iterations/neb0_image01_iter27_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 02:21:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.349 0.560 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.428 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.65
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 48 1.02 49 1.02 11 1.72
27 0.122 0.476 0.672- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.76
29 0.626 0.592 0.299- 69 1.02 70 1.02 16 1.72
30 0.698 0.605 0.635- 71 1.02 72 1.02 15 1.73
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.322- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.609 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.568 0.652- 30 1.02
72 0.715 0.644 0.608- 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)
0.349262960 0.559844940 0.421599460
0.361853740 0.450871120 0.568101700
0.453580180 0.544427330 0.411140130
0.592700600 0.322789420 0.310235380
0.528646250 0.365104740 0.463797660
0.515841560 0.223045180 0.268771100
0.330192580 0.526807950 0.532660170
0.404464860 0.602012690 0.417379580
0.224925440 0.510463500 0.555294100
0.169311820 0.427500430 0.678691700
0.220925090 0.361765390 0.522757070
0.587914440 0.356371820 0.427192810
0.576741250 0.233721500 0.292345810
0.654311640 0.476242850 0.460859120
0.645237110 0.584895630 0.598316900
0.614803780 0.610903510 0.408936940
0.333479400 0.587083700 0.607936490
0.277228660 0.504952350 0.524682380
0.406142600 0.646264200 0.512596180
0.404817380 0.653180100 0.329844360
0.616518060 0.307273950 0.495271890
0.610560940 0.431375480 0.432229340
0.592091430 0.195084200 0.386587790
0.606456210 0.196661300 0.212479190
0.205318710 0.431752280 0.586784140
0.222127300 0.374358990 0.409221830
0.121806880 0.475846580 0.671551200
0.638812580 0.557278320 0.487941020
0.625990910 0.591511080 0.299454630
0.698133840 0.604740120 0.634846030
0.348827160 0.519406790 0.371575160
0.324285210 0.596947670 0.399635400
0.357248680 0.619248590 0.594836580
0.358544920 0.409861220 0.519627990
0.349216760 0.432815130 0.632627970
0.397563210 0.461900500 0.576353310
0.485374650 0.572059240 0.410423010
0.452218130 0.513790300 0.350206770
0.454536040 0.510258080 0.468590470
0.431295100 0.675786100 0.522776320
0.433133350 0.661666230 0.300797490
0.219192680 0.556145350 0.633318130
0.199437870 0.537081260 0.477562770
0.156439670 0.355779750 0.686861440
0.192377730 0.451853900 0.760541860
0.266859040 0.340064640 0.547642230
0.187796320 0.308339490 0.543094520
0.248598410 0.398191530 0.381199490
0.193652570 0.384896170 0.375162620
0.121625280 0.523465630 0.695201510
0.099148230 0.469852400 0.621772330
0.573286260 0.354556440 0.264281710
0.628034800 0.327907130 0.290640750
0.615008420 0.260140680 0.477715490
0.509514060 0.398114290 0.419277870
0.527416460 0.386515900 0.531349940
0.511856980 0.316198910 0.466106340
0.506564300 0.169921460 0.264130720
0.506561720 0.247192020 0.205408480
0.495425140 0.245915400 0.321541060
0.594809210 0.146742950 0.384288280
0.593279560 0.192722200 0.153709590
0.676331770 0.447436060 0.541517270
0.686002090 0.475801040 0.384172480
0.617760080 0.646985540 0.604861410
0.628904460 0.531843790 0.659959270
0.565089900 0.610184960 0.416612280
0.631880630 0.679712680 0.426865340
0.609463800 0.553237930 0.269176420
0.657613550 0.595172370 0.275072060
0.719439250 0.567533450 0.652488670
0.715020320 0.643750490 0.607597420
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)
0.34926296 0.55984494 0.42159946
0.36185374 0.45087112 0.56810170
0.45358018 0.54442733 0.41114013
0.59270060 0.32278942 0.31023538
0.52864625 0.36510474 0.46379766
0.51584156 0.22304518 0.26877110
0.33019258 0.52680795 0.53266017
0.40446486 0.60201269 0.41737958
0.22492544 0.51046350 0.55529410
0.16931182 0.42750043 0.67869170
0.22092509 0.36176539 0.52275707
0.58791444 0.35637182 0.42719281
0.57674125 0.23372150 0.29234581
0.65431164 0.47624285 0.46085912
0.64523711 0.58489563 0.59831690
0.61480378 0.61090351 0.40893694
0.33347940 0.58708370 0.60793649
0.27722866 0.50495235 0.52468238
0.40614260 0.64626420 0.51259618
0.40481738 0.65318010 0.32984436
0.61651806 0.30727395 0.49527189
0.61056094 0.43137548 0.43222934
0.59209143 0.19508420 0.38658779
0.60645621 0.19666130 0.21247919
0.20531871 0.43175228 0.58678414
0.22212730 0.37435899 0.40922183
0.12180688 0.47584658 0.67155120
0.63881258 0.55727832 0.48794102
0.62599091 0.59151108 0.29945463
0.69813384 0.60474012 0.63484603
0.34882716 0.51940679 0.37157516
0.32428521 0.59694767 0.39963540
0.35724868 0.61924859 0.59483658
0.35854492 0.40986122 0.51962799
0.34921676 0.43281513 0.63262797
0.39756321 0.46190050 0.57635331
0.48537465 0.57205924 0.41042301
0.45221813 0.51379030 0.35020677
0.45453604 0.51025808 0.46859047
0.43129510 0.67578610 0.52277632
0.43313335 0.66166623 0.30079749
0.21919268 0.55614535 0.63331813
0.19943787 0.53708126 0.47756277
0.15643967 0.35577975 0.68686144
0.19237773 0.45185390 0.76054186
0.26685904 0.34006464 0.54764223
0.18779632 0.30833949 0.54309452
0.24859841 0.39819153 0.38119949
0.19365257 0.38489617 0.37516262
0.12162528 0.52346563 0.69520151
0.09914823 0.46985240 0.62177233
0.57328626 0.35455644 0.26428171
0.62803480 0.32790713 0.29064075
0.61500842 0.26014068 0.47771549
