./iterations/neb0_image06_iter27_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 03:49:40
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 36 1.10 35 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 0.640 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.491- 56 1.10 55 1.10 57 1.11 12 1.86
6 0.595 0.776 0.485- 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 1.50 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.73 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 0.570 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 0.194 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 0.456- 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 1.73
27 0.468 0.556 0.362- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.453- 14 1.73 16 1.76 15 1.76
29 0.601 0.386 0.645- 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 0.224 0.578 0.351- 1 1.10
33 0.257 0.543 0.157- 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 0.234- 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 0.109- 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 0.455 0.263- 10 1.50
46 0.344 0.373 0.446- 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 0.568 0.321- 27 1.02
51 0.473 0.577 0.423- 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 0.306- 21 0.98
55 0.550 0.573 0.564- 5 1.10
56 0.530 0.542 0.459- 5 1.10
57 0.534 0.631 0.477- 5 1.11
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.558- 6 1.10
60 0.562 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 0.337- 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 0.416 0.566- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.435 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 0.367- 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)
0.215709620 0.526761400 0.326929300
0.267678450 0.396565420 0.278265020
0.137441320 0.455516430 0.228199460
0.645401290 0.639518500 0.485643210
0.550216840 0.581963180 0.491345600
0.594561240 0.776148310 0.485465980
0.269611110 0.489747180 0.285118400
0.169018850 0.535215770 0.246003320
0.360960010 0.539131000 0.361135540
0.449237420 0.474039820 0.359837280
0.375277030 0.421660180 0.486007330
0.606261780 0.575753020 0.439008640
0.642241130 0.725913710 0.440660110
0.635383400 0.422371590 0.434069630
0.570443440 0.321085200 0.363663510
0.565235130 0.367026310 0.558656120
0.282175230 0.522613250 0.187175330
0.309462340 0.510269120 0.356046370
0.193510920 0.561268220 0.151823320
0.133623190 0.596221820 0.273085540
0.602150870 0.583772270 0.329238230
0.625115200 0.500404660 0.461961990
0.638064110 0.714807450 0.330217930
0.689757660 0.767294810 0.456457750
0.395329200 0.475714250 0.402886250
0.346201290 0.459648760 0.571396450
0.468402280 0.555604460 0.361908090
0.590006130 0.370486380 0.452594530
0.600620230 0.385863460 0.645408710
0.605405810 0.258380830 0.326232680
0.204081820 0.498176420 0.385410400
0.223555200 0.577608120 0.351043960
0.256699030 0.542993280 0.156553420
0.262497860 0.373531500 0.344076810
0.299389740 0.377509560 0.251478080
0.240891430 0.379547760 0.233540670
0.110913590 0.461767030 0.178176890
0.121899750 0.437847420 0.290430010
0.159820510 0.415659190 0.204624130
0.174960710 0.584222550 0.108542690
0.105222960 0.583861800 0.299142850
0.377420300 0.558984850 0.271327780
0.359992020 0.597901220 0.422456810
0.474271280 0.423127130 0.413873820
0.452064240 0.455432450 0.263290580
0.343925060 0.372594430 0.445517920
0.414962290 0.387625940 0.524912590
0.314630370 0.476187770 0.560108360
0.362261510 0.490179040 0.615181100
0.494161820 0.568116310 0.320775480
0.473031340 0.577039530 0.422838690
0.640473280 0.640556310 0.558532430
0.679396090 0.620766600 0.473327340
0.614841220 0.625629860 0.306435370
0.549777630 0.572787870 0.563551560
0.530423650 0.542462780 0.459457040
0.534376310 0.630859650 0.477434530
0.593808270 0.826572950 0.456104600
0.596633740 0.781701910 0.558404750
0.562456950 0.752077320 0.470375680
0.645885880 0.752306190 0.292292000
0.690088370 0.802217630 0.501145850
0.646848500 0.417596350 0.337430740
0.674599320 0.402280480 0.489062360
0.528712250 0.289246820 0.396714180
0.562292600 0.364088010 0.284305590
0.528131570 0.416487850 0.565574950
0.548123080 0.297638980 0.570586800
0.607029090 0.434522290 0.660796710
0.627616800 0.356658500 0.658958150
0.630044920 0.269552100 0.282105810
0.614962960 0.220612480 0.367466950
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)
0.21570962 0.52676140 0.32692930
0.26767845 0.39656542 0.27826502
0.13744132 0.45551643 0.22819946
0.64540129 0.63951850 0.48564321
0.55021684 0.58196318 0.49134560
0.59456124 0.77614831 0.48546598
0.26961111 0.48974718 0.28511840
0.16901885 0.53521577 0.24600332
0.36096001 0.53913100 0.36113554
0.44923742 0.47403982 0.35983728
0.37527703 0.42166018 0.48600733
0.60626178 0.57575302 0.43900864
0.64224113 0.72591371 0.44066011
0.63538340 0.42237159 0.43406963
0.57044344 0.32108520 0.36366351
0.56523513 0.36702631 0.55865612
0.28217523 0.52261325 0.18717533
0.30946234 0.51026912 0.35604637
0.19351092 0.56126822 0.15182332
0.13362319 0.59622182 0.27308554
0.60215087 0.58377227 0.32923823
0.62511520 0.50040466 0.46196199
0.63806411 0.71480745 0.33021793
0.68975766 0.76729481 0.45645775
0.39532920 0.47571425 0.40288625
0.34620129 0.45964876 0.57139645
0.46840228 0.55560446 0.36190809
0.59000613 0.37048638 0.45259453
0.60062023 0.38586346 0.64540871
0.60540581 0.25838083 0.32623268
0.20408182 0.49817642 0.38541040
0.22355520 0.57760812 0.35104396
0.25669903 0.54299328 0.15655342
0.26249786 0.37353150 0.34407681
0.29938974 0.37750956 0.25147808
0.24089143 0.37954776 0.23354067
0.11091359 0.46176703 0.17817689
0.12189975 0.43784742 0.29043001
0.15982051 0.41565919 0.20462413
0.17496071 0.58422255 0.10854269
0.10522296 0.58386180 0.29914285
0.37742030 0.55898485 0.27132778
0.35999202 0.59790122 0.42245681
0.47427128 0.42312713 0.41387382
0.45206424 0.45543245 0.26329058
