iterations/neb0_image04_iter68_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 12:45:52
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 0.211 0.528 0.319- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.263 0.397 0.271- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.555 0.580 0.501- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.600 0.775 0.493- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 43 1.49 42 1.49 18 1.65 25 1.75
10 0.444 0.475 0.350- 45 1.49 44 1.51 27 1.73 25 1.74
11 0.370 0.422 0.478- 47 1.48 46 1.49 26 1.72 25 1.76
12 0.612 0.575 0.448- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.648 0.726 0.448- 24 1.66 23 1.67 4 1.86 6 1.87
14 0.641 0.421 0.442- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.575 0.321 0.372- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.571 0.366 0.567- 67 1.50 68 1.50 29 1.71 28 1.76
17 0.277 0.522 0.178- 33 0.98 7 1.65
18 0.304 0.511 0.348- 9 1.65 7 1.65
19 0.188 0.562 0.144- 40 0.96 8 1.68
20 0.129 0.597 0.266- 41 0.96 8 1.67
21 0.606 0.583 0.339- 54 0.98 12 1.66
22 0.631 0.500 0.471- 14 1.65 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.67
24 0.695 0.768 0.464- 62 0.98 13 1.66
25 0.390 0.476 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.563- 49 1.01 48 1.02 11 1.72
27 0.464 0.556 0.352- 51 1.01 50 1.02 10 1.73
28 0.595 0.370 0.460- 14 1.74 15 1.76 16 1.76
29 0.605 0.385 0.654- 69 1.02 70 1.02 16 1.71
30 0.610 0.258 0.334- 72 1.01 71 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.11
33 0.252 0.543 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.585 0.101- 19 0.96
41 0.100 0.584 0.292- 20 0.96
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.415- 9 1.49
44 0.470 0.424 0.405- 10 1.51
45 0.446 0.454 0.255- 10 1.49
46 0.339 0.373 0.438- 11 1.49
47 0.410 0.389 0.516- 11 1.48
48 0.309 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.01
50 0.489 0.569 0.311- 27 1.02
51 0.466 0.579 0.412- 27 1.01
52 0.647 0.641 0.567- 4 1.10
53 0.685 0.621 0.482- 4 1.10
54 0.619 0.625 0.315- 21 0.98
55 0.556 0.573 0.574- 5 1.10
56 0.534 0.541 0.473- 5 1.10
57 0.539 0.629 0.487- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.566- 6 1.10
60 0.568 0.751 0.478- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.510- 24 0.98
63 0.652 0.417 0.346- 14 1.49
64 0.680 0.401 0.497- 14 1.49
65 0.534 0.289 0.405- 15 1.49
66 0.567 0.364 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.50
68 0.554 0.296 0.578- 16 1.50
69 0.612 0.434 0.668- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.289- 30 1.02
72 0.619 0.220 0.375- 30 1.01
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)
0.210856710 0.527629040 0.318624610
0.262641630 0.396926130 0.270673370
0.132462030 0.456461990 0.220296050
0.651212280 0.639251480 0.493819550
0.555424250 0.580354970 0.501158950
0.599676210 0.775339660 0.492920630
0.264402070 0.490065820 0.276686770
0.164122770 0.536136690 0.238019180
0.355604920 0.540171640 0.353073410
0.443757470 0.474528910 0.350144550
0.370210660 0.422302970 0.478136070
0.611509710 0.574763210 0.448066000
0.647607320 0.725588620 0.448140430
0.640759700 0.421490820 0.442450840
0.575267480 0.320938500 0.371669270
0.570517030 0.366100600 0.566828430
0.277016270 0.522072390 0.178208280
0.304042280 0.511481480 0.347888030
0.188299960 0.562450410 0.143560470
0.128569510 0.596790520 0.265976930
0.606175210 0.583187260 0.338792580
0.631461560 0.499867030 0.470608930
0.643595790 0.713916640 0.338096930
0.694706530 0.767850780 0.463525280
0.390008730 0.476473500 0.394160160
0.341222540 0.460561460 0.562914460
0.463666380 0.555740180 0.352265410
0.594983290 0.370187570 0.460418570
0.605388230 0.384981480 0.653553530
0.610174320 0.257885000 0.334148780
0.199238120 0.499237740 0.377367370
0.218897830 0.578575220 0.342424480
0.251714090 0.543394260 0.148152960
0.257323890 0.373981010 0.336414510
0.294326120 0.377867830 0.243949220
0.235897940 0.380243770 0.225773520
0.105946750 0.462816730 0.170167460
0.116860860 0.439030950 0.282650100
0.154743760 0.416388620 0.196845100
0.169809470 0.585394400 0.100752850
0.100386120 0.584034020 0.291583690
0.372134600 0.560397700 0.263054750
0.354945990 0.598643120 0.414888940
0.469722360 0.424464570 0.404954950
0.445706480 0.453987220 0.254853970
0.338928260 0.373084030 0.437858410
0.409895990 0.388752230 0.516476030
0.309489020 0.476547880 0.551816000
0.357119300 0.490860880 0.606809910
0.489366830 0.569038180 0.311039420
0.466323460 0.579470370 0.411592090
0.646993210 0.640674400 0.566870770
0.685448260 0.621363110 0.481643270
0.619171880 0.624535020 0.315099030
0.556435360 0.573024940 0.573765980
0.534425300 0.540605890 0.472822710
0.539326950 0.628677010 0.487144820
0.598849450 0.825788320 0.463510700
0.601762670 0.780987970 0.565922980
0.567560170 0.751253080 0.477935730
0.650948010 0.751477990 0.299705330
0.695088300 0.802316090 0.509765870
0.652019340 0.416659580 0.345858490
0.679685600 0.400589850 0.497351450
0.533664750 0.288915760 0.404550570
0.567193020 0.363607520 0.292183640
0.532791800 0.414866890 0.573645420
0.553543800 0.296197050 0.578334190
0.611994790 0.433570820 0.668482750
0.632647980 0.356188180 0.667143420
0.634680660 0.268718620 0.289290000
0.619326410 0.219577410 0.374528810
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)
0.21085671 0.52762904 0.31862461
0.26264163 0.39692613 0.27067337
0.13246203 0.45646199 0.22029605
0.65121228 0.63925148 0.49381955
0.55542425 0.58035497 0.50115895
0.59967621 0.77533966 0.49292063
0.26440207 0.49006582 0.27668677
0.16412277 0.53613669 0.23801918
0.35560492 0.54017164 0.35307341
0.44375747 0.47452891 0.35014455
0.37021066 0.42230297 0.47813607
0.61150971 0.57476321 0.44806600
0.64760732 0.72558862 0.44814043
0.64075970 0.42149082 0.44245084
0.57526748 0.32093850 0.37166927
0.57051703 0.36610060 0.56682843
0.27701627 0.52207239 0.17820828
0.30404228 0.51148148 0.34788803
0.18829996 0.56245041 0.14356047
0.12856951 0.59679052 0.26597693
0.60617521 0.58318726 0.33879258
0.63146156 0.49986703 0.47060893
0.64359579 0.71391664 0.33809693
0.69470653 0.76785078 0.46352528
0.39000873 0.47647350 0.39416016
0.34122254 0.46056146 0.56291446
0.46366638 0.55574018 0.35226541
0.59498329 0.37018757 0.46041857
0.60538823 0.38498148 0.65355353
0.61017432 0.25788500 0.33414878
0.19923812 0.49923774 0.37736737
0.21889783 0.57857522 0.34242448
0.25171409 0.54339426 0.14815296
0.25732389 0.37398101 0.33641451
0.29432612 0.37786783 0.24394922
0.23589794 0.38024377 0.22577352
0.10594675 0.46281673 0.17016746
0.11686086 0.43903095 0.28265010
0.15474376 0.41638862 0.19684510
0.16980947 0.58539440 0.10075285
0.10038612 0.58403402 0.29158369
0.37213460 0.56039770 0.26305475
0.35494599 0.59864312 0.41488894
0.46972236 0.42446457 0.40495495
0.44570648 0.45398722 0.25485397
0.33892826 0.37308403 0.43785841
0.40989599 0.38875223 0.51647603