0.50951406 0.39811429 0.41927787
0.52741646 0.38651590 0.53134994
0.51185698 0.31619891 0.46610634
0.50656430 0.16992146 0.26413072
0.50656172 0.24719202 0.20540848
0.49542514 0.24591540 0.32154106
0.59480921 0.14674295 0.38428828
0.59327956 0.19272220 0.15370959
0.67633177 0.44743606 0.54151727
0.68600209 0.47580104 0.38417248
0.61776008 0.64698554 0.60486141
0.62890446 0.53184379 0.65995927
0.56508990 0.61018496 0.41661228
0.63188063 0.67971268 0.42686534
0.60946380 0.55323793 0.26917642
0.65761355 0.59517237 0.27507206
0.71943925 0.56753345 0.65248867
0.71502032 0.64375049 0.60759742
position of ions in cartesian coordinates (Angst):
10.47788880 11.19689880 6.32399190
10.85561220 9.01742240 8.52152550
13.60740540 10.88854660 6.16710195
17.78101800 6.45578840 4.65353070
15.85938750 7.30209480 6.95696490
15.47524680 4.46090360 4.03156650
9.90577740 10.53615900 7.98990255
12.13394580 12.04025380 6.26069370
6.74776320 10.20927000 8.32941150
5.07935460 8.55000860 10.18037550
6.62775270 7.23530780 7.84135605
17.63743320 7.12743640 6.40789215
17.30223750 4.67443000 4.38518715
19.62934920 9.52485700 6.91288680
19.35711330 11.69791260 8.97475350
18.44411340 12.21807020 6.13405410
10.00438200 11.74167400 9.11904735
8.31685980 10.09904700 7.87023570
12.18427800 12.92528400 7.68894270
12.14452140 13.06360200 4.94766540
18.49554180 6.14547900 7.42907835
18.31682820 8.62750960 6.48344010
17.76274290 3.90168400 5.79881685
18.19368630 3.93322600 3.18718785
6.15956130 8.63504560 8.80176210
6.66381900 7.48717980 6.13832745
3.65420640 9.51693160 10.07326800
19.16437740 11.14556640 7.31911530
18.77972730 11.83022160 4.49181945
20.94401520 12.09480240 9.52269045
10.46481480 10.38813580 5.57362740
9.72855630 11.93895340 5.99453100
10.71746040 12.38497180 8.92254870
10.75634760 8.19722440 7.79441985
10.47650280 8.65630260 9.48941955
11.92689630 9.23801000 8.64529965
14.56123950 11.44118480 6.15634515
13.56654390 10.27580600 5.25310155
13.63608120 10.20516160 7.02885705
12.93885300 13.51572200 7.84164480
12.99400050 13.23332460 4.51196235
6.57578040 11.12290700 9.49977195
5.98313610 10.74162520 7.16344155
4.69319010 7.11559500 10.30292160
5.77133190 9.03707800 11.40812790
8.00577120 6.80129280 8.21463345
5.63388960 6.16678980 8.14641780
7.45795230 7.96383060 5.71799235
5.80957710 7.69792340 5.62743930
3.64875840 10.46931260 10.42802265
2.97444690 9.39704800 9.32658495
17.19858780 7.09112880 3.96422565
18.84104400 6.55814260 4.35961125
18.45025260 5.20281360 7.16573235
15.28542180 7.96228580 6.28916805
15.82249380 7.73031800 7.97024910
15.35570940 6.32397820 6.99159510
15.19692900 3.39842920 3.96196080
15.19685160 4.94384040 3.08112720
14.86275420 4.91830800 4.82311590
17.84427630 2.93485900 5.76432420
17.79838680 3.85444400 2.30564385
20.28995310 8.94872120 8.12275905
20.58006270 9.51602080 5.76258720
18.53280240 12.93971080 9.07292115
18.86713380 10.63687580 9.89938905
16.95269700 12.20369920 6.24918420
18.95641890 13.59425360 6.40298010
18.28391400 11.06475860 4.03764630
19.72840650 11.90344740 4.12608090
21.58317750 11.35066900 9.78733005
21.45060960 12.87500980 9.11396130
--------------------------------------------------------------------------------------------------------
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 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2384
Maximum index for augmentation-charges 4254 (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 : 306
total energy-change (2. order) : 0.1616696E+04 (-0.4227506E+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 = 14262.05597054
-Hartree energ DENC = -19780.70850279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60332459
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02185620
eigenvalues EBANDS = -934.08285191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.69603641 eV
energy without entropy = 1616.71789261 energy(sigma->0) = 1616.70332181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320489E+04 (-0.1243321E+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 = 14262.05597054
-Hartree energ DENC = -19780.70850279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60332459
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05097527
eigenvalues EBANDS = -2254.64448778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.20723202 eV
energy without entropy = 296.15625675 energy(sigma->0) = 296.19024026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542604E+03 (-0.6507011E+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 = 14262.05597054
-Hartree energ DENC = -19780.70850279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60332459
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01586045
eigenvalues EBANDS = -2908.86976471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.05315973 eV
energy without entropy = -358.06902018 energy(sigma->0) = -358.05844655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7546412E+02 (-0.7516088E+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 = 14262.05597054
-Hartree energ DENC = -19780.70850279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60332459
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03034709
eigenvalues EBANDS = -2984.34837553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51728392 eV
