./iterations/neb0_image07_iter11_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:32:36
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.640 0.482- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.548 0.583 0.486- 56 1.09 57 1.10 55 1.10 12 1.85
6 0.592 0.777 0.482- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.473 0.365- 45 1.48 44 1.50 25 1.73 27 1.74
11 0.378 0.421 0.490- 47 1.49 46 1.49 26 1.72 25 1.75
12 0.603 0.576 0.434- 22 1.64 21 1.66 5 1.85 4 1.87
13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.563 0.368 0.555- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.285 0.522 0.191- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.324- 54 0.98 12 1.66
22 0.622 0.501 0.458- 14 1.64 12 1.64
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.67
25 0.398 0.475 0.407- 10 1.73 9 1.75 11 1.75
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72
27 0.472 0.555 0.367- 51 1.01 50 1.01 10 1.74
28 0.588 0.371 0.448- 14 1.73 15 1.75 16 1.76
29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.255- 2 1.10
36 0.243 0.379 0.238- 2 1.10
37 0.113 0.461 0.182- 3 1.10
38 0.124 0.437 0.295- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.177 0.584 0.113- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.559 0.275- 9 1.49
43 0.362 0.597 0.426- 9 1.49
44 0.477 0.422 0.418- 10 1.50
45 0.455 0.456 0.269- 10 1.48
46 0.346 0.372 0.449- 11 1.49
47 0.417 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.568 0.327- 27 1.01
51 0.477 0.576 0.427- 27 1.01
52 0.638 0.641 0.555- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.546 0.572 0.558- 5 1.10
56 0.528 0.544 0.455- 5 1.09
57 0.532 0.631 0.473- 5 1.10
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.752 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.50
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.49
67 0.526 0.417 0.561- 16 1.49
68 0.546 0.298 0.567- 16 1.49
69 0.605 0.435 0.657- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.628 0.270 0.278- 30 1.02
72 0.612 0.221 0.364- 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)
0.218174000 0.526323220 0.331057170
0.270172610 0.396164330 0.282220740
0.139967770 0.455088400 0.232332830
0.642236230 0.639621270 0.481533960
0.547614030 0.583021300 0.485942490
0.592069190 0.776612450 0.481502830
0.272122540 0.489358620 0.289288920
0.171498070 0.534815560 0.250049890
0.363607990 0.538508970 0.365234250
0.451700140 0.473000660 0.364633230
0.377867480 0.421451020 0.489995800
0.603294990 0.575968810 0.434262650
0.639659210 0.726138790 0.436761250
0.632787210 0.423030590 0.430187250
0.568061420 0.321481100 0.359761860
0.562740060 0.367582420 0.554516450
0.284716640 0.522384580 0.191455010
0.312117420 0.509687890 0.360178430
0.196007020 0.560702030 0.155823420
0.136160690 0.595872330 0.277029110
0.599860430 0.584063850 0.324421690
0.622254650 0.500896440 0.457930160
0.635298240 0.715372530 0.326257350
0.687230680 0.767557610 0.452420490
0.398063800 0.475489290 0.407159830
0.348782940 0.459210170 0.575221250
0.471559630 0.554521700 0.367363820
0.587505990 0.370859970 0.448204090
0.598020940 0.386273050 0.641300440
0.602962510 0.258816540 0.322226110
0.206590280 0.497688990 0.389538330
0.226047930 0.577136430 0.355231980
0.259197570 0.542529340 0.160685150
0.265013630 0.373157350 0.348034840
0.301884260 0.377101370 0.255472730
0.243392580 0.379038430 0.237536420
0.113448300 0.461276110 0.182271680
0.124425260 0.437337380 0.294520350
0.162373340 0.415280950 0.208714620
0.177491850 0.583738910 0.112558820
0.107765800 0.583551600 0.303087870
0.379958370 0.558500160 0.275471980
0.362477200 0.597313920 0.426315940
0.476800070 0.422215250 0.418378400
0.454918250 0.456322660 0.268794960
0.346499820 0.372276710 0.449447010
0.417422630 0.387182310 0.528914870
0.317227970 0.475689360 0.564173370
0.364806060 0.489581960 0.619085930
0.496873340 0.568368770 0.326591800
0.477127690 0.576229330 0.427263770
0.637861890 0.641020850 0.554544820
0.676201660 0.620822220 0.469153890
0.612482470 0.626236840 0.302315760
0.546227210 0.572194380 0.557675550
0.527678520 0.543904930 0.454751160
0.531612040 0.631220980 0.472563310
0.591303880 0.827043980 0.452077800
0.594111690 0.782145420 0.554444230
0.559991960 0.752489100 0.466294970
0.643357860 0.752771720 0.288338670
0.687608210 0.802575720 0.497030140
0.644356440 0.418040050 0.333344640
0.672009270 0.402762210 0.484900720
0.526204680 0.289712110 0.392593350
0.559772100 0.364516100 0.280253780
0.525661660 0.416987280 0.561316560
0.545613590 0.298084100 0.566526650
0.604610220 0.434949690 0.656710710
0.625139480 0.357167520 0.654883010
0.627544900 0.270045980 0.278170900
0.612471400 0.221218980 0.363553930
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)
0.21817400 0.52632322 0.33105717
0.27017261 0.39616433 0.28222074
0.13996777 0.45508840 0.23233283
0.64223623 0.63962127 0.48153396
0.54761403 0.58302130 0.48594249
0.59206919 0.77661245 0.48150283
0.27212254 0.48935862 0.28928892
0.17149807 0.53481556 0.25004989
0.36360799 0.53850897 0.36523425
0.45170014 0.47300066 0.36463323
0.37786748 0.42145102 0.48999580
0.60329499 0.57596881 0.43426265
0.63965921 0.72613879 0.43676125
0.63278721 0.42303059 0.43018725
0.56806142 0.32148110 0.35976186
0.56274006 0.36758242 0.55451645
0.28471664 0.52238458 0.19145501
0.31211742 0.50968789 0.36017843
0.19600702 0.56070203 0.15582342
0.13616069 0.59587233 0.27702911
0.59986043 0.58406385 0.32442169
0.62225465 0.50089644 0.45793016
0.63529824 0.71537253 0.32625735
0.68723068 0.76755761 0.45242049
0.39806380 0.47548929 0.40715983
0.34878294 0.45921017 0.57522125
0.47155963 0.55452170 0.36736382
0.58750599 0.37085997 0.44820409
0.59802094 0.38627305 0.64130044
0.60296251 0.25881654 0.32222611
0.20659028 0.49768899 0.38953833
0.22604793 0.57713643 0.35523198
0.25919757 0.54252934 0.16068515
0.26501363 0.37315735 0.34803484