0.30948902 0.47654788 0.55181600
0.35711930 0.49086088 0.60680991
0.48936683 0.56903818 0.31103942
0.46632346 0.57947037 0.41159209
0.64699321 0.64067440 0.56687077
0.68544826 0.62136311 0.48164327
0.61917188 0.62453502 0.31509903
0.55643536 0.57302494 0.57376598
0.53442530 0.54060589 0.47282271
0.53932695 0.62867701 0.48714482
0.59884945 0.82578832 0.46351070
0.60176267 0.78098797 0.56592298
0.56756017 0.75125308 0.47793573
0.65094801 0.75147799 0.29970533
0.69508830 0.80231609 0.50976587
0.65201934 0.41665958 0.34585849
0.67968560 0.40058985 0.49735145
0.53366475 0.28891576 0.40455057
0.56719302 0.36360752 0.29218364
0.53279180 0.41486689 0.57364542
0.55354380 0.29619705 0.57833419
0.61199479 0.43357082 0.66848275
0.63264798 0.35618818 0.66714342
0.63468066 0.26871862 0.28929000
0.61932641 0.21957741 0.37452881
position of ions in cartesian coordinates (Angst):
6.32570130 10.55258080 4.77936915
7.87924890 7.93852260 4.06010055
3.97386090 9.12923980 3.30444075
19.53636840 12.78502960 7.40729325
16.66272750 11.60709940 7.51738425
17.99028630 15.50679320 7.39380945
7.93206210 9.80131640 4.15030155
4.92368310 10.72273380 3.57028770
10.66814760 10.80343280 5.29610115
13.31272410 9.49057820 5.25216825
11.10631980 8.44605940 7.17204105
18.34529130 11.49526420 6.72099000
19.42821960 14.51177240 6.72210645
19.22279100 8.42981640 6.63676260
17.25802440 6.41877000 5.57503905
17.11551090 7.32201200 8.50242645
8.31048810 10.44144780 2.67312420
9.12126840 10.22962960 5.21832045
5.64899880 11.24900820 2.15340705
3.85708530 11.93581040 3.98965395
18.18525630 11.66374520 5.08188870
18.94384680 9.99734060 7.05913395
19.30787370 14.27833280 5.07145395
20.84119590 15.35701560 6.95287920
11.70026190 9.52947000 5.91240240
10.23667620 9.21122920 8.44371690
13.90999140 11.11480360 5.28398115
17.84949870 7.40375140 6.90627855
18.16164690 7.69962960 9.80330295
18.30522960 5.15770000 5.01223170
5.97714360 9.98475480 5.66051055
6.56693490 11.57150440 5.13636720
7.55142270 10.86788520 2.22229440
7.71971670 7.47962020 5.04621765
8.82978360 7.55735660 3.65923830
7.07693820 7.60487540 3.38660280
3.17840250 9.25633460 2.55251190
3.50582580 8.78061900 4.23975150
4.64231280 8.32777240 2.95267650
5.09428410 11.70788800 1.51129275
3.01158360 11.68068040 4.37375535
11.16403800 11.20795400 3.94582125
10.64837970 11.97286240 6.22333410
14.09167080 8.48929140 6.07432425
13.37119440 9.07974440 3.82280955
10.16784780 7.46168060 6.56787615
12.29687970 7.77504460 7.74714045
9.28467060 9.53095760 8.27724000
10.71357900 9.81721760 9.10214865
14.68100490 11.38076360 4.66559130
13.98970380 11.58940740 6.17388135
19.40979630 12.81348800 8.50306155
20.56344780 12.42726220 7.22464905
18.57515640 12.49070040 4.72648545
16.69306080 11.46049880 8.60648970
16.03275900 10.81211780 7.09234065
16.17980850 12.57354020 7.30717230
17.96548350 16.51576640 6.95266050
18.05288010 15.61975940 8.48884470
17.02680510 15.02506160 7.16903595
19.52844030 15.02955980 4.49557995
20.85264900 16.04632180 7.64648805
19.56058020 8.33319160 5.18787735
20.39056800 8.01179700 7.46027175
16.00994250 5.77831520 6.06825855
17.01579060 7.27215040 4.38275460
15.98375400 8.29733780 8.60468130
16.60631400 5.92394100 8.67501285
18.35984370 8.67141640 10.02724125
18.97943940 7.12376360 10.00715130
19.04041980 5.37437240 4.33935000
18.57979230 4.39154820 5.61793215
--------------------------------------------------------------------------------------------------------
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 563029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. 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 2399
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448658E+04 (-0.4420254E+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 = 14386.08708551
-Hartree energ DENC = -19904.11519529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87041347
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01248241
eigenvalues EBANDS = -1103.04662763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.65811065 eV
energy without entropy = 1448.64562824 energy(sigma->0) = 1448.65394985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224816E+04 (-0.1148888E+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 = 14386.08708551
-Hartree energ DENC = -19904.11519529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87041347
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05672304
eigenvalues EBANDS = -2327.90682764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.84215126 eV
energy without entropy = 223.78542822 energy(sigma->0) = 223.82324358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5868708E+03 (-0.5838117E+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 = 14386.08708551
-Hartree energ DENC = -19904.11519529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87041347
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02871371
eigenvalues EBANDS = -2914.74963724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.02866767 eV
energy without entropy = -363.05738137 energy(sigma->0) = -363.03823890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7035246E+02 (-0.7011297E+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 = 14386.08708551
-Hartree energ DENC = -19904.11519529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87041347
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03936007
eigenvalues EBANDS = -2985.11274741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38113147 eV
energy without entropy = -433.42049154 energy(sigma->0) = -433.39425149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1589213E+01 (-0.1586651E+01)
number of electron 184.0000013 magnetization
augmentation part 8.2842917 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -19904.11519529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87041347
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03967230
eigenvalues EBANDS = -2986.70227279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97034463 eV
energy without entropy = -435.01001693 energy(sigma->0) = -434.98356873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4592564E+02 (-0.1479184E+02)
number of electron 184.0000008 magnetization
augmentation part 6.3918391 magnetization
Broyden mixing:
rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01
rms(prec ) = 0.21178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20332.69926009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.16601754
PAW double counting = 10124.03726843 -9978.54634528
entropy T*S EENTRO = 0.04070950
eigenvalues EBANDS = -2532.37189046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04470926 eV
energy without entropy = -389.08541877 energy(sigma->0) = -389.05827910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3464947E+01 (-0.1336871E+01)
number of electron 184.0000007 magnetization