energy without entropy = -433.54763100 energy(sigma->0) = -433.52739961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711897E+01 (-0.1709022E+01)
number of electron 183.9999974 magnetization
augmentation part 8.2947127 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -19780.70850279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60332459
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03056702
eigenvalues EBANDS = -2986.06049204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22918050 eV
energy without entropy = -435.25974751 energy(sigma->0) = -435.23936950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608158E+02 (-0.1504699E+02)
number of electron 183.9999972 magnetization
augmentation part 6.3964181 magnetization
Broyden mixing:
rms(total) = 0.20825E+01 rms(broyden)= 0.20817E+01
rms(prec ) = 0.21205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20207.68488070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95235783
PAW double counting = 10126.11783658 -9980.63538073
entropy T*S EENTRO = 0.04299234
eigenvalues EBANDS = -2533.23820363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14760216 eV
energy without entropy = -389.19059450 energy(sigma->0) = -389.16193294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3528046E+01 (-0.1238218E+01)
number of electron 183.9999971 magnetization
augmentation part 6.1027637 magnetization
Broyden mixing:
rms(total) = 0.10419E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20347.86500878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17210570
PAW double counting = 15028.13863643 -14883.37507630
entropy T*S EENTRO = 0.04401175
eigenvalues EBANDS = -2397.03190152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61955658 eV
energy without entropy = -385.66356834 energy(sigma->0) = -385.63422717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1454190E+01 (-0.2468779E+00)
number of electron 183.9999972 magnetization
augmentation part 6.1982771 magnetization
Broyden mixing:
rms(total) = 0.42991E+00 rms(broyden)= 0.42985E+00
rms(prec ) = 0.44847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.2683 1.0737 1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20418.81960937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18726730
PAW double counting = 17252.12311083 -17107.57033592
entropy T*S EENTRO = 0.02773850
eigenvalues EBANDS = -2328.41121403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16536654 eV
energy without entropy = -384.19310504 energy(sigma->0) = -384.17461271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5783924E+00 (-0.6330830E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1691363 magnetization
Broyden mixing:
rms(total) = 0.99371E-01 rms(broyden)= 0.99279E-01
rms(prec ) = 0.11954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
2.2790 1.0240 1.0240 1.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20499.25155645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38093032
PAW double counting = 18926.14103708 -18781.88951381
entropy T*S EENTRO = 0.03639279
eigenvalues EBANDS = -2251.30194025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58697419 eV
energy without entropy = -383.62336698 energy(sigma->0) = -383.59910512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5052727E-01 (-0.2038898E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1572948 magnetization
Broyden mixing:
rms(total) = 0.84918E-01 rms(broyden)= 0.84778E-01
rms(prec ) = 0.10005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
2.2558 1.3245 1.0106 1.0106 0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20520.25514739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96961647
PAW double counting = 18997.71819255 -18853.41979940
entropy T*S EENTRO = 0.04231707
eigenvalues EBANDS = -2230.88930236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53644692 eV
energy without entropy = -383.57876399 energy(sigma->0) = -383.55055261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2263698E-01 (-0.3302045E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1551995 magnetization
Broyden mixing:
rms(total) = 0.57737E-01 rms(broyden)= 0.57676E-01
rms(prec ) = 0.72792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
2.2647 1.3879 1.1643 1.1643 0.9552 0.5629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20528.26061129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12110123
PAW double counting = 18993.25448586 -18848.92086622
entropy T*S EENTRO = 0.04324662
eigenvalues EBANDS = -2223.04884227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51380994 eV
energy without entropy = -383.55705656 energy(sigma->0) = -383.52822548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1415065E-01 (-0.5939912E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1560117 magnetization
Broyden mixing:
rms(total) = 0.49834E-01 rms(broyden)= 0.49758E-01
rms(prec ) = 0.63269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
2.3752 2.3752 1.1132 1.1132 0.8102 0.6334 0.6334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20542.79716299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41100610
PAW double counting = 19000.51878648 -18856.13578938
entropy T*S EENTRO = 0.04216693
