./iterations/neb0_image04_iter23_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 03:00:21
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73
27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.472 0.577 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.568- 5 1.10
56 0.532 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.210303710 0.527763010 0.318239910
0.262254360 0.397573810 0.269447350
0.132059640 0.456537850 0.219545960
0.650000070 0.638134670 0.494395410
0.553701380 0.580487940 0.496344160
0.599960480 0.775196510 0.494250240
0.264215520 0.490750810 0.276437310
0.163612540 0.536236770 0.237266430
0.355654450 0.539998070 0.352527740
0.444660570 0.475357270 0.352962220
0.370032870 0.422844380 0.476976280
0.610591260 0.574299650 0.446674990
0.647543480 0.724740830 0.449516980
0.640745870 0.421604500 0.442942450
0.575840390 0.320231560 0.372470320
0.570708840 0.366097900 0.567529500
0.276783440 0.523749180 0.178559440
0.304175960 0.511076350 0.347363230
0.188098040 0.562086550 0.142967440
0.128265050 0.597337390 0.264274800
0.607956960 0.582578280 0.337003430
0.630206680 0.499514620 0.470815720
0.643324350 0.713927340 0.339059200
0.695147960 0.766136060 0.465200460
0.390341590 0.477046260 0.394205940
0.340899290 0.460654710 0.562354550
0.466242440 0.555325120 0.358485310
0.595380560 0.369454720 0.461017730
0.605925510 0.384863750 0.654461720
0.610854400 0.257519290 0.335155170
0.198685010 0.499148780 0.376711490
0.218152860 0.578599420 0.342403520
0.251285070 0.543987250 0.147858410
0.257092610 0.374568300 0.335271160
0.293972060 0.378536490 0.242687180
0.235481020 0.380495720 0.224736410
0.105548870 0.462747090 0.169482820
0.116517550 0.438805940 0.281725970
0.154453570 0.416722340 0.195923070
0.169590760 0.585195560 0.099781130
0.099870390 0.584975320 0.290303140
0.372077100 0.559967580 0.262676830
0.354552760 0.598847640 0.413610090
0.468878770 0.423239450 0.405767600
0.446932830 0.457950380 0.256258810
0.338578070 0.373702030 0.436649960
0.409531540 0.388603420 0.516181570
0.309286120 0.477137060 0.551377640
0.356903040 0.491067180 0.606337580
0.489642210 0.569989790 0.313350330
0.472008610 0.577428850 0.418487560
0.645793420 0.639598710 0.567461750
0.684052470 0.619367870 0.481952080
0.620405700 0.624816940 0.315042950
0.553663850 0.570603530 0.568460120
0.532026330 0.543139910 0.464468260
0.539033200 0.630266710 0.484945900
0.599206840 0.825621600 0.464860460
0.602016820 0.780710870 0.567195740
0.567887120 0.751047800 0.479086820
0.651277200 0.751347440 0.301096150
0.695510830 0.801146520 0.509857420
0.652266590 0.416583380 0.346190610
0.679932020 0.401244300 0.497734940
0.534061870 0.288224480 0.405326910
0.567657250 0.363067220 0.292893910
0.533503610 0.415471880 0.573788210
0.553541740 0.296648500 0.579191470
0.612508650 0.433471560 0.669365160
0.632960590 0.355791330 0.667591620
0.635463660 0.268577210 0.290891460
0.620379590 0.219714420 0.376372590
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)
0.21030371 0.52776301 0.31823991
0.26225436 0.39757381 0.26944735
0.13205964 0.45653785 0.21954596
0.65000007 0.63813467 0.49439541
0.55370138 0.58048794 0.49634416
0.59996048 0.77519651 0.49425024
0.26421552 0.49075081 0.27643731
0.16361254 0.53623677 0.23726643
0.35565445 0.53999807 0.35252774
0.44466057 0.47535727 0.35296222
0.37003287 0.42284438 0.47697628
0.61059126 0.57429965 0.44667499
0.64754348 0.72474083 0.44951698
0.64074587 0.42160450 0.44294245
0.57584039 0.32023156 0.37247032
0.57070884 0.36609790 0.56752950
0.27678344 0.52374918 0.17855944
0.30417596 0.51107635 0.34736323
0.18809804 0.56208655 0.14296744
0.12826505 0.59733739 0.26427480
0.60795696 0.58257828 0.33700343
0.63020668 0.49951462 0.47081572
0.64332435 0.71392734 0.33905920
0.69514796 0.76613606 0.46520046
0.39034159 0.47704626 0.39420594
0.34089929 0.46065471 0.56235455
0.46624244 0.55532512 0.35848531
0.59538056 0.36945472 0.46101773
0.60592551 0.38486375 0.65446172
0.61085440 0.25751929 0.33515517
0.19868501 0.49914878 0.37671149
0.21815286 0.57859942 0.34240352
0.25128507 0.54398725 0.14785841
0.25709261 0.37456830 0.33527116
0.29397206 0.37853649 0.24268718
0.23548102 0.38049572 0.22473641
0.10554887 0.46274709 0.16948282
0.11651755 0.43880594 0.28172597
0.15445357 0.41672234 0.19592307
0.16959076 0.58519556 0.09978113
0.09987039 0.58497532 0.29030314
0.37207710 0.55996758 0.26267683
0.35455276 0.59884764 0.41361009
0.46887877 0.42323945 0.40576760
0.44693283 0.45795038 0.25625881
0.33857807 0.37370203 0.43664996
0.40953154 0.38860342 0.51618157
0.30928612 0.47713706 0.55137764
0.35690304 0.49106718 0.60633758
0.48964221 0.56998979 0.31335033
0.47200861 0.57742885 0.41848756
0.64579342 0.63959871 0.56746175
0.68405247 0.61936787 0.48195208
0.62040570 0.62481694 0.31504295
0.55366385 0.57060353 0.56846012
0.53202633 0.54313991 0.46446826
0.53903320 0.63026671 0.48494590
0.59920684 0.82562160 0.46486046
0.60201682 0.78071087 0.56719574
0.56788712 0.75104780 0.47908682
0.65127720 0.75134744 0.30109615
0.69551083 0.80114652 0.50985742
0.65226659 0.41658338 0.34619061
0.67993202 0.40124430 0.49773494
0.53406187 0.28822448 0.40532691
0.56765725 0.36306722 0.29289391
0.53350361 0.41547188 0.57378821
0.55354174 0.29664850 0.57919147
0.61250865 0.43347156 0.66936516
0.63296059 0.35579133 0.66759162
0.63546366 0.26857721 0.29089146
0.62037959 0.21971442 0.37637259
position of ions in cartesian coordinates (Angst):
6.30911130 10.55526020 4.77359865
7.86763080 7.95147620 4.04171025