augmentation part 6.0992413 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20475.77820634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.37472886
PAW double counting = 15023.38061353 -14878.61375795
entropy T*S EENTRO = 0.02568124
eigenvalues EBANDS = -2393.29761282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57976237 eV
energy without entropy = -385.60544361 energy(sigma->0) = -385.58832278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1473076E+01 (-0.2062342E+00)
number of electron 184.0000006 magnetization
augmentation part 6.1960533 magnetization
Broyden mixing:
rms(total) = 0.42955E+00 rms(broyden)= 0.42949E+00
rms(prec ) = 0.44839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
2.2843 1.0744 1.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20549.16845976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34927145
PAW double counting = 17239.87985938 -17095.32131399
entropy T*S EENTRO = 0.03702193
eigenvalues EBANDS = -2322.21185612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10668601 eV
energy without entropy = -384.14370794 energy(sigma->0) = -384.11902666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5609984E+00 (-0.8911919E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1667249 magnetization
Broyden mixing:
rms(total) = 0.11347E+00 rms(broyden)= 0.11335E+00
rms(prec ) = 0.13350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
2.2868 1.1519 0.9726 0.9726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20633.04037490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56202773
PAW double counting = 18942.37820097 -18798.13001198
entropy T*S EENTRO = 0.03190037
eigenvalues EBANDS = -2241.67622088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54568759 eV
energy without entropy = -383.57758795 energy(sigma->0) = -383.55632104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4752779E-01 (-0.3601980E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1586906 magnetization
Broyden mixing:
rms(total) = 0.97833E-01 rms(broyden)= 0.97663E-01
rms(prec ) = 0.11445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2022
2.3078 1.1426 0.9584 0.8012 0.8012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20651.65522562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01389327
PAW double counting = 18986.76638675 -18842.47968644
entropy T*S EENTRO = 0.03827102
eigenvalues EBANDS = -2223.51058988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49815979 eV
energy without entropy = -383.53643082 energy(sigma->0) = -383.51091680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3017309E-01 (-0.1316625E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1562988 magnetization
Broyden mixing:
rms(total) = 0.66228E-01 rms(broyden)= 0.66083E-01
rms(prec ) = 0.82377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
2.1904 1.6091 1.0574 1.0574 0.6420 0.6420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20659.86066076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19560166
PAW double counting = 19009.68799754 -18865.37944986
entropy T*S EENTRO = 0.04152541
eigenvalues EBANDS = -2215.48179180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46798670 eV
energy without entropy = -383.50951212 energy(sigma->0) = -383.48182851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2171466E-01 (-0.1883172E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1530760 magnetization
Broyden mixing:
rms(total) = 0.52266E-01 rms(broyden)= 0.52163E-01
rms(prec ) = 0.67101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
2.3717 2.3717 1.1166 1.1166 0.9107 0.6031 0.6031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20675.55263435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44753769
PAW double counting = 18989.79676766 -18845.43115070
entropy T*S EENTRO = 0.04222547
eigenvalues EBANDS = -2200.07780892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44627205 eV
energy without entropy = -383.48849751 energy(sigma->0) = -383.46034720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1716372E-01 (-0.1082939E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1509868 magnetization
Broyden mixing:
rms(total) = 0.61052E-01 rms(broyden)= 0.60888E-01
rms(prec ) = 0.71897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
2.5013 2.5013 1.1300 1.1300 0.9518 0.6359 0.6359 0.4198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20699.08134606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84074586
PAW double counting = 18981.55696611 -18837.13085798
entropy T*S EENTRO = 0.04243252
eigenvalues EBANDS = -2176.98583986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42910832 eV
energy without entropy = -383.47154084 energy(sigma->0) = -383.44325249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.9001540E-03 (-0.1133697E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1536798 magnetization
Broyden mixing:
rms(total) = 0.70906E-01 rms(broyden)= 0.70682E-01
rms(prec ) = 0.79173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
2.6170 2.6170 1.1008 1.1008 0.9393 0.7556 0.7556 0.4196 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20706.04204283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93119149
PAW double counting = 18973.01999437 -18828.58096331
entropy T*S EENTRO = 0.04408358
eigenvalues EBANDS = -2170.13106288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43000848 eV
energy without entropy = -383.47409206 energy(sigma->0) = -383.44470300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3364415E-02 (-0.9373518E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1507150 magnetization
Broyden mixing:
rms(total) = 0.39578E-01 rms(broyden)= 0.39530E-01
rms(prec ) = 0.46302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
3.0919 2.5572 1.0889 1.0889 1.0428 0.8092 0.8092 0.5325 0.4101 0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20712.87244086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02266577
PAW double counting = 18960.54448741 -18816.09977399
entropy T*S EENTRO = 0.04325658
eigenvalues EBANDS = -2163.39363008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42664406 eV
energy without entropy = -383.46990064 energy(sigma->0) = -383.44106292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3172611E-02 (-0.5143319E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1488479 magnetization
Broyden mixing:
rms(total) = 0.26616E-01 rms(broyden)= 0.26597E-01
rms(prec ) = 0.31937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
3.3879 2.4905 1.2076 1.2076 1.1408 0.7668 0.7668 0.6892 0.6892 0.4495
0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20721.31832645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12105654
PAW double counting = 18944.63625472 -18800.18096517
entropy T*S EENTRO = 0.04216864
eigenvalues EBANDS = -2155.05879606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42981667 eV