0.34392506 0.37259443 0.44551792
0.41496229 0.38762594 0.52491259
0.31463037 0.47618777 0.56010836
0.36226151 0.49017904 0.61518110
0.49416182 0.56811631 0.32077548
0.47303134 0.57703953 0.42283869
0.64047328 0.64055631 0.55853243
0.67939609 0.62076660 0.47332734
0.61484122 0.62562986 0.30643537
0.54977763 0.57278787 0.56355156
0.53042365 0.54246278 0.45945704
0.53437631 0.63085965 0.47743453
0.59380827 0.82657295 0.45610460
0.59663374 0.78170191 0.55840475
0.56245695 0.75207732 0.47037568
0.64588588 0.75230619 0.29229200
0.69008837 0.80221763 0.50114585
0.64684850 0.41759635 0.33743074
0.67459932 0.40228048 0.48906236
0.52871225 0.28924682 0.39671418
0.56229260 0.36408801 0.28430559
0.52813157 0.41648785 0.56557495
0.54812308 0.29763898 0.57058680
0.60702909 0.43452229 0.66079671
0.62761680 0.35665850 0.65895815
0.63004492 0.26955210 0.28210581
0.61496296 0.22061248 0.36746695
position of ions in cartesian coordinates (Angst):
6.47128860 10.53522800 4.90393950
8.03035350 7.93130840 4.17397530
4.12323960 9.11032860 3.42299190
19.36203870 12.79037000 7.28464815
16.50650520 11.63926360 7.37018400
17.83683720 15.52296620 7.28198970
8.08833330 9.79494360 4.27677600
5.07056550 10.70431540 3.69004980
10.82880030 10.78262000 5.41703310
13.47712260 9.48079640 5.39755920
11.25831090 8.43320360 7.29010995
18.18785340 11.51506040 6.58512960
19.26723390 14.51827420 6.60990165
19.06150200 8.44743180 6.51104445
17.11330320 6.42170400 5.45495265
16.95705390 7.34052620 8.37984180
8.46525690 10.45226500 2.80762995
9.28387020 10.20538240 5.34069555
5.80532760 11.22536440 2.27734980
4.00869570 11.92443640 4.09628310
18.06452610 11.67544540 4.93857345
18.75345600 10.00809320 6.92942985
19.14192330 14.29614900 4.95326895
20.69272980 15.34589620 6.84686625
11.85987600 9.51428500 6.04329375
10.38603870 9.19297520 8.57094675
14.05206840 11.11208920 5.42862135
17.70018390 7.40972760 6.78891795
18.01860690 7.71726920 9.68113065
18.16217430 5.16761660 4.89349020
6.12245460 9.96352840 5.78115600
6.70665600 11.55216240 5.26565940
7.70097090 10.85986560 2.34830130
7.87493580 7.47063000 5.16115215
8.98169220 7.55019120 3.77217120
7.22674290 7.59095520 3.50311005
3.32740770 9.23534060 2.67265335
3.65699250 8.75694840 4.35645015
4.79461530 8.31318380 3.06936195
5.24882130 11.68445100 1.62814035
3.15668880 11.67723600 4.48714275
11.32260900 11.17969700 4.06991670
10.79976060 11.95802440 6.33685215
14.22813840 8.46254260 6.20810730
13.56192720 9.10864900 3.94935870
10.31775180 7.45188860 6.68276880
12.44886870 7.75251880 7.87368885
9.43891110 9.52375540 8.40162540
10.86784530 9.80358080 9.22771650
14.82485460 11.36232620 4.81163220
14.19094020 11.54079060 6.34258035
19.21419840 12.81112620 8.37798645
20.38188270 12.41533200 7.09991010
18.44523660 12.51259720 4.59653055
16.49332890 11.45575740 8.45327340
15.91270950 10.84925560 6.89185560
16.03128930 12.61719300 7.16151795
17.81424810 16.53145900 6.84156900
17.89901220 15.63403820 8.37607125
16.87370850 15.04154640 7.05563520
19.37657640 15.04612380 4.38438000
20.70265110 16.04435260 7.51718775
19.40545500 8.35192700 5.06146110
20.23797960 8.04560960 7.33593540
15.86136750 5.78493640 5.95071270
16.86877800 7.28176020 4.26458385
15.84394710 8.32975700 8.48362425
16.44369240 5.95277960 8.55880200
18.21087270 8.69044580 9.91195065
18.82850400 7.13317000 9.88437225
18.90134760 5.39104200 4.23158715
18.44888880 4.41224960 5.51200425
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2393
Maximum index for augmentation-charges 1425 (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) : 0.1450195E+04 (-0.4422048E+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 = 14844.62848936
-Hartree energ DENC = -20361.60327065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16451685
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00290862
eigenvalues EBANDS = -1102.84764320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.19495317 eV
energy without entropy = 1450.19204455 energy(sigma->0) = 1450.19398363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222887E+04 (-0.1146560E+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 = 14844.62848936
-Hartree energ DENC = -20361.60327065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16451685
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05701281
eigenvalues EBANDS = -2325.78829758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.30840297 eV
energy without entropy = 227.25139016 energy(sigma->0) = 227.28939870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5927008E+03 (-0.5894064E+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 = 14844.62848936
-Hartree energ DENC = -20361.60327065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16451685
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03095595
eigenvalues EBANDS = -2918.46304661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.39240292 eV
energy without entropy = -365.42335887 energy(sigma->0) = -365.40272157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6779872E+02 (-0.6754434E+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 = 14844.62848936
-Hartree energ DENC = -20361.60327065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16451685
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03928045
eigenvalues EBANDS = -2986.27009185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.19112366 eV
energy without entropy = -433.23040411 energy(sigma->0) = -433.20421714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1486472E+01 (-0.1483990E+01)
number of electron 183.9999967 magnetization
augmentation part 8.2836810 magnetization
Broyden mixing:
rms(total) = 0.42625E+01 rms(broyden)= 0.42600E+01
rms(prec ) = 0.44222E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -20361.60327065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16451685
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03969426