3.96178920 9.13075700 3.29318940
19.50000210 12.76269340 7.41593115
16.61104140 11.60975880 7.44516240
17.99881440 15.50393020 7.41375360
7.92646560 9.81501620 4.14655965
4.90837620 10.72473540 3.55899645
10.66963350 10.79996140 5.28791610
13.33981710 9.50714540 5.29443330
11.10098610 8.45688760 7.15464420
18.31773780 11.48599300 6.70012485
19.42630440 14.49481660 6.74275470
19.22237610 8.43209000 6.64413675
17.27521170 6.40463120 5.58705480
17.12126520 7.32195800 8.51294250
8.30350320 10.47498360 2.67839160
9.12527880 10.22152700 5.21044845
5.64294120 11.24173100 2.14451160
3.84795150 11.94674780 3.96412200
18.23870880 11.65156560 5.05505145
18.90620040 9.99029240 7.06223580
19.29973050 14.27854680 5.08588800
20.85443880 15.32272120 6.97800690
11.71024770 9.54092520 5.91308910
10.22697870 9.21309420 8.43531825
13.98727320 11.10650240 5.37727965
17.86141680 7.38909440 6.91526595
18.17776530 7.69727500 9.81692580
18.32563200 5.15038580 5.02732755
5.96055030 9.98297560 5.65067235
6.54458580 11.57198840 5.13605280
7.53855210 10.87974500 2.21787615
7.71277830 7.49136600 5.02906740
8.81916180 7.57072980 3.64030770
7.06443060 7.60991440 3.37104615
3.16646610 9.25494180 2.54224230
3.49552650 8.77611880 4.22588955
4.63360710 8.33444680 2.93884605
5.08772280 11.70391120 1.49671695
2.99611170 11.69950640 4.35454710
11.16231300 11.19935160 3.94015245
10.63658280 11.97695280 6.20415135
14.06636310 8.46478900 6.08651400
13.40798490 9.15900760 3.84388215
10.15734210 7.47404060 6.54974940
12.28594620 7.77206840 7.74272355
9.27858360 9.54274120 8.27066460
10.70709120 9.82134360 9.09506370
14.68926630 11.39979580 4.70025495
14.16025830 11.54857700 6.27731340
19.37380260 12.79197420 8.51192625
20.52157410 12.38735740 7.22928120
18.61217100 12.49633880 4.72564425
16.60991550 11.41207060 8.52690180
15.96078990 10.86279820 6.96702390
16.17099600 12.60533420 7.27418850
17.97620520 16.51243200 6.97290690
18.06050460 15.61421740 8.50793610
17.03661360 15.02095600 7.18630230
19.53831600 15.02694880 4.51644225
20.86532490 16.02293040 7.64786130
19.56799770 8.33166760 5.19285915
20.39796060 8.02488600 7.46602410
16.02185610 5.76448960 6.07990365
17.02971750 7.26134440 4.39340865
16.00510830 8.30943760 8.60682315
16.60625220 5.93297000 8.68787205
18.37525950 8.66943120 10.04047740
18.98881770 7.11582660 10.01387430
19.06390980 5.37154420 4.36337190
18.61138770 4.39428840 5.64558885
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1429 (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) : 0.1449564E+04 (-0.4420108E+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 = 14404.11693039
-Hartree energ DENC = -19921.91579279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94672754
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01005765
eigenvalues EBANDS = -1102.44377105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.56410392 eV
energy without entropy = 1449.55404627 energy(sigma->0) = 1449.56075137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224245E+04 (-0.1149567E+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 = 14404.11693039
-Hartree energ DENC = -19921.91579279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94672754
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05510885
eigenvalues EBANDS = -2326.73342892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.31949726 eV
energy without entropy = 225.26438840 energy(sigma->0) = 225.30112764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5876950E+03 (-0.5843759E+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 = 14404.11693039
-Hartree energ DENC = -19921.91579279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94672754
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02181870
eigenvalues EBANDS = -2914.39515312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.37551710 eV
energy without entropy = -362.39733580 energy(sigma->0) = -362.38279000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7093271E+02 (-0.7067184E+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 = 14404.11693039
-Hartree energ DENC = -19921.91579279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94672754
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03924319
eigenvalues EBANDS = -2985.34529097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.30823046 eV
energy without entropy = -433.34747365 energy(sigma->0) = -433.32131152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587425E+01 (-0.1584988E+01)
number of electron 184.0000087 magnetization
augmentation part 8.2845579 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44204E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -19921.91579279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94672754
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03949971
eigenvalues EBANDS = -2986.93297272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89565568 eV
energy without entropy = -434.93515540 energy(sigma->0) = -434.90882225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587470E+02 (-0.1475992E+02)
number of electron 184.0000071 magnetization
augmentation part 6.3918889 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20350.27692048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.22575537
PAW double counting = 10123.72918079 -9978.23670714
entropy T*S EENTRO = 0.04942009
eigenvalues EBANDS = -2532.87031926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02095465 eV