energy without entropy = -383.47198531 energy(sigma->0) = -383.44387289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9573640E-02 (-0.4804791E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1476635 magnetization
Broyden mixing:
rms(total) = 0.12107E-01 rms(broyden)= 0.11962E-01
rms(prec ) = 0.16033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
4.0602 2.4723 1.7623 1.1193 1.1193 0.9062 0.9062 0.7396 0.7396 0.5871
0.4540 0.4540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20729.29803642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18451986
PAW double counting = 18933.59790408 -18789.13994533
entropy T*S EENTRO = 0.04085296
eigenvalues EBANDS = -2147.15347656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43939031 eV
energy without entropy = -383.48024327 energy(sigma->0) = -383.45300796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9830098E-02 (-0.2486339E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1477290 magnetization
Broyden mixing:
rms(total) = 0.89905E-02 rms(broyden)= 0.89842E-02
rms(prec ) = 0.11107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
4.5774 2.4339 2.2657 1.1903 1.0527 1.0527 0.8987 0.8987 0.7233 0.7233
0.5463 0.4471 0.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20736.56367787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22355878
PAW double counting = 18919.91384027 -18775.45096139
entropy T*S EENTRO = 0.04085944
eigenvalues EBANDS = -2139.94163074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44922041 eV
energy without entropy = -383.49007985 energy(sigma->0) = -383.46284022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7360635E-02 (-0.1134150E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1476844 magnetization
Broyden mixing:
rms(total) = 0.13899E-01 rms(broyden)= 0.13887E-01
rms(prec ) = 0.15649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
5.1058 2.4484 2.4484 1.1624 1.0716 1.0716 1.0771 1.0771 0.7476 0.7476
0.6834 0.5684 0.4572 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20739.80564798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23566626
PAW double counting = 18919.59618958 -18775.13360296
entropy T*S EENTRO = 0.04060304
eigenvalues EBANDS = -2136.71858008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45658104 eV
energy without entropy = -383.49718409 energy(sigma->0) = -383.47011539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7084288E-02 (-0.6587571E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1475421 magnetization
Broyden mixing:
rms(total) = 0.84973E-02 rms(broyden)= 0.84863E-02
rms(prec ) = 0.95212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5233
6.4346 3.2177 2.4357 1.8955 1.2113 1.2113 0.9325 0.9325 0.8288 0.8288
0.7399 0.7399 0.5328 0.4541 0.4541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20741.92118316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23671967
PAW double counting = 18923.38072273 -18778.91869257
entropy T*S EENTRO = 0.04075265
eigenvalues EBANDS = -2134.61077575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46366533 eV
energy without entropy = -383.50441798 energy(sigma->0) = -383.47724955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8658453E-02 (-0.7063835E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1475513 magnetization
Broyden mixing:
rms(total) = 0.29291E-02 rms(broyden)= 0.28994E-02
rms(prec ) = 0.33964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
6.6127 3.1401 2.3769 1.7140 1.2020 1.2020 1.0417 1.0417 0.8459 0.7954
0.7954 0.7400 0.7400 0.5327 0.4543 0.4543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20743.86017607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22840539
PAW double counting = 18930.96690578 -18786.50465861
entropy T*S EENTRO = 0.04071770
eigenvalues EBANDS = -2132.67230908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47232379 eV
energy without entropy = -383.51304149 energy(sigma->0) = -383.48589635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9249349E-03 (-0.1245287E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1477964 magnetization
Broyden mixing:
rms(total) = 0.20474E-02 rms(broyden)= 0.20408E-02
rms(prec ) = 0.24812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
6.7413 3.2007 2.3758 1.5267 1.5267 1.2908 1.1654 1.1654 0.9169 0.7478
0.7478 0.7619 0.7619 0.4541 0.4541 0.6234 0.5346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20743.99286888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22715303
PAW double counting = 18929.18355046 -18784.72060084
entropy T*S EENTRO = 0.04074095
eigenvalues EBANDS = -2132.54001454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47324872 eV
energy without entropy = -383.51398967 energy(sigma->0) = -383.48682904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2696463E-02 (-0.1235002E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1478591 magnetization
Broyden mixing:
rms(total) = 0.39666E-02 rms(broyden)= 0.39595E-02
rms(prec ) = 0.44262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5649
7.4465 3.5789 2.2541 2.2541 2.1077 1.2799 1.1115 1.1115 0.8881 0.8881
0.8706 0.7498 0.7498 0.7182 0.7182 0.4543 0.4543 0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20744.24531546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22347713
PAW double counting = 18930.70640588 -18786.24337906
entropy T*S EENTRO = 0.04079272
eigenvalues EBANDS = -2132.28671750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47594518 eV
energy without entropy = -383.51673791 energy(sigma->0) = -383.48954276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2222494E-02 (-0.1298325E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1477996 magnetization
Broyden mixing:
rms(total) = 0.32159E-02 rms(broyden)= 0.32155E-02
rms(prec ) = 0.35228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5984
7.7450 4.2724 2.5214 2.5214 1.4855 1.1896 1.1896 1.1251 1.1251 0.9865
0.9865 0.7625 0.7625 0.8341 0.7101 0.7101 0.4542 0.4542 0.5348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20744.53618054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22037339
PAW double counting = 18932.36059892 -18787.89740589
entropy T*S EENTRO = 0.04069142
eigenvalues EBANDS = -2131.99503609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47816768 eV
energy without entropy = -383.51885910 energy(sigma->0) = -383.49173148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7140877E-03 (-0.5023972E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1476117 magnetization
Broyden mixing:
rms(total) = 0.16344E-02 rms(broyden)= 0.16312E-02
rms(prec ) = 0.17743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5807
7.9258 4.4245 2.5438 2.5438 1.4549 1.4549 1.1753 1.1339 1.1339 0.8823