0.30188426 0.37710137 0.25547273
0.24339258 0.37903843 0.23753642
0.11344830 0.46127611 0.18227168
0.12442526 0.43733738 0.29452035
0.16237334 0.41528095 0.20871462
0.17749185 0.58373891 0.11255882
0.10776580 0.58355160 0.30308787
0.37995837 0.55850016 0.27547198
0.36247720 0.59731392 0.42631594
0.47680007 0.42221525 0.41837840
0.45491825 0.45632266 0.26879496
0.34649982 0.37227671 0.44944701
0.41742263 0.38718231 0.52891487
0.31722797 0.47568936 0.56417337
0.36480606 0.48958196 0.61908593
0.49687334 0.56836877 0.32659180
0.47712769 0.57622933 0.42726377
0.63786189 0.64102085 0.55454482
0.67620166 0.62082222 0.46915389
0.61248247 0.62623684 0.30231576
0.54622721 0.57219438 0.55767555
0.52767852 0.54390493 0.45475116
0.53161204 0.63122098 0.47256331
0.59130388 0.82704398 0.45207780
0.59411169 0.78214542 0.55444423
0.55999196 0.75248910 0.46629497
0.64335786 0.75277172 0.28833867
0.68760821 0.80257572 0.49703014
0.64435644 0.41804005 0.33334464
0.67200927 0.40276221 0.48490072
0.52620468 0.28971211 0.39259335
0.55977210 0.36451610 0.28025378
0.52566166 0.41698728 0.56131656
0.54561359 0.29808410 0.56652665
0.60461022 0.43494969 0.65671071
0.62513948 0.35716752 0.65488301
0.62754490 0.27004598 0.27817090
0.61247140 0.22121898 0.36355393
position of ions in cartesian coordinates (Angst):
6.54522000 10.52646440 4.96585755
8.10517830 7.92328660 4.23331110
4.19903310 9.10176800 3.48499245
19.26708690 12.79242540 7.22300940
16.42842090 11.66042600 7.28913735
17.76207570 15.53224900 7.22254245
8.16367620 9.78717240 4.33933380
5.14494210 10.69631120 3.75074835
10.90823970 10.77017940 5.47851375
13.55100420 9.46001320 5.46949845
11.33602440 8.42902040 7.34993700
18.09884970 11.51937620 6.51393975
19.18977630 14.52277580 6.55141875
18.98361630 8.46061180 6.45280875
17.04184260 6.42962200 5.39642790
16.88220180 7.35164840 8.31774675
8.54149920 10.44769160 2.87182515
9.36352260 10.19375780 5.40267645
5.88021060 11.21404060 2.33735130
4.08482070 11.91744660 4.15543665
17.99581290 11.68127700 4.86632535
18.66763950 10.01792880 6.86895240
19.05894720 14.30745060 4.89386025
20.61692040 15.35115220 6.78630735
11.94191400 9.50978580 6.10739745
10.46348820 9.18420340 8.62831875
14.14678890 11.09043400 5.51045730
17.62517970 7.41719940 6.72306135
17.94062820 7.72546100 9.61950660
18.08887530 5.17633080 4.83339165
6.19770840 9.95377980 5.84307495
6.78143790 11.54272860 5.32847970
7.77592710 10.85058680 2.41027725
7.95040890 7.46314700 5.22052260
9.05652780 7.54202740 3.83209095
7.30177740 7.58076860 3.56304630
3.40344900 9.22552220 2.73407520
3.73275780 8.74674760 4.41780525
4.87120020 8.30561900 3.13071930
5.32475550 11.67477820 1.68838230
3.23297400 11.67103200 4.54631805
11.39875110 11.17000320 4.13207970
10.87431600 11.94627840 6.39473910
14.30400210 8.44430500 6.27567600
13.64754750 9.12645320 4.03192440
10.39499460 7.44553420 6.74170515
12.52267890 7.74364620 7.93372305
9.51683910 9.51378720 8.46260055
10.94418180 9.79163920 9.28628895
14.90620020 11.36737540 4.89887700
14.31383070 11.52458660 6.40895655
19.13585670 12.82041700 8.31817230
20.28604980 12.41644440 7.03730835
18.37447410 12.52473680 4.53473640
16.38681630 11.44388760 8.36513325
15.83035560 10.87809860 6.82126740
15.94836120 12.62441960 7.08844965
17.73911640 16.54087960 6.78116700
17.82335070 15.64290840 8.31666345
16.79975880 15.04978200 6.99442455
19.30073580 15.05543440 4.32508005
20.62824630 16.05151440 7.45545210
19.33069320 8.36080100 5.00016960
20.16027810 8.05524420 7.27351080
15.78614040 5.79424220 5.88890025
16.79316300 7.29032200 4.20380670
15.76984980 8.33974560 8.41974840
16.36840770 5.96168200 8.49789975
18.13830660 8.69899380 9.85066065
18.75418440 7.14335040 9.82324515
18.82634700 5.40091960 4.17256350
18.37414200 4.42437960 5.45330895
--------------------------------------------------------------------------------------------------------
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 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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 2391
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1452604E+04 (-0.4424562E+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 = 15100.38901501
-Hartree energ DENC = -20613.95565215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51019632
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03395829
eigenvalues EBANDS = -1104.15549958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.60405350 eV
energy without entropy = 1452.63801179 energy(sigma->0) = 1452.61537293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223497E+04 (-0.1147714E+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 = 15100.38901501
-Hartree energ DENC = -20613.95565215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51019632
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05528298
eigenvalues EBANDS = -2327.74202823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.10676611 eV
energy without entropy = 229.05148313 energy(sigma->0) = 229.08833845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5902784E+03 (-0.5868693E+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 = 15100.38901501
-Hartree energ DENC = -20613.95565215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51019632
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03405307
eigenvalues EBANDS = -2917.99923742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.17167298 eV
energy without entropy = -361.20572605 energy(sigma->0) = -361.18302400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7178410E+02 (-0.7152003E+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 = 15100.38901501
-Hartree energ DENC = -20613.95565215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51019632
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03852228