energy without entropy = -389.07037474 energy(sigma->0) = -389.03742801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3449079E+01 (-0.1352112E+01)
number of electron 184.0000069 magnetization
augmentation part 6.0998174 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.2869 1.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20493.25362446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.42211860
PAW double counting = 15021.27956327 -14876.50952919
entropy T*S EENTRO = 0.02907568
eigenvalues EBANDS = -2393.89811599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57187610 eV
energy without entropy = -385.60095179 energy(sigma->0) = -385.58156800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459644E+01 (-0.2259641E+00)
number of electron 184.0000070 magnetization
augmentation part 6.1957411 magnetization
Broyden mixing:
rms(total) = 0.43542E+00 rms(broyden)= 0.43535E+00
rms(prec ) = 0.45474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.2695 1.0735 1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20566.56621543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38814819
PAW double counting = 17234.31718337 -17089.75733240
entropy T*S EENTRO = 0.03602281
eigenvalues EBANDS = -2322.88867508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11223255 eV
energy without entropy = -384.14825537 energy(sigma->0) = -384.12424016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5410057E+00 (-0.1653298E+00)
number of electron 184.0000069 magnetization
augmentation part 6.1686471 magnetization
Broyden mixing:
rms(total) = 0.13080E+00 rms(broyden)= 0.13065E+00
rms(prec ) = 0.14908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
2.2896 1.1046 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20649.13874851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56148034
PAW double counting = 18923.88336611 -18779.63061104
entropy T*S EENTRO = 0.01875535
eigenvalues EBANDS = -2243.62410513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57122690 eV
energy without entropy = -383.58998225 energy(sigma->0) = -383.57747868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7952099E-01 (-0.1730000E-01)
number of electron 184.0000069 magnetization
augmentation part 6.1597950 magnetization
Broyden mixing:
rms(total) = 0.91789E-01 rms(broyden)= 0.91729E-01
rms(prec ) = 0.10838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
2.2927 1.1718 0.9813 0.9577 0.9577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20666.41113461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01050750
PAW double counting = 18988.96704344 -18844.68551581
entropy T*S EENTRO = 0.03639059
eigenvalues EBANDS = -2226.76763299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49170591 eV
energy without entropy = -383.52809650 energy(sigma->0) = -383.50383611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3365002E-01 (-0.8937291E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1575528 magnetization
Broyden mixing:
rms(total) = 0.64424E-01 rms(broyden)= 0.64313E-01
rms(prec ) = 0.80101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
2.1539 1.6944 1.0546 1.0546 0.7696 0.7696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20680.07930886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27855717
PAW double counting = 19007.85828227 -18863.53307018
entropy T*S EENTRO = 0.04441729
eigenvalues EBANDS = -2213.38556957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45805589 eV
energy without entropy = -383.50247319 energy(sigma->0) = -383.47286166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1769045E-01 (-0.2346289E-02)
number of electron 184.0000070 magnetization
augmentation part 6.1547475 magnetization
Broyden mixing:
rms(total) = 0.68373E-01 rms(broyden)= 0.68176E-01
rms(prec ) = 0.82259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
2.1908 1.6956 1.0095 1.0095 0.9480 0.9480 0.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20695.53403128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53693475
PAW double counting = 18988.63864940 -18844.26423239
entropy T*S EENTRO = 0.04773364
eigenvalues EBANDS = -2198.22405555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44036545 eV
energy without entropy = -383.48809908 energy(sigma->0) = -383.45627666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.9333357E-02 (-0.2624071E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1515704 magnetization
Broyden mixing:
rms(total) = 0.54101E-01 rms(broyden)= 0.53879E-01
rms(prec ) = 0.66949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
2.3355 2.3355 1.1437 1.1437 0.9666 0.7301 0.7301 0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20702.68568139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67243434
PAW double counting = 18993.09478473 -18848.70999637
entropy T*S EENTRO = 0.04745922
eigenvalues EBANDS = -2191.20866861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43103209 eV
energy without entropy = -383.47849131 energy(sigma->0) = -383.44685183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4121376E-02 (-0.5689156E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1530808 magnetization
Broyden mixing:
rms(total) = 0.76165E-01 rms(broyden)= 0.75895E-01
rms(prec ) = 0.85597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
2.6111 2.6111 1.0938 1.0938 0.9170 0.9187 0.9187 0.3561 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20719.69964171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92335639
PAW double counting = 18973.13136464 -18828.70350261