eigenvalues EBANDS = -2987.75697776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.67759576 eV
energy without entropy = -434.71729001 energy(sigma->0) = -434.69082718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4578734E+02 (-0.1482843E+02)
number of electron 183.9999973 magnetization
augmentation part 6.3860096 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -20789.71319139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.40996807
PAW double counting = 10128.00579796 -9982.51506560
entropy T*S EENTRO = 0.04319653
eigenvalues EBANDS = -2533.99115666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.89025613 eV
energy without entropy = -388.93345266 energy(sigma->0) = -388.90465497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3430086E+01 (-0.1313198E+01)
number of electron 183.9999976 magnetization
augmentation part 6.0969047 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -20932.10041733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.55751345
PAW double counting = 15025.96661564 -14881.19364510
entropy T*S EENTRO = 0.02410188
eigenvalues EBANDS = -2395.58453393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.46017044 eV
energy without entropy = -385.48427232 energy(sigma->0) = -385.46820440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1474602E+01 (-0.1870562E+00)
number of electron 183.9999975 magnetization
augmentation part 6.1907439 magnetization
Broyden mixing:
rms(total) = 0.43205E+00 rms(broyden)= 0.43198E+00
rms(prec ) = 0.45210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4591
2.2430 1.0672 1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21006.10744281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.54537960
PAW double counting = 17262.27055799 -17117.71071597
entropy T*S EENTRO = 0.05505263
eigenvalues EBANDS = -2323.90859460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.98556822 eV
energy without entropy = -384.04062085 energy(sigma->0) = -384.00391910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5167243E+00 (-0.1616735E+00)
number of electron 183.9999976 magnetization
augmentation part 6.1675223 magnetization
Broyden mixing:
rms(total) = 0.11587E+00 rms(broyden)= 0.11569E+00
rms(prec ) = 0.13593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
2.3328 1.0690 1.0690 0.7878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21088.05626209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56235324
PAW double counting = 18897.99577959 -18753.73047706
entropy T*S EENTRO = 0.02816548
eigenvalues EBANDS = -2245.13859801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46884389 eV
energy without entropy = -383.49700937 energy(sigma->0) = -383.47823239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7414256E-01 (-0.1877505E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1557440 magnetization
Broyden mixing:
rms(total) = 0.93823E-01 rms(broyden)= 0.93741E-01
rms(prec ) = 0.11004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
2.3014 1.1461 0.8953 0.7895 0.7895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21109.08279597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21966326
PAW double counting = 19038.30007373 -18894.02631682
entropy T*S EENTRO = 0.03178019
eigenvalues EBANDS = -2224.70730067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39470134 eV
energy without entropy = -383.42648152 energy(sigma->0) = -383.40529473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2300847E-01 (-0.1340422E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1512243 magnetization
Broyden mixing:
rms(total) = 0.79392E-01 rms(broyden)= 0.79259E-01
rms(prec ) = 0.96054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
2.2234 1.4587 1.1060 1.1060 0.8756 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21117.83655696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34933677
PAW double counting = 19023.11525557 -18878.80291430
entropy T*S EENTRO = 0.04187721
eigenvalues EBANDS = -2216.10888611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37169287 eV
energy without entropy = -383.41357008 energy(sigma->0) = -383.38565194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3561208E-01 (-0.8254237E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1528810 magnetization
Broyden mixing:
rms(total) = 0.66738E-01 rms(broyden)= 0.66573E-01
rms(prec ) = 0.79354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
2.0832 2.0832 1.0656 1.0656 0.8306 0.8306 0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21133.73543942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59463435
PAW double counting = 19006.01379085 -18861.64012922
entropy T*S EENTRO = 0.04944381
eigenvalues EBANDS = -2200.48857611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33608079 eV
energy without entropy = -383.38552459 energy(sigma->0) = -383.35256206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1113444E-01 (-0.7169701E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1510315 magnetization
Broyden mixing:
rms(total) = 0.49382E-01 rms(broyden)= 0.49198E-01
rms(prec ) = 0.63359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
2.3303 2.3303 1.1071 1.1071 0.8490 0.7222 0.7222 0.3622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21146.67556962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82409329
PAW double counting = 19000.34600877 -18855.94699948
entropy T*S EENTRO = 0.05394887
eigenvalues EBANDS = -2187.79662314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32494635 eV
energy without entropy = -383.37889522 energy(sigma->0) = -383.34292931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9716880E-02 (-0.1927989E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1472540 magnetization
Broyden mixing:
rms(total) = 0.46884E-01 rms(broyden)= 0.46698E-01
rms(prec ) = 0.56066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
