iterations/neb0_image06_iter70_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 13:09:16
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 0.330- 31 1.10 32 1.10 8 1.85 7 1.87
2 0.270 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.140 0.455 0.231- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.643 0.482- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.560 0.582 0.513- 57 1.09 55 1.09 56 1.11 12 1.86
6 0.593 0.775 0.481- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.271 0.489 0.288- 18 1.65 17 1.65 2 1.86 1 1.87
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.360 0.538 0.364- 42 1.49 43 1.50 18 1.64 25 1.74
10 0.444 0.470 0.347- 44 1.49 45 1.49 25 1.74 27 1.74
11 0.376 0.420 0.489- 46 1.48 47 1.49 26 1.72 25 1.76
12 0.611 0.577 0.444- 22 1.64 21 1.66 5 1.86 4 1.88
13 0.643 0.728 0.436- 24 1.66 23 1.67 4 1.86 6 1.88
14 0.635 0.422 0.431- 64 1.48 63 1.51 22 1.63 28 1.75
15 0.568 0.322 0.361- 65 1.50 66 1.50 28 1.73 30 1.73
16 0.563 0.368 0.556- 67 1.49 68 1.50 29 1.72 28 1.79
17 0.284 0.519 0.189- 33 0.98 7 1.65
18 0.308 0.513 0.362- 9 1.64 7 1.65
19 0.196 0.562 0.156- 40 0.97 8 1.68
20 0.135 0.595 0.279- 41 0.97 8 1.67
21 0.595 0.587 0.338- 54 0.98 12 1.66
22 0.630 0.501 0.459- 14 1.63 12 1.64
23 0.638 0.715 0.326- 61 0.97 13 1.67
24 0.688 0.775 0.450- 62 0.97 13 1.66
25 0.393 0.472 0.401- 10 1.74 9 1.74 11 1.76
26 0.348 0.459 0.574- 49 1.02 48 1.02 11 1.72
27 0.454 0.555 0.330- 51 1.01 50 1.02 10 1.74
28 0.588 0.372 0.448- 15 1.73 14 1.75 16 1.79
29 0.599 0.386 0.643- 69 1.00 70 1.00 16 1.72
30 0.602 0.259 0.322- 72 1.02 71 1.02 15 1.73
31 0.207 0.498 0.389- 1 1.10
32 0.226 0.577 0.353- 1 1.10
33 0.259 0.542 0.159- 17 0.98
34 0.265 0.373 0.349- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.243 0.379 0.238- 2 1.10
37 0.113 0.462 0.182- 3 1.10
38 0.124 0.438 0.294- 3 1.10
39 0.162 0.415 0.208- 3 1.10
40 0.177 0.584 0.112- 19 0.97
41 0.107 0.581 0.305- 20 0.97
42 0.376 0.559 0.273- 9 1.49
43 0.363 0.596 0.426- 9 1.50
44 0.477 0.437 0.405- 10 1.49
45 0.447 0.437 0.258- 10 1.49
46 0.345 0.369 0.454- 11 1.48
47 0.417 0.388 0.528- 11 1.49
48 0.317 0.475 0.564- 26 1.02
49 0.364 0.490 0.619- 26 1.02
50 0.486 0.569 0.314- 27 1.02
51 0.442 0.586 0.377- 27 1.01
52 0.646 0.644 0.555- 4 1.10
53 0.687 0.630 0.474- 4 1.10
54 0.609 0.624 0.307- 21 0.98
55 0.565 0.586 0.585- 5 1.09
56 0.544 0.532 0.501- 5 1.11
57 0.537 0.620 0.490- 5 1.09
58 0.592 0.826 0.451- 6 1.10
59 0.595 0.782 0.553- 6 1.10
60 0.561 0.752 0.466- 6 1.10
61 0.644 0.753 0.286- 23 0.97
62 0.688 0.806 0.499- 24 0.97
63 0.645 0.417 0.333- 14 1.51
64 0.673 0.399 0.485- 14 1.48
65 0.526 0.290 0.393- 15 1.50
66 0.560 0.365 0.280- 15 1.50
67 0.526 0.416 0.565- 16 1.49
68 0.546 0.297 0.567- 16 1.50
69 0.604 0.434 0.658- 29 1.00
70 0.626 0.358 0.656- 29 1.00
71 0.627 0.270 0.277- 30 1.02
72 0.612 0.220 0.361- 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)
0.217699800 0.526248060 0.329852190
0.270149480 0.395663300 0.283101090
0.139793650 0.455039200 0.231445270
0.651746780 0.642997820 0.482486960
0.559940920 0.581619620 0.513353460
0.593075110 0.775464310 0.480522280
0.270802350 0.488714180 0.288042760
0.171069520 0.534956850 0.249650100
0.360279440 0.537958100 0.363544300
0.444338660 0.469964600 0.346732360
0.376359220 0.420024580 0.489196720
0.611272750 0.577120750 0.443936640
0.642519320 0.728259340 0.435724910
0.634782610 0.421992450 0.431422030
0.568368400 0.322484710 0.361320320
0.563394310 0.367533100 0.556264860
0.283886990 0.519149370 0.189026910
0.308349040 0.512851780 0.361598670
0.195582150 0.562330700 0.156082450
0.135311270 0.594945130 0.278549180
0.595396690 0.586805740 0.338475070
0.630101950 0.500799940 0.458570510
0.637848310 0.715420030 0.326058600
0.687919190 0.774538210 0.449568550
0.393135620 0.471573980 0.400559040
0.348394060 0.459300970 0.574494710
0.454180550 0.554637210 0.330264740
0.587727070 0.371962230 0.447659260
0.598997930 0.386029750 0.642685710
0.602494150 0.259266240 0.322002080
0.206547080 0.498011220 0.388903100
0.226278080 0.576964740 0.353435970
0.259237820 0.542195670 0.159323280
0.264824670 0.372549060 0.348717280
0.301809160 0.376514850 0.256339840
0.243476760 0.378718500 0.238127310
0.113226050 0.461513280 0.181513510
0.124212500 0.438003110 0.294021780
0.161863720 0.414641240 0.208209800
0.176894940 0.584431620 0.112445070
0.107303960 0.581270510 0.304521560
0.375960390 0.558557410 0.273376600
0.363097300 0.596181950 0.426166130
0.477484320 0.436600070 0.405441590
0.447148050 0.436532520 0.258205060
0.345094670 0.369000030 0.453721740
0.416784100 0.388079930 0.527701580
0.316632880 0.475430340 0.564344550
0.364230300 0.489574560 0.618683040
0.485899110 0.568815590 0.314116810
0.442387490 0.585934840 0.377379630
0.645517580 0.644038870 0.554986600
0.687093860 0.630261120 0.474243650
0.609159130 0.624315260 0.306785850
0.565246150 0.586461950 0.584932200
0.544398180 0.532197030 0.501156360
0.537055300 0.619962360 0.490122010
0.591859060 0.826005780 0.451265860
0.594773040 0.781912970 0.553317110
0.560752010 0.751963970 0.465793250
0.643503850 0.752823480 0.286423540
0.688034670 0.806198540 0.498691780
0.644567130 0.416603990 0.333264510
0.673320730 0.399275870 0.484889420
0.526360060 0.289802870 0.393276100
0.559788930 0.365056150 0.280455010
0.526037210 0.415970680 0.564557930
0.546077810 0.297450110 0.566650230
0.604399670 0.434182570 0.657995040
0.625821090 0.357723030 0.655906240
0.626991270 0.269934100 0.276812500
0.611610600 0.219989050 0.361395610
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)
0.21769980 0.52624806 0.32985219
0.27014948 0.39566330 0.28310109
0.13979365 0.45503920 0.23144527
0.65174678 0.64299782 0.48248696
0.55994092 0.58161962 0.51335346
0.59307511 0.77546431 0.48052228
0.27080235 0.48871418 0.28804276
0.17106952 0.53495685 0.24965010
0.36027944 0.53795810 0.36354430
0.44433866 0.46996460 0.34673236
0.37635922 0.42002458 0.48919672
0.61127275 0.57712075 0.44393664
0.64251932 0.72825934 0.43572491
0.63478261 0.42199245 0.43142203
0.56836840 0.32248471 0.36132032
0.56339431 0.36753310 0.55626486
0.28388699 0.51914937 0.18902691