eigenvalues EBANDS = -2208.83634256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49965928 eV
energy without entropy = -383.54182621 energy(sigma->0) = -383.51371493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1312966E-01 (-0.4641965E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1551331 magnetization
Broyden mixing:
rms(total) = 0.39542E-01 rms(broyden)= 0.39309E-01
rms(prec ) = 0.49129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
2.4778 2.4778 1.1060 1.1060 0.8324 0.8324 0.5936 0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20559.43984420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69429548
PAW double counting = 18971.72979476 -18827.29057270
entropy T*S EENTRO = 0.04318840
eigenvalues EBANDS = -2192.52106750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48652962 eV
energy without entropy = -383.52971802 energy(sigma->0) = -383.50092575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.8100378E-03 (-0.2229415E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1515544 magnetization
Broyden mixing:
rms(total) = 0.17336E-01 rms(broyden)= 0.17225E-01
rms(prec ) = 0.27336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.9789 2.6001 1.0598 1.0598 1.0475 1.0475 0.6115 0.6115 0.4264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20566.26224884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81542589
PAW double counting = 18970.55171713 -18826.10648450
entropy T*S EENTRO = 0.04230918
eigenvalues EBANDS = -2185.82411458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48571958 eV
energy without entropy = -383.52802876 energy(sigma->0) = -383.49982264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5313816E-02 (-0.8130666E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1500799 magnetization
Broyden mixing:
rms(total) = 0.17104E-01 rms(broyden)= 0.17088E-01
rms(prec ) = 0.23365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
3.3709 2.5026 1.3461 1.3461 0.9985 0.9985 0.9990 0.6235 0.6235 0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20577.48031974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97020583
PAW double counting = 18947.39211509 -18802.92631004
entropy T*S EENTRO = 0.04143142
eigenvalues EBANDS = -2174.78583209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49103340 eV
energy without entropy = -383.53246482 energy(sigma->0) = -383.50484387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1347054E-01 (-0.9161490E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1491082 magnetization
Broyden mixing:
rms(total) = 0.11803E-01 rms(broyden)= 0.11748E-01
rms(prec ) = 0.15821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
3.8182 2.4364 2.0289 0.9981 0.9981 1.1341 1.1341 0.9880 0.5947 0.5947
0.3813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20586.11768859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05159215
PAW double counting = 18933.65228678 -18789.18389683
entropy T*S EENTRO = 0.04097793
eigenvalues EBANDS = -2166.24545152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50450394 eV
energy without entropy = -383.54548187 energy(sigma->0) = -383.51816325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1247194E-01 (-0.3608375E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1488142 magnetization
Broyden mixing:
rms(total) = 0.18812E-01 rms(broyden)= 0.18741E-01
rms(prec ) = 0.21876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
4.8743 2.4737 2.2446 1.2198 1.2198 1.0588 1.0588 0.8698 0.8698 0.5483
0.5483 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20592.68291699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09686333
PAW double counting = 18926.01986277 -18781.54921565
entropy T*S EENTRO = 0.03970488
eigenvalues EBANDS = -2159.73895035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51697588 eV
energy without entropy = -383.55668075 energy(sigma->0) = -383.53021084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6658500E-02 (-0.1537213E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1494729 magnetization
Broyden mixing:
rms(total) = 0.96886E-02 rms(broyden)= 0.95391E-02
rms(prec ) = 0.11237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4347
5.3016 2.4883 2.4883 1.2049 1.2049 1.0210 1.0210 0.9303 0.7755 0.7755
0.5288 0.5288 0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20596.26935170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11054049
PAW double counting = 18919.89918192 -18775.42424536
entropy T*S EENTRO = 0.04072292
eigenvalues EBANDS = -2156.17815878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52363438 eV
energy without entropy = -383.56435730 energy(sigma->0) = -383.53720868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4890871E-02 (-0.3643568E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1492598 magnetization
Broyden mixing:
rms(total) = 0.43218E-02 rms(broyden)= 0.43063E-02
rms(prec ) = 0.55012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
5.6202 2.5691 2.5691 1.3704 1.3704 1.1435 1.0695 1.0695 0.8901 0.8901
0.7785 0.5340 0.5340 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20597.53091741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11373975
PAW double counting = 18922.47996532 -18778.00593810