2.6119 2.6119 1.1210 1.1210 0.9324 0.8520 0.8520 0.3943 0.3099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21158.35712255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01436514
PAW double counting = 18996.75257128 -18852.33224400
entropy T*S EENTRO = 0.04967070
eigenvalues EBANDS = -2176.31266500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31522947 eV
energy without entropy = -383.36490018 energy(sigma->0) = -383.33178637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1587600E-02 (-0.7465756E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1461844 magnetization
Broyden mixing:
rms(total) = 0.43724E-01 rms(broyden)= 0.43707E-01
rms(prec ) = 0.51025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
2.8916 2.6395 1.1667 1.1667 0.9873 0.9873 0.9813 0.5004 0.5004 0.3518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21169.82649765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17046685
PAW double counting = 18981.63589860 -18837.19299876
entropy T*S EENTRO = 0.05060402
eigenvalues EBANDS = -2165.02130989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31364187 eV
energy without entropy = -383.36424590 energy(sigma->0) = -383.33050988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5004561E-02 (-0.2455853E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1459010 magnetization
Broyden mixing:
rms(total) = 0.17341E-01 rms(broyden)= 0.17140E-01
rms(prec ) = 0.22595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
3.5078 2.5099 1.3455 1.3455 0.9602 0.9602 1.0427 0.9802 0.4463 0.4463
0.3507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21179.59414467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26874790
PAW double counting = 18964.09623831 -18819.64398276
entropy T*S EENTRO = 0.05020890
eigenvalues EBANDS = -2155.36590906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31864643 eV
energy without entropy = -383.36885533 energy(sigma->0) = -383.33538273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9639996E-02 (-0.5049173E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1457872 magnetization
Broyden mixing:
rms(total) = 0.16904E-01 rms(broyden)= 0.16870E-01
rms(prec ) = 0.20218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
3.6288 2.4925 1.3407 1.3407 0.9830 0.9830 1.1332 0.9471 0.6097 0.4531
0.4531 0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21188.42482741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34037851
PAW double counting = 18949.24215650 -18804.78330036
entropy T*S EENTRO = 0.05118488
eigenvalues EBANDS = -2146.62407350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32828643 eV
energy without entropy = -383.37947131 energy(sigma->0) = -383.34534806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4981791E-02 (-0.2025933E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1458944 magnetization
Broyden mixing:
rms(total) = 0.86428E-02 rms(broyden)= 0.86207E-02
rms(prec ) = 0.11627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
3.9192 2.4374 1.7310 1.1454 1.1454 1.0822 1.0822 0.8334 0.8334 0.7595
0.4510 0.4510 0.3501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21191.00803320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35586688
PAW double counting = 18948.49146419 -18804.03242479
entropy T*S EENTRO = 0.05010819
eigenvalues EBANDS = -2144.06044444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33326822 eV
energy without entropy = -383.38337641 energy(sigma->0) = -383.34997095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8339406E-02 (-0.9875145E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1450816 magnetization
Broyden mixing:
rms(total) = 0.59713E-02 rms(broyden)= 0.59602E-02
rms(prec ) = 0.83234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
5.3590 2.6302 2.3326 1.2621 1.2621 1.2612 0.9380 0.9380 0.9079 0.7540
0.7540 0.4492 0.4492 0.3503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21195.33066764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38145425
PAW double counting = 18951.82329841 -18807.36379036
entropy T*S EENTRO = 0.05005957
eigenvalues EBANDS = -2139.77215681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34160763 eV
energy without entropy = -383.39166720 energy(sigma->0) = -383.35829415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9361960E-02 (-0.1081486E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1447015 magnetization
Broyden mixing:
rms(total) = 0.61101E-02 rms(broyden)= 0.61032E-02
rms(prec ) = 0.71562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
6.1511 2.8127 2.3434 1.4054 1.2296 1.2296 1.0374 1.0374 0.8415 0.8415
0.8446 0.7934 0.4502 0.4502 0.3503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21200.16376541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39440768
PAW double counting = 18948.59211526 -18804.12991740
entropy T*S EENTRO = 0.05034096
eigenvalues EBANDS = -2134.96434562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35096959 eV
energy without entropy = -383.40131054 energy(sigma->0) = -383.36774991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4854065E-02 (-0.8365185E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1453788 magnetization
Broyden mixing:
rms(total) = 0.44916E-02 rms(broyden)= 0.44630E-02
rms(prec ) = 0.52218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
6.4257 2.8891 2.4168 1.4477 1.4477 1.0963 1.0877 1.0877 0.9428 0.9428
0.7883 0.7883 0.6845 0.3503 0.4508 0.4508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21201.30254292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38915944
PAW double counting = 18947.06971017 -18802.60644312
entropy T*S EENTRO = 0.05058891
eigenvalues EBANDS = -2133.82649109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35582365 eV
energy without entropy = -383.40641256 energy(sigma->0) = -383.37268662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2876306E-02 (-0.1532808E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1450343 magnetization