eigenvalues EBANDS = -2989.78780756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.95577392 eV
energy without entropy = -432.99429620 energy(sigma->0) = -432.96861468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1620676E+01 (-0.1617985E+01)
number of electron 183.9999964 magnetization
augmentation part 8.2848720 magnetization
Broyden mixing:
rms(total) = 0.42685E+01 rms(broyden)= 0.42660E+01
rms(prec ) = 0.44280E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -20613.95565215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51019632
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03892195
eigenvalues EBANDS = -2991.40888287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.57644956 eV
energy without entropy = -434.61537151 energy(sigma->0) = -434.58942354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586832E+02 (-0.1474701E+02)
number of electron 183.9999965 magnetization
augmentation part 6.3920065 magnetization
Broyden mixing:
rms(total) = 0.20843E+01 rms(broyden)= 0.20836E+01
rms(prec ) = 0.21226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
1.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21042.28100191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.74211958
PAW double counting = 10145.05868067 -9999.57394604
entropy T*S EENTRO = 0.04895352
eigenvalues EBANDS = -2537.33365131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.70812488 eV
energy without entropy = -388.75707841 energy(sigma->0) = -388.72444273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3471083E+01 (-0.1321865E+01)
number of electron 183.9999966 magnetization
augmentation part 6.1033223 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21185.88715077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.92597386
PAW double counting = 15080.05013235 -14935.29941830
entropy T*S EENTRO = 0.03702813
eigenvalues EBANDS = -2397.69432759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.23704171 eV
energy without entropy = -385.27406984 energy(sigma->0) = -385.24938442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1435067E+01 (-0.2509827E+00)
number of electron 183.9999966 magnetization
augmentation part 6.1984621 magnetization
Broyden mixing:
rms(total) = 0.43435E+00 rms(broyden)= 0.43427E+00
rms(prec ) = 0.45344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.2567 1.0735 1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21260.26548852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.90779126
PAW double counting = 17328.71212325 -17184.17863446
entropy T*S EENTRO = 0.03882610
eigenvalues EBANDS = -2325.64731257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.80197434 eV
energy without entropy = -383.84080044 energy(sigma->0) = -383.81491637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5297540E+00 (-0.1519013E+00)
number of electron 183.9999964 magnetization
augmentation part 6.1707150 magnetization
Broyden mixing:
rms(total) = 0.12859E+00 rms(broyden)= 0.12845E+00
rms(prec ) = 0.14720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
2.2910 1.1168 0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21342.03132903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00532843
PAW double counting = 19001.25870671 -18857.03161995
entropy T*S EENTRO = 0.01888243
eigenvalues EBANDS = -2247.12290947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27222029 eV
energy without entropy = -383.29110272 energy(sigma->0) = -383.27851443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9054591E-01 (-0.1594686E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1611126 magnetization
Broyden mixing:
rms(total) = 0.11875E+00 rms(broyden)= 0.11865E+00
rms(prec ) = 0.13744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
2.2663 1.1869 0.8938 0.8680 0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21360.67312844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49968085
PAW double counting = 19083.86754870 -18939.61427883
entropy T*S EENTRO = 0.05385943
eigenvalues EBANDS = -2228.94607669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18167438 eV
energy without entropy = -383.23553381 energy(sigma->0) = -383.19962752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.9859566E-02 (-0.5135642E-01)
number of electron 183.9999966 magnetization
augmentation part 6.1629666 magnetization
Broyden mixing:
rms(total) = 0.88967E-01 rms(broyden)= 0.88682E-01
rms(prec ) = 0.10409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.2827 1.3335 0.9814 0.9814 0.6243 0.6243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21369.41753257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62531498
PAW double counting = 19078.76807347 -18934.48106047
entropy T*S EENTRO = 0.04743887
eigenvalues EBANDS = -2220.34476969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17181481 eV
energy without entropy = -383.21925368 energy(sigma->0) = -383.18762777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3171553E-01 (-0.6028677E-02)
number of electron 183.9999966 magnetization
augmentation part 6.1588124 magnetization
Broyden mixing:
rms(total) = 0.77804E-01 rms(broyden)= 0.77709E-01
rms(prec ) = 0.92611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0853
2.2774 1.2926 1.0491 1.0491 0.9363 0.4962 0.4962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21381.23409342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88567276
PAW double counting = 19106.33650833 -18962.02394398
entropy T*S EENTRO = 0.05263768
eigenvalues EBANDS = -2208.78760127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14009929 eV
energy without entropy = -383.19273697 energy(sigma->0) = -383.15764518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.4877457E-02 (-0.1237561E-01)
number of electron 183.9999966 magnetization
augmentation part 6.1585359 magnetization
Broyden mixing:
rms(total) = 0.82913E-01 rms(broyden)= 0.82744E-01