entropy T*S EENTRO = 0.04003043
eigenvalues EBANDS = -2154.92308138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52852525 eV
energy without entropy = -383.56855568 energy(sigma->0) = -383.54186873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8408448E-02 (-0.7361951E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1487964 magnetization
Broyden mixing:
rms(total) = 0.32697E-02 rms(broyden)= 0.32638E-02
rms(prec ) = 0.40687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
6.6709 3.1644 2.3463 2.0584 1.2723 1.2723 0.9988 0.9988 0.8751 0.8751
0.8079 0.8079 0.5294 0.5294 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20598.69217340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10751461
PAW double counting = 18930.10518156 -18785.63136009
entropy T*S EENTRO = 0.03984293
eigenvalues EBANDS = -2153.76361545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53693370 eV
energy without entropy = -383.57677663 energy(sigma->0) = -383.55021467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4728100E-02 (-0.2278477E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1486921 magnetization
Broyden mixing:
rms(total) = 0.27650E-02 rms(broyden)= 0.27642E-02
rms(prec ) = 0.31973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5834
7.0057 3.3915 2.2936 2.0958 1.2899 1.2899 0.9972 0.9972 1.0262 1.0262
0.8611 0.8611 0.7485 0.5336 0.5336 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20599.41685949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09904943
PAW double counting = 18932.57391253 -18788.09891756
entropy T*S EENTRO = 0.03978878
eigenvalues EBANDS = -2153.03631162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54166180 eV
energy without entropy = -383.58145057 energy(sigma->0) = -383.55492472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1880029E-02 (-0.8809851E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1487504 magnetization
Broyden mixing:
rms(total) = 0.15257E-02 rms(broyden)= 0.15247E-02
rms(prec ) = 0.18986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6630
7.6251 3.9816 2.3721 2.3721 1.3318 1.3318 1.1160 1.1160 1.0816 1.0816
0.8534 0.8534 0.8538 0.8538 0.5322 0.5322 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20599.56947835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09505208
PAW double counting = 18932.01165311 -18787.53636201
entropy T*S EENTRO = 0.03977355
eigenvalues EBANDS = -2152.88185633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54354183 eV
energy without entropy = -383.58331537 energy(sigma->0) = -383.55679968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2169419E-02 (-0.1284558E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1488302 magnetization
Broyden mixing:
rms(total) = 0.98253E-03 rms(broyden)= 0.97379E-03
rms(prec ) = 0.11488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
7.7909 4.0569 2.4488 2.4488 1.4843 1.4843 1.0516 1.0516 1.1004 1.0688
1.0688 0.8699 0.8699 0.8177 0.8177 0.3831 0.5319 0.5319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20599.65611587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08932216
PAW double counting = 18932.15463937 -18787.67912331
entropy T*S EENTRO = 0.03982641
eigenvalues EBANDS = -2152.79193615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54571125 eV
energy without entropy = -383.58553766 energy(sigma->0) = -383.55898672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5621258E-03 (-0.1735180E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1488498 magnetization
Broyden mixing:
rms(total) = 0.89427E-03 rms(broyden)= 0.89367E-03
rms(prec ) = 0.10251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7272
8.2344 4.6431 2.6384 2.6384 1.5856 1.5856 1.2044 1.2044 1.0901 1.0901
1.0505 0.9549 0.9549 0.8467 0.8467 0.8017 0.5321 0.5321 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20599.69061651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08918967
PAW double counting = 18931.52504505 -18787.04938203
entropy T*S EENTRO = 0.03980379
eigenvalues EBANDS = -2152.75798948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54627337 eV
energy without entropy = -383.58607716 energy(sigma->0) = -383.55954130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5625861E-03 (-0.3173507E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1488316 magnetization
Broyden mixing:
rms(total) = 0.47004E-03 rms(broyden)= 0.46982E-03
rms(prec ) = 0.56093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7443
8.4959 5.1053 2.8262 2.5184 1.5767 1.5361 1.5361 1.1768 1.1768 1.0789
1.0789 0.9101 0.9101 0.8993 0.8993 0.8572 0.8572 0.5321 0.5321 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20599.70162669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08859003
PAW double counting = 18931.46231043 -18786.98679575
entropy T*S EENTRO = 0.03977261
eigenvalues EBANDS = -2152.74676273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54683596 eV
energy without entropy = -383.58660857 energy(sigma->0) = -383.56009349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1629433E-03 (-0.6642571E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1487691 magnetization
Broyden mixing:
rms(total) = 0.30211E-03 rms(broyden)= 0.30080E-03