0.30834904 0.51285178 0.36159867
0.19558215 0.56233070 0.15608245
0.13531127 0.59494513 0.27854918
0.59539669 0.58680574 0.33847507
0.63010195 0.50079994 0.45857051
0.63784831 0.71542003 0.32605860
0.68791919 0.77453821 0.44956855
0.39313562 0.47157398 0.40055904
0.34839406 0.45930097 0.57449471
0.45418055 0.55463721 0.33026474
0.58772707 0.37196223 0.44765926
0.59899793 0.38602975 0.64268571
0.60249415 0.25926624 0.32200208
0.20654708 0.49801122 0.38890310
0.22627808 0.57696474 0.35343597
0.25923782 0.54219567 0.15932328
0.26482467 0.37254906 0.34871728
0.30180916 0.37651485 0.25633984
0.24347676 0.37871850 0.23812731
0.11322605 0.46151328 0.18151351
0.12421250 0.43800311 0.29402178
0.16186372 0.41464124 0.20820980
0.17689494 0.58443162 0.11244507
0.10730396 0.58127051 0.30452156
0.37596039 0.55855741 0.27337660
0.36309730 0.59618195 0.42616613
0.47748432 0.43660007 0.40544159
0.44714805 0.43653252 0.25820506
0.34509467 0.36900003 0.45372174
0.41678410 0.38807993 0.52770158
0.31663288 0.47543034 0.56434455
0.36423030 0.48957456 0.61868304
0.48589911 0.56881559 0.31411681
0.44238749 0.58593484 0.37737963
0.64551758 0.64403887 0.55498660
0.68709386 0.63026112 0.47424365
0.60915913 0.62431526 0.30678585
0.56524615 0.58646195 0.58493220
0.54439818 0.53219703 0.50115636
0.53705530 0.61996236 0.49012201
0.59185906 0.82600578 0.45126586
0.59477304 0.78191297 0.55331711
0.56075201 0.75196397 0.46579325
0.64350385 0.75282348 0.28642354
0.68803467 0.80619854 0.49869178
0.64456713 0.41660399 0.33326451
0.67332073 0.39927587 0.48488942
0.52636006 0.28980287 0.39327610
0.55978893 0.36505615 0.28045501
0.52603721 0.41597068 0.56455793
0.54607781 0.29745011 0.56665023
0.60439967 0.43418257 0.65799504
0.62582109 0.35772303 0.65590624
0.62699127 0.26993410 0.27681250
0.61161060 0.21998905 0.36139561
position of ions in cartesian coordinates (Angst):
6.53099400 10.52496120 4.94778285
8.10448440 7.91326600 4.24651635
4.19380950 9.10078400 3.47167905
19.55240340 12.85995640 7.23730440
16.79822760 11.63239240 7.70030190
17.79225330 15.50928620 7.20783420
8.12407050 9.77428360 4.32064140
5.13208560 10.69913700 3.74475150
10.80838320 10.75916200 5.45316450
13.33015980 9.39929200 5.20098540
11.29077660 8.40049160 7.33795080
18.33818250 11.54241500 6.65904960
19.27557960 14.56518680 6.53587365
19.04347830 8.43984900 6.47133045
17.05105200 6.44969420 5.41980480
16.90182930 7.35066200 8.34397290
8.51660970 10.38298740 2.83540365
9.25047120 10.25703560 5.42398005
5.86746450 11.24661400 2.34123675
4.05933810 11.89890260 4.17823770
17.86190070 11.73611480 5.07712605
18.90305850 10.01599880 6.87855765
19.13544930 14.30840060 4.89087900
20.63757570 15.49076420 6.74352825
11.79406860 9.43147960 6.00838560
10.45182180 9.18601940 8.61742065
13.62541650 11.09274420 4.95397110
17.63181210 7.43924460 6.71488890
17.96993790 7.72059500 9.64028565
18.07482450 5.18532480 4.83003120
6.19641240 9.96022440 5.83354650
6.78834240 11.53929480 5.30153955
7.77713460 10.84391340 2.38984920
7.94474010 7.45098120 5.23075920
9.05427480 7.53029700 3.84509760
7.30430280 7.57437000 3.57190965
3.39678150 9.23026560 2.72270265
3.72637500 8.76006220 4.41032670
4.85591160 8.29282480 3.12314700
5.30684820 11.68863240 1.68667605
3.21911880 11.62541020 4.56782340
11.27881170 11.17114820 4.10064900
10.89291900 11.92363900 6.39249195
14.32452960 8.73200140 6.08162385
13.41444150 8.73065040 3.87307590
10.35284010 7.38000060 6.80582610
12.50352300 7.76159860 7.91552370
9.49898640 9.50860680 8.46516825
10.92690900 9.79149120 9.28024560
14.57697330 11.37631180 4.71175215
13.27162470 11.71869680 5.66069445
19.36552740 12.88077740 8.32479900
20.61281580 12.60522240 7.11365475
18.27477390 12.48630520 4.60178775
16.95738450 11.72923900 8.77398300
16.33194540 10.64394060 7.51734540
16.11165900 12.39924720 7.35183015
17.75577180 16.52011560 6.76898790
17.84319120 15.63825940 8.29975665
16.82256030 15.03927940 6.98689875
19.30511550 15.05646960 4.29635310
20.64104010 16.12397080 7.48037670
19.33701390 8.33207980 4.99896765
20.19962190 7.98551740 7.27334130
15.79080180 5.79605740 5.89914150
16.79366790 7.30112300 4.20682515
15.78111630 8.31941360 8.46836895
16.38233430 5.94900220 8.49975345
18.13199010 8.68365140 9.86992560
18.77463270 7.15446060 9.83859360
18.80973810 5.39868200 4.15218750
18.34831800 4.39978100 5.42093415
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1426 (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) : 0.1449924E+04 (-0.4424492E+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 = 14793.16286378
-Hartree energ DENC = -20306.12172796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23215276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03852331
eigenvalues EBANDS = -1107.23734256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.92442151 eV
energy without entropy = 1449.88589821 energy(sigma->0) = 1449.91158041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218904E+04 (-0.1142105E+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 = 14793.16286378
-Hartree energ DENC = -20306.12172796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23215276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03339830
eigenvalues EBANDS = -2326.13585592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.02078315 eV
energy without entropy = 230.98738485 energy(sigma->0) = 231.00965038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5951170E+03 (-0.5917265E+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 = 14793.16286378
-Hartree energ DENC = -20306.12172796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23215276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02429509
eigenvalues EBANDS = -2921.24375590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.09622004 eV
energy without entropy = -364.12051513 energy(sigma->0) = -364.10431840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6910188E+02 (-0.6883544E+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 = 14793.16286378
-Hartree energ DENC = -20306.12172796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23215276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01677297