rms(prec ) = 0.95803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
2.2287 2.2287 1.0897 1.0897 0.7218 0.6537 0.6537 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21387.81473736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98621035
PAW double counting = 19099.86700163 -18955.53706718
entropy T*S EENTRO = 0.05482314
eigenvalues EBANDS = -2202.32217300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13522183 eV
energy without entropy = -383.19004497 energy(sigma->0) = -383.15349621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2249227E-01 (-0.1514816E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1555004 magnetization
Broyden mixing:
rms(total) = 0.40603E-01 rms(broyden)= 0.40391E-01
rms(prec ) = 0.51449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1559
2.4938 2.4938 1.1083 1.1083 0.9013 0.6403 0.6403 0.5085 0.5085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21406.98979327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27228770
PAW double counting = 19061.60360791 -18917.21712094
entropy T*S EENTRO = 0.05047787
eigenvalues EBANDS = -2183.46290942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11272956 eV
energy without entropy = -383.16320743 energy(sigma->0) = -383.12955551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2108375E-02 (-0.3265009E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1541157 magnetization
Broyden mixing:
rms(total) = 0.40120E-01 rms(broyden)= 0.40044E-01
rms(prec ) = 0.47918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
2.7172 2.7172 1.1019 1.1019 0.9896 0.5945 0.5945 0.6953 0.6953 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21419.09255843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46348742
PAW double counting = 19061.46237328 -18917.05813138
entropy T*S EENTRO = 0.05264542
eigenvalues EBANDS = -2171.56915809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11062118 eV
energy without entropy = -383.16326660 energy(sigma->0) = -383.12816966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1679179E-02 (-0.9965324E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1514187 magnetization
Broyden mixing:
rms(total) = 0.31043E-01 rms(broyden)= 0.30872E-01
rms(prec ) = 0.37590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
3.2340 2.5021 1.1940 1.1940 1.0730 0.6423 0.6423 0.6603 0.6771 0.6771
0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21429.13871238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59623443
PAW double counting = 19047.16752725 -18902.74987983
entropy T*S EENTRO = 0.04979487
eigenvalues EBANDS = -2161.66798530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11230036 eV
energy without entropy = -383.16209523 energy(sigma->0) = -383.12889865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6972274E-02 (-0.1055540E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1517750 magnetization
Broyden mixing:
rms(total) = 0.12082E-01 rms(broyden)= 0.12007E-01
rms(prec ) = 0.16997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
3.5900 2.5116 1.3547 1.3547 1.0205 1.0205 1.0141 0.6316 0.6316 0.6162
0.6162 0.3649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21437.20273941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66445284
PAW double counting = 19036.32410066 -18891.89888921
entropy T*S EENTRO = 0.05045583
eigenvalues EBANDS = -2153.68737395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11927264 eV
energy without entropy = -383.16972846 energy(sigma->0) = -383.13609125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1148963E-01 (-0.3191516E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1515428 magnetization
Broyden mixing:
rms(total) = 0.12979E-01 rms(broyden)= 0.12958E-01
rms(prec ) = 0.15817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
4.7384 2.5223 2.1407 1.3142 1.1039 1.1039 0.8376 0.8376 0.6356 0.6356
0.6267 0.6267 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21445.32817120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71476463
PAW double counting = 19024.29371936 -18879.86294523
entropy T*S EENTRO = 0.05096005
eigenvalues EBANDS = -2145.62981049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13076227 eV
energy without entropy = -383.18172232 energy(sigma->0) = -383.14774895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9368092E-02 (-0.2341143E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1507773 magnetization
Broyden mixing:
rms(total) = 0.78226E-02 rms(broyden)= 0.77807E-02
rms(prec ) = 0.92088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
5.5636 2.5771 2.4814 1.0761 1.0761 1.1747 1.0349 1.0349 0.6345 0.6345
0.6782 0.6272 0.6272 0.3674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21452.01917992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75043732
PAW double counting = 19016.96729521 -18872.53501463
entropy T*S EENTRO = 0.05030720
eigenvalues EBANDS = -2138.98469614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14013036 eV
energy without entropy = -383.19043755 energy(sigma->0) = -383.15689942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6065268E-02 (-0.1038714E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1510691 magnetization
Broyden mixing:
rms(total) = 0.68500E-02 rms(broyden)= 0.68441E-02
rms(prec ) = 0.77354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
5.5684 2.5349 2.5349 1.0997 1.0997 1.1867 1.0823 1.0823 0.6370 0.6370
0.6841 0.6841 0.6002 0.6002 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21454.04174378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75131044
PAW double counting = 19017.81652994 -18873.38473098
entropy T*S EENTRO = 0.05032347
eigenvalues EBANDS = -2136.96860532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14619563 eV