0.8823 0.7625 0.7625 0.8167 0.8167 0.7292 0.7292 0.4543 0.4543 0.5338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20744.61864906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21974494
PAW double counting = 18932.96237289 -18788.49943603
entropy T*S EENTRO = 0.04062459
eigenvalues EBANDS = -2131.91233020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47888176 eV
energy without entropy = -383.51950635 energy(sigma->0) = -383.49242329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1814579E-03 (-0.7772439E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1475701 magnetization
Broyden mixing:
rms(total) = 0.83681E-03 rms(broyden)= 0.83400E-03
rms(prec ) = 0.92589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
8.1018 4.4459 2.5642 2.5642 1.4965 1.4965 1.3273 1.0353 1.0353 1.1062
1.1062 0.8845 0.7586 0.7586 0.7924 0.7924 0.7247 0.7247 0.4543 0.4543
0.5342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20744.63252436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21929805
PAW double counting = 18932.65178541 -18788.18881154
entropy T*S EENTRO = 0.04061179
eigenvalues EBANDS = -2131.89821368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47906322 eV
energy without entropy = -383.51967502 energy(sigma->0) = -383.49260049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1355376E-03 (-0.3936477E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1475551 magnetization
Broyden mixing:
rms(total) = 0.43653E-03 rms(broyden)= 0.43437E-03
rms(prec ) = 0.51552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
8.2613 4.9613 2.5707 2.5707 1.9214 1.9214 1.2868 1.2868 1.0866 1.0866
0.9708 0.9708 0.9088 0.9088 0.7611 0.7611 0.8129 0.7197 0.7197 0.4543
0.4543 0.5341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20744.64113134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21901192
PAW double counting = 18932.25166191 -18787.78859503
entropy T*S EENTRO = 0.04059378
eigenvalues EBANDS = -2131.88953109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47919876 eV
energy without entropy = -383.51979254 energy(sigma->0) = -383.49273002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2802315E-03 (-0.1179183E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1475868 magnetization
Broyden mixing:
rms(total) = 0.43413E-03 rms(broyden)= 0.43329E-03
rms(prec ) = 0.48669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6437
8.4341 5.2573 2.6571 2.6571 1.6432 1.6432 1.6653 1.6653 1.1224 1.1224
1.1524 0.9724 0.9724 0.7627 0.7627 0.4543 0.4543 0.8192 0.8192 0.7170
0.7170 0.8004 0.5341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20744.63075967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21807207
PAW double counting = 18931.72276317 -18787.25965925
entropy T*S EENTRO = 0.04058016
eigenvalues EBANDS = -2131.89926658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47947899 eV
energy without entropy = -383.52005916 energy(sigma->0) = -383.49300571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9965763E-04 (-0.4230290E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1475997 magnetization
Broyden mixing:
rms(total) = 0.32455E-03 rms(broyden)= 0.32438E-03
rms(prec ) = 0.35430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
8.4580 5.3734 2.8481 2.6380 1.7994 1.7994 1.6928 1.6928 1.1684 1.1684
1.1297 1.0333 1.0333 0.8278 0.8278 0.7617 0.7617 0.4543 0.4543 0.7094
0.7094 0.7396 0.7396 0.5341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20744.64562326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21827161
PAW double counting = 18931.49540373 -18787.03229405
entropy T*S EENTRO = 0.04056887
eigenvalues EBANDS = -2131.88469665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47957865 eV
energy without entropy = -383.52014752 energy(sigma->0) = -383.49310160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3883239E-04 (-0.1856131E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1476036 magnetization
Broyden mixing:
rms(total) = 0.19070E-03 rms(broyden)= 0.19004E-03
rms(prec ) = 0.21577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
8.5604 5.8199 3.1532 2.5074 1.7824 1.7824 1.6962 1.6962 1.4427 1.1077
1.1077 1.1322 1.1322 0.9065 0.9065 0.7619 0.7619 0.8653 0.8653 0.8171
0.7208 0.7208 0.4543 0.4543 0.5341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20744.65034846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21830198
PAW double counting = 18931.49710160 -18787.03400264
entropy T*S EENTRO = 0.04056186
eigenvalues EBANDS = -2131.88002292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47961748 eV
energy without entropy = -383.52017934 energy(sigma->0) = -383.49313810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4397583E-04 (-0.1773375E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1475926 magnetization
Broyden mixing:
rms(total) = 0.12602E-03 rms(broyden)= 0.12574E-03
rms(prec ) = 0.14166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6912
8.6814 6.2010 3.4619 2.4833 2.4833 1.8029 1.8029 1.4165 1.4165 1.1682
1.1682 1.0728 1.0728 1.0593 0.9197 0.9197 0.7614 0.7614 0.8347 0.8001
0.8001 0.7198 0.7198 0.4543 0.4543 0.5341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20744.66099129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21845069
PAW double counting = 18931.48942802 -18787.02640568
entropy T*S EENTRO = 0.04055056
eigenvalues EBANDS = -2131.86948485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47966146 eV
energy without entropy = -383.52021201 energy(sigma->0) = -383.49317831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1506258E-04 (-0.6963102E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1475877 magnetization
Broyden mixing:
rms(total) = 0.13209E-03 rms(broyden)= 0.13200E-03
rms(prec ) = 0.14528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6920
8.7436 6.3099 3.6042 2.4446 2.4446 1.7289 1.7289 1.7404 1.4333 1.4333
1.2001 1.2001 1.0135 1.0135 0.4543 0.4543 0.7619 0.7619 0.8684 0.8684
0.9079 0.9079 0.7204 0.7204 0.8424 0.8424 0.5341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20744.66615817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21846722
PAW double counting = 18931.44806768 -18786.98506147
entropy T*S EENTRO = 0.04054666
eigenvalues EBANDS = -2131.86432955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47967652 eV
energy without entropy = -383.52022318 energy(sigma->0) = -383.49319207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1276567E-04 (-0.4485868E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1475918 magnetization
Broyden mixing:
rms(total) = 0.59087E-04 rms(broyden)= 0.59008E-04
rms(prec ) = 0.68034E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7417
8.8154 6.7084 4.2259 2.6028 2.4034 1.9111 1.9111 2.0283 1.4328 1.4328
1.2436 1.2436 1.0527 1.0527 1.0365 1.0365 0.7617 0.7617 0.8804 0.8804
0.4543 0.4543 0.7199 0.7199 0.8146 0.8146 0.8335 0.5341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20744.67076242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21844146