rms(prec ) = 0.34739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7422
8.6089 5.3219 2.9062 2.4975 1.6268 1.6268 1.2826 1.2826 1.3541 1.1320
1.1320 1.0697 1.0697 0.8708 0.8708 0.8499 0.8499 0.7870 0.3831 0.5321
0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20599.72546065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08943410
PAW double counting = 18931.62363908 -18787.14838910
entropy T*S EENTRO = 0.03975072
eigenvalues EBANDS = -2152.72364919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54699890 eV
energy without entropy = -383.58674962 energy(sigma->0) = -383.56024914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7906804E-04 (-0.2614275E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1487507 magnetization
Broyden mixing:
rms(total) = 0.22810E-03 rms(broyden)= 0.22750E-03
rms(prec ) = 0.26909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7708
8.7067 5.5627 3.1473 2.4284 2.0733 1.5488 1.5488 1.4017 1.1923 1.1923
1.1594 1.1594 1.0659 0.9701 0.9701 0.8569 0.8569 0.8352 0.8352 0.3831
0.5321 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20599.72074301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08928064
PAW double counting = 18931.44193298 -18786.96671330
entropy T*S EENTRO = 0.03974276
eigenvalues EBANDS = -2152.72825418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54707797 eV
energy without entropy = -383.58682073 energy(sigma->0) = -383.56032556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.7672880E-04 (-0.3153482E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1487759 magnetization
Broyden mixing:
rms(total) = 0.13448E-03 rms(broyden)= 0.13421E-03
rms(prec ) = 0.15831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7770
8.8205 5.6901 3.3463 2.4533 2.2116 1.4522 1.4522 1.6063 1.6063 1.1245
1.1245 1.0835 1.0835 0.8728 0.8728 1.0112 1.0112 0.8899 0.8899 0.8221
0.3831 0.5321 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20599.71100486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08894615
PAW double counting = 18931.18114964 -18786.70582322
entropy T*S EENTRO = 0.03974030
eigenvalues EBANDS = -2152.73783884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54715470 eV
energy without entropy = -383.58689500 energy(sigma->0) = -383.56040146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2939602E-04 (-0.1131462E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1487804 magnetization
Broyden mixing:
rms(total) = 0.85087E-04 rms(broyden)= 0.85046E-04
rms(prec ) = 0.10487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
8.8890 6.0293 3.8497 2.4860 2.4860 1.5279 1.5279 1.7298 1.7298 1.1390
1.1390 1.1024 1.1024 1.1498 0.8750 0.8750 0.9513 0.9513 0.8867 0.8867
0.8200 0.3831 0.5321 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20599.70931128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08896166
PAW double counting = 18931.20940384 -18786.73407123
entropy T*S EENTRO = 0.03973184
eigenvalues EBANDS = -2152.73957505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54718409 eV
energy without entropy = -383.58691593 energy(sigma->0) = -383.56042804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2251589E-04 (-0.1290837E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1487707 magnetization
Broyden mixing:
rms(total) = 0.98283E-04 rms(broyden)= 0.98218E-04
rms(prec ) = 0.10890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
8.9856 6.3314 4.1805 2.7462 2.4780 1.8654 1.4199 1.4199 1.4147 1.4147
1.1241 1.1241 1.1649 1.1649 0.9963 0.9963 0.8920 0.8920 0.8482 0.8482
0.8400 0.8400 0.3831 0.5321 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20599.70924935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08910761
PAW double counting = 18931.28139531 -18786.80609197
entropy T*S EENTRO = 0.03972765
eigenvalues EBANDS = -2152.73977200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54720661 eV
energy without entropy = -383.58693426 energy(sigma->0) = -383.56044916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6448121E-05 (-0.3373789E-07)
number of electron 183.9999972 magnetization
augmentation part 6.1487707 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.05597054
-Hartree energ DENC = -20599.70563877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08899092
PAW double counting = 18931.25625970 -18786.78095223
entropy T*S EENTRO = 0.03972979
eigenvalues EBANDS = -2152.74327859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54721306 eV
energy without entropy = -383.58694284 energy(sigma->0) = -383.56045632
--------------------------------------------------------------------------------------------------------
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 -57.6106 2 -57.5291 3 -57.9229 4 -57.7007 5 -57.6281
6 -58.0355 7 -93.1773 8 -93.4829 9 -93.2730 10 -92.9912
11 -92.9481 12 -93.2387 13 -93.6006 14 -93.2772 15 -93.0179
16 -93.1425 17 -79.4766 18 -79.9085 19 -80.4114 20 -80.1735
21 -79.5548 22 -79.9145 23 -80.5142 24 -80.2900 25 -72.1522
26 -72.3399 27 -72.4799 28 -72.1355 29 -72.6254 30 -72.3770
31 -41.7133 32 -41.6339 33 -43.5312 34 -41.3397 35 -41.2864
36 -41.3723 37 -41.7138 38 -41.7313 39 -41.6847 40 -44.7662
41 -44.6000 42 -40.0291 43 -39.9313 44 -39.9949 45 -39.9906
