iterations/neb0_image06_iter24_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 03:12:39
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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.490- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.270 0.490 0.285- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.360- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.606 0.576 0.439- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.422 0.434- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.602 0.584 0.329- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.330- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72
27 0.469 0.555 0.363- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.453- 14 1.73 15 1.76 16 1.76
29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72
30 0.605 0.258 0.326- 71 1.02 72 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.257 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.205- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.423 0.414- 10 1.50
45 0.452 0.456 0.264- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.494 0.569 0.321- 27 1.02
51 0.474 0.577 0.424- 27 1.02
52 0.640 0.641 0.559- 4 1.10
53 0.679 0.621 0.473- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.549 0.572 0.562- 5 1.10
56 0.530 0.543 0.459- 5 1.10
57 0.534 0.631 0.477- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.470- 6 1.10
61 0.646 0.752 0.292- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.49
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.284- 15 1.49
67 0.528 0.417 0.566- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.368- 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)
0.215628720 0.526779060 0.326834290
0.267603550 0.396600680 0.278111170
0.137368500 0.455531290 0.228107050
0.645125170 0.639331390 0.485745550
0.549853930 0.581964870 0.490371500
0.594636460 0.776142670 0.485608810
0.269553110 0.489787450 0.285060030
0.168938380 0.535226640 0.245878900
0.360955420 0.539097910 0.361067430
0.449349220 0.474019630 0.360336580
0.375261170 0.421774150 0.485827910
0.606005690 0.575582700 0.438683630
0.642264590 0.725789470 0.440830450
0.635429560 0.422443070 0.434219370
0.570540530 0.321085530 0.363816560
0.565306640 0.367041730 0.558762850
0.282115980 0.522728110 0.187154150
0.309463260 0.510212400 0.355941830
0.193441580 0.561230810 0.151686870
0.133564980 0.596266970 0.272915810
0.602383060 0.583667480 0.328941170
0.625021620 0.500411650 0.462101080
0.638068380 0.714828940 0.330366130
0.689808140 0.767175590 0.456601310
0.395388330 0.475856750 0.402874410
0.346169700 0.459669670 0.571166010
0.469154650 0.555140050 0.363263650
0.590080850 0.370428740 0.452567660
0.600681990 0.385853170 0.645544730
0.605490090 0.258393330 0.326395680
0.204010960 0.498180240 0.385314830
0.223477510 0.577617670 0.350981040
0.256626040 0.543006760 0.156470980
0.262430910 0.373579400 0.343925550
0.299314820 0.377543180 0.251339010
0.240818750 0.379542030 0.233407990
0.110848110 0.461769810 0.178071120
0.121835150 0.437838930 0.290328980
0.159767730 0.415707500 0.204520000
0.174905560 0.584218680 0.108424170
0.105165910 0.583944560 0.298979670
0.377367980 0.558989430 0.271266160
0.359907370 0.597868990 0.422267870
0.474200100 0.422849670 0.414004230
0.452151140 0.456123820 0.263860820
0.343890480 0.372689800 0.445354410
0.414870540 0.387645320 0.524788460
0.314586690 0.476191260 0.559994940
0.362213250 0.490146150 0.615016030
0.494371030 0.568516010 0.321372020
0.474331370 0.576819870 0.423790230
0.640487740 0.640549510 0.558704790
0.679110410 0.620553830 0.473384680
0.614992550 0.625689820 0.306510620
0.549261300 0.572253160 0.562392840
0.529607610 0.543054420 0.458550790
0.534216810 0.630962370 0.477067300
0.593874640 0.826571330 0.456232610
0.596695810 0.781681320 0.558555680
0.562544540 0.752044200 0.470484330
0.645952400 0.752306460 0.292445500
0.690167640 0.802157260 0.501241440
0.646923400 0.417577340 0.337531920
0.674629120 0.402279230 0.489131370
0.528782520 0.289238050 0.396801060
0.562359240 0.364054240 0.284427420
0.528184140 0.416514250 0.565554260
0.548190560 0.297622460 0.570697580
0.607124690 0.434438220 0.660872970
0.627649070 0.356707820 0.659037580
0.630132460 0.269561420 0.282244340
0.615046570 0.220635320 0.367677940
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)
0.21562872 0.52677906 0.32683429
0.26760355 0.39660068 0.27811117
0.13736850 0.45553129 0.22810705
0.64512517 0.63933139 0.48574555
0.54985393 0.58196487 0.49037150
0.59463646 0.77614267 0.48560881
0.26955311 0.48978745 0.28506003
0.16893838 0.53522664 0.24587890
0.36095542 0.53909791 0.36106743
0.44934922 0.47401963 0.36033658
0.37526117 0.42177415 0.48582791
0.60600569 0.57558270 0.43868363
0.64226459 0.72578947 0.44083045
0.63542956 0.42244307 0.43421937
0.57054053 0.32108553 0.36381656
0.56530664 0.36704173 0.55876285
0.28211598 0.52272811 0.18715415
0.30946326 0.51021240 0.35594183
0.19344158 0.56123081 0.15168687
0.13356498 0.59626697 0.27291581
0.60238306 0.58366748 0.32894117
0.62502162 0.50041165 0.46210108
0.63806838 0.71482894 0.33036613
0.68980814 0.76717559 0.45660131
0.39538833 0.47585675 0.40287441
0.34616970 0.45966967 0.57116601
0.46915465 0.55514005 0.36326365
0.59008085 0.37042874 0.45256766
0.60068199 0.38585317 0.64554473
0.60549009 0.25839333 0.32639568
0.20401096 0.49818024 0.38531483
0.22347751 0.57761767 0.35098104
0.25662604 0.54300676 0.15647098
0.26243091 0.37357940 0.34392555
0.29931482 0.37754318 0.25133901
0.24081875 0.37954203 0.23340799
0.11084811 0.46176981 0.17807112
0.12183515 0.43783893 0.29032898
0.15976773 0.41570750 0.20452000
0.17490556 0.58421868 0.10842417
0.10516591 0.58394456 0.29897967
0.37736798 0.55898943 0.27126616
0.35990737 0.59786899 0.42226787
0.47420010 0.42284967 0.41400423
0.45215114 0.45612382 0.26386082
0.34389048 0.37268980 0.44535441
0.41487054 0.38764532 0.52478846
0.31458669 0.47619126 0.55999494
0.36221325 0.49014615 0.61501603
0.49437103 0.56851601 0.32137202
0.47433137 0.57681987 0.42379023
0.64048774 0.64054951 0.55870479
0.67911041 0.62055383 0.47338468
0.61499255 0.62568982 0.30651062
0.54926130 0.57225316 0.56239284
0.52960761 0.54305442 0.45855079
0.53421681 0.63096237 0.47706730
0.59387464 0.82657133 0.45623261
0.59669581 0.78168132 0.55855568
0.56254454 0.75204420 0.47048433
0.64595240 0.75230646 0.29244550
0.69016764 0.80215726 0.50124144
0.64692340 0.41757734 0.33753192
0.67462912 0.40227923 0.48913137
0.52878252 0.28923805 0.39680106
0.56235924 0.36405424 0.28442742
0.52818414 0.41651425 0.56555426
0.54819056 0.29762246 0.57069758
0.60712469 0.43443822 0.66087297
0.62764907 0.35670782 0.65903758
0.63013246 0.26956142 0.28224434
0.61504657 0.22063532 0.36767794
position of ions in cartesian coordinates (Angst):