PAW double counting = 18931.46731767 -18787.00429277
entropy T*S EENTRO = 0.04054379
eigenvalues EBANDS = -2131.85972813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47968929 eV
energy without entropy = -383.52023308 energy(sigma->0) = -383.49320388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8706753E-05 (-0.3283907E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1475918 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14386.08708551
-Hartree energ DENC = -20744.67536168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21848388
PAW double counting = 18931.46389497 -18787.00086676
entropy T*S EENTRO = 0.04054041
eigenvalues EBANDS = -2131.85517991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47969799 eV
energy without entropy = -383.52023840 energy(sigma->0) = -383.49321146
--------------------------------------------------------------------------------------------------------
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 -57.5699 2 -57.4092 3 -57.9537 4 -57.6480 5 -57.5316
6 -58.0261 7 -93.0367 8 -93.5034 9 -93.0082 10 -92.7512
11 -92.7233 12 -93.1746 13 -93.5673 14 -93.1475 15 -92.8158
16 -92.8581 17 -79.3576 18 -79.6531 19 -80.4164 20 -80.2173
21 -79.5467 22 -79.8101 23 -80.5201 24 -80.3021 25 -71.9048
26 -72.1659 27 -72.1937 28 -71.9475 29 -72.4081 30 -72.2394
31 -41.6887 32 -41.5859 33 -43.4040 34 -41.2156 35 -41.1735
36 -41.2804 37 -41.7400 38 -41.7792 39 -41.7091 40 -44.8085
41 -44.7388 42 -39.6787 43 -39.7167 44 -39.5799 45 -39.7722
46 -39.6945 47 -39.8107 48 -42.8736 49 -42.9334 50 -42.7967
51 -42.9752 52 -41.7744 53 -41.6860 54 -43.5805 55 -41.3769
56 -41.2900 57 -41.4441 58 -41.8148 59 -41.8424 60 -41.7897
61 -44.8212 62 -44.6439 63 -39.9526 64 -39.8747 65 -39.8549
66 -39.8533 67 -39.7302 68 -39.8131 69 -43.1144 70 -43.0815
71 -42.9373 72 -43.0134
E-fermi : -5.1232 XC(G=0): -1.0313 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0736 2.00000
2 -25.0087 2.00000
3 -24.4977 2.00000
4 -24.4583 2.00000
5 -24.1685 2.00000
6 -24.0264 2.00000
7 -23.6598 2.00000
8 -23.4962 2.00000
9 -20.6139 2.00000
10 -20.4763 2.00000
11 -20.3590 2.00000
12 -20.2866 2.00000
13 -19.5732 2.00000
14 -19.4488 2.00000
15 -17.2904 2.00000
16 -17.2126 2.00000
17 -16.8037 2.00000
18 -16.6875 2.00000
19 -16.3901 2.00000
20 -16.2717 2.00000
21 -13.7147 2.00000
22 -13.5856 2.00000
23 -13.3831 2.00000
24 -13.1807 2.00000
25 -12.8066 2.00000
26 -12.7625 2.00000
27 -12.5601 2.00000
28 -12.5053 2.00000
29 -12.2850 2.00000
30 -12.0893 2.00000
31 -11.7446 2.00000
32 -11.5830 2.00000
33 -11.4859 2.00000
34 -11.3821 2.00000
35 -11.3282 2.00000
36 -11.2594 2.00000
37 -10.5947 2.00000
38 -10.4823 2.00000
39 -10.2524 2.00000
40 -10.1549 2.00000
41 -10.0089 2.00000
42 -9.9111 2.00000
43 -9.8551 2.00000
44 -9.7643 2.00000
45 -9.6604 2.00000
46 -9.6320 2.00000
47 -9.5347 2.00000
48 -9.4753 2.00000
49 -9.4116 2.00000
50 -9.3417 2.00000
51 -9.2805 2.00000
52 -9.2139 2.00000
53 -9.1299 2.00000
54 -9.0834 2.00000
55 -9.0604 2.00000
56 -8.9104 2.00000
57 -8.8118 2.00000
58 -8.6867 2.00000
59 -8.6566 2.00000
60 -8.6041 2.00000
61 -8.4780 2.00000
62 -8.4138 2.00000
63 -8.2382 2.00000
64 -8.1600 2.00000
65 -8.1131 2.00000
66 -8.0484 2.00000
67 -7.9295 2.00000
68 -7.8930 2.00000
69 -7.8709 2.00000
70 -7.7726 2.00000
71 -7.5551 2.00000
72 -7.4632 2.00000
73 -7.4470 2.00000
74 -7.3376 2.00000
75 -7.2129 2.00000
76 -7.1207 2.00000
77 -7.0744 2.00000
78 -7.0195 2.00000
79 -6.8922 2.00000
80 -6.8046 2.00000
81 -6.7858 2.00000
82 -6.7047 2.00000
83 -6.7000 2.00000
84 -6.5339 2.00000
85 -6.1090 2.00000
86 -6.0527 2.00000
87 -5.9194 2.00000
88 -5.8279 2.00001
89 -5.5592 2.00857
90 -5.3505 2.06823
91 -5.2983 2.01383
92 -5.2603 1.90936
93 -0.8493 -0.00000
94 -0.7404 -0.00000
95 -0.4050 -0.00000
96 -0.3067 -0.00000
97 -0.1956 -0.00000
98 -0.1266 -0.00000
99 -0.0331 -0.00000
100 -0.0111 -0.00000
101 0.1620 -0.00000
102 0.2427 0.00000
103 0.2805 0.00000
104 0.3474 0.00000
105 0.3906 0.00000
106 0.3992 0.00000
107 0.5164 0.00000
108 0.5277 0.00000
109 0.5547 0.00000
110 0.6231 0.00000
111 0.6411 0.00000
112 0.6658 0.00000
113 0.6849 0.00000
114 0.7073 0.00000
115 0.7582 0.00000
116 0.7825 0.00000
117 0.8113 0.00000
118 0.8209 0.00000
119 0.8446 0.00000
120 0.8604 0.00000
121 0.9065 0.00000
122 0.9210 0.00000
123 0.9426 0.00000
124 1.0515 0.00000
125 1.0721 0.00000
126 1.0786 0.00000
127 1.0961 0.00000
128 1.1175 0.00000
129 1.1628 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.005 8.445 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.260 -3.078 0.099 0.196 -0.035 0.015 0.030 -0.006
-3.078 1.332 -0.075 -0.156 0.035 -0.008 -0.017 0.004
0.099 -0.075 1.589 -0.000 -0.006 0.137 -0.003 0.005
0.196 -0.156 -0.000 1.586 0.002 -0.003 0.131 -0.002
-0.035 0.035 -0.006 0.002 1.605 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4952.71954 3990.50361 5442.85135 635.88597 -455.37838 1322.77998
Hartree 6938.22908 6123.46136 7682.98659 542.09353 -387.17429 1281.65461
E(xc) -723.84118 -724.09048 -723.95179 0.24764 -0.30099 -0.11423
Local -13881.29514-12103.81348-15093.57679 -1171.13347 821.83043 -2607.90948
n-local -65.43246 -63.23678 -64.06894 -0.19319 0.23098 -1.54380
augment 10.93877 10.25477 10.00855 -0.32977 1.43003 -0.00377
Kinetic 2745.86019 2742.39895 2722.09014 -6.10712 19.47541 5.82717
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0584550 -11.7592916 -10.8981326 0.4635862 0.1131836 0.6904859
in kB -1.7906032 -2.0933856 -1.9400823 0.0825275 0.0201489 0.1229201
external PRESSURE = -1.9413570 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
-----------------------------------------------------------------------------------------------
0.982E+02 -.317E+02 -.106E+03 -.970E+02 0.304E+02 0.103E+03 -.122E+01 0.136E+01 0.323E+01 -.313E-04 -.315E-04 0.210E-04
0.568E+02 0.183E+03 0.263E+02 -.564E+02 -.180E+03 -.259E+02 -.374E+00 -.294E+01 -.330E+00 0.116E-04 -.227E-04 -.930E-06
0.154E+03 0.112E+03 0.252E+02 -.152E+03 -.109E+03 -.250E+02 -.168E+01 -.259E+01 -.229E+00 -.197E-04 0.443E-05 0.169E-04
-.132E+03 -.291E+02 -.102E+03 0.130E+03 0.293E+02 0.996E+02 0.252E+01 -.272E+00 0.262E+01 -.168E-04 -.298E-04 0.148E-04
0.737E+02 -.596E+02 -.989E+02 -.708E+02 0.592E+02 0.976E+02 -.288E+01 0.386E+00 0.126E+01 0.865E-04 -.160E-04 0.101E-03
0.543E+02 -.149E+03 -.623E+02 -.521E+02 0.148E+03 0.611E+02 -.220E+01 0.173E+01 0.127E+01 0.197E-04 -.767E-04 0.553E-04
0.830E+02 0.560E+02 -.366E+00 -.852E+02 -.577E+02 -.997E+00 0.228E+01 0.178E+01 0.144E+01 -.149E-04 -.277E-04 -.227E-04
0.116E+03 0.225E+02 -.205E+02 -.116E+03 -.254E+02 0.223E+02 0.998E-01 0.291E+01 -.180E+01 -.176E-04 -.463E-04 0.326E-04
-.225E+02 -.160E+03 0.246E+02 0.242E+02 0.162E+03 -.258E+02 -.159E+01 -.232E+01 0.118E+01 0.254E-04 -.382E-04 0.510E-04