Broyden mixing:
rms(total) = 0.49318E-02 rms(broyden)= 0.49292E-02
rms(prec ) = 0.55742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
6.9990 3.3107 2.3886 2.0190 1.4153 1.4153 1.0018 1.0018 0.9830 0.9830
0.8855 0.8855 0.7924 0.7924 0.3503 0.4506 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21201.74609665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38890112
PAW double counting = 18949.71718172 -18805.25503909
entropy T*S EENTRO = 0.05051602
eigenvalues EBANDS = -2133.38435804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35869996 eV
energy without entropy = -383.40921598 energy(sigma->0) = -383.37553863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4424390E-02 (-0.3982288E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1449121 magnetization
Broyden mixing:
rms(total) = 0.14643E-02 rms(broyden)= 0.14340E-02
rms(prec ) = 0.17556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
7.5974 3.9133 2.4098 2.4098 1.2607 1.2607 0.9884 0.9884 1.0801 1.0550
1.0550 0.8690 0.8690 0.7761 0.7761 0.3503 0.4506 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21202.25113808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37960067
PAW double counting = 18953.65965702 -18809.19665195
entropy T*S EENTRO = 0.05034336
eigenvalues EBANDS = -2132.87513032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36312435 eV
energy without entropy = -383.41346771 energy(sigma->0) = -383.37990547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1247385E-02 (-0.6840839E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1448490 magnetization
Broyden mixing:
rms(total) = 0.13405E-02 rms(broyden)= 0.13388E-02
rms(prec ) = 0.15290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5813
7.7028 4.0980 2.4289 2.4289 1.2567 1.2567 1.2279 1.2279 0.9750 0.9750
0.9565 0.9565 0.8432 0.8432 0.8562 0.7595 0.3503 0.4506 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21202.40528068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37745918
PAW double counting = 18954.22396696 -18809.76091999
entropy T*S EENTRO = 0.05036740
eigenvalues EBANDS = -2132.72015955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36437173 eV
energy without entropy = -383.41473913 energy(sigma->0) = -383.38116086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6116058E-03 (-0.1949140E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1448593 magnetization
Broyden mixing:
rms(total) = 0.43925E-03 rms(broyden)= 0.43634E-03
rms(prec ) = 0.59800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6576
8.1855 4.7835 2.5961 2.5961 1.4639 1.4639 1.4625 1.0297 1.0297 1.0339
1.0339 0.9712 0.9712 0.8453 0.8453 0.7941 0.7941 0.3503 0.4506 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21202.44237017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37635511
PAW double counting = 18953.85749538 -18809.39455518
entropy T*S EENTRO = 0.05039164
eigenvalues EBANDS = -2132.68249507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36498334 eV
energy without entropy = -383.41537497 energy(sigma->0) = -383.38178055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5795589E-03 (-0.2706858E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1448080 magnetization
Broyden mixing:
rms(total) = 0.43083E-03 rms(broyden)= 0.43054E-03
rms(prec ) = 0.51129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
8.2386 5.1011 2.6216 2.6216 1.6115 1.6115 1.2172 1.1438 1.1438 1.0107
1.0107 1.0020 1.0020 0.8354 0.8354 0.9245 0.7951 0.7951 0.3503 0.4506
0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21202.49381552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37619502
PAW double counting = 18953.89951001 -18809.43668354
entropy T*S EENTRO = 0.05039488
eigenvalues EBANDS = -2132.63135870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36556290 eV
energy without entropy = -383.41595778 energy(sigma->0) = -383.38236119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1709007E-03 (-0.4325464E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1448183 magnetization
Broyden mixing:
rms(total) = 0.25942E-03 rms(broyden)= 0.25814E-03
rms(prec ) = 0.32223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7094
8.4663 5.5162 3.0365 2.6739 2.1275 1.5250 1.3275 1.3275 1.0110 1.0110
1.0168 1.0168 1.0078 1.0078 0.8462 0.8462 0.9012 0.9012 0.7895 0.3503
0.4506 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21202.50244143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37579587
PAW double counting = 18953.60276692 -18809.13995976
entropy T*S EENTRO = 0.05041495
eigenvalues EBANDS = -2132.62250530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36573380 eV
energy without entropy = -383.41614875 energy(sigma->0) = -383.38253878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1465926E-03 (-0.4998977E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1448430 magnetization
Broyden mixing:
rms(total) = 0.16192E-03 rms(broyden)= 0.16175E-03
rms(prec ) = 0.19244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7132
8.5167 5.8192 3.2850 2.5114 2.0885 1.8406 1.3388 1.3388 1.0150 1.0150
1.0119 1.0119 1.1286 1.1286 0.8326 0.8326 0.9162 0.9162 0.8016 0.8016
0.3503 0.4506 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21202.51856416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37553200
PAW double counting = 18953.16759685 -18808.70473091
entropy T*S EENTRO = 0.05040694
eigenvalues EBANDS = -2132.60631606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36588039 eV
energy without entropy = -383.41628733 energy(sigma->0) = -383.38268270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3793762E-04 (-0.1391071E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1448502 magnetization
Broyden mixing:
rms(total) = 0.24926E-03 rms(broyden)= 0.24905E-03
rms(prec ) = 0.28548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7419