46 -39.9040 47 -39.9814 48 -43.0548 49 -43.0696 50 -43.1771
51 -43.1922 52 -41.8269 53 -41.7289 54 -43.6279 55 -41.4538
56 -41.3901 57 -41.4671 58 -41.8206 59 -41.8706 60 -41.8029
61 -44.8241 62 -44.7241 63 -40.0428 64 -40.0033 65 -40.0836
66 -40.0511 67 -40.1011 68 -40.1249 69 -43.3097 70 -43.2896
71 -43.1156 72 -43.1283
E-fermi : -5.3282 XC(G=0): -1.0454 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0733 2.00000
2 -24.9264 2.00000
3 -24.5067 2.00000
4 -24.4228 2.00000
5 -24.2529 2.00000
6 -24.2035 2.00000
7 -23.7245 2.00000
8 -23.6801 2.00000
9 -20.8032 2.00000
10 -20.6661 2.00000
11 -20.5388 2.00000
12 -20.4823 2.00000
13 -19.7854 2.00000
14 -19.7127 2.00000
15 -17.3273 2.00000
16 -17.2211 2.00000
17 -16.8302 2.00000
18 -16.7382 2.00000
19 -16.4325 2.00000
20 -16.3537 2.00000
21 -13.7403 2.00000
22 -13.7321 2.00000
23 -13.4590 2.00000
24 -13.3371 2.00000
25 -13.0005 2.00000
26 -12.9582 2.00000
27 -12.5413 2.00000
28 -12.4231 2.00000
29 -12.4013 2.00000
30 -12.3246 2.00000
31 -11.8158 2.00000
32 -11.7498 2.00000
33 -11.7018 2.00000
34 -11.5946 2.00000
35 -11.5237 2.00000
36 -11.4674 2.00000
37 -10.7134 2.00000
38 -10.6242 2.00000
39 -10.3171 2.00000
40 -10.2228 2.00000
41 -10.0317 2.00000
42 -9.9832 2.00000
43 -9.8831 2.00000
44 -9.8031 2.00000
45 -9.7939 2.00000
46 -9.7730 2.00000
47 -9.6995 2.00000
48 -9.6206 2.00000
49 -9.5561 2.00000
50 -9.4962 2.00000
51 -9.3733 2.00000
52 -9.3281 2.00000
53 -9.2839 2.00000
54 -9.1742 2.00000
55 -9.1641 2.00000
56 -9.1080 2.00000
57 -8.8386 2.00000
58 -8.8042 2.00000
59 -8.7476 2.00000
60 -8.7092 2.00000
61 -8.6266 2.00000
62 -8.4829 2.00000
63 -8.3081 2.00000
64 -8.2526 2.00000
65 -8.2143 2.00000
66 -8.1433 2.00000
67 -8.0288 2.00000
68 -8.0199 2.00000
69 -7.8570 2.00000
70 -7.7920 2.00000
71 -7.7321 2.00000
72 -7.5524 2.00000
73 -7.4793 2.00000
74 -7.3895 2.00000
75 -7.3119 2.00000
76 -7.2438 2.00000
77 -7.2078 2.00000
78 -7.1145 2.00000
79 -7.0927 2.00000
80 -7.0084 2.00000
81 -6.8822 2.00000
82 -6.8420 2.00000
83 -6.7225 2.00000
84 -6.6668 2.00000
85 -6.2499 2.00000
86 -6.2428 2.00000
87 -6.0431 2.00001
88 -6.0309 2.00001
89 -5.7995 2.00429
90 -5.5546 2.06792
91 -5.5107 2.02705
92 -5.4629 1.90072
93 -0.9363 -0.00000
94 -0.7466 -0.00000
95 -0.5313 -0.00000
96 -0.4602 -0.00000
97 -0.2937 -0.00000
98 -0.2684 -0.00000
99 -0.1161 -0.00000
100 -0.0639 -0.00000
101 0.0295 0.00000
102 0.1937 0.00000
103 0.2231 0.00000
104 0.2430 0.00000
105 0.2921 0.00000
106 0.3479 0.00000
107 0.3918 0.00000
108 0.4304 0.00000
109 0.4653 0.00000
110 0.4739 0.00000
111 0.5223 0.00000
112 0.5852 0.00000
113 0.5996 0.00000
114 0.6595 0.00000
115 0.7071 0.00000
116 0.7154 0.00000
117 0.7409 0.00000
118 0.7710 0.00000
119 0.8025 0.00000
120 0.8236 0.00000
121 0.8499 0.00000
122 0.8711 0.00000
123 0.9166 0.00000
124 0.9228 0.00000
125 0.9915 0.00000
126 1.0146 0.00000
127 1.0611 0.00000
128 1.0667 0.00000
129 1.0874 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
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.005 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.005 8.441 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.265 -3.079 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.079 1.331 -0.013 0.155 0.085 -0.001 0.017 0.010
0.019 -0.013 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.194 0.155 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 2998.19954 5397.66999 5866.17399 960.42636 1028.95883 -825.70630
Hartree 5089.15811 7419.31410 8091.22139 727.79095 866.65655 -786.38221
E(xc) -724.01065 -723.56168 -724.01489 0.72219 0.40484 0.00826
Local -10068.38583-14779.27532-15961.70480 -1645.86073 -1882.68061 1624.51043
n-local -63.47873 -63.56240 -66.52338 0.22588 0.53842 1.13905
augment 10.08396 9.31075 11.93019 -2.12493 -0.59612 -0.49244
Kinetic 2734.04852 2716.18224 2758.73526 -41.11232 -13.09619 -13.04985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6223403 -11.1595860 -11.4195089 0.0673982 0.1857271 0.0269482
in kB -2.0690056 -1.9866262 -2.0328976 0.0119982 0.0330631 0.0047973
external PRESSURE = -2.0295098 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.167E+02 0.292E+02 0.111E+03 -.198E+02 -.300E+02 -.118E+03 0.317E+01 0.798E+00 0.763E+01 0.344E-05 0.124E-04 0.373E-04
-.553E+02 0.218E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 -.167E-04 0.120E-05 -.260E-04
-.680E+02 0.239E+01 0.333E+02 0.699E+02 -.241E+01 -.357E+02 -.197E+01 0.215E-01 0.237E+01 -.172E-04 0.245E-04 -.126E-04
0.119E+02 -.501E+02 -.261E+02 -.136E+02 0.527E+02 0.264E+02 0.168E+01 -.255E+01 -.266E+00 -.252E-04 -.204E-04 -.475E-04
0.275E+01 0.150E+02 -.514E+02 -.379E+01 -.172E+02 0.533E+02 0.103E+01 0.219E+01 -.194E+01 -.288E-04 -.339E-05 -.374E-04
0.264E+02 -.304E+02 0.112E+01 -.294E+02 0.304E+02 -.874E+00 0.300E+01 0.200E-01 -.242E+00 0.157E-04 0.230E-05 -.263E-04
-.226E+02 -.633E+02 0.693E+00 0.236E+02 0.662E+02 -.162E+00 -.103E+01 -.285E+01 -.538E+00 -.228E-04 -.376E-04 -.348E-04
0.210E+02 0.339E+02 0.653E+02 -.246E+02 -.392E+02 -.686E+02 0.354E+01 0.531E+01 0.325E+01 -.762E-05 0.347E-04 -.437E-05
-.881E+02 -.240E+02 0.531E+02 0.947E+02 0.246E+02 -.557E+02 -.663E+01 -.598E+00 0.262E+01 -.458E-04 0.291E-05 0.554E-05
-.774E+02 0.423E+02 -.377E+02 0.820E+02 -.476E+02 0.397E+02 -.451E+01 0.526E+01 -.199E+01 -.474E-04 -.125E-04 -.556E-04