eigenvalues EBANDS = -2990.33811800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.19810427 eV
energy without entropy = -433.21487723 energy(sigma->0) = -433.20369525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1550086E+01 (-0.1547394E+01)
number of electron 183.9999880 magnetization
augmentation part 8.3016009 magnetization
Broyden mixing:
rms(total) = 0.42805E+01 rms(broyden)= 0.42780E+01
rms(prec ) = 0.44407E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -20306.12172796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23215276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01672985
eigenvalues EBANDS = -2991.88816132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.74819071 eV
energy without entropy = -434.76492056 energy(sigma->0) = -434.75376733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4621640E+02 (-0.1504114E+02)
number of electron 183.9999901 magnetization
augmentation part 6.3991712 magnetization
Broyden mixing:
rms(total) = 0.20947E+01 rms(broyden)= 0.20940E+01
rms(prec ) = 0.21332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -20736.12743647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.59140995
PAW double counting = 10156.57895709 -10011.11195568
entropy T*S EENTRO = 0.04458430
eigenvalues EBANDS = -2535.91192213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.53179357 eV
energy without entropy = -388.57637787 energy(sigma->0) = -388.54665500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3484416E+01 (-0.1376532E+01)
number of electron 183.9999904 magnetization
augmentation part 6.1101046 magnetization
Broyden mixing:
rms(total) = 0.10427E+01 rms(broyden)= 0.10425E+01
rms(prec ) = 0.10678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
1.2830 1.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -20879.62787355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.80767528
PAW double counting = 15102.98910180 -14958.24892698
entropy T*S EENTRO = 0.02557546
eigenvalues EBANDS = -2396.39749866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.04737728 eV
energy without entropy = -385.07295274 energy(sigma->0) = -385.05590243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1455282E+01 (-0.2161172E+00)
number of electron 183.9999903 magnetization
augmentation part 6.1984877 magnetization
Broyden mixing:
rms(total) = 0.44292E+00 rms(broyden)= 0.44283E+00
rms(prec ) = 0.46270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
2.2458 1.0720 1.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -20953.13105049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78298419
PAW double counting = 17334.42373064 -17189.90493776
entropy T*S EENTRO = 0.03843224
eigenvalues EBANDS = -2325.20582354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59209535 eV
energy without entropy = -383.63052759 energy(sigma->0) = -383.60490609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5453568E+00 (-0.1867497E+00)
number of electron 183.9999903 magnetization
augmentation part 6.1756981 magnetization
Broyden mixing:
rms(total) = 0.14083E+00 rms(broyden)= 0.14067E+00
rms(prec ) = 0.15971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
2.2890 1.0914 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21035.05594066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86878614
PAW double counting = 19004.01271972 -18859.79224443
entropy T*S EENTRO = 0.02469052
eigenvalues EBANDS = -2246.50931925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04673860 eV
energy without entropy = -383.07142911 energy(sigma->0) = -383.05496877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6538179E-01 (-0.4504631E-01)
number of electron 183.9999903 magnetization
augmentation part 6.1684761 magnetization
Broyden mixing:
rms(total) = 0.86375E-01 rms(broyden)= 0.86297E-01
rms(prec ) = 0.10324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
2.2962 1.1737 0.9508 0.9003 0.9003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21053.36143888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37660322
PAW double counting = 19106.21223714 -18961.96954689
entropy T*S EENTRO = 0.01535781
eigenvalues EBANDS = -2228.65913857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98135680 eV
energy without entropy = -382.99671461 energy(sigma->0) = -382.98647607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3513402E-01 (-0.6280967E-02)
number of electron 183.9999903 magnetization
augmentation part 6.1633104 magnetization
Broyden mixing:
rms(total) = 0.64322E-01 rms(broyden)= 0.64277E-01
rms(prec ) = 0.80422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
2.2364 1.3420 0.9544 0.9544 1.0883 1.0883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21067.04398400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66603199
PAW double counting = 19132.04219664 -18987.76450050
entropy T*S EENTRO = 0.02817079
eigenvalues EBANDS = -2215.27870708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94622278 eV
energy without entropy = -382.97439357 energy(sigma->0) = -382.95561305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.1217008E-01 (-0.2145840E-01)
number of electron 183.9999903 magnetization
augmentation part 6.1580772 magnetization
Broyden mixing:
rms(total) = 0.94072E-01 rms(broyden)= 0.93916E-01
rms(prec ) = 0.10774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
2.1334 2.1334 1.1026 1.1026 0.7298 0.7073 0.7073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21082.88022660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92850987
PAW double counting = 19106.86772295 -18962.54189250
entropy T*S EENTRO = 0.02932672
eigenvalues EBANDS = -2199.74206253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93405270 eV
energy without entropy = -382.96337942 energy(sigma->0) = -382.94382827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2645001E-01 (-0.1642749E-01)
number of electron 183.9999903 magnetization
augmentation part 6.1615584 magnetization
Broyden mixing:
rms(total) = 0.37799E-01 rms(broyden)= 0.37497E-01