entropy T*S EENTRO = 0.05161411
eigenvalues EBANDS = -2174.48873751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42691071 eV
energy without entropy = -383.47852482 energy(sigma->0) = -383.44411542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.7788824E-02 (-0.3074856E-02)
number of electron 184.0000070 magnetization
augmentation part 6.1509333 magnetization
Broyden mixing:
rms(total) = 0.26706E-01 rms(broyden)= 0.26443E-01
rms(prec ) = 0.34520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
3.0985 2.5729 0.9481 0.9481 1.0473 1.0473 0.8814 0.8814 0.3076 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20729.68958613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06198922
PAW double counting = 18956.66299154 -18812.21774201
entropy T*S EENTRO = 0.05079030
eigenvalues EBANDS = -2164.64620079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41912189 eV
energy without entropy = -383.46991219 energy(sigma->0) = -383.43605199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3952659E-02 (-0.7682602E-03)
number of electron 184.0000069 magnetization
augmentation part 6.1486873 magnetization
Broyden mixing:
rms(total) = 0.14590E-01 rms(broyden)= 0.14486E-01
rms(prec ) = 0.20524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
3.3956 2.4989 1.3634 1.3634 0.9161 0.9161 0.9908 0.9908 0.7298 0.3093
0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20738.65257349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16558751
PAW double counting = 18941.23581007 -18796.78042507
entropy T*S EENTRO = 0.05077768
eigenvalues EBANDS = -2155.80088722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42307455 eV
energy without entropy = -383.47385223 energy(sigma->0) = -383.44000044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1270451E-01 (-0.1156503E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1476463 magnetization
Broyden mixing:
rms(total) = 0.32725E-01 rms(broyden)= 0.32654E-01
rms(prec ) = 0.37003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
3.4783 2.5051 1.3447 1.3447 0.9966 0.9966 0.9026 0.9026 0.5939 0.3263
0.3263 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20746.73387086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22476693
PAW double counting = 18933.11020055 -18788.65350975
entropy T*S EENTRO = 0.04885157
eigenvalues EBANDS = -2147.79085348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43577906 eV
energy without entropy = -383.48463063 energy(sigma->0) = -383.45206291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4348261E-03 (-0.1956354E-03)
number of electron 184.0000069 magnetization
augmentation part 6.1485575 magnetization
Broyden mixing:
rms(total) = 0.17147E-01 rms(broyden)= 0.17131E-01
rms(prec ) = 0.20503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
4.0230 2.4907 2.0436 1.1974 1.0536 1.0536 0.9085 0.9085 0.6055 0.5261
0.5261 0.3087 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20747.51944708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22972702
PAW double counting = 18931.44717695 -18786.98902016
entropy T*S EENTRO = 0.04966922
eigenvalues EBANDS = -2147.01208616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43534423 eV
energy without entropy = -383.48501345 energy(sigma->0) = -383.45190064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9641090E-02 (-0.1936092E-03)
number of electron 184.0000069 magnetization
augmentation part 6.1479267 magnetization
Broyden mixing:
rms(total) = 0.16926E-01 rms(broyden)= 0.16917E-01
rms(prec ) = 0.19376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
4.6724 2.5163 2.2305 1.1928 1.0845 1.0845 0.8791 0.8791 0.9487 0.7564
0.7564 0.3097 0.3097 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20753.82328551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26484187
PAW double counting = 18927.43224430 -18782.97295415
entropy T*S EENTRO = 0.04916026
eigenvalues EBANDS = -2140.75362808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44498532 eV
energy without entropy = -383.49414558 energy(sigma->0) = -383.46137207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6140444E-02 (-0.1205848E-03)
number of electron 184.0000069 magnetization
augmentation part 6.1481431 magnetization
Broyden mixing:
rms(total) = 0.60547E-02 rms(broyden)= 0.60099E-02
rms(prec ) = 0.74032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
5.0667 2.4497 2.4497 1.1870 1.1870 1.2636 0.8682 0.8682 0.9383 0.9383
0.7879 0.7879 0.3096 0.3096 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20756.88114247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27638540
PAW double counting = 18926.84070063 -18782.38018524
entropy T*S EENTRO = 0.04993526
eigenvalues EBANDS = -2137.71545532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45112577 eV
energy without entropy = -383.50106102 energy(sigma->0) = -383.46777085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7360245E-02 (-0.5703791E-04)
number of electron 184.0000069 magnetization
augmentation part 6.1483676 magnetization
Broyden mixing:
rms(total) = 0.38349E-02 rms(broyden)= 0.38179E-02
rms(prec ) = 0.47415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
5.5466 2.6202 2.3722 1.6331 1.3460 0.9075 0.9075 1.0477 1.0477 0.9531
0.9531 0.7267 0.7267 0.3096 0.3096 0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20758.63712985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27145586
PAW double counting = 18929.25686838 -18784.79529087
entropy T*S EENTRO = 0.05016953
