745.19878 2742.93645 2726.25493 -0.99686 17.90007 8.86769
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8539727 -9.6202614 -10.5445185 1.6985242 -1.2509217 0.7121917
in kB -1.3981619 -1.7125961 -1.8771320 0.3023708 -0.2226887 0.1267842
external PRESSURE = -1.6626300 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+03 -.320E+02 -.105E+03 -.997E+02 0.306E+02 0.102E+03 -.113E+01 0.139E+01 0.335E+01 0.486E-04 -.272E-04 0.584E-04
0.595E+02 0.184E+03 0.259E+02 -.591E+02 -.181E+03 -.256E+02 -.263E+00 -.314E+01 -.305E+00 0.718E-04 0.763E-05 0.577E-04
0.155E+03 0.112E+03 0.259E+02 -.153E+03 -.110E+03 -.257E+02 -.174E+01 -.251E+01 -.203E+00 0.304E-04 0.269E-04 0.226E-04
-.146E+03 -.282E+02 -.962E+02 0.144E+03 0.282E+02 0.936E+02 0.202E+01 0.298E+00 0.281E+01 -.547E-05 0.717E-04 0.248E-04
0.740E+02 -.624E+02 -.114E+03 -.712E+02 0.630E+02 0.113E+03 -.336E+01 0.264E+00 0.597E+00 -.131E-03 0.114E-03 0.243E-04
0.533E+02 -.148E+03 -.617E+02 -.511E+02 0.147E+03 0.605E+02 -.218E+01 0.176E+01 0.131E+01 -.276E-04 -.425E-04 0.512E-04
0.878E+02 0.562E+02 0.226E+01 -.898E+02 -.578E+02 -.333E+01 0.145E+01 0.137E+01 0.658E+00 0.938E-04 -.139E-04 0.806E-04
0.118E+03 0.228E+02 -.184E+02 -.118E+03 -.257E+02 0.203E+02 -.102E+00 0.301E+01 -.199E+01 0.545E-04 -.641E-04 0.320E-04
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0.498E+02 0.948E+02 0.845E+02 -.517E+02 -.958E+02 -.867E+02 0.223E+01 0.125E+01 0.362E+01 -.520E-03 0.195E-03 -.117E-03
0.718E+02 0.115E+03 -.103E+03 -.732E+02 -.115E+03 0.105E+03 0.154E+01 0.984E+00 -.864E+00 -.424E-04 0.582E-04 0.631E-03
-.792E+02 -.545E+02 0.267E+03 0.114E+03 0.490E+02 -.279E+03 -.350E+02 0.562E+01 0.113E+02 0.828E-04 -.448E-04 0.117E-03
0.812E+02 -.638E+02 -.112E+03 -.874E+02 0.624E+02 0.131E+03 0.681E+01 0.173E+01 -.186E+02 0.344E-03 -.927E-04 0.160E-03
0.663E+02 -.115E+03 0.242E+03 -.320E+02 0.107E+03 -.240E+03 -.342E+02 0.825E+01 -.162E+01 0.382E-04 -.107E-03 0.452E-04
0.236E+03 -.227E+03 -.553E+02 -.220E+03 0.261E+03 0.475E+02 -.159E+02 -.336E+02 0.765E+01 0.505E-04 -.154E-03 0.109E-03
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-.359E+01 0.607E+02 -.155E+02 0.324E+01 -.621E+02 0.163E+02 0.491E+00 0.158E+01 -.111E+01 -.329E-04 0.120E-03 0.138E-03
0.955E+02 0.418E+02 -.205E+03 -.942E+02 -.574E+02 0.208E+03 -.147E+01 0.156E+02 -.337E+01 0.989E-05 0.775E-04 -.144E-03
-.509E+01 -.136E+03 0.101E+03 -.107E+02 0.138E+03 -.115E+03 0.164E+02 -.238E+01 0.135E+02 -.421E-03 -.572E-04 -.551E-05
-.406E+02 0.129E+03 0.524E+01 0.392E+02 -.130E+03 -.584E+01 0.951E+00 0.196E+00 -.303E+00 -.117E-03 0.265E-03 0.285E-03
-.696E+02 0.811E+02 -.209E+03 0.562E+02 -.866E+02 0.212E+03 0.120E+02 0.459E+01 -.476E+01 -.163E-04 0.564E-04 0.350E-03
-.739E+02 0.183E+03 0.100E+03 0.610E+02 -.184E+03 -.106E+03 0.139E+02 0.993E+00 0.548E+01 0.116E-03 -.708E-04 -.524E-05