rms(prec ) = 0.48933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
2.3737 2.3737 1.1119 1.1119 0.8677 0.8524 0.8524 0.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21096.21750379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12449750
PAW double counting = 19087.67832016 -18943.30917452
entropy T*S EENTRO = 0.03952696
eigenvalues EBANDS = -2186.62783838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90760269 eV
energy without entropy = -382.94712965 energy(sigma->0) = -382.92077835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1542470E-02 (-0.1977618E-02)
number of electron 183.9999903 magnetization
augmentation part 6.1592130 magnetization
Broyden mixing:
rms(total) = 0.42914E-01 rms(broyden)= 0.42881E-01
rms(prec ) = 0.51036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
2.5738 2.5738 1.1338 1.1338 1.0255 1.0255 0.9021 0.5600 0.5600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21109.42593470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34074822
PAW double counting = 19090.96679055 -18946.57749158
entropy T*S EENTRO = 0.04059384
eigenvalues EBANDS = -2173.65533593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90606022 eV
energy without entropy = -382.94665406 energy(sigma->0) = -382.91959150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1557798E-02 (-0.7067095E-03)
number of electron 183.9999903 magnetization
augmentation part 6.1566204 magnetization
Broyden mixing:
rms(total) = 0.31891E-01 rms(broyden)= 0.31889E-01
rms(prec ) = 0.38059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
3.2540 2.5183 1.2780 1.2780 0.9806 0.9806 0.8951 0.7916 0.7916 0.5096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21121.11715024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48730669
PAW double counting = 19078.00224238 -18933.59971394
entropy T*S EENTRO = 0.03999860
eigenvalues EBANDS = -2162.12487089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90761802 eV
energy without entropy = -382.94761662 energy(sigma->0) = -382.92095089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7026718E-02 (-0.1764569E-02)
number of electron 183.9999903 magnetization
augmentation part 6.1543838 magnetization
Broyden mixing:
rms(total) = 0.27201E-01 rms(broyden)= 0.27027E-01
rms(prec ) = 0.31579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
3.6638 2.5408 1.3946 1.3946 1.0294 1.0294 1.1557 0.9561 0.7095 0.7095
0.4799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21131.84106551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58885323
PAW double counting = 19056.82632670 -18912.40833099
entropy T*S EENTRO = 0.03638058
eigenvalues EBANDS = -2151.52137813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91464474 eV
energy without entropy = -382.95102532 energy(sigma->0) = -382.92677160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1098453E-01 (-0.7073552E-03)
number of electron 183.9999903 magnetization
augmentation part 6.1554760 magnetization
Broyden mixing:
rms(total) = 0.83506E-02 rms(broyden)= 0.82986E-02
rms(prec ) = 0.10874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
4.0901 2.4859 1.8124 1.1072 1.1072 1.1338 1.1338 1.0278 0.7294 0.7294
0.7774 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21139.66992872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63310839
PAW double counting = 19043.92566690 -18899.50463065
entropy T*S EENTRO = 0.03792313
eigenvalues EBANDS = -2143.75233770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92562927 eV
energy without entropy = -382.96355240 energy(sigma->0) = -382.93827031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5899019E-02 (-0.1068626E-03)
number of electron 183.9999903 magnetization
augmentation part 6.1553126 magnetization
Broyden mixing:
rms(total) = 0.69167E-02 rms(broyden)= 0.69152E-02
rms(prec ) = 0.87297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
4.7059 2.4492 1.9228 1.2940 1.2940 1.2206 0.9957 0.9957 0.9337 0.9337
0.7191 0.7191 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21143.08552488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65550356
PAW double counting = 19045.11174342 -18900.69018156
entropy T*S EENTRO = 0.03766441
eigenvalues EBANDS = -2140.36530262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93152829 eV
energy without entropy = -382.96919270 energy(sigma->0) = -382.94408309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7930434E-02 (-0.7301583E-04)
number of electron 183.9999903 magnetization
augmentation part 6.1550518 magnetization
Broyden mixing:
rms(total) = 0.34235E-02 rms(broyden)= 0.34138E-02
rms(prec ) = 0.48125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5652
6.0588 2.8131 2.4392 1.3629 1.3629 1.2309 1.0160 1.0160 0.9476 0.9476
0.7262 0.7262 0.7888 0.4768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21146.48179552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66713660
PAW double counting = 19049.90416866 -18905.48125672
entropy T*S EENTRO = 0.03797356
eigenvalues EBANDS = -2136.99025468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93945872 eV
energy without entropy = -382.97743228 energy(sigma->0) = -382.95211657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6637396E-02 (-0.4232048E-04)
number of electron 183.9999903 magnetization
augmentation part 6.1548220 magnetization
Broyden mixing:
rms(total) = 0.47944E-02 rms(broyden)= 0.47892E-02
rms(prec ) = 0.55335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
6.3155 2.8689 2.4700 1.4219 1.4219 1.0842 1.0842 1.1629 0.9045 0.9045
0.9513 0.8714 0.7138 0.7138 0.4775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21148.72453072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66852318
PAW double counting = 19053.56087628 -18909.13839405
entropy T*S EENTRO = 0.03784446
eigenvalues EBANDS = -2134.75498464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94609612 eV
energy without entropy = -382.98394058 energy(sigma->0) = -382.95871094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2986625E-02 (-0.1829973E-04)
number of electron 183.9999903 magnetization
augmentation part 6.1550258 magnetization