eigenvalues EBANDS = -2135.96319505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45848601 eV
energy without entropy = -383.50865554 energy(sigma->0) = -383.47520919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4854797E-02 (-0.2171275E-04)
number of electron 184.0000069 magnetization
augmentation part 6.1481704 magnetization
Broyden mixing:
rms(total) = 0.24487E-02 rms(broyden)= 0.24451E-02
rms(prec ) = 0.31141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
6.5938 3.0851 2.2897 2.2897 1.1199 1.1199 1.1388 1.1388 0.8866 0.8866
0.9249 0.9249 0.7410 0.7410 0.3096 0.3096 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20759.80797730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26887658
PAW double counting = 18930.60267031 -18786.14043186
entropy T*S EENTRO = 0.05026558
eigenvalues EBANDS = -2134.79538011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46334081 eV
energy without entropy = -383.51360639 energy(sigma->0) = -383.48009600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3773854E-02 (-0.1550043E-04)
number of electron 184.0000069 magnetization
augmentation part 6.1481401 magnetization
Broyden mixing:
rms(total) = 0.29462E-02 rms(broyden)= 0.29436E-02
rms(prec ) = 0.34116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
7.0844 3.2228 2.3062 1.6047 1.6047 1.5401 0.8940 0.8940 1.0362 1.0362
1.0226 1.0226 0.8727 0.7487 0.7487 0.3096 0.3096 0.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20760.73530119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26541872
PAW double counting = 18931.10977901 -18786.64659086
entropy T*S EENTRO = 0.05036350
eigenvalues EBANDS = -2133.86941983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46711466 eV
energy without entropy = -383.51747816 energy(sigma->0) = -383.48390249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1674238E-02 (-0.7066288E-05)
number of electron 184.0000069 magnetization
augmentation part 6.1480438 magnetization
Broyden mixing:
rms(total) = 0.88228E-03 rms(broyden)= 0.86899E-03
rms(prec ) = 0.12163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
7.5245 3.7479 2.3110 2.3110 1.7112 1.1953 1.1953 1.1418 1.0827 1.0827
0.8855 0.8855 0.8966 0.8966 0.7423 0.7423 0.3096 0.3096 0.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20761.02903985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26431362
PAW double counting = 18930.65091178 -18786.18769502
entropy T*S EENTRO = 0.05019412
eigenvalues EBANDS = -2133.57610953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46878890 eV
energy without entropy = -383.51898301 energy(sigma->0) = -383.48552027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1812909E-02 (-0.1018599E-04)
number of electron 184.0000069 magnetization
augmentation part 6.1479749 magnetization
Broyden mixing:
rms(total) = 0.11264E-02 rms(broyden)= 0.11235E-02
rms(prec ) = 0.12704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5682
7.8078 4.2120 2.3837 2.3837 1.6588 1.3337 1.3337 1.3404 1.0448 1.0448
0.8880 0.8880 0.8817 0.8817 0.7418 0.7418 0.7911 0.3096 0.3096 0.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20761.18585797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26128729
PAW double counting = 18931.54762772 -18787.08455863
entropy T*S EENTRO = 0.05025715
eigenvalues EBANDS = -2133.41799337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47060181 eV
energy without entropy = -383.52085896 energy(sigma->0) = -383.48735419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4928768E-03 (-0.1437809E-05)
number of electron 184.0000069 magnetization
augmentation part 6.1479714 magnetization
Broyden mixing:
rms(total) = 0.55088E-03 rms(broyden)= 0.54981E-03
rms(prec ) = 0.65833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6104
8.1653 4.4882 2.5456 2.5456 1.7346 1.7346 1.1873 1.1873 1.1247 1.1247
0.8893 0.8893 0.9255 0.9255 0.9618 0.9006 0.7400 0.7400 0.3096 0.3096
0.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20761.24387730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26030760
PAW double counting = 18931.68618483 -18787.22314662
entropy T*S EENTRO = 0.05025236
eigenvalues EBANDS = -2133.35945153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47109469 eV
energy without entropy = -383.52134704 energy(sigma->0) = -383.48784547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3838568E-03 (-0.1642731E-05)
number of electron 184.0000069 magnetization
augmentation part 6.1479960 magnetization
Broyden mixing:
rms(total) = 0.39229E-03 rms(broyden)= 0.39088E-03
rms(prec ) = 0.45911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
8.2937 5.0563 2.6904 2.6904 1.8521 1.8521 1.3444 1.1571 1.1571 1.1144
1.1144 0.8838 0.8838 0.9198 0.9198 0.8501 0.8501 0.7378 0.7378 0.3096
0.3096 0.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20761.27133466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25947850
PAW double counting = 18931.38961604 -18786.92648559
entropy T*S EENTRO = 0.05021032
eigenvalues EBANDS = -2133.33159913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47147854 eV
energy without entropy = -383.52168886 energy(sigma->0) = -383.48821531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1685030E-03 (-0.4271823E-06)
number of electron 184.0000069 magnetization
augmentation part 6.1479705 magnetization
Broyden mixing:
rms(total) = 0.33288E-03 rms(broyden)= 0.33236E-03
rms(prec ) = 0.38365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6719