0.445E+02 0.274E+02 -.723E+02 -.461E+02 -.301E+02 0.766E+02 0.161E+01 0.268E+01 -.426E+01 0.107E-04 0.321E-05 0.122E-04
0.934E+01 -.743E+02 -.421E+02 -.818E+01 0.792E+02 0.439E+02 -.119E+01 -.484E+01 -.175E+01 0.110E-04 -.158E-04 0.162E-04
0.449E+02 -.499E+02 0.769E+02 -.507E+02 0.535E+02 -.807E+02 0.594E+01 -.368E+01 0.383E+01 0.108E-04 -.841E-05 0.795E-05
0.273E+02 0.636E+02 -.494E+02 -.281E+02 -.659E+02 0.542E+02 0.750E+00 0.232E+01 -.478E+01 0.235E-04 0.641E-05 0.894E-05
-.354E+02 0.606E+02 0.336E+02 0.399E+02 -.625E+02 -.356E+02 -.461E+01 0.191E+01 0.196E+01 0.146E-04 0.357E-05 0.211E-04
0.500E+02 0.582E+02 0.414E+02 -.539E+02 -.599E+02 -.447E+02 0.387E+01 0.167E+01 0.331E+01 0.162E-04 -.734E-06 0.954E-05
0.723E+02 0.140E+02 0.471E+02 -.763E+02 -.134E+02 -.509E+02 0.391E+01 -.606E+00 0.369E+01 0.820E-05 0.305E-05 0.155E-05
0.572E+02 0.403E+02 -.477E+02 -.596E+02 -.420E+02 0.523E+02 0.229E+01 0.174E+01 -.454E+01 0.742E-05 0.831E-05 0.120E-04
0.371E+01 0.681E+02 0.276E+02 -.465E+00 -.722E+02 -.294E+02 -.321E+01 0.400E+01 0.174E+01 0.900E-05 0.482E-05 0.270E-05
0.661E+02 -.603E+02 0.929E+02 -.710E+02 0.645E+02 -.988E+02 0.476E+01 -.404E+01 0.570E+01 0.870E-05 -.153E-04 -.158E-05
0.114E+03 0.230E+01 -.448E+02 -.121E+03 -.441E+01 0.482E+02 0.742E+01 0.206E+01 -.334E+01 -.246E-04 -.270E-04 0.339E-04
-.879E+01 -.352E+02 0.498E+02 0.983E+01 0.361E+02 -.530E+02 -.112E+01 -.908E+00 0.297E+01 0.226E-04 -.299E-04 0.592E-04
0.900E+01 -.626E+02 -.290E+02 -.901E+01 0.650E+02 0.309E+02 0.151E-01 -.239E+01 -.192E+01 0.236E-04 -.571E-04 0.325E-05
-.148E+02 0.358E+02 -.998E+01 0.169E+02 -.379E+02 0.121E+02 -.182E+01 0.187E+01 -.181E+01 -.118E-03 0.500E-04 -.179E-04
-.630E+01 0.283E+02 0.543E+02 0.633E+01 -.292E+02 -.567E+02 -.153E+00 0.104E+01 0.274E+01 -.531E-04 0.377E-04 0.497E-04
0.270E+02 0.605E+02 -.295E+01 -.291E+02 -.628E+02 0.171E+01 0.199E+01 0.212E+01 0.120E+01 0.247E-04 0.583E-04 0.648E-05
-.167E+02 0.430E+02 -.324E+02 0.191E+02 -.444E+02 0.335E+02 -.245E+01 0.140E+01 -.125E+01 -.626E-04 0.605E-04 -.428E-04
0.857E+02 -.192E+02 -.267E+02 -.921E+02 0.213E+02 0.256E+02 0.659E+01 -.222E+01 0.111E+01 0.680E-04 -.670E-05 -.880E-05
-.179E+02 -.442E+02 -.786E+02 0.212E+02 0.485E+02 0.832E+02 -.328E+01 -.432E+01 -.471E+01 -.300E-04 -.196E-04 -.661E-04
-.557E+02 -.301E+02 0.515E+02 0.619E+02 0.316E+02 -.545E+02 -.628E+01 -.125E+01 0.292E+01 -.786E-04 -.315E-05 0.784E-05
0.797E+01 -.655E+02 -.578E+02 -.857E+01 0.699E+02 0.651E+02 0.657E+00 -.388E+01 -.645E+01 -.613E-04 -.381E-04 -.257E-04
-.215E+02 -.114E+02 -.851E+02 0.208E+02 0.115E+02 0.902E+02 0.804E+00 -.964E-01 -.514E+01 -.563E-05 0.180E-04 0.162E-04
-.958E+02 0.138E+02 -.743E+01 0.101E+03 -.153E+02 0.667E+01 -.508E+01 0.149E+01 0.729E+00 0.333E-05 0.119E-04 0.457E-06
-.389E+02 -.596E+02 0.824E+02 0.425E+02 0.666E+02 -.863E+02 -.347E+01 -.661E+01 0.381E+01 -.185E-04 -.995E-05 -.823E-05