6.46886160 10.53558120 4.90251435
8.02810650 7.93201360 4.17166755
4.12105500 9.11062580 3.42160575
19.35375510 12.78662780 7.28618325
16.49561790 11.63929740 7.35557250
17.83909380 15.52285340 7.28413215
8.08659330 9.79574900 4.27590045
5.06815140 10.70453280 3.68818350
10.82866260 10.78195820 5.41601145
13.48047660 9.48039260 5.40504870
11.25783510 8.43548300 7.28741865
18.18017070 11.51165400 6.58025445
19.26793770 14.51578940 6.61245675
19.06288680 8.44886140 6.51329055
17.11621590 6.42171060 5.45724840
16.95919920 7.34083460 8.38144275
8.46347940 10.45456220 2.80731225
9.28389780 10.20424800 5.33912745
5.80324740 11.22461620 2.27530305
4.00694940 11.92533940 4.09373715
18.07149180 11.67334960 4.93411755
18.75064860 10.00823300 6.93151620
19.14205140 14.29657880 4.95549195
20.69424420 15.34351180 6.84901965
11.86164990 9.51713500 6.04311615
10.38509100 9.19339340 8.56749015
14.07463950 11.10280100 5.44895475
17.70242550 7.40857480 6.78851490
18.02045970 7.71706340 9.68317095
18.16470270 5.16786660 4.89593520
6.12032880 9.96360480 5.77972245
6.70432530 11.55235340 5.26471560
7.69878120 10.86013520 2.34706470
7.87292730 7.47158800 5.15888325
8.97944460 7.55086360 3.77008515
7.22456250 7.59084060 3.50111985
3.32544330 9.23539620 2.67106680
3.65505450 8.75677860 4.35493470
4.79303190 8.31415000 3.06780000
5.24716680 11.68437360 1.62636255
3.15497730 11.67889120 4.48469505
11.32103940 11.17978860 4.06899240
10.79722110 11.95737980 6.33401805
14.22600300 8.45699340 6.21006345
13.56453420 9.12247640 3.95791230
10.31671440 7.45379600 6.68031615
12.44611620 7.75290640 7.87182690
9.43760070 9.52382520 8.39992410
10.86639750 9.80292300 9.22524045
14.83113090 11.37032020 4.82058030
14.22994110 11.53639740 6.35685345
19.21463220 12.81099020 8.38057185
20.37331230 12.41107660 7.10077020
18.44977650 12.51379640 4.59765930
16.47783900 11.44506320 8.43589260
15.88822830 10.86108840 6.87826185
16.02650430 12.61924740 7.15600950
17.81623920 16.53142660 6.84348915
17.90087430 15.63362640 8.37833520
16.87633620 15.04088400 7.05726495
19.37857200 15.04612920 4.38668250
20.70502920 16.04314520 7.51862160
19.40770200 8.35154680 5.06297880
20.23887360 8.04558460 7.33697055
15.86347560 5.78476100 5.95201590
16.87077720 7.28108480 4.26641130
15.84552420 8.33028500 8.48331390
16.44571680 5.95244920 8.56046370
18.21374070 8.68876440 9.91309455
18.82947210 7.13415640 9.88556370
18.90397380 5.39122840 4.23366510
18.45139710 4.41270640 5.51516910
--------------------------------------------------------------------------------------------------------
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 2398
Maximum index for augmentation-charges 1424 (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) : 0.1450804E+04 (-0.4422355E+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 = 14851.16854071
-Hartree energ DENC = -20367.41559236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21881743
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00058090
eigenvalues EBANDS = -1103.01761061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.80352645 eV
energy without entropy = 1450.80410736 energy(sigma->0) = 1450.80372009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223275E+04 (-0.1147046E+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 = 14851.16854071
-Hartree energ DENC = -20367.41559236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21881743
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05671928
eigenvalues EBANDS = -2326.35029486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.52814239 eV
energy without entropy = 227.47142310 energy(sigma->0) = 227.50923596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5929402E+03 (-0.5896479E+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 = 14851.16854071
-Hartree energ DENC = -20367.41559236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21881743
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03132713
eigenvalues EBANDS = -2919.26505617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.41201108 eV
energy without entropy = -365.44333821 energy(sigma->0) = -365.42245345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6780328E+02 (-0.6754869E+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 = 14851.16854071
-Hartree energ DENC = -20367.41559236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21881743
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03909841
eigenvalues EBANDS = -2987.07610554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21528917 eV
energy without entropy = -433.25438758 energy(sigma->0) = -433.22832197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1484468E+01 (-0.1482004E+01)
number of electron 183.9999992 magnetization
augmentation part 8.2861112 magnetization
Broyden mixing:
rms(total) = 0.42647E+01 rms(broyden)= 0.42622E+01
rms(prec ) = 0.44244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -20367.41559236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21881743
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03951793
eigenvalues EBANDS = -2988.56099348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.69975758 eV
energy without entropy = -434.73927552 energy(sigma->0) = -434.71293023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4582123E+02 (-0.1483383E+02)
number of electron 183.9999989 magnetization
augmentation part 6.3889819 magnetization
Broyden mixing:
rms(total) = 0.20817E+01 rms(broyden)= 0.20809E+01
rms(prec ) = 0.21199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -20795.69848438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.47036809
PAW double counting = 10131.92672756 -9986.43970754
entropy T*S EENTRO = 0.04511738
eigenvalues EBANDS = -2534.59279906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.87853164 eV
energy without entropy = -388.92364901 energy(sigma->0) = -388.89357076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3435195E+01 (-0.1318514E+01)
number of electron 183.9999991 magnetization
augmentation part 6.0990341 magnetization
Broyden mixing:
rms(total) = 0.10407E+01 rms(broyden)= 0.10404E+01
rms(prec ) = 0.10658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -20938.32085450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.62831176
PAW double counting = 15038.22721090 -14893.46080294
entropy T*S EENTRO = 0.02847445
eigenvalues EBANDS = -2395.95592267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.44333670 eV
energy without entropy = -385.47181115 energy(sigma->0) = -385.45282818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1468727E+01 (-0.1992678E+00)
number of electron 183.9999991 magnetization
augmentation part 6.1941078 magnetization
Broyden mixing:
rms(total) = 0.42957E+00 rms(broyden)= 0.42951E+00