energy without entropy = -383.19651910 energy(sigma->0) = -383.16297012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3691428E-02 (-0.1992247E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1509011 magnetization
Broyden mixing:
rms(total) = 0.64774E-02 rms(broyden)= 0.64743E-02
rms(prec ) = 0.73149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
6.4652 3.0322 2.4000 1.5261 1.3752 1.3752 0.9309 0.9309 0.6342 0.6342
0.8699 0.8571 0.8571 0.6278 0.6278 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21454.47536475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74827089
PAW double counting = 19022.64960289 -18878.21820685
entropy T*S EENTRO = 0.05024843
eigenvalues EBANDS = -2136.53515827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14988706 eV
energy without entropy = -383.20013548 energy(sigma->0) = -383.16663653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6591922E-02 (-0.4503342E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1510923 magnetization
Broyden mixing:
rms(total) = 0.27686E-02 rms(broyden)= 0.27301E-02
rms(prec ) = 0.32221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
6.9153 3.3793 2.3117 2.3117 1.1506 1.1506 0.9512 0.9512 1.0147 0.8830
0.8830 0.6340 0.6340 0.7076 0.6220 0.6220 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21455.68517978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73739431
PAW double counting = 19027.98433708 -18883.55208838
entropy T*S EENTRO = 0.05048000
eigenvalues EBANDS = -2135.32214281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15647898 eV
energy without entropy = -383.20695898 energy(sigma->0) = -383.17330564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2458774E-02 (-0.1467727E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1509515 magnetization
Broyden mixing:
rms(total) = 0.26244E-02 rms(broyden)= 0.26227E-02
rms(prec ) = 0.29442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
7.1902 3.3949 2.2949 2.2949 1.3884 0.9446 0.9446 1.1025 1.1025 1.0690
0.9719 0.6339 0.6339 0.7175 0.7175 0.6294 0.6294 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21456.03958343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73522714
PAW double counting = 19030.10631773 -18885.67414686
entropy T*S EENTRO = 0.05047738
eigenvalues EBANDS = -2134.96795032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15893775 eV
energy without entropy = -383.20941513 energy(sigma->0) = -383.17576354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1383011E-02 (-0.6090323E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1508007 magnetization
Broyden mixing:
rms(total) = 0.21469E-02 rms(broyden)= 0.21452E-02
rms(prec ) = 0.24441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
7.5296 3.9705 2.4418 2.4418 1.4069 1.4069 0.9747 0.9747 1.0678 1.0678
1.0777 0.6341 0.6341 0.7819 0.7712 0.7712 0.6263 0.6263 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21456.21220588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73424166
PAW double counting = 19029.62898995 -18885.19683064
entropy T*S EENTRO = 0.05048747
eigenvalues EBANDS = -2134.79572393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16032076 eV
energy without entropy = -383.21080824 energy(sigma->0) = -383.17714992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1248302E-02 (-0.7440069E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1507195 magnetization
Broyden mixing:
rms(total) = 0.12285E-02 rms(broyden)= 0.12159E-02
rms(prec ) = 0.14051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6028
7.9639 4.4693 2.5102 2.5102 1.5366 1.5366 0.9855 0.9855 1.1205 1.1205
1.1720 0.6341 0.6341 0.9480 0.7783 0.7783 0.7517 0.6267 0.6267 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21456.30262297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73166102
PAW double counting = 19029.99730047 -18885.56529519
entropy T*S EENTRO = 0.05037510
eigenvalues EBANDS = -2134.70370810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16156906 eV
energy without entropy = -383.21194417 energy(sigma->0) = -383.17836076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5618850E-03 (-0.2901101E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1507450 magnetization
Broyden mixing:
rms(total) = 0.98542E-03 rms(broyden)= 0.98478E-03
rms(prec ) = 0.10942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6015
8.1131 4.8648 2.5844 2.5844 1.8177 1.5337 0.9907 0.9907 0.6341 0.6341
0.9752 0.9752 1.0324 1.0324 0.3673 0.8826 0.8826 0.6262 0.6262 0.7417
0.7417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21456.35815710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73080076
PAW double counting = 19029.77482183 -18885.34278235
entropy T*S EENTRO = 0.05037033
eigenvalues EBANDS = -2134.64790501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16213095 eV
energy without entropy = -383.21250128 energy(sigma->0) = -383.17892106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2219523E-03 (-0.7723506E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1507673 magnetization
Broyden mixing:
rms(total) = 0.42369E-03 rms(broyden)= 0.42136E-03
rms(prec ) = 0.48812E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6007
8.2694 4.9913 2.6209 2.6209 1.7387 1.7387 1.0578 1.0578 0.9698 0.9698
1.0729 1.0729 0.6341 0.6341 0.9388 0.9388 0.7634 0.7634 0.7402 0.6267
0.6267 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21456.37220137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73024468
PAW double counting = 19029.22337643 -18884.79134266
entropy T*S EENTRO = 0.05039869
eigenvalues EBANDS = -2134.63354928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16235290 eV
energy without entropy = -383.21275160 energy(sigma->0) = -383.17915247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1213557E-03 (-0.4756952E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1507719 magnetization
Broyden mixing:
rms(total) = 0.28445E-03 rms(broyden)= 0.28395E-03
rms(prec ) = 0.33777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6284
8.3120 5.3906 2.7513 2.7513 1.8802 1.8802 1.3301 1.0301 1.0301 1.1367
1.1367 0.9016 0.9016 0.6341 0.6341 0.3673 0.9469 0.7904 0.7904 0.8022
0.8022 0.6264 0.6264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21456.38876151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73021699
PAW double counting = 19028.91877557 -18884.48671168
entropy T*S EENTRO = 0.05040579
eigenvalues EBANDS = -2134.61712003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16247426 eV
energy without entropy = -383.21288005 energy(sigma->0) = -383.17927619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1405442E-03 (-0.3612542E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1507647 magnetization
Broyden mixing:
rms(total) = 0.30443E-03 rms(broyden)= 0.30435E-03
rms(prec ) = 0.33510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6669
8.5916 5.7578 3.3018 2.3238 2.3238 1.7905 1.7088 1.0078 1.0078 0.9471
0.9471 0.6341 0.6341 1.1194 1.1194 0.3673 0.9370 0.9370 0.9441 0.6265
0.6265 0.7853 0.7853 0.7821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21456.40245896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73026165
PAW double counting = 19028.57556577 -18884.14349338
entropy T*S EENTRO = 0.05040088
eigenvalues EBANDS = -2134.60361137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16261480 eV
energy without entropy = -383.21301568 energy(sigma->0) = -383.17941509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5878818E-04 (-0.2389613E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1507799 magnetization
Broyden mixing:
rms(total) = 0.26525E-03 rms(broyden)= 0.26452E-03
rms(prec ) = 0.29319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6884
8.6535 6.0097 3.5468 2.3211 2.3211 1.9800 1.9800 1.0430 1.0430 0.6341
0.6341 0.9317 0.9317 0.3673 1.1354 1.1354 1.0632 1.0632 0.6265 0.6265
0.9225 0.9225 0.7813 0.7813 0.7557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21456.41890624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73037245
PAW double counting = 19028.65434816 -18884.22224779
entropy T*S EENTRO = 0.05041142
eigenvalues EBANDS = -2134.58737220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16267359 eV
energy without entropy = -383.21308501 energy(sigma->0) = -383.17947740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3042339E-04 (-0.2489608E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1507890 magnetization
Broyden mixing:
rms(total) = 0.23571E-03 rms(broyden)= 0.23556E-03
rms(prec ) = 0.24889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6696
8.6655 6.1673 3.5026 2.2840 2.2840 2.1924 2.1924 1.0325 1.0325 0.9693
0.9693 0.6341 0.6341 1.1156 1.1156 0.3673 1.0106 1.0106 0.6265 0.6265
0.9908 0.7825 0.7825 0.9112 0.7544 0.7544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21456.42559095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73038527
PAW double counting = 19028.83360309 -18884.40150726
entropy T*S EENTRO = 0.05040675
eigenvalues EBANDS = -2134.58072152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16270401 eV
energy without entropy = -383.21311077 energy(sigma->0) = -383.17950626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7898425E-05 (-0.6786310E-07)
number of electron 183.9999965 magnetization
augmentation part 6.1507890 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15100.38901501
-Hartree energ DENC = -21456.42632237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73036185
PAW double counting = 19028.88781821 -18884.45574877
entropy T*S EENTRO = 0.05040558
eigenvalues EBANDS = -2134.57994701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16271191 eV
energy without entropy = -383.21311749 energy(sigma->0) = -383.17951377
--------------------------------------------------------------------------------------------------------
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 -57.5669 2 -57.4031 3 -57.9537 4 -57.6456 5 -57.5227
6 -58.0362 7 -93.0451 8 -93.5062 9 -93.0202 10 -92.7761
11 -92.7394 12 -93.1881 13 -93.5971 14 -93.1372 15 -92.7974
16 -92.7693 17 -79.3468 18 -79.6808 19 -80.4189 20 -80.2351
21 -79.6062 22 -79.8587 23 -80.5231 24 -80.3065 25 -71.9691
26 -72.1725 27 -72.2234 28 -71.9222 29 -72.1455 30 -72.2907
31 -41.6836 32 -41.5911 33 -43.3903 34 -41.1993 35 -41.1553
36 -41.2589 37 -41.7503 38 -41.7854 39 -41.7202 40 -44.7379
41 -44.6789 42 -39.7194 43 -39.7081 44 -39.7919 45 -39.8004
46 -39.6834 47 -39.7811 48 -42.8956 49 -42.9112 50 -42.9450
51 -43.0531 52 -41.7985 53 -41.7202 54 -43.6031 55 -41.4566
56 -41.5526 57 -41.6503 58 -41.8265 59 -41.8576 60 -41.8074
61 -44.8423 62 -44.7529 63 -39.9071 64 -39.8397 65 -39.8198
66 -39.7948 67 -39.7283 68 -39.7700 69 -42.8703 70 -42.8651
71 -43.0277 72 -43.0456
E-fermi : -5.1649 XC(G=0): -1.0231 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0822 2.00000
2 -24.9954 2.00000
3 -24.5331 2.00000
4 -24.4396 2.00000
5 -24.2265 2.00000
6 -24.0382 2.00000
7 -23.7159 2.00000
8 -23.5056 2.00000
9 -20.6269 2.00000
10 -20.5017 2.00000
11 -20.3419 2.00000
12 -20.3046 2.00000
13 -19.5801 2.00000
14 -19.5398 2.00000
15 -17.3460 2.00000
16 -17.2125 2.00000
17 -16.9065 2.00000
18 -16.6823 2.00000
19 -16.4976 2.00000
20 -16.2566 2.00000
21 -13.7507 2.00000
22 -13.5812 2.00000
23 -13.4012 2.00000
24 -13.2175 2.00000
25 -12.8329 2.00000
26 -12.7472 2.00000
27 -12.5871 2.00000
28 -12.5020 2.00000
29 -12.2875 2.00000
30 -12.1316 2.00000
31 -11.7313 2.00000
32 -11.6115 2.00000
33 -11.4394 2.00000
34 -11.3219 2.00000
35 -11.2679 2.00000
36 -11.2620 2.00000
37 -10.5869 2.00000
38 -10.5251 2.00000
39 -10.2756 2.00000
40 -10.1674 2.00000
41 -10.0769 2.00000
42 -9.9098 2.00000
43 -9.8791 2.00000
44 -9.7700 2.00000
45 -9.6946 2.00000
46 -9.6807 2.00000
47 -9.5901 2.00000