Broyden mixing:
rms(total) = 0.37622E-02 rms(broyden)= 0.37618E-02
rms(prec ) = 0.43520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
6.7350 3.1264 2.4290 1.4490 1.4490 1.1905 1.1905 0.9639 0.9639 1.0995
0.9855 0.9855 0.7198 0.7198 0.8132 0.4772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21149.13667222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66458400
PAW double counting = 19054.62152320 -18910.19872536
entropy T*S EENTRO = 0.03776150
eigenvalues EBANDS = -2134.34212325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94908274 eV
energy without entropy = -382.98684424 energy(sigma->0) = -382.96166991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2683920E-02 (-0.1321045E-04)
number of electron 183.9999903 magnetization
augmentation part 6.1547889 magnetization
Broyden mixing:
rms(total) = 0.12636E-02 rms(broyden)= 0.12508E-02
rms(prec ) = 0.16520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6423
7.2811 3.4350 2.2921 2.2921 1.4142 1.4142 1.0409 1.0409 1.1119 1.1119
0.9212 0.9212 0.7193 0.7193 0.9125 0.8143 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21149.49552173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66047178
PAW double counting = 19056.11417331 -18911.69151898
entropy T*S EENTRO = 0.03742239
eigenvalues EBANDS = -2133.98136280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95176666 eV
energy without entropy = -382.98918905 energy(sigma->0) = -382.96424079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2268906E-02 (-0.1181182E-04)
number of electron 183.9999903 magnetization
augmentation part 6.1548314 magnetization
Broyden mixing:
rms(total) = 0.11333E-02 rms(broyden)= 0.11285E-02
rms(prec ) = 0.13318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
7.8398 4.1553 2.4831 2.4831 1.3639 1.3639 1.1389 1.1389 1.2030 0.7207
0.7207 0.9880 0.9880 0.9644 0.9644 0.9037 0.8132 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21149.73657165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65533607
PAW double counting = 19056.34372024 -18911.92032863
entropy T*S EENTRO = 0.03725949
eigenvalues EBANDS = -2133.73802046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95403557 eV
energy without entropy = -382.99129506 energy(sigma->0) = -382.96645540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1039279E-02 (-0.5293966E-05)
number of electron 183.9999903 magnetization
augmentation part 6.1547187 magnetization
Broyden mixing:
rms(total) = 0.17478E-02 rms(broyden)= 0.17462E-02
rms(prec ) = 0.19372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7089
8.0787 4.4673 2.5358 2.5358 1.3358 1.3358 1.0946 1.0946 1.2109 1.2109
1.1822 0.7190 0.7190 0.8944 0.8944 0.9489 0.9489 0.7855 0.4772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21149.85789795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65423850
PAW double counting = 19056.98748396 -18912.56446126
entropy T*S EENTRO = 0.03711860
eigenvalues EBANDS = -2133.61612608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95507485 eV
energy without entropy = -382.99219344 energy(sigma->0) = -382.96744771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4119478E-03 (-0.1304118E-05)
number of electron 183.9999903 magnetization
augmentation part 6.1547178 magnetization
Broyden mixing:
rms(total) = 0.77602E-03 rms(broyden)= 0.77461E-03
rms(prec ) = 0.87239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7440
8.3001 4.8226 2.6106 2.6106 1.6007 1.6007 1.1312 1.1312 1.3181 1.3181
0.7194 0.7194 0.9613 0.9613 1.0557 0.9383 0.9383 0.8329 0.8329 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21149.89564784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65381415
PAW double counting = 19056.60124390 -18912.17835068
entropy T*S EENTRO = 0.03716287
eigenvalues EBANDS = -2133.57827857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95548679 eV
energy without entropy = -382.99264967 energy(sigma->0) = -382.96787442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2446340E-03 (-0.1360841E-05)
number of electron 183.9999903 magnetization
augmentation part 6.1547545 magnetization
Broyden mixing:
rms(total) = 0.34583E-03 rms(broyden)= 0.34105E-03
rms(prec ) = 0.40086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
8.2899 5.2900 2.7884 2.5604 1.6576 1.6576 1.2131 1.2131 1.1026 1.1026
1.1683 1.1683 1.0738 1.0738 0.4773 0.7194 0.7194 0.8960 0.8960 0.9222
0.8060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21149.91265653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65350181
PAW double counting = 19056.50622290 -18912.08331547
entropy T*S EENTRO = 0.03723298
eigenvalues EBANDS = -2133.56128649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95573143 eV
energy without entropy = -382.99296441 energy(sigma->0) = -382.96814242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1319066E-03 (-0.4555607E-06)
number of electron 183.9999903 magnetization
augmentation part 6.1547706 magnetization
Broyden mixing:
rms(total) = 0.26202E-03 rms(broyden)= 0.26183E-03
rms(prec ) = 0.29949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7557
8.4753 5.3691 2.8800 2.5874 1.6910 1.6910 1.4038 1.4038 1.1397 1.1397
1.2233 1.2233 1.0538 1.0538 0.7194 0.7194 0.9077 0.9077 0.4773 0.8779
0.8779 0.8036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21149.91623744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65337252
PAW double counting = 19056.37831126 -18911.95545151
entropy T*S EENTRO = 0.03724524
eigenvalues EBANDS = -2133.55767279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95586333 eV
energy without entropy = -382.99310858 energy(sigma->0) = -382.96827842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5194468E-04 (-0.1770475E-06)
number of electron 183.9999903 magnetization
augmentation part 6.1547739 magnetization
Broyden mixing:
rms(total) = 0.42924E-03 rms(broyden)= 0.42891E-03
rms(prec ) = 0.47863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8015
8.5327 5.8789 3.3908 2.5533 2.1714 1.6971 1.6971 1.4306 1.2226 1.2226
1.0877 1.0877 1.1008 1.1008 0.4773 0.7193 0.7193 0.8923 0.8923 0.9363