8.6077 6.0513 3.6650 2.4901 2.4901 1.6927 1.6927 1.3117 1.3117 0.9985
0.9985 1.0131 1.0131 1.0346 1.0346 1.0177 0.8386 0.8386 0.8388 0.8388
0.7762 0.3503 0.4506 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21202.52808758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37567073
PAW double counting = 18953.25882453 -18808.79597136
entropy T*S EENTRO = 0.05041802
eigenvalues EBANDS = -2132.59696762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36591833 eV
energy without entropy = -383.41633635 energy(sigma->0) = -383.38272434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3577774E-04 (-0.1387651E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1448381 magnetization
Broyden mixing:
rms(total) = 0.78823E-04 rms(broyden)= 0.78028E-04
rms(prec ) = 0.91317E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7606
8.6653 6.4471 4.0083 2.5814 2.5814 2.0878 1.3918 1.3918 1.0084 1.0084
1.0364 1.0364 0.3503 0.4506 0.4506 1.2359 0.8385 0.8385 1.0733 1.0733
1.0713 1.0713 0.7898 0.7898 0.7377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21202.54373177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37591082
PAW double counting = 18953.30404411 -18808.84122495
entropy T*S EENTRO = 0.05040190
eigenvalues EBANDS = -2132.58154917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36595411 eV
energy without entropy = -383.41635601 energy(sigma->0) = -383.38275474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1391803E-04 (-0.7938985E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1448298 magnetization
Broyden mixing:
rms(total) = 0.12101E-03 rms(broyden)= 0.12065E-03
rms(prec ) = 0.13334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7666
8.7391 6.5398 4.2614 2.6022 2.6022 1.8456 1.5443 1.5443 1.4032 1.3481
1.3481 1.0010 1.0010 1.0078 1.0078 0.3503 0.4506 0.4506 0.8386 0.8386
0.9772 0.9772 0.8354 0.8354 0.7908 0.7908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21202.54717512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37589337
PAW double counting = 18953.33329541 -18808.87048200
entropy T*S EENTRO = 0.05039716
eigenvalues EBANDS = -2132.57809180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36596802 eV
energy without entropy = -383.41636519 energy(sigma->0) = -383.38276708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7319210E-05 (-0.3165622E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1448298 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14844.62848936
-Hartree energ DENC = -21202.54873582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37583211
PAW double counting = 18953.27959495 -18808.81674946
entropy T*S EENTRO = 0.05039941
eigenvalues EBANDS = -2132.57651148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36597534 eV
energy without entropy = -383.41637475 energy(sigma->0) = -383.38277515
--------------------------------------------------------------------------------------------------------
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 -57.5645 2 -57.4059 3 -57.9548 4 -57.6527 5 -57.5412
6 -58.0467 7 -93.0404 8 -93.5042 9 -93.0228 10 -92.7664
11 -92.7595 12 -93.1667 13 -93.5950 14 -93.1315 15 -92.8285
16 -92.7744 17 -79.3481 18 -79.6832 19 -80.4166 20 -80.2283
21 -79.5651 22 -79.8124 23 -80.5198 24 -80.3063 25 -71.9591
26 -72.2169 27 -72.1959 28 -71.9319 29 -72.1554 30 -72.3168
31 -41.6844 32 -41.5902 33 -43.3923 34 -41.2018 35 -41.1582
36 -41.2627 37 -41.7515 38 -41.7862 39 -41.7202 40 -44.7357
41 -44.6687 42 -39.7146 43 -39.7180 44 -39.7115 45 -39.7119
46 -39.7166 47 -39.7922 48 -42.9119 49 -42.9261 50 -42.8434
51 -42.9160 52 -41.8044 53 -41.7212 54 -43.5824 55 -41.4183
56 -41.3909 57 -41.4737 58 -41.8423 59 -41.8679 60 -41.8129
61 -44.8414 62 -44.7607 63 -39.9400 64 -39.8233 65 -39.8521
66 -39.8442 67 -39.7167 68 -39.7968 69 -42.8933 70 -42.8929
71 -43.0306 72 -43.0445
E-fermi : -5.1772 XC(G=0): -1.0257 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0842 2.00000
2 -24.9898 2.00000
3 -24.5362 2.00000
4 -24.4320 2.00000
5 -24.1824 2.00000
6 -24.0419 2.00000
7 -23.6683 2.00000
8 -23.5088 2.00000
9 -20.5340 2.00000
10 -20.5063 2.00000
11 -20.3236 2.00000
12 -20.3150 2.00000
13 -19.5399 2.00000
14 -19.5171 2.00000
15 -17.3348 2.00000
16 -17.2123 2.00000
17 -16.8522 2.00000
18 -16.6835 2.00000
19 -16.4342 2.00000
20 -16.2587 2.00000
21 -13.7300 2.00000
22 -13.5758 2.00000
23 -13.3866 2.00000
24 -13.2054 2.00000
25 -12.7910 2.00000
26 -12.7579 2.00000
27 -12.5800 2.00000
28 -12.4949 2.00000
29 -12.2761 2.00000
30 -12.0955 2.00000
31 -11.7185 2.00000
32 -11.5857 2.00000
33 -11.4377 2.00000
34 -11.3352 2.00000
35 -11.3026 2.00000
36 -11.2648 2.00000
37 -10.5675 2.00000
38 -10.5091 2.00000
39 -10.2828 2.00000
40 -10.1622 2.00000
41 -10.0427 2.00000
42 -9.9099 2.00000
43 -9.8788 2.00000
44 -9.7692 2.00000
45 -9.6621 2.00000
46 -9.6599 2.00000
47 -9.5490 2.00000
48 -9.5249 2.00000
49 -9.4250 2.00000
50 -9.3993 2.00000
51 -9.3136 2.00000
52 -9.2211 2.00000
53 -9.1479 2.00000
54 -9.0732 2.00000
55 -9.0630 2.00000
56 -8.9069 2.00000
57 -8.8353 2.00000
58 -8.6853 2.00000
59 -8.6328 2.00000
60 -8.6196 2.00000
61 -8.4888 2.00000
62 -8.4276 2.00000
63 -8.2075 2.00000
64 -8.1667 2.00000
65 -8.1325 2.00000
66 -8.0502 2.00000
67 -7.9077 2.00000
68 -7.9010 2.00000
69 -7.8669 2.00000
70 -7.7721 2.00000
71 -7.5385 2.00000
72 -7.4597 2.00000
73 -7.4519 2.00000
74 -7.3383 2.00000
75 -7.2054 2.00000
76 -7.1288 2.00000
77 -7.0576 2.00000
78 -7.0156 2.00000
79 -6.8879 2.00000
80 -6.8286 2.00000
81 -6.8018 2.00000
82 -6.7089 2.00000
83 -6.7044 2.00000
84 -6.5367 2.00000
85 -6.1084 2.00000
86 -6.0498 2.00000
87 -5.9188 2.00000
88 -5.8643 2.00001
89 -5.3946 2.06393
90 -5.3776 2.05073
91 -5.3416 1.99110
92 -5.3102 1.89423
93 -0.8351 -0.00000
94 -0.7533 -0.00000
95 -0.3841 -0.00000
96 -0.2943 -0.00000
97 -0.1931 -0.00000
98 -0.1082 -0.00000
99 -0.0365 -0.00000
100 0.0073 -0.00000