48 -9.5363 2.00000
49 -9.4405 2.00000
50 -9.4138 2.00000
51 -9.3498 2.00000
52 -9.2680 2.00000
53 -9.1653 2.00000
54 -9.0795 2.00000
55 -9.0581 2.00000
56 -8.9133 2.00000
57 -8.8485 2.00000
58 -8.6906 2.00000
59 -8.6582 2.00000
60 -8.6236 2.00000
61 -8.4964 2.00000
62 -8.4580 2.00000
63 -8.2050 2.00000
64 -8.1645 2.00000
65 -8.1332 2.00000
66 -8.0526 2.00000
67 -7.9101 2.00000
68 -7.9085 2.00000
69 -7.8639 2.00000
70 -7.7763 2.00000
71 -7.5432 2.00000
72 -7.4722 2.00000
73 -7.4551 2.00000
74 -7.3428 2.00000
75 -7.2196 2.00000
76 -7.1254 2.00000
77 -7.0476 2.00000
78 -7.0124 2.00000
79 -6.9030 2.00000
80 -6.8371 2.00000
81 -6.8191 2.00000
82 -6.7275 2.00000
83 -6.7065 2.00000
84 -6.5380 2.00000
85 -6.1460 2.00000
86 -6.0559 2.00000
87 -5.9210 2.00000
88 -5.8650 2.00001
89 -5.3757 2.05974
90 -5.3676 2.05295
91 -5.3320 1.99705
92 -5.2969 1.89026
93 -0.8350 -0.00000
94 -0.7527 -0.00000
95 -0.3880 -0.00000
96 -0.2768 -0.00000
97 -0.1835 -0.00000
98 -0.1081 -0.00000
99 -0.0363 -0.00000
100 0.0196 -0.00000
101 0.1641 0.00000
102 0.2592 0.00000
103 0.2778 0.00000
104 0.3460 0.00000
105 0.3881 0.00000
106 0.4162 0.00000
107 0.5259 0.00000
108 0.5588 0.00000
109 0.5866 0.00000
110 0.6222 0.00000
111 0.6717 0.00000
112 0.6777 0.00000
113 0.6963 0.00000
114 0.7173 0.00000
115 0.7582 0.00000
116 0.7943 0.00000
117 0.8128 0.00000
118 0.8305 0.00000
119 0.8512 0.00000
120 0.8746 0.00000
121 0.9119 0.00000
122 0.9290 0.00000
123 0.9644 0.00000
124 1.0659 0.00000
125 1.0795 0.00000
126 1.0867 0.00000
127 1.1026 0.00000
128 1.1437 0.00000
129 1.1537 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 0.003
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 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 -0.001 -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 -0.014 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.003 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -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 4893.39617 4471.44552 5735.53466 704.92222 -466.50518 1269.01363
Hartree 6844.40244 6608.63653 8003.39631 606.89860 -395.52699 1219.50904
E(xc) -724.19765 -724.63431 -724.42454 0.27631 -0.30666 0.02850
Local -13727.21817-13069.59751-15708.30820 -1304.92020 840.36077 -2490.90022
n-local -65.30841 -62.80949 -64.40812 -0.72541 -0.17167 -1.98582
augment 10.87152 10.18362 10.06586 -0.32218 1.43890 -0.00686
Kinetic 2748.36060 2743.73452 2726.10004 -5.25663 21.31512 5.68211
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9307491 -10.2783639 -9.2812543 0.8727205 0.6042781 1.3403861
in kB -1.2338099 -1.8297513 -1.6522461 0.1553614 0.1075734 0.2386151
external PRESSURE = -1.5719358 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.309E+02 -.107E+03 -.101E+03 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.329E+01 -.162E-04 0.144E-04 0.603E-04
0.617E+02 0.183E+03 0.283E+02 -.614E+02 -.180E+03 -.280E+02 -.317E+00 -.305E+01 -.264E+00 0.102E-03 -.815E-04 -.840E-04
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.166E+01 -.259E+01 -.252E+00 0.317E-05 0.227E-04 -.112E-04
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0.514E+02 -.752E+02 -.109E+03 -.483E+02 0.748E+02 0.109E+03 -.305E+01 0.230E+00 0.121E+01 -.504E-03 0.701E-04 -.225E-03
0.501E+02 -.154E+03 -.631E+02 -.479E+02 0.152E+03 0.619E+02 -.220E+01 0.165E+01 0.124E+01 -.130E-03 -.181E-03 0.947E-04
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0.876E+02 -.192E+02 -.266E+02 -.944E+02 0.214E+02 0.255E+02 0.677E+01 -.226E+01 0.114E+01 -.231E-03 0.117E-03 -.404E-04
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-.387E+02 -.632E+02 0.759E+02 0.417E+02 0.700E+02 -.788E+02 -.303E+01 -.680E+01 0.290E+01 -.560E-04 -.194E-04 -.421E-04
0.120E+02 -.554E+01 -.848E+02 -.120E+02 0.459E+01 0.901E+02 0.285E+00 0.113E+01 -.526E+01 -.857E-04 0.407E-04 -.339E-04
0.292E+02 0.262E+02 -.864E+00 -.322E+02 -.304E+02 -.150E+01 0.304E+01 0.406E+01 0.238E+01 -.206E-03 0.772E-04 -.119E-03
0.380E+02 -.702E+02 -.111E+02 -.404E+02 0.752E+02 0.102E+02 0.236E+01 -.477E+01 0.968E+00 -.917E-04 -.859E-04 -.457E-04
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.171E+00 -.493E+01 0.213E+01 -.261E-04 -.155E-03 0.652E-04
0.332E+01 -.364E+02 -.737E+02 -.310E+01 0.370E+02 0.790E+02 -.228E+00 -.559E+00 -.532E+01 -.348E-04 -.456E-04 -.385E-04
0.612E+02 -.166E+02 -.280E+00 -.659E+02 0.143E+02 -.824E+00 0.474E+01 0.232E+01 0.111E+01 0.440E-04 -.164E-04 0.296E-04
-.366E+02 -.895E+02 0.871E+02 0.387E+02 0.958E+02 -.921E+02 -.206E+01 -.627E+01 0.504E+01 -.416E-04 -.133E-03 -.738E-07
-.383E+02 -.907E+02 -.711E+02 0.387E+02 0.967E+02 0.768E+02 -.347E+00 -.606E+01 -.569E+01 -.366E-05 -.233E-03 -.164E-03
-.487E+02 0.155E+02 0.519E+02 0.494E+02 -.156E+02 -.548E+02 -.725E+00 0.157E+00 0.297E+01 0.682E-04 0.588E-04 -.945E-04
-.733E+02 0.260E+02 -.192E+02 0.757E+02 -.268E+02 0.209E+02 -.244E+01 0.840E+00 -.171E+01 0.992E-04 -.882E-05 0.767E-05
0.358E+02 0.467E+02 0.997E+00 -.384E+02 -.480E+02 -.143E-01 0.263E+01 0.133E+01 -.982E+00 -.161E-03 0.277E-05 -.131E-04
0.508E+01 0.303E+01 0.543E+02 -.562E+01 -.126E+01 -.568E+02 0.545E+00 -.178E+01 0.248E+01 -.105E-03 0.104E-03 -.870E-04
0.324E+02 -.684E+00 -.312E+02 -.347E+02 0.271E+01 0.314E+02 0.232E+01 -.201E+01 -.212E+00 -.117E-03 0.827E-04 0.188E-04
0.164E+02 0.592E+02 -.259E+02 -.175E+02 -.621E+02 0.263E+02 0.109E+01 0.285E+01 -.403E+00 -.609E-04 -.286E-04 0.360E-04
-.304E+02 -.572E+02 -.566E+02 0.317E+02 0.638E+02 0.582E+02 -.131E+01 -.679E+01 -.170E+01 -.273E-04 -.267E-04 0.347E-04
-.772E+02 0.576E+02 -.457E+02 0.827E+02 -.616E+02 0.472E+02 -.560E+01 0.408E+01 -.150E+01 -.433E-04 0.534E-04 0.117E-04
-.716E+02 0.121E+02 0.653E+02 0.768E+02 -.105E+02 -.701E+02 -.518E+01 -.157E+01 0.480E+01 0.186E-03 0.914E-04 -.165E-03
-.362E+02 0.841E+02 -.330E+02 0.382E+02 -.895E+02 0.374E+02 -.195E+01 0.541E+01 -.436E+01 0.630E-04 -.160E-03 0.155E-03