-.514E+02 0.985E+02 0.772E+02 0.528E+02 -.992E+02 -.778E+02 -.130E+01 0.548E+00 0.936E+00 -.778E-04 -.102E-03 0.210E-04
0.150E+02 0.163E+03 -.767E+02 -.153E+02 -.165E+03 0.782E+02 0.277E+00 0.229E+01 -.165E+01 0.161E-04 0.161E-04 -.155E-06
-.408E+02 -.504E+02 -.481E+02 0.387E+02 0.532E+02 0.488E+02 0.206E+01 -.273E+01 -.661E+00 0.567E-04 -.293E-04 0.384E-05
-.397E+02 -.889E+02 -.551E+02 0.379E+02 0.884E+02 0.578E+02 0.176E+01 0.334E+00 -.250E+01 -.168E-04 -.718E-04 -.153E-05
-.207E+03 0.103E+03 0.509E+02 0.209E+03 -.105E+03 -.524E+02 -.205E+01 0.238E+01 0.157E+01 0.448E-04 -.305E-04 0.976E-04
0.524E+02 0.998E+02 0.881E+02 -.543E+02 -.100E+03 -.899E+02 0.211E+01 0.444E+00 0.177E+01 0.331E-04 0.391E-04 0.110E-03
0.747E+02 0.112E+03 -.100E+03 -.763E+02 -.112E+03 0.102E+03 0.114E+01 0.631E-01 -.202E+01 0.111E-03 -.130E-05 0.149E-03
-.853E+02 -.587E+02 0.264E+03 0.121E+03 0.547E+02 -.275E+03 -.358E+02 0.403E+01 0.110E+02 0.263E-04 -.548E-04 -.204E-04
0.759E+02 -.592E+02 -.105E+03 -.831E+02 0.568E+02 0.122E+03 0.716E+01 0.242E+01 -.177E+02 0.321E-04 -.484E-04 0.274E-04
0.641E+02 -.113E+03 0.242E+03 -.301E+02 0.104E+03 -.240E+03 -.339E+02 0.866E+01 -.167E+01 -.233E-04 -.768E-04 -.272E-04
0.233E+03 -.228E+03 -.536E+02 -.217E+03 0.261E+03 0.453E+02 -.159E+02 -.334E+02 0.817E+01 -.508E-04 -.753E-04 0.103E-03
-.210E+02 0.183E+02 0.288E+03 0.331E+01 -.462E+02 -.305E+03 0.178E+02 0.280E+02 0.173E+02 0.112E-03 -.131E-04 -.921E-04
-.214E+03 0.462E+02 -.804E+02 0.220E+03 -.445E+02 0.947E+02 -.623E+01 -.168E+01 -.143E+02 0.671E-04 -.104E-03 0.118E-03
-.873E+02 -.114E+03 0.252E+03 0.776E+02 0.813E+02 -.258E+03 0.966E+01 0.333E+02 0.553E+01 0.260E-04 -.105E-03 -.102E-03
-.307E+03 -.177E+03 -.261E+02 0.334E+03 0.165E+03 0.254E+01 -.262E+02 0.126E+02 0.239E+02 -.361E-04 -.107E-03 0.754E-05
-.585E+01 0.525E+02 -.934E+01 0.541E+01 -.541E+02 0.102E+02 0.469E+00 0.165E+01 -.844E+00 -.990E-04 -.747E-04 0.753E-04
0.964E+02 0.400E+02 -.203E+03 -.953E+02 -.550E+02 0.206E+03 -.121E+01 0.148E+02 -.309E+01 0.276E-04 0.912E-05 0.242E-05
0.431E+01 -.124E+03 0.776E+02 -.183E+02 0.124E+03 -.849E+02 0.141E+02 -.433E+00 0.685E+01 0.875E-04 -.309E-04 0.572E-04
-.383E+02 0.127E+03 0.133E+01 0.370E+02 -.127E+03 -.123E+01 0.123E+01 0.536E+00 -.991E-01 0.784E-04 -.378E-04 0.166E-03
-.672E+02 0.797E+02 -.212E+03 0.542E+02 -.850E+02 0.218E+03 0.134E+02 0.537E+01 -.561E+01 0.478E-04 -.203E-04 0.545E-04
-.728E+02 0.182E+03 0.997E+02 0.592E+02 -.182E+03 -.105E+03 0.136E+02 0.854E+00 0.560E+01 0.579E-05 0.152E-03 0.126E-03
0.439E+02 0.274E+02 -.720E+02 -.455E+02 -.301E+02 0.762E+02 0.162E+01 0.266E+01 -.422E+01 -.128E-04 0.970E-07 0.117E-04
0.883E+01 -.740E+02 -.423E+02 -.768E+01 0.788E+02 0.440E+02 -.115E+01 -.483E+01 -.175E+01 -.912E-05 -.724E-05 0.126E-04
0.451E+02 -.481E+02 0.768E+02 -.511E+02 0.516E+02 -.806E+02 0.609E+01 -.354E+01 0.386E+01 0.187E-04 -.160E-04 0.260E-05
0.267E+02 0.632E+02 -.497E+02 -.274E+02 -.655E+02 0.545E+02 0.743E+00 0.230E+01 -.483E+01 0.402E-05 -.940E-05 0.899E-06
-.363E+02 0.601E+02 0.336E+02 0.410E+02 -.621E+02 -.356E+02 -.467E+01 0.190E+01 0.197E+01 0.446E-05 -.141E-04 0.907E-06
0.495E+02 0.582E+02 0.413E+02 -.534E+02 -.599E+02 -.446E+02 0.388E+01 0.168E+01 0.330E+01 0.327E-05 -.109E-04 -.260E-05
0.716E+02 0.142E+02 0.469E+02 -.755E+02 -.136E+02 -.505E+02 0.387E+01 -.565E+00 0.366E+01 -.479E-05 -.400E-06 -.125E-05
0.566E+02 0.403E+02 -.476E+02 -.589E+02 -.421E+02 0.520E+02 0.227E+01 0.175E+01 -.450E+01 -.702E-05 0.367E-05 0.132E-04
0.311E+01 0.678E+02 0.276E+02 0.926E-01 -.717E+02 -.293E+02 -.323E+01 0.394E+01 0.173E+01 -.457E-05 0.603E-06 -.169E-06
0.649E+02 -.606E+02 0.934E+02 -.697E+02 0.648E+02 -.993E+02 0.470E+01 -.409E+01 0.575E+01 -.637E-05 -.781E-05 -.144E-04
0.114E+03 0.136E+01 -.451E+02 -.121E+03 -.344E+01 0.486E+02 0.752E+01 0.200E+01 -.340E+01 -.187E-04 -.144E-04 0.264E-04
-.115E+02 -.348E+02 0.487E+02 0.124E+02 0.356E+02 -.514E+02 -.103E+01 -.869E+00 0.283E+01 -.618E-05 -.699E-06 -.314E-05
0.820E+01 -.626E+02 -.277E+02 -.825E+01 0.650E+02 0.296E+02 0.311E-01 -.242E+01 -.191E+01 -.267E-05 -.199E-05 0.125E-04
-.131E+02 0.393E+02 -.892E+01 0.145E+02 -.411E+02 0.104E+02 -.154E+01 0.195E+01 -.161E+01 0.491E-05 -.309E-04 0.201E-04
-.639E+01 0.248E+02 0.560E+02 0.649E+01 -.257E+02 -.591E+02 -.112E+00 0.869E+00 0.298E+01 -.292E-05 -.217E-04 -.175E-04
0.262E+02 0.600E+02 -.181E+01 -.281E+02 -.621E+02 0.555E+00 0.194E+01 0.206E+01 0.126E+01 0.755E-05 -.610E-05 0.252E-06
-.170E+02 0.436E+02 -.317E+02 0.196E+02 -.451E+02 0.330E+02 -.253E+01 0.145E+01 -.123E+01 0.507E-05 -.461E-05 0.517E-05
0.863E+02 -.184E+02 -.262E+02 -.930E+02 0.206E+02 0.251E+02 0.675E+01 -.217E+01 0.114E+01 0.147E-05 0.402E-05 0.435E-05
-.186E+02 -.435E+02 -.790E+02 0.221E+02 0.478E+02 0.839E+02 -.341E+01 -.426E+01 -.479E+01 0.650E-05 0.451E-05 0.324E-05
-.455E+02 -.358E+02 0.648E+02 0.506E+02 0.376E+02 -.690E+02 -.526E+01 -.188E+01 0.433E+01 0.324E-04 0.156E-04 -.249E-04
0.368E+01 -.585E+02 -.593E+02 -.314E+01 0.621E+02 0.659E+02 -.488E+00 -.350E+01 -.641E+01 0.636E-05 0.153E-04 0.323E-04
-.214E+02 -.106E+02 -.856E+02 0.209E+02 0.107E+02 0.909E+02 0.562E+00 -.906E-01 -.523E+01 -.505E-05 -.912E-05 0.165E-04
-.944E+02 0.155E+02 -.749E+01 0.994E+02 -.173E+02 0.662E+01 -.495E+01 0.175E+01 0.828E+00 -.773E-05 -.114E-04 0.909E-06
-.371E+02 -.616E+02 0.765E+02 0.402E+02 0.683E+02 -.796E+02 -.312E+01 -.671E+01 0.310E+01 0.287E-05 -.279E-04 -.706E-05
0.118E+02 -.683E+01 -.828E+02 -.117E+02 0.611E+01 0.881E+02 -.915E-01 0.744E+00 -.533E+01 0.128E-04 -.101E-04 0.360E-04
0.410E+02 0.269E+02 0.102E+01 -.441E+02 -.308E+02 -.309E+01 0.311E+01 0.393E+01 0.209E+01 0.315E-04 -.518E-05 0.352E-04
0.418E+02 -.643E+02 -.928E+01 -.442E+02 0.690E+02 0.829E+01 0.237E+01 -.467E+01 0.101E+01 0.179E-04 0.244E-05 0.235E-04
0.113E+02 -.820E+02 0.141E+02 -.115E+02 0.869E+02 -.162E+02 0.179E+00 -.492E+01 0.213E+01 0.261E-05 -.350E-04 0.169E-04
0.417E+01 -.356E+02 -.734E+02 -.393E+01 0.362E+02 0.786E+02 -.230E+00 -.567E+00 -.530E+01 0.174E-05 -.167E-04 0.181E-04
0.620E+02 -.149E+02 -.246E+00 -.667E+02 0.126E+02 -.849E+00 0.475E+01 0.231E+01 0.109E+01 0.158E-04 -.971E-05 0.141E-04
-.338E+02 -.887E+02 0.874E+02 0.357E+02 0.949E+02 -.924E+02 -.187E+01 -.625E+01 0.506E+01 0.208E-05 -.302E-04 -.163E-04
-.372E+02 -.883E+02 -.720E+02 0.375E+02 0.937E+02 0.773E+02 -.339E+00 -.572E+01 -.565E+01 -.812E-05 -.158E-04 0.191E-04
-.467E+02 0.150E+02 0.516E+02 0.474E+02 -.152E+02 -.546E+02 -.713E+00 0.150E+00 0.301E+01 0.133E-04 0.191E-05 0.106E-04
-.714E+02 0.262E+02 -.192E+02 0.739E+02 -.271E+02 0.209E+02 -.243E+01 0.861E+00 -.172E+01 -.377E-05 -.807E-05 0.258E-04
0.369E+02 0.443E+02 -.301E-01 -.396E+02 -.457E+02 0.105E+01 0.264E+01 0.136E+01 -.988E+00 0.104E-04 0.553E-05 0.249E-04
0.638E+01 0.147E+01 0.526E+02 -.692E+01 0.376E+00 -.552E+02 0.538E+00 -.179E+01 0.251E+01 0.158E-04 -.730E-06 0.139E-04