8.5159 5.4448 2.8346 2.8346 1.9378 1.9378 1.1651 1.1651 1.2952 1.2952
0.8880 0.8880 1.0397 1.0397 0.9874 0.9874 0.8567 0.8567 0.7386 0.7386
0.3096 0.3096 0.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20761.29081944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25967562
PAW double counting = 18931.48633653 -18787.02333623
entropy T*S EENTRO = 0.05021572
eigenvalues EBANDS = -2133.31235524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47164704 eV
energy without entropy = -383.52186277 energy(sigma->0) = -383.48838562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8878405E-04 (-0.3290099E-06)
number of electron 184.0000069 magnetization
augmentation part 6.1479626 magnetization
Broyden mixing:
rms(total) = 0.15751E-03 rms(broyden)= 0.15691E-03
rms(prec ) = 0.18671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
8.5560 5.7988 3.0873 2.4629 2.2486 2.2486 1.1890 1.1890 1.2937 1.2937
0.8847 0.8847 1.0107 1.0107 1.0747 0.9959 0.9959 0.8756 0.8756 0.7391
0.7391 0.3096 0.3096 0.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20761.30216222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25955402
PAW double counting = 18931.47693782 -18787.01397082
entropy T*S EENTRO = 0.05023207
eigenvalues EBANDS = -2133.30096269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47173583 eV
energy without entropy = -383.52196790 energy(sigma->0) = -383.48847985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4016312E-04 (-0.1286504E-06)
number of electron 184.0000069 magnetization
augmentation part 6.1479654 magnetization
Broyden mixing:
rms(total) = 0.11594E-03 rms(broyden)= 0.11559E-03
rms(prec ) = 0.13701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7330
8.6670 6.1231 3.6350 2.7853 2.1332 2.1332 1.8390 1.1875 1.1875 1.2987
1.2987 0.8867 0.8867 1.0315 1.0315 1.0161 1.0161 0.9259 0.8786 0.8786
0.7393 0.7393 0.3096 0.3096 0.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20761.30534820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25951268
PAW double counting = 18931.56891359 -18787.10593625
entropy T*S EENTRO = 0.05022963
eigenvalues EBANDS = -2133.29778343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47177599 eV
energy without entropy = -383.52200562 energy(sigma->0) = -383.48851920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3679446E-04 (-0.1455170E-06)
number of electron 184.0000069 magnetization
augmentation part 6.1479713 magnetization
Broyden mixing:
rms(total) = 0.11086E-03 rms(broyden)= 0.11058E-03
rms(prec ) = 0.12275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7444
8.7736 6.4290 3.9407 2.6480 2.3463 2.1136 2.1136 1.2119 1.2119 1.2416
1.2416 1.1626 0.8861 0.8861 1.0217 1.0217 0.9831 0.9831 0.9235 0.8641
0.8641 0.7391 0.7391 0.3096 0.3096 0.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20761.31173269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25941920
PAW double counting = 18931.43416232 -18786.97116433
entropy T*S EENTRO = 0.05021925
eigenvalues EBANDS = -2133.29135252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47181279 eV
energy without entropy = -383.52203203 energy(sigma->0) = -383.48855254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8268096E-05 (-0.5066493E-07)
number of electron 184.0000069 magnetization
augmentation part 6.1479713 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.11693039
-Hartree energ DENC = -20761.31520259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25947393
PAW double counting = 18931.43357757 -18786.97058103
entropy T*S EENTRO = 0.05022005
eigenvalues EBANDS = -2133.28794496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47182105 eV
energy without entropy = -383.52204110 energy(sigma->0) = -383.48856107
--------------------------------------------------------------------------------------------------------
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 -57.5822 2 -57.4200 3 -57.9646 4 -57.6540 5 -57.5655
6 -58.0301 7 -93.0634 8 -93.5194 9 -93.0478 10 -92.7849
11 -92.7663 12 -93.1849 13 -93.5829 14 -93.1352 15 -92.8189
16 -92.7855 17 -79.3656 18 -79.7101 19 -80.4289 20 -80.2425
21 -79.5317 22 -79.8184 23 -80.5102 24 -80.2977 25 -71.9740
26 -72.2164 27 -72.2391 28 -71.9336 29 -72.1484 30 -72.3252
31 -41.6985 32 -41.6041 33 -43.4087 34 -41.2169 35 -41.1728
36 -41.2766 37 -41.7616 38 -41.7985 39 -41.7318 40 -44.7513
41 -44.6864 42 -39.7482 43 -39.7272 44 -39.7114 45 -39.7574
46 -39.7157 47 -39.7978 48 -42.9133 49 -42.9294 50 -42.8971
51 -42.9623 52 -41.7762 53 -41.6898 54 -43.5624 55 -41.3971
56 -41.3472 57 -41.4921 58 -41.8253 59 -41.8533 60 -41.8028
61 -44.8317 62 -44.7401 63 -39.9171 64 -39.8448 65 -39.8367
66 -39.8275 67 -39.7310 68 -39.7919 69 -42.9061 70 -42.9107
71 -43.0322 72 -43.0488
E-fermi : -5.1784 XC(G=0): -1.0314 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0705 2.00000
2 -25.0038 2.00000
3 -24.5187 2.00000
4 -24.4476 2.00000
5 -24.1731 2.00000
6 -24.0605 2.00000
7 -23.6636 2.00000
8 -23.5285 2.00000
9 -20.5157 2.00000
10 -20.5115 2.00000
11 -20.3271 2.00000
12 -20.3207 2.00000
13 -19.5438 2.00000
14 -19.5366 2.00000
15 -17.3073 2.00000
16 -17.2262 2.00000
17 -16.8224 2.00000
18 -16.6977 2.00000
19 -16.4180 2.00000
20 -16.2731 2.00000
21 -13.7217 2.00000
22 -13.5913 2.00000
23 -13.3773 2.00000
24 -13.2276 2.00000
25 -12.8062 2.00000
26 -12.7572 2.00000
27 -12.5695 2.00000
28 -12.5097 2.00000
29 -12.2700 2.00000
30 -12.1338 2.00000
31 -11.7116 2.00000
32 -11.6210 2.00000
33 -11.4408 2.00000
34 -11.3463 2.00000
35 -11.3056 2.00000