rms(prec ) = 0.44872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.2530 1.0695 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21012.28345210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.60925330
PAW double counting = 17274.00895175 -17129.45637694
entropy T*S EENTRO = 0.05055411
eigenvalues EBANDS = -2324.31378624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.97460980 eV
energy without entropy = -384.02516390 energy(sigma->0) = -383.99146117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5386925E+00 (-0.7054948E-01)
number of electron 183.9999992 magnetization
augmentation part 6.1676545 magnetization
Broyden mixing:
rms(total) = 0.11525E+00 rms(broyden)= 0.11506E+00
rms(prec ) = 0.13587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
2.3323 1.0659 1.0659 0.8007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21094.74361679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.69103896
PAW double counting = 18931.19712973 -18786.94631274
entropy T*S EENTRO = 0.04124186
eigenvalues EBANDS = -2245.08564464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43591733 eV
energy without entropy = -383.47715919 energy(sigma->0) = -383.44966462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7565002E-01 (-0.2464654E-01)
number of electron 183.9999992 magnetization
augmentation part 6.1593188 magnetization
Broyden mixing:
rms(total) = 0.10069E+00 rms(broyden)= 0.10050E+00
rms(prec ) = 0.11755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
2.3081 1.1559 0.9305 0.9305 0.4950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21114.64074599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29163385
PAW double counting = 19051.94503313 -18907.68026321
entropy T*S EENTRO = 0.05557215
eigenvalues EBANDS = -2225.74174355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36026731 eV
energy without entropy = -383.41583946 energy(sigma->0) = -383.37879136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1704603E-01 (-0.9154652E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1518877 magnetization
Broyden mixing:
rms(total) = 0.83613E-01 rms(broyden)= 0.83403E-01
rms(prec ) = 0.99925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
2.2072 1.5640 1.0555 1.0555 0.5932 0.3610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21122.25643517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42198361
PAW double counting = 19042.53129250 -18898.23605069
entropy T*S EENTRO = 0.05008311
eigenvalues EBANDS = -2218.26434097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34322129 eV
energy without entropy = -383.39330440 energy(sigma->0) = -383.35991566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2357327E-01 (-0.7575796E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1537690 magnetization
Broyden mixing:
rms(total) = 0.62928E-01 rms(broyden)= 0.62758E-01
rms(prec ) = 0.78208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
2.2419 2.2419 1.1380 1.1380 0.9251 0.3914 0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21136.42991824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63084337
PAW double counting = 19017.15033290 -18872.79767367
entropy T*S EENTRO = 0.05288223
eigenvalues EBANDS = -2204.33636092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31964802 eV
energy without entropy = -383.37253025 energy(sigma->0) = -383.33727543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.9612059E-02 (-0.2048252E-01)
number of electron 183.9999991 magnetization
augmentation part 6.1523366 magnetization
Broyden mixing:
rms(total) = 0.80357E-01 rms(broyden)= 0.80130E-01
rms(prec ) = 0.93217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
2.4930 2.4930 1.0967 1.0967 0.8301 0.8301 0.3628 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21156.00080633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95073971
PAW double counting = 19007.44836380 -18863.03951408
entropy T*S EENTRO = 0.05135871
eigenvalues EBANDS = -2185.13042409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31003596 eV
energy without entropy = -383.36139467 energy(sigma->0) = -383.32715553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1437850E-01 (-0.2502569E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1512020 magnetization
Broyden mixing:
rms(total) = 0.46647E-01 rms(broyden)= 0.46554E-01
rms(prec ) = 0.55117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
2.6322 2.6322 1.1065 1.1065 0.9897 0.6373 0.6373 0.4325 0.3645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21168.17156160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15315647
PAW double counting = 19008.79064346 -18864.36506560
entropy T*S EENTRO = 0.04982398
eigenvalues EBANDS = -2173.16290047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29565746 eV
energy without entropy = -383.34548144 energy(sigma->0) = -383.31226545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1713366E-04 (-0.1274546E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1486022 magnetization
Broyden mixing:
rms(total) = 0.29194E-01 rms(broyden)= 0.29146E-01
rms(prec ) = 0.36251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
2.8335 2.6546 1.1111 1.1111 0.9790 0.6935 0.6935 0.6629 0.3740 0.3740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21176.57126423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25774752
PAW double counting = 18993.68184216 -18849.24473983
entropy T*S EENTRO = 0.05100241
eigenvalues EBANDS = -2164.88050893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29567459 eV
energy without entropy = -383.34667700 energy(sigma->0) = -383.31267540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4918732E-02 (-0.1135693E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1481804 magnetization
Broyden mixing:
rms(total) = 0.23658E-01 rms(broyden)= 0.23512E-01
rms(prec ) = 0.29066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
3.2640 2.4985 1.1530 1.1530 1.0831 0.8105 0.8105 0.6161 0.6161 0.3741
0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21183.66519199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33060658
PAW double counting = 18980.25395325 -18835.80970651
entropy T*S EENTRO = 0.05078313
eigenvalues EBANDS = -2157.87128409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30059333 eV
energy without entropy = -383.35137646 energy(sigma->0) = -383.31752104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5668541E-02 (-0.4945832E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1479876 magnetization
Broyden mixing:
rms(total) = 0.12044E-01 rms(broyden)= 0.12014E-01
rms(prec ) = 0.16942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
3.7192 2.4670 1.6661 1.1296 1.1296 0.8767 0.8767 0.7204 0.7204 0.5505
0.3694 0.3694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21189.81166077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38709434