0.365E+02 -.204E+01 -.282E+02 -.388E+02 0.396E+01 0.284E+02 0.233E+01 -.196E+01 -.202E+00 0.342E-04 -.156E-04 0.298E-04
0.177E+02 0.576E+02 -.249E+02 -.188E+02 -.603E+02 0.253E+02 0.108E+01 0.284E+01 -.370E+00 0.241E-04 0.175E-04 0.153E-04
-.287E+02 -.577E+02 -.553E+02 0.300E+02 0.646E+02 0.570E+02 -.134E+01 -.688E+01 -.167E+01 -.112E-05 -.441E-04 0.113E-06
-.761E+02 0.567E+02 -.453E+02 0.816E+02 -.607E+02 0.468E+02 -.565E+01 0.404E+01 -.150E+01 -.267E-04 0.241E-04 -.699E-05
-.699E+02 0.120E+02 0.652E+02 0.748E+02 -.106E+02 -.699E+02 -.506E+01 -.149E+01 0.478E+01 0.215E-04 0.391E-04 0.615E-05
-.344E+02 0.842E+02 -.323E+02 0.363E+02 -.898E+02 0.367E+02 -.189E+01 0.553E+01 -.428E+01 0.524E-05 0.192E-04 0.460E-04
-----------------------------------------------------------------------------------------------
0.370E+02 -.571E+02 -.327E+02 -.156E-12 0.213E-12 0.369E-12 -.370E+02 0.571E+02 0.327E+02 0.690E-03 -.128E-02 0.155E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32570 10.55258 4.77937 -0.067602 0.028287 0.017902
7.87925 7.93852 4.06010 -0.017167 0.034227 -0.002342
3.97386 9.12924 3.30444 0.003339 -0.008143 -0.007379
19.53637 12.78503 7.40729 -0.075527 -0.067465 -0.019913
16.66273 11.60710 7.51738 -0.024265 -0.050636 -0.005020
17.99029 15.50679 7.39381 -0.008991 0.027315 0.015208
7.93206 9.80132 4.15030 0.127738 0.051276 0.074949
4.92368 10.72273 3.57029 -0.076728 0.009124 -0.038257
10.66815 10.80343 5.29610 0.031347 -0.093871 -0.050789
13.31272 9.49058 5.25217 0.113441 -0.063241 0.286555
11.10632 8.44606 7.17204 0.006274 0.174513 -0.223828
18.34529 11.49526 6.72099 -0.015103 0.031848 0.059513
19.42822 14.51177 6.72211 -0.057418 -0.091961 0.124433
19.22279 8.42982 6.63676 -0.042777 0.121016 0.045816
17.25802 6.41877 5.57504 0.199427 -0.150595 0.002752
17.11551 7.32201 8.50243 -0.391134 -0.121530 -0.276257
8.31049 10.44145 2.67312 -0.045164 -0.002195 -0.007799
9.12127 10.22963 5.21832 0.013893 0.016906 -0.021227
5.64900 11.24901 2.15341 0.156157 -0.147460 0.232236
3.85709 11.93581 3.98965 0.291521 0.068895 -0.132160
18.18526 11.66375 5.08189 0.055688 0.041168 -0.027914
18.94385 9.99734 7.05913 0.034661 -0.045613 -0.007863
19.30787 14.27833 5.07145 0.013968 0.066645 -0.147254
20.84120 15.35702 6.95288 0.118881 0.401388 0.309594
11.70026 9.52947 5.91240 0.022586 -0.016092 -0.008952
10.23668 9.21123 8.44372 -0.128750 -0.088990 -0.047149
13.90999 11.11480 5.28398 0.129645 -0.134605 -0.375042
17.84950 7.40375 6.90628 0.020884 0.002473 0.002451
18.16165 7.69963 9.80330 0.388041 -0.002949 0.244499
18.30523 5.15770 5.01223 -0.055672 0.235328 -0.129575
5.97714 9.98475 5.66051 0.009226 0.023426 -0.025897
6.56693 11.57150 5.13637 0.001829 -0.054064 -0.017334
7.55142 10.86789 2.22229 0.012267 -0.010217 -0.009894
7.71972 7.47962 5.04622 -0.005373 -0.008695 0.021079
8.82978 7.55736 3.65924 0.017943 -0.011254 -0.004837
7.07694 7.60488 3.38660 -0.031083 -0.046841 -0.023683
3.17840 9.25633 2.55251 0.023225 -0.006963 0.024581
3.50583 8.78062 4.23975 0.007035 0.006404 -0.027996
4.64231 8.32777 2.95268 -0.022888 0.016521 0.006659
5.09428 11.70789 1.51129 -0.165406 0.134635 -0.182641
3.01158 11.68068 4.37376 -0.270151 -0.082622 0.121576
11.16404 11.20795 3.94582 -0.059816 -0.019666 0.078372
10.64838 11.97286 6.22333 -0.016419 -0.002474 -0.012756
14.09167 8.48929 6.07432 -0.120638 0.111739 -0.128040
13.37119 9.07974 3.82281 -0.013414 -0.023182 -0.092556
10.16785 7.46168 6.56788 -0.038018 -0.049566 0.005266
12.29688 7.77504 7.74714 0.086899 -0.054945 0.053289
9.28467 9.53096 8.27724 0.032686 0.004768 0.023148
10.71358 9.81722 9.10215 0.044433 0.095658 0.092931
14.68100 11.38076 4.66559 -0.156098 -0.040649 0.108619
13.98970 11.58941 6.17388 0.049421 0.146345 0.231245
19.40980 12.81349 8.50306 0.010556 0.031876 0.011592
20.56345 12.42726 7.22465 0.041126 -0.007313 -0.034588
18.57516 12.49070 4.72649 -0.020095 -0.029420 0.025376
16.69306 11.46050 8.60649 0.030298 0.025044 0.026113
16.03276 10.81212 7.09234 -0.067491 -0.000099 0.012509
16.17981 12.57354 7.30717 0.002405 0.006590 0.022305
17.96548 16.51577 6.95266 -0.002054 -0.004402 0.005906
18.05288 15.61976 8.48884 0.006476 -0.004991 -0.036651
17.02681 15.02506 7.16904 0.010320 -0.014080 -0.005016
19.52844 15.02956 4.49558 -0.019965 -0.062535 0.036839
20.85265 16.04632 7.64649 -0.009198 -0.298304 -0.307871
19.56058 8.33319 5.18788 0.027165 -0.016442 -0.061694
20.39057 8.01180 7.46027 0.037961 -0.036325 0.016903
16.00994 5.77832 6.06826 -0.060894 -0.002315 0.034655
17.01579 7.27215 4.38275 -0.009670 0.054051 -0.035395
15.98375 8.29734 8.60468 0.068473 -0.046145 0.011906
16.60631 5.92394 8.67501 0.055837 0.084614 0.007007
18.35984 8.67142 10.02724 -0.033250 0.036846 0.014749
18.97944 7.12376 10.00715 -0.123105 0.043347 -0.028328
19.04042 5.37437 4.33935 -0.085007 -0.030768 0.090935
18.57979 4.39155 5.61793 0.033264 -0.082653 0.064434
-----------------------------------------------------------------------------------
total drift: 0.040299 -0.060574 0.001531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4796979927 eV
energy without entropy= -383.5202384024 energy(sigma->0) = -383.49321146
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.177
2 0.672 1.507 0.017 2.196
3 0.671 1.502 0.017 2.191
4 0.672 1.493 0.013 2.178
5 0.673 1.507 0.017 2.197
6 0.671 1.503 0.017 2.192
7 0.668 0.961 0.334 1.962
8 0.672 0.958 0.317 1.947
9 0.677 0.958 0.265 1.900
10 0.679 0.981 0.237 1.896
11 0.680 0.983 0.235 1.898
12 0.666 0.961 0.335 1.962
13 0.673 0.963 0.322 1.957
14 0.674 0.966 0.274 1.914
15 0.679 0.979 0.234 1.892
16 0.680 0.982 0.239 1.900
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.956 0.010 4.208
20 1.245 2.947 0.011 4.203
21 1.244 2.948 0.010 4.202
22 1.234 2.976 0.005 4.215
23 1.242 2.953 0.010 4.205
24 1.245 2.941 0.010 4.196
25 0.973 2.192 0.006 3.171
26 0.963 2.240 0.014 3.216
27 0.966 2.232 0.014 3.212
28 0.974 2.195 0.006 3.175
29 0.964 2.238 0.014 3.216
30 0.963 2.233 0.014 3.210
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
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 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.157 0.006 0.000 0.163
42 0.151 0.001 0.000 0.151
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.150
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.162 0.004 0.000 0.166
50 0.159 0.004 0.000 0.163
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
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 0.152 0.006 0.000 0.158
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.160 0.004 0.000 0.164
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. 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): 697.357
User time (sec): 621.572
System time (sec): 75.786
Elapsed time (sec): 696.858
Maximum memory used (kb): 1305312.
Average memory used (kb): N/A
Minor page faults: 398532
Major page faults: 0
Voluntary context switches: 12166