-.665E+02 -.725E+02 0.139E+02 0.701E+02 0.781E+02 -.167E+02 -.357E+01 -.559E+01 0.281E+01 -.502E-04 -.310E-04 -.520E-04
-----------------------------------------------------------------------------------------------
-.427E+02 0.224E+02 0.930E+02 0.441E-12 -.441E-12 -.441E-12 0.427E+02 -.224E+02 -.930E+02 0.108E-02 0.223E-03 -.789E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47789 11.19690 6.32399 0.000448 -0.006043 0.003224
10.85561 9.01742 8.52153 0.003347 0.000200 -0.000291
13.60741 10.88855 6.16710 0.008358 0.001684 -0.004115
17.78102 6.45579 4.65353 0.006325 0.008451 -0.004214
15.85939 7.30209 6.95696 0.004471 0.005806 0.000179
15.47525 4.46090 4.03157 0.003919 0.002734 0.003591
9.90578 10.53616 7.98990 -0.042088 -0.011970 -0.000017
12.13395 12.04025 6.26069 -0.003852 0.003959 0.003357
6.74776 10.20927 8.32941 -0.048729 0.002971 0.010856
5.07935 8.55001 10.18038 0.005107 0.002831 -0.008584
6.62775 7.23531 7.84136 -0.007284 0.008307 -0.001487
17.63743 7.12744 6.40789 -0.009230 -0.032535 0.007416
17.30224 4.67443 4.38519 0.001822 -0.009767 -0.001222
19.62935 9.52486 6.91289 -0.001602 -0.026703 0.009983
19.35711 11.69791 8.97475 0.096154 0.020752 0.058576
18.44411 12.21807 6.13405 -0.008961 0.007555 0.093555
10.00438 11.74167 9.11905 0.008220 0.003254 -0.003897
8.31686 10.09905 7.87024 0.078780 0.007307 -0.013139
12.18428 12.92528 7.68894 0.000997 -0.005054 0.002139
12.14452 13.06360 4.94767 0.000494 0.003449 0.007835
18.49554 6.14548 7.42908 -0.006340 0.001977 -0.006468
18.31683 8.62751 6.48344 0.024130 0.038143 0.002942
17.76274 3.90168 5.79882 0.002305 0.000413 -0.002727
18.19369 3.93323 3.18719 -0.003654 0.002463 -0.000053
6.15956 8.63505 8.80176 0.001670 -0.001047 -0.001640
6.66382 7.48718 6.13833 -0.002723 -0.000019 0.000188
3.65421 9.51693 10.07327 0.000700 0.000030 0.004540
19.16438 11.14557 7.31912 -0.019217 0.004199 -0.043092
18.77973 11.83022 4.49182 0.054616 -0.074644 -0.124427
20.94402 12.09480 9.52269 -0.152433 -0.019177 -0.001934
10.46481 10.38814 5.57363 0.000478 -0.002207 -0.000518
9.72856 11.93895 5.99453 -0.002628 -0.001598 -0.001440
10.71746 12.38497 8.92255 -0.006036 -0.006914 0.001740
10.75635 8.19722 7.79442 -0.001211 -0.004751 0.000035
10.47650 8.65630 9.48942 -0.001629 -0.001409 0.002697
11.92690 9.23801 8.64530 -0.002595 -0.000248 -0.000852
14.56124 11.44118 6.15635 -0.005994 -0.000476 0.001032
13.56654 10.27581 5.25310 0.001737 -0.000463 -0.000859
13.63608 10.20516 7.02886 -0.003023 0.001231 0.000336
12.93885 13.51572 7.84164 -0.005943 0.001453 -0.001221
12.99400 13.23332 4.51196 -0.001586 -0.000708 -0.003475
6.57578 11.12291 9.49977 -0.001430 -0.002385 -0.005331
5.98314 10.74163 7.16344 -0.000090 -0.001928 0.002557
4.69319 7.11560 10.30292 0.001021 0.002609 0.004869
5.77133 9.03708 11.40813 0.003954 0.003308 0.003647
8.00577 6.80129 8.21463 -0.002282 -0.000734 -0.004709
5.63389 6.16679 8.14642 0.002172 0.000842 -0.003437
7.45795 7.96383 5.71799 -0.001356 0.002431 -0.001394
5.80958 7.69792 5.62744 0.001101 0.004932 -0.000671
3.64876 10.46931 10.42802 0.004190 0.005150 0.000657
2.97445 9.39705 9.32658 -0.000077 0.000061 0.000937
17.19859 7.09113 3.96423 0.000827 0.000362 -0.001006
18.84104 6.55814 4.35961 -0.004939 -0.000413 0.001579
18.45025 5.20281 7.16573 -0.000079 0.007221 -0.000516
15.28542 7.96229 6.28917 -0.001791 0.005125 -0.002133
15.82249 7.73032 7.97025 -0.001275 -0.000090 -0.001704
15.35571 6.32398 6.99160 -0.003277 -0.001234 -0.004010
15.19693 3.39843 3.96196 0.001899 -0.006131 0.002843
15.19685 4.94384 3.08113 -0.002375 -0.002452 0.003355
14.86275 4.91831 4.82312 -0.000087 -0.003685 0.003342
17.84428 2.93486 5.76432 0.007682 0.004851 -0.002084
17.79839 3.85444 2.30564 0.002901 0.002579 0.002838
20.28995 8.94872 8.12276 -0.002823 0.004687 -0.011411
20.58006 9.51602 5.76259 -0.000427 0.001026 -0.004515
18.53280 12.93971 9.07292 -0.003469 0.001837 -0.004437
18.86713 10.63688 9.89939 -0.000006 -0.001209 -0.009656
16.95270 12.20370 6.24918 -0.003366 0.001334 0.000562
18.95642 13.59425 6.40298 0.000424 0.000166 -0.007126
18.28391 11.06476 4.03765 0.020931 0.054444 0.022999
19.72841 11.90345 4.12608 -0.066912 -0.009940 0.029196
21.58318 11.35067 9.78733 0.043438 -0.042560 0.014569
21.45061 12.87501 9.11396 0.038197 0.046357 -0.018356
-----------------------------------------------------------------------------------
total drift: -0.000351 0.029066 0.000743
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5472130572 eV
energy without entropy= -383.5869428424 energy(sigma->0) = -383.56045632
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.671 1.504 0.017 2.192
4 0.672 1.491 0.013 2.176
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.672 0.959 0.317 1.947
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.980 0.239 1.898
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.962 2.238 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.235 0.014 3.212
30 0.963 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 310.028
User time (sec): 304.998
System time (sec): 5.030
Elapsed time (sec): 310.286
Maximum memory used (kb): 2842880.
Average memory used (kb): N/A
Minor page faults: 242847
Major page faults: 0
Voluntary context switches: 5415