36 -11.2968 2.00000
37 -10.5649 2.00000
38 -10.5156 2.00000
39 -10.2531 2.00000
40 -10.1734 2.00000
41 -10.0214 2.00000
42 -9.9214 2.00000
43 -9.8613 2.00000
44 -9.7823 2.00000
45 -9.6602 2.00000
46 -9.6422 2.00000
47 -9.5513 2.00000
48 -9.5149 2.00000
49 -9.4471 2.00000
50 -9.3883 2.00000
51 -9.2903 2.00000
52 -9.2004 2.00000
53 -9.1595 2.00000
54 -9.0979 2.00000
55 -9.0765 2.00000
56 -8.9365 2.00000
57 -8.8146 2.00000
58 -8.7114 2.00000
59 -8.6385 2.00000
60 -8.6364 2.00000
61 -8.4776 2.00000
62 -8.4432 2.00000
63 -8.2233 2.00000
64 -8.1807 2.00000
65 -8.1089 2.00000
66 -8.0687 2.00000
67 -7.9235 2.00000
68 -7.9213 2.00000
69 -7.8656 2.00000
70 -7.7872 2.00000
71 -7.5301 2.00000
72 -7.4655 2.00000
73 -7.4384 2.00000
74 -7.3491 2.00000
75 -7.1991 2.00000
76 -7.1119 2.00000
77 -7.0642 2.00000
78 -7.0347 2.00000
79 -6.8834 2.00000
80 -6.8502 2.00000
81 -6.7803 2.00000
82 -6.7274 2.00000
83 -6.7145 2.00000
84 -6.5619 2.00000
85 -6.1017 2.00000
86 -6.0518 2.00000
87 -5.9474 2.00000
88 -5.8886 2.00001
89 -5.3877 2.05863
90 -5.3875 2.05841
91 -5.3386 1.98059
92 -5.3136 1.90237
93 -0.8338 -0.00000
94 -0.7623 -0.00000
95 -0.3728 -0.00000
96 -0.3120 -0.00000
97 -0.1964 -0.00000
98 -0.1080 -0.00000
99 -0.0469 -0.00000
100 -0.0151 -0.00000
101 0.1504 0.00000
102 0.2521 0.00000
103 0.2865 0.00000
104 0.3417 0.00000
105 0.3852 0.00000
106 0.4076 0.00000
107 0.5233 0.00000
108 0.5351 0.00000
109 0.5603 0.00000
110 0.6134 0.00000
111 0.6517 0.00000
112 0.6686 0.00000
113 0.6779 0.00000
114 0.7048 0.00000
115 0.7517 0.00000
116 0.7790 0.00000
117 0.8069 0.00000
118 0.8209 0.00000
119 0.8397 0.00000
120 0.8565 0.00000
121 0.9113 0.00000
122 0.9221 0.00000
123 0.9360 0.00000
124 1.0520 0.00000
125 1.0650 0.00000
126 1.0835 0.00000
127 1.0961 0.00000
128 1.1195 0.00000
129 1.1619 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
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.102 0.203 -0.037 0.015 0.031 -0.006
-3.071 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -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 4995.60322 3984.74860 5423.75232 644.96823 -456.22658 1350.08594
Hartree 6972.82982 6118.60636 7669.88747 545.82710 -384.13162 1300.32277
E(xc) -723.85305 -724.15403 -723.94786 0.27232 -0.29861 -0.06447
Local -13959.81243-12092.44982-15061.13783 -1183.10987 818.68340 -2652.34642
n-local -65.31713 -62.91245 -64.64949 -0.06570 -0.24376 -1.29725
augment 10.94669 10.19951 10.07517 -0.35549 1.46299 -0.05287
Kinetic 2746.30826 2742.22331 2722.20757 -7.19953 20.77308 3.75653
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5318792 -10.9757693 -11.0499111 0.3370702 0.0188900 0.4042387
in kB -1.8748820 -1.9539032 -1.9671019 0.0600051 0.0033628 0.0719625
external PRESSURE = -1.9319624 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.567E+02 0.183E+03 0.277E+02 -.564E+02 -.180E+03 -.274E+02 -.314E+00 -.303E+01 -.269E+00 -.379E-04 -.167E-03 -.919E-04
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0.716E+02 -.607E+02 -.951E+02 -.687E+02 0.601E+02 0.938E+02 -.283E+01 0.628E+00 0.125E+01 0.302E-04 -.651E-04 0.126E-03
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0.750E+02 -.559E+02 -.103E+03 -.819E+02 0.531E+02 0.121E+03 0.691E+01 0.286E+01 -.176E+02 -.225E-03 0.786E-04 -.182E-03
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0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.420E-04 -.445E-06 0.347E-04
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0.262E+02 0.600E+02 -.163E+01 -.281E+02 -.620E+02 0.382E+00 0.194E+01 0.205E+01 0.125E+01 -.969E-05 -.100E-03 -.475E-04
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0.862E+02 -.192E+02 -.262E+02 -.929E+02 0.214E+02 0.251E+02 0.674E+01 -.224E+01 0.112E+01 -.166E-03 0.666E-04 0.129E-04
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0.136E+02 -.458E+01 -.821E+02 -.137E+02 0.360E+01 0.874E+02 0.589E-01 0.999E+00 -.529E+01 0.172E-04 -.291E-04 0.807E-04
0.387E+02 0.249E+02 0.380E+01 -.419E+02 -.286E+02 -.612E+01 0.321E+01 0.371E+01 0.236E+01 -.839E-05 -.364E-04 -.129E-05
0.395E+02 -.663E+02 -.107E+02 -.416E+02 0.711E+02 0.986E+01 0.215E+01 -.479E+01 0.808E+00 -.122E-04 0.211E-04 0.198E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 0.347E-05 -.404E-04 0.272E-04
0.399E+01 -.356E+02 -.735E+02 -.376E+01 0.361E+02 0.789E+02 -.229E+00 -.557E+00 -.532E+01 0.328E-05 -.191E-04 0.385E-04
0.618E+02 -.152E+02 -.425E+00 -.665E+02 0.128E+02 -.678E+00 0.474E+01 0.232E+01 0.110E+01 0.131E-04 -.126E-04 0.250E-04
-.356E+02 -.891E+02 0.868E+02 0.376E+02 0.954E+02 -.919E+02 -.203E+01 -.628E+01 0.505E+01 -.549E-06 -.340E-04 -.290E-04
-.374E+02 -.903E+02 -.711E+02 0.378E+02 0.963E+02 0.768E+02 -.341E+00 -.605E+01 -.569E+01 -.185E-04 0.176E-04 0.699E-04
-.469E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.723E+00 0.157E+00 0.298E+01 0.172E-04 -.318E-05 0.248E-04
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.841E+00 -.171E+01 -.431E-04 -.183E-04 0.446E-04
0.369E+02 0.444E+02 0.719E-02 -.396E+02 -.457E+02 0.974E+00 0.263E+01 0.134E+01 -.983E+00 0.165E-04 0.156E-04 0.343E-04
0.650E+01 0.175E+01 0.527E+02 -.704E+01 0.404E-01 -.552E+02 0.540E+00 -.179E+01 0.249E+01 0.149E-04 0.148E-04 0.238E-04
0.363E+02 -.229E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.231E+01 -.201E+01 -.195E+00 0.121E-03 -.374E-04 0.583E-04
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.604E+02 0.255E+02 0.110E+01 0.286E+01 -.389E+00 0.863E-04 0.806E-04 0.196E-04