-----------------------------------------------------------------------------------------------
0.366E+02 -.572E+02 -.318E+02 -.178E-12 -.398E-12 0.227E-12 -.366E+02 0.572E+02 0.318E+02 0.334E-03 0.320E-02 -.447E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54522 10.52646 4.96586 0.006919 -0.005882 -0.001726
8.10518 7.92329 4.23331 -0.006209 -0.005109 0.002283
4.19903 9.10177 3.48499 -0.003553 0.000534 -0.002192
19.26709 12.79243 7.22301 0.188499 0.067740 0.001880
16.42842 11.66043 7.28914 0.066927 -0.220030 0.348820
17.76208 15.53225 7.22254 0.000446 -0.001821 -0.002104
8.16368 9.78717 4.33933 0.011655 -0.006978 0.005572
5.14494 10.69631 3.75075 0.000737 -0.008411 0.005330
10.90824 10.77018 5.47851 -0.048398 0.048419 -0.015506
13.55100 9.46001 5.46950 0.126079 0.281919 -0.019301
11.33602 8.42902 7.34994 -0.042234 -0.069092 0.015648
18.09885 11.51938 6.51394 0.175033 0.061502 0.032903
19.18978 14.52278 6.55142 0.008834 0.045610 -0.022458
18.98362 8.46061 6.45281 0.042873 -0.058675 -0.042292
17.04184 6.42962 5.39643 -0.046410 0.039933 -0.044269
16.88220 7.35165 8.31775 0.030434 -0.048736 0.046753
8.54150 10.44769 2.87183 -0.012794 -0.001789 -0.025557
9.36352 10.19376 5.40268 -0.047519 -0.000060 -0.009882
5.88021 11.21404 2.33735 -0.012878 0.020206 -0.018454
4.08482 11.91745 4.15544 -0.019839 0.007948 0.013058
17.99581 11.68128 4.86633 -0.028983 0.034637 0.091734
18.66764 10.01793 6.86895 0.039818 0.015365 0.004249
19.05895 14.30745 4.89386 0.002695 -0.009663 0.009497
20.61692 15.35115 6.78631 0.009188 -0.000710 -0.019156
11.94191 9.50979 6.10740 -0.098885 -0.061393 -0.005935
10.46349 9.18420 8.62832 0.018984 -0.033396 0.001877
14.14679 11.09043 5.51046 -0.454552 -0.232901 -0.162458
17.62518 7.41720 6.72306 -0.010179 0.001951 0.001603
17.94063 7.72546 9.61951 0.200215 0.053980 0.114312
18.08888 5.17633 4.83339 -0.091255 0.048130 0.006071
6.19771 9.95378 5.84307 -0.002165 0.003339 -0.002554
6.78144 11.54273 5.32848 0.001099 0.005115 -0.001307
7.77593 10.85059 2.41028 0.010353 -0.005508 0.002389
7.95041 7.46315 5.22052 -0.002797 -0.006232 0.008672
9.05653 7.54203 3.83209 0.002322 0.000119 -0.000056
7.30178 7.58077 3.56305 0.003299 0.005558 0.002662
3.40345 9.22552 2.73408 0.002272 0.000814 0.001839
3.73276 8.74675 4.41781 0.001666 0.005517 -0.003435
4.87120 8.30562 3.13072 -0.001700 -0.002695 0.000589
5.32476 11.67478 1.68838 0.006431 -0.005650 0.011124
3.23297 11.67103 4.54632 0.004763 -0.006896 0.000969
11.39875 11.17000 4.13208 -0.005602 -0.006978 -0.019346
10.87432 11.94628 6.39474 0.008737 0.005042 0.011308
14.30400 8.44431 6.27568 -0.005845 0.051117 -0.041605
13.64755 9.12645 4.03192 -0.063844 -0.206766 -0.231240
10.39499 7.44553 6.74171 -0.008097 -0.012715 0.011546
12.52268 7.74365 7.93372 0.006171 0.001696 0.001926
9.51684 9.51379 8.46260 -0.059634 0.018585 -0.007245
10.94418 9.79164 9.28629 0.013878 0.032959 0.039827
14.90620 11.36738 4.89888 0.126603 -0.021359 -0.369896
14.31383 11.52459 6.40896 -0.360337 0.140703 0.149131
19.13586 12.82042 8.31817 0.009047 -0.009137 -0.005129
20.28605 12.41644 7.03731 0.133513 0.045148 0.010828
18.37447 12.52474 4.53474 -0.040773 -0.034518 0.012832
16.38682 11.44389 8.36513 0.235382 0.176488 0.102451
15.83036 10.87810 6.82127 0.047098 -0.188152 0.010589
15.94836 12.62442 7.08845 -0.011465 0.159585 0.041385
17.73912 16.54088 6.78117 0.006132 -0.008269 0.002183
17.82335 15.64291 8.31666 0.001134 0.001998 -0.000664
16.79976 15.04978 6.99442 -0.002207 0.001493 0.002366
19.30074 15.05543 4.32508 -0.000215 -0.000264 -0.005308
20.62825 16.05151 7.45545 -0.001151 0.019111 0.012683
19.33069 8.36080 5.00017 -0.005650 0.003844 0.023243
20.16028 8.05524 7.27351 0.008192 -0.001538 0.007592
15.78614 5.79424 5.88890 0.009505 -0.008956 0.001132
16.79316 7.29032 4.20381 0.008428 -0.016224 0.013523
15.76985 8.33975 8.41975 -0.004912 0.006792 0.008279
16.36841 5.96168 8.49790 0.002159 0.014812 -0.015740
18.13831 8.69899 9.85066 -0.041424 -0.124754 -0.039925
18.75418 7.14335 9.82325 -0.134270 0.078108 -0.042754
18.82635 5.40092 4.17256 0.063063 0.005445 -0.055134
18.37414 4.42438 5.45331 0.035191 -0.080006 0.039969
-----------------------------------------------------------------------------------
total drift: -0.044704 -0.009591 -0.013901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1627119106 eV
energy without entropy= -383.2131174891 energy(sigma->0) = -383.17951377
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.500 0.013 2.186
5 0.676 1.525 0.018 2.219
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.949
9 0.678 0.962 0.267 1.907
10 0.681 0.991 0.240 1.911
11 0.679 0.984 0.237 1.900
12 0.667 0.971 0.342 1.980
13 0.672 0.959 0.318 1.950
14 0.674 0.967 0.276 1.916
15 0.679 0.981 0.237 1.897
16 0.680 0.980 0.237 1.897
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 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.980 0.005 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.201 0.006 3.181
26 0.963 2.238 0.014 3.215
27 0.972 2.233 0.015 3.220
28 0.975 2.196 0.006 3.177
29 0.961 2.238 0.014 3.213
30 0.964 2.235 0.014 3.213
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 0.153 0.001 0.000 0.154
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 0.166
50 0.162 0.004 0.000 0.166
51 0.164 0.004 0.000 0.168
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 0.163 0.003 0.000 0.166
57 0.163 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.13 55.83 3.05 92.01
total amount of memory used by VASP MPI-rank0 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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): 732.024
User time (sec): 661.346
System time (sec): 70.678
Elapsed time (sec): 735.099
Maximum memory used (kb): 1305400.
Average memory used (kb): N/A
Minor page faults: 297663
Major page faults: 0
Voluntary context switches: 12869