0.9363 0.8754 0.8131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21149.92914113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65339705
PAW double counting = 19056.26495721 -18911.84212699
entropy T*S EENTRO = 0.03726273
eigenvalues EBANDS = -2133.54483352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95591528 eV
energy without entropy = -382.99317801 energy(sigma->0) = -382.96833619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6184379E-04 (-0.2686621E-06)
number of electron 183.9999903 magnetization
augmentation part 6.1547543 magnetization
Broyden mixing:
rms(total) = 0.15640E-03 rms(broyden)= 0.15563E-03
rms(prec ) = 0.17251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7954
8.6320 6.1343 3.5322 2.6555 2.4241 1.6888 1.6888 1.2578 1.2578 1.0622
1.0622 1.2155 1.2155 0.4773 0.7193 0.7193 1.0289 1.0289 0.8925 0.8925
0.9705 0.8673 0.8673 0.7989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21149.93999366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65343333
PAW double counting = 19056.17403114 -18911.75120273
entropy T*S EENTRO = 0.03723599
eigenvalues EBANDS = -2133.53405057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95597712 eV
energy without entropy = -382.99321311 energy(sigma->0) = -382.96838912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1482298E-04 (-0.8921585E-07)
number of electron 183.9999903 magnetization
augmentation part 6.1547458 magnetization
Broyden mixing:
rms(total) = 0.12790E-03 rms(broyden)= 0.12709E-03
rms(prec ) = 0.14067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7980
8.7139 6.2505 3.6777 2.5553 2.5553 1.6498 1.6498 1.4023 1.4023 1.1511
1.1511 1.2034 1.2034 1.1030 1.1030 0.4773 0.7193 0.7193 0.9845 0.9845
0.8645 0.8645 0.8747 0.8747 0.8152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21149.94401174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65338104
PAW double counting = 19056.22176532 -18911.79892929
entropy T*S EENTRO = 0.03722156
eigenvalues EBANDS = -2133.52998822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95599195 eV
energy without entropy = -382.99321351 energy(sigma->0) = -382.96839913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1172253E-04 (-0.6743964E-07)
number of electron 183.9999903 magnetization
augmentation part 6.1547552 magnetization
Broyden mixing:
rms(total) = 0.11018E-03 rms(broyden)= 0.11013E-03
rms(prec ) = 0.11929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8080
8.8315 6.4594 3.9463 2.5955 2.5955 1.5565 1.5565 1.7243 1.7243 1.1729
1.1729 1.0973 1.0973 0.4773 0.7193 0.7193 1.0079 1.0079 1.1336 1.1336
0.8861 0.8861 0.8948 0.8948 0.9130 0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21149.94813516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65339103
PAW double counting = 19056.28410541 -18911.86124259
entropy T*S EENTRO = 0.03722625
eigenvalues EBANDS = -2133.52591798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95600367 eV
energy without entropy = -382.99322992 energy(sigma->0) = -382.96841242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8095491E-05 (-0.2677646E-07)
number of electron 183.9999903 magnetization
augmentation part 6.1547552 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.16286378
-Hartree energ DENC = -21149.95078947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65337101
PAW double counting = 19056.28841507 -18911.86555358
entropy T*S EENTRO = 0.03722372
eigenvalues EBANDS = -2133.52324789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95601176 eV
energy without entropy = -382.99323548 energy(sigma->0) = -382.96841967
--------------------------------------------------------------------------------------------------------
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 -57.5027 2 -57.4036 3 -57.9414 4 -57.7166 5 -57.4152
6 -58.0201 7 -92.9937 8 -93.4577 9 -92.9747 10 -92.7838
11 -92.7161 12 -93.2116 13 -93.6046 14 -93.1661 15 -92.7114
16 -92.9686 17 -79.3730 18 -79.6707 19 -80.4013 20 -80.2028
21 -79.6243 22 -79.9180 23 -80.4831 24 -80.2985 25 -71.8703
26 -72.1429 27 -72.2044 28 -71.9873 29 -72.4933 30 -72.1094
31 -41.6799 32 -41.5681 33 -43.4429 34 -41.2044 35 -41.1689
36 -41.2721 37 -41.7334 38 -41.7743 39 -41.7004 40 -44.7446
41 -44.6948 42 -39.6223 43 -39.8292 44 -39.7292 45 -39.8053
46 -39.6419 47 -39.7962 48 -42.8534 49 -42.8910 50 -42.7960
51 -43.1178 52 -41.8459 53 -41.7554 54 -43.6835 55 -41.4387
56 -41.1851 57 -41.4021 58 -41.7917 59 -41.8285 60 -41.7484
61 -44.8109 62 -44.7202 63 -39.8003 64 -39.9199 65 -39.7150
66 -39.6038 67 -39.8885 68 -39.8609 69 -43.3378 70 -43.3360
71 -42.7978 72 -42.8395
E-fermi : -5.0557 XC(G=0): -1.0271 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0604 2.00000
2 -24.9792 2.00000
3 -24.5217 2.00000
4 -24.4372 2.00000
5 -24.2539 2.00000
6 -24.0863 2.00000
7 -23.7568 2.00000
8 -23.5611 2.00000
9 -20.7427 2.00000
10 -20.6413 2.00000
11 -20.2869 2.00000
12 -20.2556 2.00000
13 -19.5670 2.00000
14 -19.4450 2.00000
15 -17.3034 2.00000
16 -17.2083 2.00000
17 -16.8333 2.00000
18 -16.6874 2.00000
19 -16.3699 2.00000
20 -16.2716 2.00000
21 -13.7608 2.00000
22 -13.5688 2.00000
23 -13.4590 2.00000
24 -13.1728 2.00000
25 -12.8430 2.00000
26 -12.8107 2.00000
27 -12.5506 2.00000
28 -12.4710 2.00000
29 -12.3006 2.00000
30 -12.1627 2.00000
31 -11.7951 2.00000
32 -11.7189 2.00000
33 -11.5994 2.00000
34 -11.3500 2.00000
35 -11.2598 2.00000
36 -11.2356 2.00000
37 -10.5822 2.00000
38 -10.4145 2.00000
39 -10.2962 2.00000
40 -10.1564 2.00000
41 -10.0200 2.00000
42 -9.9099 2.00000
43 -9.8296 2.00000
44 -9.7562 2.00000
45 -9.6644 2.00000
46 -9.6075 2.00000
47 -9.5408 2.00000
48 -9.4900 2.00000
49 -9.3920 2.00000
50 -9.3066 2.00000
51 -9.2665 2.00000
52 -9.2221 2.00000
53 -9.0981 2.00000
54 -9.0630 2.00000
55 -9.0496 2.00000
56 -8.9214 2.00000
57 -8.8263 2.00000
58 -8.7377 2.00000
59 -8.6831 2.00000
60 -8.6181 2.00000
61 -8.4927 2.00000
62 -8.3581 2.00000
63 -8.2215 2.00000
64 -8.1892 2.00000
65 -8.1403 2.00000
66 -8.0628 2.00000
67 -7.9654 2.00000
68 -7.8878 2.00000
69 -7.8791 2.00000
70 -7.7637 2.00000
71 -7.6067 2.00000
72 -7.5465 2.00000
73 -7.4885 2.00000
74 -7.3598 2.00000