0.913E+01 -.121E+02 -.845E+02 -.885E+01 0.119E+02 0.899E+02 -.172E+00 0.167E+00 -.544E+01 -.252E-04 0.232E-04 0.228E-04
0.401E+02 0.310E+02 -.313E+01 -.432E+02 -.356E+02 0.141E+01 0.257E+01 0.448E+01 0.186E+01 -.581E-04 0.346E-04 -.341E-05
0.457E+02 -.595E+02 -.729E+01 -.480E+02 0.629E+02 0.619E+01 0.265E+01 -.401E+01 0.133E+01 -.370E-04 0.123E-04 0.353E-06
0.117E+02 -.818E+02 0.139E+02 -.118E+02 0.867E+02 -.160E+02 0.231E+00 -.490E+01 0.210E+01 -.797E-05 -.355E-04 0.183E-04
0.429E+01 -.361E+02 -.731E+02 -.408E+01 0.367E+02 0.783E+02 -.193E+00 -.605E+00 -.530E+01 -.834E-05 -.104E-04 0.127E-04
0.621E+02 -.150E+02 -.107E+00 -.667E+02 0.127E+02 -.976E+00 0.475E+01 0.227E+01 0.107E+01 -.500E-05 -.571E-05 0.115E-04
-.344E+02 -.872E+02 0.887E+02 0.363E+02 0.933E+02 -.938E+02 -.194E+01 -.614E+01 0.519E+01 -.301E-05 -.154E-04 -.162E-04
-.370E+02 -.874E+02 -.732E+02 0.373E+02 0.927E+02 0.787E+02 -.298E+00 -.560E+01 -.579E+01 -.133E-04 0.109E-05 0.392E-04
-.466E+02 0.150E+02 0.524E+02 0.474E+02 -.152E+02 -.559E+02 -.723E+00 0.149E+00 0.311E+01 0.642E-04 0.626E-04 -.480E-04
-.717E+02 0.267E+02 -.190E+02 0.741E+02 -.276E+02 0.206E+02 -.237E+01 0.811E+00 -.173E+01 0.711E-04 0.175E-04 0.428E-04
0.361E+02 0.446E+02 -.622E+00 -.388E+02 -.459E+02 0.167E+01 0.260E+01 0.135E+01 -.108E+01 -.140E-03 -.738E-05 0.190E-04
0.568E+01 0.773E+00 0.529E+02 -.633E+01 0.150E+01 -.559E+02 0.542E+00 -.195E+01 0.262E+01 -.789E-04 0.792E-04 -.681E-04
0.351E+02 -.180E+01 -.287E+02 -.371E+02 0.347E+01 0.290E+02 0.222E+01 -.193E+01 -.246E+00 -.570E-04 0.348E-04 0.503E-04
0.175E+02 0.580E+02 -.251E+02 -.187E+02 -.613E+02 0.256E+02 0.116E+01 0.295E+01 -.406E+00 -.342E-04 -.166E-04 0.661E-04
-.266E+02 -.596E+02 -.566E+02 0.280E+02 0.684E+02 0.588E+02 -.113E+01 -.758E+01 -.187E+01 -.226E-04 -.140E-03 0.683E-05
-.768E+02 0.599E+02 -.458E+02 0.836E+02 -.649E+02 0.477E+02 -.597E+01 0.462E+01 -.160E+01 -.115E-03 0.104E-03 0.104E-04
-.697E+02 0.123E+02 0.636E+02 0.739E+02 -.111E+02 -.675E+02 -.484E+01 -.138E+01 0.443E+01 0.200E-03 0.546E-04 -.171E-03
-.352E+02 0.837E+02 -.308E+02 0.370E+02 -.888E+02 0.347E+02 -.195E+01 0.539E+01 -.402E+01 0.781E-04 -.200E-03 0.150E-03
-----------------------------------------------------------------------------------------------
0.335E+02 -.533E+02 -.358E+02 0.561E-12 -.369E-12 -.398E-12 -.335E+02 0.533E+02 0.358E+02 -.742E-03 0.134E-02 0.223E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42453 10.54159 4.85295 0.074672 -0.003757 -0.024200
7.97834 7.92721 4.14324 0.087080 -0.002704 0.054436
4.07875 9.11052 3.38181 0.054905 0.040455 0.007854
19.54137 12.80677 7.32262 -0.016299 0.312483 0.159981
16.73570 11.62140 7.61799 -0.560598 0.818915 -0.410080
17.89985 15.51793 7.31564 -0.034322 0.019422 0.052429
8.04411 9.79449 4.24088 -0.594975 -0.238161 -0.405680
5.02489 10.70372 3.64849 -0.048616 0.129671 -0.045345
10.75650 10.79259 5.36910 -0.340743 -0.250795 0.164489