PAW double counting = 18975.17836676 -18830.72951108
entropy T*S EENTRO = 0.05022966
eigenvalues EBANDS = -2151.79102709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30626187 eV
energy without entropy = -383.35649153 energy(sigma->0) = -383.32300509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1126362E-01 (-0.5016589E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1474280 magnetization
Broyden mixing:
rms(total) = 0.23735E-01 rms(broyden)= 0.23691E-01
rms(prec ) = 0.27066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
4.6875 2.5360 2.3049 1.2065 1.0778 1.0778 0.8934 0.8934 0.6336 0.6336
0.5916 0.3695 0.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21197.89997921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44393765
PAW double counting = 18965.43588983 -18820.98555643
entropy T*S EENTRO = 0.05140131
eigenvalues EBANDS = -2143.77346494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31752549 eV
energy without entropy = -383.36892679 energy(sigma->0) = -383.33465925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8960720E-02 (-0.4015400E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1467801 magnetization
Broyden mixing:
rms(total) = 0.78861E-02 rms(broyden)= 0.78495E-02
rms(prec ) = 0.93036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
5.7673 2.6817 2.4138 1.3557 1.0643 1.0643 0.9362 0.9362 0.6787 0.6787
0.6259 0.6259 0.3695 0.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21204.36355871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47602071
PAW double counting = 18959.92819212 -18815.47721648
entropy T*S EENTRO = 0.05053502
eigenvalues EBANDS = -2137.35070518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32648621 eV
energy without entropy = -383.37702122 energy(sigma->0) = -383.34333121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7556878E-02 (-0.1629824E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1475920 magnetization
Broyden mixing:
rms(total) = 0.73533E-02 rms(broyden)= 0.73127E-02
rms(prec ) = 0.81976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
5.8789 2.7120 2.4983 1.2687 1.0499 1.0499 1.0692 1.0692 0.7451 0.7451
0.5629 0.5629 0.5092 0.3700 0.3700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21206.73851133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47359390
PAW double counting = 18960.22525543 -18815.77247467
entropy T*S EENTRO = 0.05039623
eigenvalues EBANDS = -2134.98254897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33404308 eV
energy without entropy = -383.38443931 energy(sigma->0) = -383.35084183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3414555E-02 (-0.1962370E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1474744 magnetization
Broyden mixing:
rms(total) = 0.73941E-02 rms(broyden)= 0.73916E-02
rms(prec ) = 0.81892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
6.1974 2.7392 2.4384 1.3892 1.1891 1.1891 1.0163 1.0163 0.8480 0.7983
0.7983 0.6492 0.6492 0.5908 0.3697 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21207.12472135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47023676
PAW double counting = 18965.00357442 -18820.55109424
entropy T*S EENTRO = 0.05035536
eigenvalues EBANDS = -2134.59605491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33745764 eV
energy without entropy = -383.38781300 energy(sigma->0) = -383.35424276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4269104E-02 (-0.3294567E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1477757 magnetization
Broyden mixing:
rms(total) = 0.45987E-02 rms(broyden)= 0.45908E-02
rms(prec ) = 0.51935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
6.6512 2.9928 2.4079 1.8337 1.4411 1.1352 1.1352 0.8136 0.8136 0.9472
0.9472 0.9046 0.6274 0.6274 0.5751 0.3697 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21207.54155518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45899945
PAW double counting = 18968.00076786 -18823.54598156
entropy T*S EENTRO = 0.05021341
eigenvalues EBANDS = -2134.17441703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34172674 eV
energy without entropy = -383.39194015 energy(sigma->0) = -383.35846455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4201239E-02 (-0.3005765E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1473281 magnetization
Broyden mixing:
rms(total) = 0.29967E-02 rms(broyden)= 0.29818E-02
rms(prec ) = 0.33141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4823
7.1044 3.3397 2.2835 2.2835 1.2407 1.2407 1.0464 1.0464 1.0449 1.0449
0.8621 0.7863 0.7863 0.6296 0.6296 0.5729 0.3697 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21208.00324633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45349703
PAW double counting = 18972.10160372 -18827.64716196
entropy T*S EENTRO = 0.05022457
eigenvalues EBANDS = -2133.71109132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34592798 eV
energy without entropy = -383.39615255 energy(sigma->0) = -383.36266951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1427947E-02 (-0.8203749E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1471132 magnetization
Broyden mixing:
rms(total) = 0.21601E-02 rms(broyden)= 0.21572E-02
rms(prec ) = 0.23868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
7.3282 3.7369 2.4062 2.4062 1.1960 1.1960 1.2335 1.0931 1.0931 0.9463
0.9463 0.7933 0.7933 0.8264 0.6258 0.6258 0.5753 0.3697 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21208.23035396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45075528
PAW double counting = 18971.40928719 -18826.95489143
entropy T*S EENTRO = 0.05030790
eigenvalues EBANDS = -2133.48270721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34735593 eV
energy without entropy = -383.39766383 energy(sigma->0) = -383.36412523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.9236984E-03 (-0.2797444E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1471530 magnetization
Broyden mixing:
rms(total) = 0.14486E-02 rms(broyden)= 0.14481E-02
rms(prec ) = 0.16176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
7.6616 4.0940 2.4167 2.4167 1.5445 1.5445 1.2289 1.0977 1.0977 1.0003
1.0003 0.8941 0.8941 0.7976 0.7976 0.6279 0.6279 0.5735 0.3697 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21208.34031978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44896766
PAW double counting = 18971.51747798 -18827.06308886
entropy T*S EENTRO = 0.05033200
eigenvalues EBANDS = -2133.37189494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34827963 eV
energy without entropy = -383.39861163 energy(sigma->0) = -383.36505696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8369132E-03 (-0.4658307E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1471658 magnetization
Broyden mixing:
rms(total) = 0.10418E-02 rms(broyden)= 0.10361E-02
rms(prec ) = 0.11786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5687
7.8967 4.5182 2.4890 2.4890 1.4010 1.4010 1.3608 1.1265 1.1265 1.0771
1.0771 0.9795 0.9795 0.8608 0.7947 0.7947 0.6282 0.6282 0.5739 0.3697
0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21208.48867317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44929554
PAW double counting = 18970.47218642 -18826.01808185
entropy T*S EENTRO = 0.05033083
eigenvalues EBANDS = -2133.22442063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34911654 eV
energy without entropy = -383.39944737 energy(sigma->0) = -383.36589348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4186235E-03 (-0.1385475E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1471305 magnetization
Broyden mixing:
rms(total) = 0.49737E-03 rms(broyden)= 0.49666E-03
rms(prec ) = 0.57013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6225
8.1489 4.9887 2.6254 2.6254 1.5521 1.5521 1.7452 1.5158 1.0786 1.0786
0.9706 0.9706 0.9998 0.7952 0.7952 0.8414 0.8414 0.6282 0.6282 0.5739
0.3697 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21208.51205793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44875703
PAW double counting = 18970.15043893 -18825.69645702
entropy T*S EENTRO = 0.05033120
eigenvalues EBANDS = -2133.20079368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34953516 eV
energy without entropy = -383.39986636 energy(sigma->0) = -383.36631223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2583772E-03 (-0.1632624E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1470895 magnetization
Broyden mixing:
rms(total) = 0.56417E-03 rms(broyden)= 0.56295E-03
rms(prec ) = 0.61664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5985
8.1504 5.2007 2.6299 2.6299 1.8875 1.5261 1.5261 1.2525 1.2525 0.9636
0.9636 1.0438 1.0438 0.8586 0.8059 0.8059 0.8281 0.8281 0.6282 0.6282
0.3697 0.3697 0.5739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21208.54330638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44894428
PAW double counting = 18970.16947922 -18825.71553098
entropy T*S EENTRO = 0.05034219
eigenvalues EBANDS = -2133.16996819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34979354 eV
energy without entropy = -383.40013573 energy(sigma->0) = -383.36657427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5442613E-04 (-0.1625989E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1470876 magnetization
Broyden mixing:
rms(total) = 0.39746E-03 rms(broyden)= 0.39738E-03
rms(prec ) = 0.44294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6298
8.4000 5.3634 2.6603 2.6603 1.7648 1.7648 1.4981 1.4981 1.1722 1.1722
1.0450 1.0450 1.0991 1.0991 0.9432 0.9432 0.7990 0.7990 0.8183 0.6282
0.6282 0.3697 0.3697 0.5739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21208.55102478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44892643
PAW double counting = 18970.13906842 -18825.68516695
entropy T*S EENTRO = 0.05034049
eigenvalues EBANDS = -2133.16223789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34984797 eV
energy without entropy = -383.40018845 energy(sigma->0) = -383.36662813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9796447E-04 (-0.8941976E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1471843 magnetization
Broyden mixing:
rms(total) = 0.39517E-03 rms(broyden)= 0.39414E-03
rms(prec ) = 0.42065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6171
8.4921 5.6465 3.0497 2.4017 2.1963 1.5370 1.5370 1.1563 1.1563 1.1858
1.1858 1.2320 1.0560 1.0560 0.8783 0.8783 0.8092 0.8092 0.7967 0.7967
0.6282 0.6282 0.3697 0.3697 0.5739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21208.57010291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44858257
PAW double counting = 18970.02374082 -18825.56979340
entropy T*S EENTRO = 0.05033264
eigenvalues EBANDS = -2133.14295196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34994593 eV
energy without entropy = -383.40027857 energy(sigma->0) = -383.36672348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2590229E-04 (-0.2094431E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1471640 magnetization
Broyden mixing:
rms(total) = 0.36747E-03 rms(broyden)= 0.36693E-03
rms(prec ) = 0.39855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6074
8.5531 5.7344 3.1103 2.3951 2.0912 2.0912 1.4102 1.4102 1.0006 1.0006
1.1926 1.1926 1.0898 1.0898 0.9427 0.9427 0.7931 0.7931 0.8332 0.8332
0.6282 0.6282 0.3697 0.3697 0.5739 0.7229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21208.57459782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44875688
PAW double counting = 18970.13161878 -18825.67769877
entropy T*S EENTRO = 0.05033476
eigenvalues EBANDS = -2133.13863197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34997183 eV
energy without entropy = -383.40030660 energy(sigma->0) = -383.36675009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2062164E-04 (-0.1428675E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1471481 magnetization
Broyden mixing:
rms(total) = 0.23033E-03 rms(broyden)= 0.23019E-03
rms(prec ) = 0.24703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
8.6206 5.7995 3.3591 2.5040 2.2924 1.5963 1.5963 1.4118 1.4118 1.0149
1.0149 1.2804 1.0260 1.0260 1.0108 1.0108 0.3697 0.3697 0.8002 0.8002
0.6282 0.6282 0.9345 0.9345 0.5739 0.7853 0.7853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21208.57690717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44870308
PAW double counting = 18970.20004478 -18825.74609727
entropy T*S EENTRO = 0.05032743
eigenvalues EBANDS = -2133.13630961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34999246 eV
energy without entropy = -383.40031989 energy(sigma->0) = -383.36676827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1788126E-04 (-0.7684344E-07)
number of electron 183.9999992 magnetization
augmentation part 6.1471462 magnetization
Broyden mixing:
rms(total) = 0.10842E-03 rms(broyden)= 0.10779E-03
rms(prec ) = 0.12248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
8.7182 6.1194 3.8348 2.5559 2.3916 1.8360 1.8360 1.4251 1.4251 1.0076
1.0076 1.2197 1.2197 0.9989 0.9989 1.0567 1.0567 0.7978 0.7978 0.3697
0.3697 0.6282 0.6282 0.9400 0.8333 0.8333 0.5739 0.6966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21208.58617619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44878780
PAW double counting = 18969.98170691 -18825.52774196
entropy T*S EENTRO = 0.05032925
eigenvalues EBANDS = -2133.12716247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35001034 eV
energy without entropy = -383.40033959 energy(sigma->0) = -383.36678676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1920651E-04 (-0.1116420E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1471378 magnetization