-.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.686E+01 -.167E+01 -.565E-04 -.306E-03 -.766E-04
-.761E+02 0.573E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.148E+01 -.252E-03 0.191E-03 -.862E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.697E+02 -.515E+01 -.153E+01 0.478E+01 0.677E-04 0.552E-04 -.130E-04
-.352E+02 0.834E+02 -.330E+02 0.372E+02 -.888E+02 0.373E+02 -.194E+01 0.539E+01 -.431E+01 0.275E-04 -.678E-05 0.822E-04
-----------------------------------------------------------------------------------------------
0.390E+02 -.585E+02 -.317E+02 -.135E-12 0.142E-12 -.540E-12 -.390E+02 0.585E+02 0.317E+02 0.156E-02 -.105E-02 0.158E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30911 10.55526 4.77360 0.000995 -0.000281 -0.001599
7.86763 7.95148 4.04171 -0.001675 -0.004668 0.003042
3.96179 9.13076 3.29319 0.001371 0.001767 0.000554
19.50000 12.76269 7.41593 0.018548 0.001838 0.000494
16.61104 11.60976 7.44516 0.017057 -0.004917 0.033040
17.99881 15.50393 7.41375 0.000563 0.001544 -0.002567
7.92647 9.81502 4.14656 -0.006383 -0.006477 -0.007117
4.90838 10.72474 3.55900 -0.000434 0.003454 -0.002060
10.66963 10.79996 5.28792 -0.001800 0.013513 0.002532
13.33982 9.50715 5.29443 -0.021597 0.010596 -0.032730
11.10099 8.45689 7.15464 -0.003922 -0.004636 0.006478
18.31774 11.48599 6.70012 0.011851 0.006700 0.025968
19.42630 14.49482 6.74275 0.018369 0.009474 0.002076
19.22238 8.43209 6.64414 -0.001244 -0.000283 0.007052
17.27521 6.40463 5.58705 -0.008573 0.002443 0.003856
17.12127 7.32196 8.51294 0.005911 0.003173 0.005072
8.30350 10.47498 2.67839 -0.002032 -0.010542 -0.009922
9.12528 10.22153 5.21045 -0.003736 0.004750 0.001008
5.64294 11.24173 2.14451 -0.006154 0.002399 -0.001480
3.84795 11.94675 3.96412 -0.001714 -0.005775 0.005624
18.23871 11.65157 5.05505 -0.017928 0.000372 0.011474
18.90620 9.99029 7.06224 0.016514 0.002012 0.000195
19.29973 14.27855 5.08589 0.006736 -0.004284 -0.003544
20.85444 15.32272 6.97801 -0.005386 0.006136 -0.003151
11.71025 9.54093 5.91309 0.012058 -0.001079 -0.013185
10.22698 9.21309 8.43532 -0.001543 -0.001421 0.003151
13.98727 11.10650 5.37728 -0.041786 0.008166 -0.031631
17.86142 7.38909 6.91527 0.002698 0.004048 -0.001869
18.17777 7.69728 9.81693 0.003884 0.003401 0.003694
18.32563 5.15039 5.02733 -0.003504 0.000665 0.000869
5.96055 9.98298 5.65067 0.000687 0.002660 -0.001665
6.54459 11.57199 5.13605 0.001211 -0.001344 -0.003874
7.53855 10.87975 2.21788 -0.000758 -0.002274 -0.001695
7.71278 7.49137 5.02907 -0.003473 -0.004592 0.002792
8.81916 7.57073 3.64031 -0.001442 -0.002959 0.000984
7.06443 7.60991 3.37105 -0.000757 0.000335 0.000367
3.16647 9.25494 2.54224 -0.000734 0.002036 -0.000352
3.49553 8.77612 4.22589 -0.002160 0.001961 0.001683
4.63361 8.33445 2.93885 -0.001701 -0.004679 -0.000170
5.08772 11.70391 1.49672 -0.001064 0.000441 0.002737
2.99611 11.69951 4.35455 0.003605 -0.005891 0.000706
11.16231 11.19935 3.94015 -0.001823 0.001225 0.001689
10.63658 11.97695 6.20415 -0.002170 -0.003746 -0.000826
14.06636 8.46479 6.08651 0.001454 0.005519 -0.004991
13.40798 9.15901 3.84388 -0.015466 -0.026597 -0.004924
10.15734 7.47404 6.54975 -0.003644 -0.005988 -0.000181
12.28595 7.77207 7.74272 -0.000825 0.000380 -0.001862
9.27858 9.54274 8.27066 -0.003424 -0.002080 -0.001557
10.70709 9.82134 9.09506 -0.005329 0.000364 -0.000966
14.68927 11.39980 4.70025 -0.007949 -0.017207 -0.018441
14.16026 11.54858 6.27731 -0.064060 0.010289 -0.031374
19.37380 12.79197 8.51193 0.008820 0.002431 -0.001885
20.52157 12.38736 7.22928 0.022604 0.013776 0.001751
18.61217 12.49634 4.72564 -0.004401 0.000201 0.000255
16.60992 11.41207 8.52690 0.032637 0.021160 0.023876
15.96079 10.86280 6.96702 0.040217 -0.015942 0.036790
16.17100 12.60533 7.27419 0.013653 -0.013792 0.015733
17.97621 16.51243 6.97291 0.000840 0.002846 -0.001270
18.06050 15.61422 8.50794 0.002685 0.002104 -0.001938
17.03661 15.02096 7.18630 -0.003878 0.001788 -0.000523
19.53832 15.02695 4.51644 0.002850 0.002152 -0.004316
20.86532 16.02293 7.64786 -0.000107 0.003711 0.001891
19.56800 8.33167 5.19286 0.002476 0.000611 -0.000340
20.39796 8.02489 7.46602 0.003783 -0.002146 0.003380
16.02186 5.76449 6.07990 0.004410 0.004284 -0.001986
17.02972 7.26134 4.39341 0.000287 0.003970 -0.003442
16.00511 8.30944 8.60682 -0.000251 -0.007009 0.003799
16.60625 5.93297 8.68787 0.002821 -0.005163 -0.000483
18.37526 8.66943 10.04048 -0.002538 -0.004237 -0.003378
18.98882 7.11583 10.01387 -0.002147 0.002441 0.000223
19.06391 5.37154 4.36337 0.001455 -0.000496 -0.006380
18.61139 4.39429 5.64559 -0.003539 -0.002633 -0.005163
-----------------------------------------------------------------------------------
total drift: -0.012049 -0.008239 -0.002855
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4718210547 eV
energy without entropy= -383.5220411015 energy(sigma->0) = -383.48856107
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.673 1.507 0.017 2.197
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.984 0.238 1.902
11 0.679 0.981 0.235 1.896
12 0.666 0.961 0.336 1.964
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.212
27 0.965 2.235 0.014 3.213
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 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 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 704.413
User time (sec): 623.607
System time (sec): 80.806
Elapsed time (sec): 706.523
Maximum memory used (kb): 1305408.
Average memory used (kb): N/A
Minor page faults: 382305
Major page faults: 0
Voluntary context switches: 12741