13.34079 9.45797 5.24284 -0.330874 -0.018582 -0.442051
11.19856 8.42736 7.23414 -0.011608 -0.037009 0.428846
18.33455 11.54363 6.69055 0.069259 -0.659170 0.504740
19.35262 14.53436 6.64165 -0.008468 -0.011550 -0.091992
19.13172 8.44187 6.54542 0.123495 0.217139 0.717256
17.14520 6.42150 5.46643 0.342572 0.224475 1.339201
17.01208 7.31255 8.41570 0.128415 0.946919 0.439987
8.41393 10.40838 2.75014 -0.070725 0.119249 -0.070448
9.19683 10.23008 5.30698 0.601235 0.265448 0.391468
5.74542 11.24391 2.23219 0.119293 -0.151187 0.238522
3.95658 11.91388 4.08366 0.165696 -0.024513 -0.103475
18.01895 11.71028 5.08860 -0.161882 -0.289947 -0.227976
18.89424 10.01055 6.98452 0.069794 0.222470 -0.183285
19.19622 14.30237 4.98768 0.061434 0.011904 0.004478
20.76057 15.39959 6.84921 0.024858 0.368829 0.283535
11.75760 9.48848 5.97420 0.135953 0.205856 -0.334187
10.33785 9.19169 8.53105 -0.251849 0.085436 -0.164032
13.73643 11.13597 5.11346 0.629810 -0.477639 -0.662157
17.76034 7.43020 6.84018 -0.384414 -0.623103 -0.903278
18.09027 7.72362 9.72403 -1.418152 -0.991029 -0.924891
18.17679 5.16270 4.92331 0.945694 -0.236833 -0.570009
6.08117 9.97702 5.73427 -0.028429 -0.029630 0.057275
6.67133 11.55742 5.20960 -0.023416 0.010343 -0.006357
7.66620 10.85830 2.29857 0.091009 -0.088372 0.078297
7.81671 7.45921 5.12700 0.005033 0.025285 -0.023516
8.92882 7.54030 3.74004 -0.044320 0.015543 0.022723
7.17628 7.59598 3.46770 -0.025385 -0.009553 -0.021279
3.28598 9.24391 2.63418 -0.078163 -0.006232 -0.066879
3.61070 8.76870 4.31600 -0.038579 -0.027755 0.055063
4.73830 8.30424 3.03139 0.033462 -0.013503 -0.016768
5.18187 11.69848 1.59376 -0.145764 0.120153 -0.166029
3.11013 11.64801 4.46572 -0.145019 -0.041654 0.060599
11.23838 11.18588 4.03405 -0.083156 0.051116 -0.208877
10.75406 11.95607 6.31049 0.010192 -0.051479 -0.044543
14.18483 8.59188 6.07999 0.304550 -0.271948 0.278910
13.41637 8.91614 3.82384 -0.121272 0.113577 0.357856
10.25774 7.43223 6.66905 -0.111141 -0.126787 -0.041302
12.39698 7.75856 7.83110 -0.058720 0.048450 -0.087713
9.38459 9.52675 8.36288 0.214098 -0.119986 0.019433
10.80564 9.81460 9.18599 0.087097 -0.031367 -0.021549
14.65788 11.31119 4.70223 -0.098405 0.232656 -0.076604
13.66474 11.63768 5.97635 0.061775 0.529839 0.803115
19.36527 12.83585 8.41568 0.164921 0.039854 -0.073977
20.58862 12.50417 7.16282 -0.007385 -0.029025 -0.034341
18.43229 12.47992 4.66830 0.146148 0.390392 -0.178940
16.78402 11.58721 8.71248 0.106130 -0.087808 0.022858
16.22034 10.73088 7.24379 -0.458340 -0.109946 0.145400
16.14341 12.53033 7.31790 0.295182 -0.620739 0.225434
17.86623 16.52986 6.87626 0.051579 -0.075785 -0.003910
17.95554 15.63851 8.41068 0.022238 -0.025102 -0.037210
16.93158 15.04009 7.09239 0.100668 -0.036229 -0.007496
19.42588 15.03980 4.39858 -0.018356 -0.026143 0.067021
20.76746 16.07223 7.55793 0.019947 -0.234261 -0.286055