101 0.1590 0.00000
102 0.2565 0.00000
103 0.2773 0.00000
104 0.3445 0.00000
105 0.3896 0.00000
106 0.4097 0.00000
107 0.5225 0.00000
108 0.5507 0.00000
109 0.5722 0.00000
110 0.6206 0.00000
111 0.6597 0.00000
112 0.6762 0.00000
113 0.6902 0.00000
114 0.7123 0.00000
115 0.7583 0.00000
116 0.7929 0.00000
117 0.8099 0.00000
118 0.8256 0.00000
119 0.8479 0.00000
120 0.8687 0.00000
121 0.9139 0.00000
122 0.9241 0.00000
123 0.9552 0.00000
124 1.0587 0.00000
125 1.0818 0.00000
126 1.0837 0.00000
127 1.1018 0.00000
128 1.1356 0.00000
129 1.1646 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 8.439 -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 8.439 -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
7.245 -3.069 0.101 0.202 -0.040 0.015 0.031 -0.007
-3.069 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
0.202 -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
-0.007 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 4908.45773 4303.68518 5632.47278 679.13761 -464.77812 1291.86563
Hartree 6874.49787 6436.68889 7891.36977 583.36231 -394.26903 1246.71216
E(xc) -723.89519 -724.27197 -724.05441 0.23870 -0.29340 -0.03705
Local -13773.15026-12729.92806-15492.55296 -1256.00728 837.88649 -2541.48556
n-local -65.30596 -62.35006 -64.29587 -0.21582 -0.16880 -1.78256
augment 10.89728 10.16362 10.05083 -0.34186 1.43442 -0.01210
Kinetic 2746.87040 2742.28023 2723.08690 -5.13804 20.32740 5.77932
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8653811 -10.9694259 -11.1602089 1.0356218 0.1389530 1.0398382
in kB -1.5782125 -1.9527739 -1.9867371 0.1843611 0.0247364 0.1851117
external PRESSURE = -1.8392412 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 -.999E+02 0.296E+02 0.103E+03 -.119E+01 0.137E+01 0.328E+01 -.171E-03 -.647E-05 -.196E-04
0.600E+02 0.183E+03 0.278E+02 -.597E+02 -.180E+03 -.275E+02 -.319E+00 -.304E+01 -.280E+00 -.122E-03 -.122E-03 -.109E-03
0.156E+03 0.112E+03 0.251E+02 -.154E+03 -.109E+03 -.248E+02 -.166E+01 -.259E+01 -.241E+00 -.850E-04 0.264E-04 -.469E-05
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0.615E+02 -.686E+02 -.106E+03 -.586E+02 0.683E+02 0.105E+03 -.292E+01 0.409E+00 0.933E+00 0.480E-03 -.151E-03 0.188E-03
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0.821E+02 -.567E+02 -.104E+03 -.890E+02 0.539E+02 0.122E+03 0.686E+01 0.279E+01 -.177E+02 -.656E-03 0.108E-03 -.312E-03
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0.237E+03 -.228E+03 -.521E+02 -.222E+03 0.261E+03 0.436E+02 -.158E+02 -.332E+02 0.853E+01 -.102E-03 -.324E-04 0.721E-04
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0.353E+01 0.533E+02 -.989E+01 -.380E+01 -.548E+02 0.106E+02 0.287E+00 0.153E+01 -.754E+00 -.139E-03 -.333E-03 -.218E-03
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0.446E+02 0.278E+02 -.719E+02 -.463E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.480E-04 0.436E-05 0.343E-05
0.983E+01 -.738E+02 -.427E+02 -.869E+01 0.787E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.467E-04 0.198E-05 0.213E-05
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0.649E+02 -.599E+02 0.934E+02 -.695E+02 0.639E+02 -.990E+02 0.458E+01 -.398E+01 0.566E+01 -.233E-04 -.425E-05 -.189E-04
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0.979E+01 -.629E+02 -.276E+02 -.984E+01 0.653E+02 0.295E+02 0.507E-01 -.244E+01 -.189E+01 -.534E-04 0.124E-03 0.185E-04
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-.150E+02 0.442E+02 -.327E+02 0.175E+02 -.456E+02 0.339E+02 -.248E+01 0.145E+01 -.122E+01 0.121E-03 -.143E-03 0.604E-04
0.869E+02 -.192E+02 -.263E+02 -.937E+02 0.215E+02 0.251E+02 0.674E+01 -.225E+01 0.116E+01 -.256E-03 0.802E-04 0.192E-04
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0.697E+01 -.548E+02 -.603E+02 -.615E+01 0.580E+02 0.666E+02 -.896E+00 -.309E+01 -.642E+01 0.150E-03 0.123E-03 0.206E-03
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-.381E+02 -.626E+02 0.763E+02 0.412E+02 0.694E+02 -.793E+02 -.305E+01 -.678E+01 0.299E+01 0.645E-04 0.158E-05 -.151E-04
0.119E+02 -.629E+01 -.839E+02 -.120E+02 0.540E+01 0.893E+02 0.126E+00 0.938E+00 -.532E+01 0.880E-04 -.469E-04 0.381E-04
0.333E+02 0.263E+02 0.145E+01 -.363E+02 -.303E+02 -.371E+01 0.293E+01 0.396E+01 0.238E+01 0.185E-03 -.590E-04 0.795E-04
0.388E+02 -.675E+02 -.104E+02 -.410E+02 0.720E+02 0.947E+01 0.225E+01 -.463E+01 0.972E+00 0.979E-04 0.714E-05 0.486E-04
0.106E+02 -.825E+02 0.140E+02 -.108E+02 0.874E+02 -.162E+02 0.169E+00 -.493E+01 0.213E+01 0.239E-04 0.171E-04 0.215E-05
0.358E+01 -.362E+02 -.736E+02 -.334E+01 0.367E+02 0.789E+02 -.230E+00 -.562E+00 -.532E+01 0.282E-04 -.988E-05 0.709E-04
0.614E+02 -.160E+02 -.312E+00 -.662E+02 0.137E+02 -.791E+00 0.475E+01 0.231E+01 0.110E+01 0.804E-05 -.244E-04 0.114E-04
-.357E+02 -.895E+02 0.871E+02 0.377E+02 0.958E+02 -.921E+02 -.200E+01 -.629E+01 0.504E+01 0.221E-04 -.195E-04 -.231E-04
-.379E+02 -.906E+02 -.713E+02 0.382E+02 0.967E+02 0.771E+02 -.334E+00 -.606E+01 -.572E+01 -.514E-05 -.218E-04 0.206E-04
-.479E+02 0.153E+02 0.518E+02 0.487E+02 -.154E+02 -.548E+02 -.727E+00 0.144E+00 0.300E+01 -.471E-04 -.105E-03 0.927E-04
-.727E+02 0.259E+02 -.192E+02 0.751E+02 -.267E+02 0.209E+02 -.243E+01 0.822E+00 -.171E+01 -.132E-03 -.641E-04 -.111E-04
0.361E+02 0.459E+02 0.541E+00 -.387E+02 -.472E+02 0.455E+00 0.264E+01 0.134E+01 -.995E+00 0.218E-03 0.490E-05 0.681E-05
0.547E+01 0.246E+01 0.537E+02 -.601E+01 -.657E+00 -.562E+02 0.540E+00 -.180E+01 0.249E+01 0.147E-03 -.123E-03 0.122E-03
0.338E+02 -.138E+01 -.301E+02 -.362E+02 0.338E+01 0.304E+02 0.231E+01 -.202E+01 -.216E+00 0.238E-03 -.112E-03 0.113E-04
0.170E+02 0.586E+02 -.256E+02 -.181E+02 -.615E+02 0.260E+02 0.110E+01 0.287E+01 -.401E+00 0.165E-03 0.988E-04 -.669E-04
-.294E+02 -.574E+02 -.562E+02 0.307E+02 0.642E+02 0.579E+02 -.128E+01 -.683E+01 -.170E+01 -.335E-04 -.266E-03 -.118E-03
-.767E+02 0.577E+02 -.455E+02 0.822E+02 -.617E+02 0.470E+02 -.562E+01 0.413E+01 -.151E+01 -.193E-03 0.117E-03 -.138E-03