75 -7.2362 2.00000
76 -7.1914 2.00000
77 -7.0296 2.00000
78 -7.0046 2.00000
79 -6.9058 2.00000
80 -6.8215 2.00000
81 -6.7872 2.00000
82 -6.6961 2.00000
83 -6.6224 2.00000
84 -6.5407 2.00000
85 -6.1401 2.00000
86 -6.0415 2.00000
87 -5.9351 2.00000
88 -5.6660 2.00014
89 -5.6053 2.00071
90 -5.3534 2.05628
91 -5.2453 2.03772
92 -5.1916 1.90515
93 -0.8419 -0.00000
94 -0.7387 -0.00000
95 -0.4192 -0.00000
96 -0.2865 -0.00000
97 -0.1940 -0.00000
98 -0.1292 -0.00000
99 -0.0629 -0.00000
100 -0.0172 -0.00000
101 0.1642 -0.00000
102 0.2124 -0.00000
103 0.2445 -0.00000
104 0.3350 0.00000
105 0.3780 0.00000
106 0.4099 0.00000
107 0.5037 0.00000
108 0.5180 0.00000
109 0.5487 0.00000
110 0.5994 0.00000
111 0.6122 0.00000
112 0.6814 0.00000
113 0.6970 0.00000
114 0.7062 0.00000
115 0.7569 0.00000
116 0.7954 0.00000
117 0.8141 0.00000
118 0.8215 0.00000
119 0.8563 0.00000
120 0.8817 0.00000
121 0.9025 0.00000
122 0.9190 0.00000
123 0.9772 0.00000
124 1.0230 0.00000
125 1.0521 0.00000
126 1.0874 0.00000
127 1.0949 0.00000
128 1.1149 0.00000
129 1.1502 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.992 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.312 0.001 -0.003 8.436 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.002
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.002 8.424
-0.004 -0.005 8.436 -0.003 0.005 -18.642 0.005 -0.010
-0.010 -0.013 -0.003 8.432 -0.002 0.005 -18.634 0.003
0.003 0.004 0.005 -0.002 8.424 -0.010 0.003 -18.619
total augmentation occupancy for first ion, spin component: 1
7.338 -3.122 0.093 0.193 -0.019 0.014 0.030 -0.003
-3.122 1.356 -0.071 -0.153 0.026 -0.008 -0.017 0.002
0.093 -0.071 1.593 -0.002 -0.008 0.138 -0.003 0.005
0.193 -0.153 -0.002 1.593 0.005 -0.003 0.132 -0.002
-0.019 0.026 -0.008 0.005 1.622 0.005 -0.002 0.126
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.132 -0.002 -0.001 0.011 -0.000
-0.003 0.002 0.005 -0.002 0.126 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 4744.61939 4338.85803 5709.67289 588.98836 -491.86166 1206.23980
Hartree 6722.68161 6449.91363 7977.36875 532.46267 -423.37384 1180.43141
E(xc) -724.15011 -724.57475 -724.53591 0.13662 -0.34713 -0.23077
Local -13449.28959-12776.36783-15664.90263 -1122.39310 895.02431 -2392.34518
n-local -65.78473 -62.15293 -64.87360 -1.38012 1.49103 -0.62580
augment 10.81883 10.25982 10.01409 -0.15483 1.37715 -0.05484
Kinetic 2743.55676 2741.70298 2733.07614 2.22591 18.11987 7.77024
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7851003 -9.5983056 -11.4175417 -0.1144921 0.4297292 1.1848531
in kB -0.8518421 -1.7086875 -2.0325474 -0.0203818 0.0765003 0.2109272
external PRESSURE = -1.5310257 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
-----------------------------------------------------------------------------------------------
0.107E+03 -.316E+02 -.106E+03 -.106E+03 0.303E+02 0.102E+03 -.116E+01 0.132E+01 0.320E+01 -.201E-03 -.802E-05 0.854E-04
0.611E+02 0.186E+03 0.257E+02 -.607E+02 -.183E+03 -.253E+02 -.447E+00 -.300E+01 -.401E+00 -.110E-03 -.186E-03 -.306E-04
0.157E+03 0.113E+03 0.271E+02 -.155E+03 -.110E+03 -.270E+02 -.180E+01 -.256E+01 -.173E+00 -.128E-03 -.239E-04 0.341E-05
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0.657E+02 -.617E+02 -.121E+03 -.629E+02 0.618E+02 0.119E+03 -.281E+01 -.875E+00 0.132E+01 0.313E-03 -.873E-04 0.200E-03
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0.866E+02 -.188E+02 -.280E+02 -.934E+02 0.210E+02 0.270E+02 0.677E+01 -.220E+01 0.103E+01 -.650E-04 0.217E-05 0.460E-04
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0.160E+01 -.181E+02 -.856E+02 -.777E+00 0.187E+02 0.913E+02 -.741E+00 -.472E+00 -.544E+01 0.452E-04 -.202E-04 0.407E-04
0.372E+02 0.329E+02 -.159E+02 -.397E+02 -.374E+02 0.152E+02 0.223E+01 0.471E+01 0.858E+00 0.108E-03 -.696E-04 0.614E-04
0.511E+02 -.551E+02 -.567E+01 -.549E+02 0.593E+02 0.384E+01 0.355E+01 -.389E+01 0.181E+01 0.796E-04 0.161E-04 0.649E-04
0.126E+02 -.818E+02 0.143E+02 -.128E+02 0.867E+02 -.164E+02 0.247E+00 -.491E+01 0.210E+01 0.203E-04 -.324E-04 0.262E-04
0.499E+01 -.365E+02 -.729E+02 -.477E+01 0.371E+02 0.783E+02 -.166E+00 -.652E+00 -.532E+01 0.206E-04 -.685E-05 0.138E-04
0.625E+02 -.146E+02 0.536E+00 -.673E+02 0.122E+02 -.165E+01 0.480E+01 0.225E+01 0.107E+01 0.539E-04 0.104E-04 0.240E-04
-.289E+02 -.878E+02 0.896E+02 0.303E+02 0.940E+02 -.948E+02 -.145E+01 -.625E+01 0.526E+01 0.224E-04 -.413E-04 -.163E-04
-.363E+02 -.855E+02 -.765E+02 0.366E+02 0.909E+02 0.826E+02 -.269E+00 -.543E+01 -.618E+01 0.990E-05 -.905E-04 -.678E-04
-.457E+02 0.148E+02 0.527E+02 0.463E+02 -.150E+02 -.555E+02 -.585E+00 0.168E+00 0.295E+01 -.273E-04 -.141E-03 0.337E-04
-.719E+02 0.285E+02 -.186E+02 0.745E+02 -.296E+02 0.204E+02 -.248E+01 0.935E+00 -.171E+01 -.680E-04 -.821E-04 -.526E-04
0.357E+02 0.453E+02 0.548E+00 -.382E+02 -.466E+02 0.405E+00 0.259E+01 0.135E+01 -.906E+00 0.232E-03 -.591E-04 -.424E-04
0.537E+01 0.161E+01 0.531E+02 -.588E+01 0.277E-03 -.554E+02 0.542E+00 -.169E+01 0.244E+01 0.176E-03 -.196E-03 0.846E-04
0.343E+02 -.190E+01 -.290E+02 -.367E+02 0.398E+01 0.293E+02 0.240E+01 -.200E+01 -.260E+00 0.125E-03 -.861E-04 -.154E-04
0.167E+02 0.581E+02 -.248E+02 -.177E+02 -.607E+02 0.251E+02 0.110E+01 0.281E+01 -.325E+00 0.968E-04 0.267E-05 -.107E-03
-.273E+02 -.580E+02 -.565E+02 0.286E+02 0.658E+02 0.585E+02 -.114E+01 -.723E+01 -.179E+01 0.259E-04 -.237E-04 -.523E-04
-.779E+02 0.580E+02 -.455E+02 0.844E+02 -.626E+02 0.472E+02 -.598E+01 0.429E+01 -.156E+01 0.233E-04 -.346E-04 -.866E-04
-.699E+02 0.124E+02 0.657E+02 0.747E+02 -.110E+02 -.703E+02 -.500E+01 -.145E+01 0.477E+01 -.389E-03 -.794E-04 0.390E-03
-.343E+02 0.849E+02 -.306E+02 0.361E+02 -.904E+02 0.346E+02 -.183E+01 0.552E+01 -.406E+01 -.151E-03 0.469E-03 -.293E-03
-----------------------------------------------------------------------------------------------
0.334E+02 -.509E+02 -.306E+02 -.206E-12 -.142E-13 -.639E-13 -.334E+02 0.509E+02 0.306E+02 0.248E-02 -.728E-02 0.713E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.53099 10.52496 4.94778 -0.234851 0.039295 -0.033739
8.10448 7.91327 4.24652 -0.051409 -0.052882 -0.024107