19.45376 8.34650 5.11318 0.084833 -0.062997 -0.418703
20.30315 8.02678 7.38161 -0.031197 -0.077494 -0.137403
15.90802 5.78665 5.99853 -0.057316 0.036506 -0.031869
16.91661 7.27939 4.31101 -0.105523 0.324515 -0.444025
15.87854 8.30976 8.53959 0.217239 -0.256194 -0.034463
16.50134 5.94272 8.59044 -0.047951 -0.328629 0.044579
18.24339 8.67351 9.95076 0.282463 1.191547 0.332938
18.86855 7.13662 9.92222 0.854099 -0.450800 0.274271
18.93597 5.38256 4.24883 -0.636502 -0.147818 0.526750
18.47010 4.38301 5.52127 -0.188966 0.284769 -0.126848
-----------------------------------------------------------------------------------
total drift: 0.008004 -0.027965 -0.004507
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1135561389 eV
energy without entropy= -383.1632412363 energy(sigma->0) = -383.13011784
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
2 0.672 1.503 0.017 2.192
3 0.672 1.507 0.017 2.196
4 0.672 1.498 0.013 2.183
5 0.672 1.506 0.017 2.195
6 0.671 1.499 0.017 2.187
7 0.668 0.971 0.344 1.982
8 0.673 0.958 0.316 1.947
9 0.680 0.960 0.263 1.903
10 0.683 0.988 0.237 1.908
11 0.679 0.984 0.238 1.901
12 0.669 0.975 0.345 1.989
13 0.672 0.955 0.316 1.942
14 0.674 0.971 0.278 1.923
15 0.681 0.976 0.227 1.884
16 0.679 0.975 0.232 1.886
17 1.243 2.949 0.010 4.202
18 1.237 2.976 0.005 4.219
19 1.242 2.954 0.010 4.206
20 1.245 2.944 0.011 4.200
21 1.243 2.961 0.011 4.215
22 1.234 2.973 0.004 4.212
23 1.241 2.951 0.010 4.203
24 1.246 2.939 0.010 4.195
25 0.974 2.201 0.006 3.180
26 0.964 2.225 0.014 3.203
27 0.976 2.228 0.016 3.220
28 0.974 2.183 0.006 3.163
29 0.961 2.261 0.015 3.237
30 0.963 2.223 0.013 3.199
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.156 0.006 0.000 0.162
41 0.156 0.006 0.000 0.162
42 0.153 0.001 0.000 0.153
43 0.152 0.001 0.000 0.152
44 0.155 0.001 0.000 0.155
45 0.148 0.001 0.000 0.149
46 0.153 0.001 0.000 0.154
47 0.151 0.001 0.000 0.151
48 0.159 0.004 0.000 0.163
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.164
51 0.167 0.004 0.000 0.171
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.151 0.006 0.000 0.158
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.165
57 0.157 0.002 0.000 0.159
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.153 0.006 0.000 0.159
63 0.155 0.001 0.000 0.155
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.155 0.001 0.000 0.155
67 0.150 0.001 0.000 0.150
68 0.154 0.001 0.000 0.154
69 0.168 0.005 0.000 0.173
70 0.167 0.004 0.000 0.172
71 0.155 0.004 0.000 0.159
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.14 55.80 3.04 91.98
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 704.068
User time (sec): 634.370
System time (sec): 69.698
Elapsed time (sec): 706.495
Maximum memory used (kb): 1304236.
Average memory used (kb): N/A
Minor page faults: 380067
Major page faults: 0
Voluntary context switches: 12367