-.712E+02 0.120E+02 0.650E+02 0.763E+02 -.104E+02 -.698E+02 -.516E+01 -.155E+01 0.477E+01 -.268E-03 -.269E-04 0.295E-03
-.359E+02 0.837E+02 -.328E+02 0.378E+02 -.891E+02 0.371E+02 -.195E+01 0.539E+01 -.431E+01 -.106E-03 0.350E-03 -.175E-03
-----------------------------------------------------------------------------------------------
0.369E+02 -.570E+02 -.324E+02 -.242E-12 -.441E-12 0.533E-12 -.369E+02 0.570E+02 0.324E+02 0.347E-02 -.524E-02 0.403E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.47129 10.53523 4.90394 -0.011188 -0.000448 -0.008605
8.03035 7.93131 4.17398 0.002691 -0.008185 0.002569
4.12324 9.11033 3.42299 0.005801 0.003401 -0.000830
19.36204 12.79037 7.28465 0.047885 -0.016753 0.016019
16.50651 11.63926 7.37018 -0.032997 0.085050 -0.048916
17.83684 15.52297 7.28199 0.002269 -0.008516 -0.001071
8.08833 9.79494 4.27678 -0.026117 -0.005035 -0.008382
5.07057 10.70432 3.69005 -0.012968 0.000863 -0.004864
10.82880 10.78262 5.41703 0.002076 -0.015010 0.004428
13.47712 9.48080 5.39756 -0.040383 -0.033232 -0.121584
11.25831 8.43320 7.29011 0.014817 0.032291 0.000570
18.18785 11.51506 6.58513 -0.050482 -0.042326 -0.000236
19.26723 14.51827 6.60990 0.030527 -0.016669 -0.007944
19.06150 8.44743 6.51104 0.030936 0.058603 0.091070
17.11330 6.42170 5.45495 0.043262 0.052233 0.093683
16.95705 7.34053 8.37984 0.029009 0.045179 0.111032
8.46526 10.45226 2.80763 -0.008558 -0.005209 -0.019749
9.28387 10.20538 5.34070 0.002150 0.027118 0.021754
5.80533 11.22536 2.27735 -0.009934 0.011560 -0.009918
4.00870 11.92444 4.09628 -0.025509 -0.006076 0.014053
18.06453 11.67545 4.93857 -0.009554 0.017379 0.079603
18.75346 10.00809 6.92943 0.070945 0.002942 -0.007652
19.14192 14.29615 4.95327 0.010646 0.009430 0.010756
20.69273 15.34590 6.84687 0.020412 0.030471 -0.032849
11.85988 9.51429 6.04329 0.010381 0.012577 -0.058023
10.38604 9.19298 8.57095 0.026277 -0.015408 -0.015902
14.05207 11.11209 5.42862 -0.064177 -0.084778 0.006778
17.70018 7.40973 6.78892 -0.025676 -0.079669 -0.178649
18.01861 7.71727 9.68113 0.063231 0.007742 0.041182
18.16217 5.16762 4.89349 -0.015155 0.013732 0.010614
6.12245 9.96353 5.78116 0.002113 0.000611 0.001746
6.70666 11.55216 5.26566 0.002902 -0.001538 -0.003539
7.70097 10.85987 2.34830 0.005491 -0.005629 -0.000233
7.87494 7.47063 5.16115 -0.000974 0.000768 -0.000543
8.98169 7.55019 3.77217 -0.003475 -0.001108 0.002381
7.22674 7.59096 3.50311 -0.000000 -0.004480 0.000104
3.32741 9.23534 2.67265 0.002213 0.000345 -0.000655
3.65699 8.75695 4.35645 0.000619 0.002712 -0.004702
4.79462 8.31318 3.06936 -0.006306 -0.002006 -0.001656
5.24882 11.68445 1.62814 0.005297 -0.004727 0.010095
3.15669 11.67724 4.48714 0.020403 -0.005042 -0.006255
11.32261 11.17970 4.06992 -0.027207 -0.004083 -0.000267
10.79976 11.95802 6.33685 -0.000688 -0.013612 -0.009332
14.22814 8.46254 6.20811 -0.003076 0.080717 -0.054779
13.56193 9.10865 3.94936 -0.064204 -0.070249 0.064713
10.31775 7.45189 6.68277 -0.032081 -0.038759 0.012520
12.44887 7.75252 7.87369 -0.017117 0.002237 0.001669
9.43891 9.52376 8.40163 -0.007220 0.006912 0.008428
10.86785 9.80358 9.22772 -0.016754 -0.005573 -0.009686
14.82485 11.36233 4.81163 -0.022024 0.032577 -0.029945
14.19094 11.54079 6.34258 -0.077727 0.073008 -0.105686
19.21420 12.81113 8.37799 0.072230 0.021343 0.003934
20.38188 12.41533 7.09991 0.101687 0.058490 0.032354
18.44524 12.51260 4.59653 -0.029027 -0.013162 0.016100
16.49333 11.45576 8.45327 0.106713 0.052318 0.026904
15.91271 10.84926 6.89186 -0.082262 0.005637 0.120334
16.03129 12.61719 7.16152 0.066771 -0.189516 0.074916
17.81425 16.53146 6.84157 0.000408 0.008595 -0.006418
17.89901 15.63404 8.37607 0.006896 -0.001154 -0.001087
16.87371 15.04155 7.05564 0.000500 -0.004090 -0.004202
19.37658 15.04612 4.38438 0.002753 0.005732 -0.017160
20.70265 16.04435 7.51719 0.006981 0.043969 0.029909
19.40545 8.35193 5.06146 0.003819 -0.020234 -0.036758
20.23798 8.04561 7.33594 -0.001744 -0.020871 -0.019361
15.86137 5.78494 5.95071 -0.014448 -0.010998 0.001168
16.86878 7.28176 4.26458 -0.002192 0.010553 -0.014148
15.84395 8.32976 8.48362 -0.001510 -0.010411 -0.001947
16.44369 5.95278 8.55880 -0.007448 -0.023833 -0.005574
18.21087 8.69045 9.91195 -0.010523 -0.081867 -0.018875
18.82850 7.13317 9.88437 -0.065222 0.060945 -0.017524
18.90135 5.39104 4.23159 0.007577 0.000008 -0.012666
18.44889 4.41225 5.51200 -0.002758 -0.007791 -0.003216
-----------------------------------------------------------------------------------
total drift: -0.021838 -0.027477 -0.010586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3659753424 eV
energy without entropy= -383.4163747508 energy(sigma->0) = -383.38277515
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.499 0.013 2.185
5 0.673 1.510 0.017 2.200
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.334 1.962
8 0.672 0.958 0.318 1.948
9 0.678 0.960 0.266 1.903
10 0.680 0.984 0.237 1.901
11 0.679 0.982 0.235 1.896
12 0.667 0.966 0.339 1.972
13 0.672 0.960 0.319 1.952
14 0.674 0.966 0.275 1.915
15 0.679 0.979 0.234 1.893
16 0.680 0.981 0.238 1.898
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 0.004 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.211
27 0.970 2.227 0.014 3.212
28 0.975 2.195 0.006 3.175
29 0.961 2.239 0.014 3.214
30 0.964 2.233 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 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
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 0.161 0.002 0.000 0.163
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 0.160 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 55.78 3.03 91.93
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 704.077
User time (sec): 628.255
System time (sec): 75.822
Elapsed time (sec): 707.226
Maximum memory used (kb): 1303044.
Average memory used (kb): N/A
Minor page faults: 359375
Major page faults: 0
Voluntary context switches: 12066