Broyden mixing:
rms(total) = 0.22049E-03 rms(broyden)= 0.22032E-03
rms(prec ) = 0.23245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6417
8.7429 6.4969 4.1177 2.5684 2.4707 1.9796 1.5806 1.5806 1.0055 1.0055
1.2034 1.2034 1.2765 1.0346 1.0346 0.3697 0.3697 0.9275 0.9275 0.8023
0.8023 0.6282 0.6282 0.9652 0.9652 0.5739 0.7894 0.7894 0.7687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21208.59258103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44886269
PAW double counting = 18969.91518130 -18825.46121633
entropy T*S EENTRO = 0.05033093
eigenvalues EBANDS = -2133.12085341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35002954 eV
energy without entropy = -383.40036048 energy(sigma->0) = -383.36680652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3460378E-05 (-0.2425549E-07)
number of electron 183.9999992 magnetization
augmentation part 6.1471378 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14851.16854071
-Hartree energ DENC = -21208.59156325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44883822
PAW double counting = 18970.02978669 -18825.57582436
entropy T*S EENTRO = 0.05032823
eigenvalues EBANDS = -2133.12184483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35003300 eV
energy without entropy = -383.40036123 energy(sigma->0) = -383.36680908
--------------------------------------------------------------------------------------------------------
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 -57.5670 2 -57.4059 3 -57.9562 4 -57.6514 5 -57.5401
6 -58.0413 7 -93.0436 8 -93.5065 9 -93.0257 10 -92.7681
11 -92.7529 12 -93.1758 13 -93.5932 14 -93.1331 15 -92.8171
16 -92.7775 17 -79.3485 18 -79.6862 19 -80.4180 20 -80.2310
21 -79.5746 22 -79.8225 23 -80.5203 24 -80.3046 25 -71.9622
26 -72.2063 27 -72.2096 28 -71.9284 29 -72.1491 30 -72.3123
31 -41.6852 32 -41.5914 33 -43.3936 34 -41.2023 35 -41.1586
36 -41.2628 37 -41.7537 38 -41.7883 39 -41.7225 40 -44.7384
41 -44.6730 42 -39.7238 43 -39.7197 44 -39.7290 45 -39.7323
46 -39.7081 47 -39.7899 48 -42.9053 49 -42.9209 50 -42.8675
51 -42.9447 52 -41.7986 53 -41.7179 54 -43.5904 55 -41.4285
56 -41.4158 57 -41.5106 58 -41.8356 59 -41.8629 60 -41.8099
61 -44.8408 62 -44.7544 63 -39.9317 64 -39.8316 65 -39.8412
66 -39.8327 67 -39.7196 68 -39.7919 69 -42.9031 70 -42.9046
71 -43.0238 72 -43.0378
E-fermi : -5.1734 XC(G=0): -1.0252 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0821 2.00000
2 -24.9924 2.00000
3 -24.5322 2.00000
4 -24.4351 2.00000
5 -24.1945 2.00000
6 -24.0431 2.00000
7 -23.6812 2.00000
8 -23.5100 2.00000
9 -20.5473 2.00000
10 -20.5043 2.00000
11 -20.3275 2.00000
12 -20.3179 2.00000
13 -19.5398 2.00000
14 -19.5325 2.00000
15 -17.3320 2.00000
16 -17.2142 2.00000
17 -16.8573 2.00000
18 -16.6848 2.00000
19 -16.4478 2.00000
20 -16.2592 2.00000
21 -13.7338 2.00000
22 -13.5791 2.00000
23 -13.3886 2.00000
24 -13.2119 2.00000
25 -12.8032 2.00000
26 -12.7552 2.00000
27 -12.5814 2.00000
28 -12.4983 2.00000
29 -12.2792 2.00000
30 -12.1109 2.00000
31 -11.7222 2.00000
32 -11.5983 2.00000
33 -11.4336 2.00000
34 -11.3300 2.00000
35 -11.3054 2.00000
36 -11.2633 2.00000
37 -10.5719 2.00000
38 -10.5133 2.00000
39 -10.2761 2.00000
40 -10.1641 2.00000
41 -10.0444 2.00000
42 -9.9112 2.00000
43 -9.8754 2.00000
44 -9.7718 2.00000
45 -9.6659 2.00000
46 -9.6625 2.00000
47 -9.5558 2.00000
48 -9.5304 2.00000
49 -9.4343 2.00000
50 -9.3988 2.00000
51 -9.3179 2.00000
52 -9.2309 2.00000
53 -9.1547 2.00000
54 -9.0791 2.00000
55 -9.0632 2.00000
56 -8.9129 2.00000
57 -8.8357 2.00000
58 -8.6909 2.00000
59 -8.6389 2.00000
60 -8.6224 2.00000
61 -8.4875 2.00000
62 -8.4390 2.00000
63 -8.2101 2.00000
64 -8.1666 2.00000
65 -8.1282 2.00000
66 -8.0530 2.00000
67 -7.9101 2.00000
68 -7.9050 2.00000
69 -7.8677 2.00000
70 -7.7738 2.00000
71 -7.5381 2.00000
72 -7.4624 2.00000
73 -7.4523 2.00000
74 -7.3399 2.00000
75 -7.2086 2.00000
76 -7.1270 2.00000
77 -7.0553 2.00000
78 -7.0168 2.00000
79 -6.8915 2.00000
80 -6.8330 2.00000
81 -6.8046 2.00000
82 -6.7175 2.00000
83 -6.7087 2.00000
84 -6.5402 2.00000
85 -6.1157 2.00000
86 -6.0529 2.00000
87 -5.9230 2.00000
88 -5.8694 2.00001
89 -5.3867 2.06143
90 -5.3760 2.05285
91 -5.3378 1.99080
92 -5.3066 1.89490
93 -0.8349 -0.00000
94 -0.7539 -0.00000
95 -0.3817 -0.00000
96 -0.2920 -0.00000
97 -0.1907 -0.00000
98 -0.1085 -0.00000
99 -0.0370 -0.00000
100 0.0092 -0.00000
101 0.1594 0.00000
102 0.2582 0.00000
103 0.2805 0.00000
104 0.3460 0.00000
105 0.3895 0.00000
106 0.4111 0.00000
107 0.5241 0.00000
108 0.5513 0.00000
109 0.5752 0.00000
110 0.6212 0.00000
111 0.6632 0.00000
112 0.6764 0.00000
113 0.6887 0.00000
114 0.7128 0.00000
115 0.7568 0.00000
116 0.7925 0.00000
117 0.8111 0.00000
118 0.8262 0.00000
119 0.8481 0.00000
120 0.8685 0.00000
121 0.9147 0.00000
122 0.9246 0.00000
123 0.9544 0.00000
124 1.0600 0.00000
125 1.0826 0.00000
126 1.0846 0.00000
127 1.0995 0.00000
128 1.1282 0.00000
129 1.1551 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 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 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
7.243 -3.068 0.101 0.203 -0.040 0.015 0.031 -0.006
-3.068 1.327 -0.076 -0.160 0.038 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.005 0.001 1.600 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 4919.69875 4302.28589 5629.17110 682.26218 -463.62160 1297.80946
Hartree 6883.49529 6436.40438 7888.69141 584.80489 -392.61258 1249.84948
E(xc) -723.96552 -724.35037 -724.13359 0.25319 -0.29653 -0.02206
Local -13793.50054-12728.04818-15486.55524 -1260.22855 834.84263 -2550.15410
n-local -65.35304 -62.52317 -64.38971 -0.26791 -0.21171 -1.73774
augment 10.90398 10.17077 10.06168 -0.34283 1.44215 -0.02166
Kinetic 2747.19485 2742.61531 2723.68823 -5.62148 20.68032 5.31503
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.7634878 -10.6826262 -10.7033817 0.8594892 0.2226805 1.0384064
in kB -1.5600735 -1.9017180 -1.9054128 0.1530060 0.0396415 0.1848568
external PRESSURE = -1.7890681 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+03 -.310E+02 -.107E+03 -.998E+02 0.296E+02 0.103E+03 -.117E+01 0.137E+01 0.329E+01 -.203E-03 0.230E-04 -.716E-04
0.600E+02 0.183E+03 0.279E+02 -.597E+02 -.180E+03 -.277E+02 -.316E+00 -.304E+01 -.272E+00 -.134E-03 -.141E-03 -.243E-03
0.156E+03 0.112E+03 0.250E+02 -.154E+03 -.109E+03 -.248E+02 -.165E+01 -.258E+01 -.244E+00 -.128E-03 0.148E-05 -.275E-04
-.136E+03 -.323E+02 -.105E+03 0.134E+03 0.326E+02 0.102E+03 0.263E+01 -.279E+00 0.256E+01 -.898E-04 -.380E-03 -.479E-05
0.600E+02 -.691E+02 -.105E+03 -.571E+02 0.686E+02 0.104E+03 -.293E+01 0.460E+00 0.104E+01 0.384E-03 -.429E-03 -.102E-03
0.513E+02 -.153E+03 -.630E+02 -.491E+02 0.151E+03 0.617E+02 -.219E+01 0.165E+01 0.123E+01 0.106E-03 -.172E-03 0.785E-04
0.871E+02 0.551E+02 -.802E+00 -.892E+02 -.569E+02 -.752E+00 0.212E+01 0.178E+01 0.154E+01 -.849E-04 0.338E-04 -.202E-04