4.19381 9.10078 3.47168 -0.027666 0.004485 -0.010151
19.55240 12.85996 7.23730 -0.333003 -0.147149 0.060202
16.79823 11.63239 7.70030 -0.011241 -0.694778 -0.343534
17.79225 15.50929 7.20783 0.003006 0.035488 -0.001923
8.12407 9.77428 4.32064 0.011830 -0.005681 0.035453
5.13209 10.69914 3.74475 -0.026647 -0.009683 -0.018000
10.80838 10.75916 5.45316 -0.091101 -0.097207 -0.118090
13.33016 9.39929 5.20099 0.103437 0.284532 0.357085
11.29078 8.40049 7.33795 -0.042303 0.088883 -0.097466
18.33818 11.54241 6.65905 -0.344085 0.230530 -0.055269
19.27558 14.56519 6.53587 -0.113154 -0.037966 0.052124
19.04348 8.43985 6.47133 -0.062392 -0.326007 -0.539786
17.05105 6.44969 5.41980 -0.247605 -0.316608 -0.763591
16.90183 7.35066 8.34397 -0.019222 -0.323108 -0.540127
8.51661 10.38299 2.83540 0.007946 0.008968 0.008349
9.25047 10.25704 5.42398 -0.108635 0.005174 0.096662
5.86746 11.24661 2.34124 0.004364 -0.046261 0.072783
4.05934 11.89890 4.17824 0.108878 0.060193 -0.090842
17.86190 11.73611 5.07713 0.232694 0.017238 0.030991
18.90306 10.01600 6.87856 0.100206 0.195968 0.109280
19.13545 14.30840 4.89088 0.041183 -0.009204 -0.086421
20.63758 15.49076 6.74353 0.144929 0.269803 0.087742
11.79407 9.43148 6.00839 0.111667 -0.065396 -0.112576
10.45182 9.18602 8.61742 -0.108457 0.030251 -0.014635
13.62542 11.09274 4.95397 0.984340 -0.216468 -0.352855
17.63181 7.43924 6.71489 0.189275 0.536654 1.107322
17.96994 7.72059 9.64029 -0.511260 -0.207595 -0.311821
18.07482 5.18532 4.83003 0.149486 -0.001587 -0.020063
6.19641 9.96022 5.83355 -0.034751 -0.007814 0.014190
6.78834 11.53929 5.30154 0.002977 -0.017861 -0.011192
7.77713 10.84391 2.38985 -0.038973 0.016892 -0.034500
7.94474 7.45098 5.23076 -0.006327 0.009607 0.033954
9.05427 7.53030 3.84510 0.026187 0.024848 -0.002510
7.30430 7.57437 3.57191 -0.022579 -0.058675 -0.019532
3.39678 9.23027 2.72270 0.001430 -0.026724 0.008877
3.72637 8.76006 4.41033 -0.004934 -0.006364 -0.031354
4.85591 8.29282 3.12315 -0.006496 0.042127 0.003788
5.30685 11.68863 1.68668 -0.050858 0.042339 -0.059323
3.21912 11.62541 4.56782 -0.165431 -0.033161 0.069501
11.27881 11.17115 4.10065 -0.257357 -0.033323 0.045376
10.89292 11.92364 6.39249 -0.013947 -0.038120 -0.007329
14.32453 8.73200 6.08162 0.117134 -0.196590 0.125916
13.41444 8.73065 3.87308 -0.153721 -0.053596 -0.090051
10.35284 7.38000 6.80583 -0.085929 -0.116798 0.002605
12.50352 7.76160 7.91552 0.089617 0.003947 -0.045019
9.49899 9.50861 8.46517 -0.015984 -0.016944 -0.000078
10.92691 9.79149 9.28025 0.080212 0.015098 0.009205
14.57697 11.37631 4.71175 -0.035550 0.079551 -0.175414
13.27162 11.71870 5.66069 -0.039034 0.317896 0.444293
19.36553 12.88078 8.32480 0.110045 0.133857 0.070642
20.61282 12.60522 7.11365 0.082123 -0.080117 -0.184141
18.27477 12.48631 4.60179 -0.019363 -0.015281 0.110785
16.95738 11.72924 8.77398 0.084445 0.063175 0.266359
16.33195 10.64394 7.51735 -0.232302 0.228553 0.158553
16.11166 12.39925 7.35183 -0.267771 0.303304 -0.027761
17.75577 16.52012 6.76899 0.056214 -0.018745 -0.028482
17.84319 15.63826 8.29976 0.048686 -0.034881 0.044245
16.82256 15.03928 6.98690 0.069867 -0.128582 -0.040749
19.30512 15.05647 4.29635 -0.009751 0.005747 0.027043
20.64104 16.12397 7.48038 0.017972 -0.045417 -0.107625
19.33701 8.33208 4.99897 0.047374 -0.012408 0.160692
20.19962 7.98552 7.27334 0.135888 -0.195189 0.103770
15.79080 5.79606 5.89914 0.098899 0.100054 0.047211
16.79367 7.30112 4.20683 0.030938 -0.087400 0.190642
15.78112 8.31941 8.46837 -0.024470 0.079538 -0.000591
16.38233 5.94900 8.49975 0.116226 0.167336 0.011922
18.13199 8.68365 9.86993 0.131262 0.578177 0.212835
18.77463 7.15446 9.83859 0.482394 -0.318589 0.126347
18.80974 5.39868 4.15219 -0.160393 -0.024805 0.159680
18.34832 4.39978 5.42093 -0.044180 0.105450 -0.065773
-----------------------------------------------------------------------------------
total drift: 0.011020 -0.021837 0.007202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9560117632 eV
energy without entropy= -382.9932354796 energy(sigma->0) = -382.96841967
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.500 0.013 2.186
2 0.672 1.507 0.017 2.197
3 0.671 1.503 0.017 2.191
4 0.672 1.493 0.013 2.179
5 0.674 1.517 0.017 2.208
6 0.671 1.501 0.017 2.189
7 0.670 0.970 0.339 1.979
8 0.673 0.962 0.319 1.953
9 0.680 0.972 0.276 1.928
10 0.683 0.989 0.238 1.910
11 0.679 0.984 0.238 1.900
12 0.666 0.962 0.336 1.963
13 0.672 0.959 0.321 1.952
14 0.673 0.965 0.277 1.915
15 0.677 0.981 0.242 1.901
16 0.679 0.971 0.228 1.879
17 1.244 2.951 0.010 4.205
18 1.239 2.976 0.005 4.220
19 1.242 2.953 0.010 4.205
20 1.245 2.946 0.011 4.202
21 1.243 2.946 0.010 4.199
22 1.234 2.984 0.005 4.223
23 1.242 2.953 0.010 4.205
24 1.245 2.946 0.010 4.201
25 0.972 2.204 0.006 3.182
26 0.962 2.240 0.014 3.216
27 0.971 2.230 0.015 3.216
28 0.974 2.190 0.006 3.170
29 0.964 2.252 0.014 3.230
30 0.963 2.230 0.014 3.206
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
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 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.151 0.001 0.000 0.151
43 0.152 0.001 0.000 0.152
44 0.153 0.001 0.000 0.153
45 0.152 0.001 0.000 0.152
46 0.153 0.001 0.000 0.154
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 0.160 0.004 0.000 0.164
51 0.164 0.004 0.000 0.169
52 0.160 0.002 0.000 0.162
53 0.159 0.002 0.000 0.162
54 0.149 0.006 0.000 0.155
55 0.164 0.002 0.000 0.166
56 0.160 0.002 0.000 0.162
57 0.165 0.002 0.000 0.167
58 0.161 0.002 0.000 0.163
59 0.162 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 0.154 0.006 0.000 0.160
63 0.151 0.001 0.000 0.152
64 0.154 0.001 0.000 0.155
65 0.151 0.001 0.000 0.151
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.150 0.001 0.000 0.151
69 0.164 0.004 0.000 0.169
70 0.164 0.004 0.000 0.169
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.85 3.06 92.03
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 715.556
User time (sec): 629.900
System time (sec): 85.656
Elapsed time (sec): 715.272
Maximum memory used (kb): 1304848.
Average memory used (kb): N/A
Minor page faults: 371109
Major page faults: 0
Voluntary context switches: 12777