0.119E+03 0.233E+02 -.214E+02 -.119E+03 -.261E+02 0.231E+02 0.131E+00 0.285E+01 -.166E+01 -.230E-04 -.891E-04 -.237E-04
-.170E+02 -.160E+03 0.260E+02 0.186E+02 0.162E+03 -.273E+02 -.159E+01 -.240E+01 0.129E+01 -.340E-03 0.755E-03 -.837E-03
-.396E+02 0.100E+03 0.778E+02 0.411E+02 -.101E+03 -.787E+02 -.152E+01 0.451E+00 0.826E+00 0.188E-02 0.443E-03 -.407E-03
0.218E+02 0.164E+03 -.790E+02 -.221E+02 -.166E+03 0.803E+02 0.226E+00 0.213E+01 -.124E+01 0.103E-02 -.140E-02 -.102E-02
-.471E+02 -.525E+02 -.453E+02 0.453E+02 0.555E+02 0.463E+02 0.178E+01 -.299E+01 -.103E+01 0.148E-03 -.756E-03 0.161E-03
-.436E+02 -.916E+02 -.553E+02 0.417E+02 0.911E+02 0.580E+02 0.193E+01 0.415E+00 -.266E+01 -.804E-04 -.319E-03 0.719E-04
-.214E+03 0.104E+03 0.512E+02 0.216E+03 -.106E+03 -.527E+02 -.197E+01 0.226E+01 0.149E+01 -.854E-03 -.555E-03 0.256E-03
0.484E+02 0.105E+03 0.902E+02 -.503E+02 -.105E+03 -.919E+02 0.187E+01 0.458E+00 0.171E+01 0.114E-02 -.107E-03 0.485E-03
0.688E+02 0.115E+03 -.104E+03 -.701E+02 -.115E+03 0.106E+03 0.139E+01 0.191E+00 -.187E+01 0.101E-02 0.695E-04 -.721E-03
-.813E+02 -.644E+02 0.263E+03 0.117E+03 0.615E+02 -.273E+03 -.360E+02 0.284E+01 0.105E+02 -.162E-03 -.193E-04 -.247E-03
0.819E+02 -.563E+02 -.104E+03 -.888E+02 0.535E+02 0.121E+03 0.684E+01 0.282E+01 -.177E+02 -.915E-03 0.359E-03 -.845E-03
0.679E+02 -.112E+03 0.243E+03 -.341E+02 0.103E+03 -.241E+03 -.338E+02 0.856E+01 -.174E+01 -.144E-03 -.369E-04 -.146E-03
0.237E+03 -.228E+03 -.520E+02 -.221E+03 0.261E+03 0.435E+02 -.159E+02 -.331E+02 0.855E+01 -.270E-03 -.223E-03 0.977E-04
-.396E+02 0.173E+02 0.297E+03 0.236E+02 -.459E+02 -.315E+03 0.159E+02 0.286E+02 0.182E+02 0.142E-03 -.616E-03 0.157E-03
-.218E+03 0.472E+02 -.823E+02 0.223E+03 -.459E+02 0.969E+02 -.499E+01 -.136E+01 -.146E+02 -.287E-03 -.123E-02 0.135E-03
-.898E+02 -.121E+03 0.252E+03 0.794E+02 0.883E+02 -.258E+03 0.105E+02 0.329E+02 0.560E+01 0.480E-04 -.253E-03 -.119E-03
-.312E+03 -.174E+03 -.276E+02 0.339E+03 0.160E+03 0.427E+01 -.264E+02 0.139E+02 0.233E+02 -.242E-03 -.147E-03 0.161E-03
0.373E+01 0.524E+02 -.929E+01 -.400E+01 -.539E+02 0.998E+01 0.272E+00 0.149E+01 -.731E+00 0.108E-02 0.336E-04 -.131E-02
0.102E+03 0.416E+02 -.205E+03 -.100E+03 -.569E+02 0.209E+03 -.107E+01 0.153E+02 -.324E+01 0.162E-03 0.579E-03 -.138E-05
0.317E+02 -.125E+03 0.817E+02 -.469E+02 0.126E+03 -.881E+02 0.151E+02 -.148E+01 0.640E+01 0.107E-02 0.554E-03 -.366E-03
-.476E+02 0.134E+03 0.528E+00 0.465E+02 -.134E+03 -.153E+00 0.108E+01 0.689E+00 -.475E+00 0.552E-03 -.541E-03 -.118E-03
-.738E+02 0.810E+02 -.213E+03 0.606E+02 -.863E+02 0.219E+03 0.131E+02 0.525E+01 -.561E+01 -.978E-04 -.171E-03 -.828E-03
-.759E+02 0.186E+03 0.102E+03 0.620E+02 -.187E+03 -.108E+03 0.139E+02 0.129E+01 0.603E+01 -.156E-03 0.610E-03 0.358E-03
0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.726E-04 0.216E-04 -.271E-04
0.981E+01 -.738E+02 -.428E+02 -.868E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.551E-04 0.153E-05 -.156E-04
0.460E+02 -.466E+02 0.775E+02 -.521E+02 0.500E+02 -.814E+02 0.613E+01 -.338E+01 0.394E+01 -.652E-04 0.266E-04 -.606E-04
0.272E+02 0.633E+02 -.495E+02 -.280E+02 -.656E+02 0.543E+02 0.719E+00 0.230E+01 -.482E+01 -.535E-04 -.478E-04 -.917E-04
-.355E+02 0.601E+02 0.340E+02 0.401E+02 -.620E+02 -.360E+02 -.465E+01 0.190E+01 0.197E+01 -.335E-04 -.558E-04 -.646E-04
0.500E+02 0.583E+02 0.412E+02 -.539E+02 -.600E+02 -.445E+02 0.386E+01 0.171E+01 0.327E+01 -.868E-05 -.286E-04 -.297E-04
0.723E+02 0.143E+02 0.469E+02 -.762E+02 -.137E+02 -.505E+02 0.388E+01 -.555E+00 0.367E+01 -.818E-04 0.727E-05 -.559E-04
0.571E+02 0.405E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.712E-04 -.171E-04 0.633E-04
0.347E+01 0.677E+02 0.277E+02 -.221E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.914E-05 -.516E-04 -.375E-04
0.649E+02 -.600E+02 0.934E+02 -.695E+02 0.640E+02 -.990E+02 0.458E+01 -.399E+01 0.566E+01 -.362E-04 0.698E-05 -.436E-04
0.114E+03 0.241E+00 -.450E+02 -.121E+03 -.211E+01 0.483E+02 0.736E+01 0.186E+01 -.336E+01 -.181E-03 -.531E-04 0.866E-04
-.103E+02 -.345E+02 0.493E+02 0.114E+02 0.354E+02 -.522E+02 -.104E+01 -.870E+00 0.287E+01 0.978E-04 0.115E-03 -.144E-03
0.978E+01 -.629E+02 -.275E+02 -.983E+01 0.654E+02 0.294E+02 0.562E-01 -.244E+01 -.190E+01 0.407E-04 0.234E-03 -.897E-04
-.943E+01 0.406E+02 -.902E+01 0.109E+02 -.426E+02 0.106E+02 -.150E+01 0.207E+01 -.162E+01 0.402E-03 -.733E-04 -.304E-04
-.467E+01 0.236E+02 0.579E+02 0.479E+01 -.244E+02 -.609E+02 -.175E+00 0.728E+00 0.299E+01 0.253E-03 0.264E-05 -.879E-04
0.273E+02 0.603E+02 -.185E+01 -.293E+02 -.624E+02 0.597E+00 0.194E+01 0.205E+01 0.126E+01 -.243E-04 -.316E-03 -.235E-03
-.149E+02 0.443E+02 -.327E+02 0.174E+02 -.458E+02 0.339E+02 -.248E+01 0.145E+01 -.123E+01 0.415E-03 -.261E-03 -.203E-04
0.870E+02 -.192E+02 -.264E+02 -.938E+02 0.214E+02 0.252E+02 0.674E+01 -.225E+01 0.115E+01 -.990E-03 0.372E-03 -.138E-03
-.178E+02 -.433E+02 -.792E+02 0.211E+02 0.475E+02 0.839E+02 -.339E+01 -.421E+01 -.472E+01 0.533E-03 0.663E-03 0.721E-03
-.402E+02 -.363E+02 0.686E+02 0.455E+02 0.382E+02 -.732E+02 -.526E+01 -.195E+01 0.449E+01 -.129E-03 -.848E-04 0.209E-03
0.702E+01 -.548E+02 -.598E+02 -.615E+01 0.580E+02 0.662E+02 -.103E+01 -.314E+01 -.640E+01 0.166E-03 -.107E-03 -.373E-03
-.215E+02 -.109E+02 -.862E+02 0.209E+02 0.110E+02 0.914E+02 0.629E+00 -.748E-01 -.523E+01 -.125E-04 -.731E-04 -.219E-04
-.953E+02 0.159E+02 -.772E+01 0.100E+03 -.177E+02 0.688E+01 -.492E+01 0.184E+01 0.851E+00 -.622E-04 -.828E-04 -.305E-05
-.381E+02 -.629E+02 0.760E+02 0.411E+02 0.697E+02 -.789E+02 -.304E+01 -.681E+01 0.295E+01 0.157E-04 -.742E-04 -.508E-05
0.121E+02 -.582E+01 -.839E+02 -.122E+02 0.489E+01 0.893E+02 0.153E+00 0.100E+01 -.532E+01 0.109E-03 -.754E-04 -.852E-04
0.329E+02 0.259E+02 0.119E+01 -.359E+02 -.298E+02 -.349E+01 0.302E+01 0.393E+01 0.239E+01 0.149E-03 -.440E-04 -.298E-04
0.385E+02 -.681E+02 -.107E+02 -.407E+02 0.727E+02 0.982E+01 0.224E+01 -.468E+01 0.936E+00 0.966E-04 -.118E-03 -.107E-04
0.106E+02 -.825E+02 0.140E+02 -.108E+02 0.874E+02 -.162E+02 0.170E+00 -.493E+01 0.213E+01 0.192E-04 0.266E-04 -.810E-05
0.356E+01 -.361E+02 -.736E+02 -.333E+01 0.367E+02 0.789E+02 -.229E+00 -.560E+00 -.532E+01 0.281E-04 -.244E-04 0.975E-04
0.614E+02 -.161E+02 -.334E+00 -.662E+02 0.138E+02 -.769E+00 0.475E+01 0.232E+01 0.110E+01 -.200E-04 -.696E-04 -.186E-05
-.359E+02 -.894E+02 0.870E+02 0.379E+02 0.957E+02 -.921E+02 -.202E+01 -.629E+01 0.504E+01 0.234E-04 0.157E-04 -.757E-04
-.380E+02 -.906E+02 -.712E+02 0.383E+02 0.967E+02 0.769E+02 -.342E+00 -.606E+01 -.570E+01 -.190E-04 0.769E-04 0.127E-03
-.480E+02 0.153E+02 0.517E+02 0.487E+02 -.155E+02 -.548E+02 -.726E+00 0.149E+00 0.299E+01 -.132E-03 -.131E-03 0.141E-03
-.727E+02 0.259E+02 -.192E+02 0.751E+02 -.267E+02 0.209E+02 -.243E+01 0.830E+00 -.171E+01 -.228E-03 -.606E-04 -.479E-04
0.361E+02 0.459E+02 0.565E+00 -.388E+02 -.472E+02 0.427E+00 0.263E+01 0.134E+01 -.991E+00 0.346E-03 0.723E-04 -.120E-04
0.549E+01 0.252E+01 0.537E+02 -.604E+01 -.717E+00 -.562E+02 0.542E+00 -.179E+01 0.249E+01 0.193E-03 -.135E-03 0.215E-03
0.338E+02 -.132E+01 -.302E+02 -.361E+02 0.332E+01 0.304E+02 0.231E+01 -.201E+01 -.211E+00 0.336E-03 -.104E-03 -.911E-04
0.170E+02 0.586E+02 -.256E+02 -.181E+02 -.615E+02 0.260E+02 0.110E+01 0.286E+01 -.401E+00 0.228E-03 0.144E-03 -.155E-03
-.296E+02 -.575E+02 -.562E+02 0.309E+02 0.644E+02 0.579E+02 -.130E+01 -.686E+01 -.171E+01 -.404E-04 -.286E-03 -.193E-03
-.768E+02 0.577E+02 -.456E+02 0.824E+02 -.618E+02 0.471E+02 -.565E+01 0.414E+01 -.151E+01 -.222E-03 0.144E-03 -.204E-03
-.712E+02 0.120E+02 0.650E+02 0.763E+02 -.105E+02 -.698E+02 -.515E+01 -.155E+01 0.477E+01 -.370E-03 -.130E-04 0.397E-03
-.359E+02 0.837E+02 -.328E+02 0.378E+02 -.891E+02 0.372E+02 -.195E+01 0.538E+01 -.431E+01 -.145E-03 0.487E-03 -.235E-03
-----------------------------------------------------------------------------------------------
0.375E+02 -.574E+02 -.322E+02 -.767E-12 0.853E-13 -.149E-12 -.375E+02 0.574E+02 0.321E+02 0.495E-02 -.409E-02 -.616E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46886 10.53558 4.90251 -0.001561 -0.001662 -0.004495
8.02811 7.93201 4.17167 0.002311 -0.006449 0.004005
4.12106 9.11063 3.42161 0.003915 0.003125 -0.001459
19.35376 12.78663 7.28618 0.067433 0.009132 0.011010
16.49562 11.63930 7.35557 -0.011600 0.032420 0.008919
17.83909 15.52285 7.28413 -0.001569 -0.005031 -0.002305
8.08659 9.79575 4.27590 -0.020790 -0.010002 -0.014080
5.06815 10.70453 3.68818 -0.008608 0.001839 -0.001089
10.82866 10.78196 5.41601 -0.015446 -0.007389 -0.000870
13.48048 9.48039 5.40505 -0.026447 0.002042 -0.100011
11.25784 8.43548 7.28742 0.001081 0.003950 0.006526
18.18017 11.51165 6.58025 0.000489 -0.018486 0.038998
19.26794 14.51579 6.61246 0.024550 0.007618 -0.007911
19.06289 8.44886 6.51329 0.020022 0.021917 0.054081
17.11622 6.42171 5.45725 0.013510 0.039671 0.059176
16.95920 7.34083 8.38144 0.034300 0.034422 0.090463
8.46348 10.45456 2.80731 -0.003019 -0.008123 -0.015583
9.28390 10.20425 5.33913 -0.003082 0.021232 0.015615
5.80325 11.22462 2.27530 -0.007056 0.009648 -0.006034
4.00695 11.92534 4.09374 -0.019001 -0.003171 0.010716
18.07149 11.67335 4.93412 -0.020726 0.013255 0.058522
18.75065 10.00823 6.93152 0.056055 0.002323 -0.010053
19.14205 14.29658 4.95549 0.010615 0.001511 0.004800
20.69424 15.34351 6.84902 0.012852 0.020152 -0.020864
11.86165 9.51713 6.04312 0.004899 -0.001851 -0.046894
10.38509 9.19339 8.56749 0.010810 -0.006493 0.000736
14.07464 11.10280 5.44895 -0.090343 -0.004457 -0.018950
17.70243 7.40857 6.78851 -0.017870 -0.043415 -0.099924
18.02046 7.71706 9.68317 0.001853 -0.005389 0.008507
18.16470 5.16787 4.89594 0.003444 -0.003686 0.005235
6.12033 9.96360 5.77972 0.000426 0.001375 0.000574
6.70433 11.55235 5.26472 0.000543 -0.000693 -0.004528
7.69878 10.86014 2.34706 0.002215 -0.003145 -0.001020
7.87293 7.47159 5.15888 -0.001504 -0.002022 0.003238
8.97944 7.55086 3.77009 -0.001323 -0.001006 0.001505
7.22456 7.59084 3.50112 -0.000236 -0.000260 0.000075
3.32544 9.23540 2.67107 0.000315 0.000304 -0.000759
3.65505 8.75678 4.35493 -0.000459 0.002890 -0.003792
4.79303 8.31415 3.06780 -0.005824 -0.004356 -0.001925
5.24717 11.68437 1.62636 0.002059 -0.002052 0.006184
3.15498 11.67889 4.48470 0.012010 -0.006844 -0.002516
11.32104 11.17979 4.06899 -0.013743 -0.001457 -0.007881
10.79722 11.95738 6.33402 0.000859 0.000064 0.001884
14.22600 8.45699 6.21006 0.001056 0.053655 -0.035625
13.56453 9.12248 3.95791 -0.056847 -0.093610 -0.004597
10.31671 7.45380 6.68032 -0.025224 -0.030923 0.007678
12.44612 7.75291 7.87183 -0.005188 -0.000071 0.003464
9.43760 9.52383 8.39992 -0.007814 0.004464 0.004605
10.86640 9.80292 9.22524 -0.011790 0.000135 -0.001977
14.83113 11.37032 4.82058 -0.017582 -0.013487 -0.090504
14.22994 11.53640 6.35685 -0.160046 0.053435 -0.068408
19.21463 12.81099 8.38057 0.041493 0.009175 -0.000318
20.37331 12.41108 7.10077 0.103296 0.044361 0.019740
18.44978 12.51380 4.59766 -0.022634 -0.007763 0.006885
16.47784 11.44506 8.43589 0.123884 0.071458 0.071223
15.88823 10.86109 6.87826 -0.015768 -0.042626 0.084858
16.02650 12.61925 7.15601 0.055389 -0.104321 0.065095
17.81624 16.53143 6.84349 0.001741 0.002924 -0.003310
17.90087 15.63363 8.37834 0.005272 -0.000239 -0.003615
16.87634 15.04088 7.05726 -0.002589 -0.001316 -0.001761
19.37857 15.04613 4.38668 0.002198 0.002517 -0.010764
20.70503 16.04315 7.51862 0.002247 0.027613 0.018524
19.40770 8.35155 5.06298 0.002312 -0.010516 -0.021215
20.23887 8.04558 7.33697 0.005029 -0.013231 -0.008339
15.86348 5.78476 5.95202 -0.009435 -0.009049 0.001095
16.87078 7.28108 4.26641 -0.001480 0.009802 -0.015306
15.84552 8.33028 8.48331 0.005692 -0.013759 -0.000348
16.44572 5.95245 8.56046 -0.004882 -0.012094 -0.007158
18.21374 8.68876 9.91309 -0.004616 -0.020028 -0.006411
18.82947 7.13416 9.88556 -0.015542 0.016140 -0.005674
18.90397 5.39123 4.23367 -0.001054 -0.004656 -0.003469
18.45140 4.41271 5.51517 -0.003475 0.000560 -0.012193
-----------------------------------------------------------------------------------
total drift: -0.009331 -0.041824 -0.013006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3500330045 eV
energy without entropy= -383.4003612306 energy(sigma->0) = -383.36680908
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 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 1.499 0.013 2.184
5 0.674 1.513 0.017 2.204
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.318 1.948
9 0.678 0.961 0.266 1.905
10 0.680 0.986 0.238 1.904
11 0.679 0.982 0.236 1.898
12 0.667 0.967 0.339 1.973
13 0.672 0.960 0.319 1.951
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.235 1.895
16 0.680 0.980 0.237 1.896
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 2.947 0.010 4.201
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.196 0.006 3.176
26 0.963 2.235 0.014 3.212
27 0.969 2.230 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.961 2.240 0.014 3.215
30 0.964 2.232 0.014 3.211
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 0.151
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 0.162 0.004 0.000 0.166
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 0.162 0.002 0.000 0.164
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
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 33.11 55.80 3.04 91.95
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): 721.603
User time (sec): 641.732
System time (sec): 79.871
Elapsed time (sec): 724.101
Maximum memory used (kb): 1306872.
Average memory used (kb): N/A
Minor page faults: 387869
Major page faults: 0
Voluntary context switches: 13224