./iterations/neb0_image04_iter32_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:44:44
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 0.364 0.561 0.413- 31 1.10 32 1.10 8 1.86 7 1.87
2 0.359 0.449 0.558- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.456 0.491 0.394- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.627 0.632 0.350- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.595 0.537 0.502- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.639 0.737 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.341 0.535 0.524- 17 1.65 18 1.66 2 1.87 1 1.87
8 0.425 0.572 0.409- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.235 0.537 0.558- 43 1.49 42 1.50 18 1.63 25 1.75
10 0.193 0.451 0.699- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.216 0.392 0.517- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.584 0.569 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.621 0.720 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.578 0.444 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.547 0.310 0.314- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.645 0.341 0.316- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.354 0.591 0.599- 33 0.98 7 1.65
18 0.286 0.533 0.516- 9 1.63 7 1.66
19 0.438 0.607 0.507- 40 0.97 8 1.69
20 0.438 0.623 0.326- 41 0.98 8 1.66
21 0.535 0.607 0.382- 54 0.99 12 1.67
22 0.584 0.505 0.320- 12 1.64 14 1.64
23 0.567 0.735 0.375- 61 0.97 13 1.68
24 0.649 0.769 0.317- 62 0.97 13 1.66
25 0.216 0.459 0.592- 9 1.75 10 1.76 11 1.76
26 0.210 0.413 0.406- 48 1.02 49 1.02 11 1.72
27 0.143 0.490 0.720- 50 1.02 51 1.02 10 1.73
28 0.591 0.366 0.291- 14 1.73 16 1.76 15 1.76
29 0.686 0.387 0.265- 69 1.01 70 1.02 16 1.72
30 0.523 0.267 0.227- 72 1.02 71 1.02 15 1.72
31 0.354 0.525 0.360- 1 1.10
32 0.348 0.610 0.396- 1 1.10
33 0.384 0.610 0.590- 17 0.98
34 0.351 0.411 0.509- 2 1.10
35 0.344 0.436 0.622- 2 1.10
36 0.396 0.448 0.568- 2 1.10
37 0.492 0.501 0.391- 3 1.10
38 0.447 0.467 0.331- 3 1.10
39 0.450 0.456 0.448- 3 1.10
40 0.469 0.620 0.514- 19 0.97
41 0.470 0.623 0.313- 20 0.98
42 0.234 0.582 0.638- 9 1.50
43 0.206 0.566 0.486- 9 1.49
44 0.186 0.378 0.714- 10 1.49
45 0.225 0.480 0.765- 10 1.49
46 0.259 0.355 0.523- 11 1.49
47 0.178 0.347 0.544- 11 1.49
48 0.237 0.427 0.370- 26 1.02
49 0.182 0.436 0.384- 26 1.02
50 0.142 0.540 0.735- 27 1.02
51 0.115 0.476 0.686- 27 1.02
52 0.661 0.613 0.369- 4 1.10
53 0.626 0.632 0.276- 4 1.11
54 0.538 0.656 0.378- 21 0.99
55 0.627 0.510 0.505- 5 1.10
56 0.569 0.502 0.523- 5 1.10
57 0.596 0.578 0.552- 5 1.10
58 0.634 0.790 0.522- 6 1.10
59 0.675 0.726 0.513- 6 1.10
60 0.620 0.706 0.552- 6 1.10
61 0.556 0.781 0.372- 23 0.97
62 0.667 0.805 0.342- 24 0.97
63 0.531 0.442 0.219- 14 1.49
64 0.607 0.460 0.170- 14 1.49
65 0.567 0.259 0.375- 15 1.49
66 0.510 0.348 0.357- 15 1.49
67 0.655 0.347 0.413- 16 1.49
68 0.649 0.269 0.288- 16 1.49
69 0.700 0.428 0.295- 29 1.01
70 0.689 0.390 0.197- 29 1.02
71 0.501 0.290 0.186- 30 1.02
72 0.541 0.231 0.193- 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)
0.363700920 0.561075040 0.412993470
0.359435090 0.449319930 0.558194310
0.456096280 0.490978450 0.393893290
0.627317110 0.631535710 0.350071530
0.594906090 0.537085940 0.502489870
0.639498730 0.737026490 0.503845590
0.340627280 0.534552400 0.523544300
0.425265630 0.571589470 0.408726230
0.235284100 0.537412950 0.557614340
0.193073420 0.451007270 0.699393120
0.216034490 0.391623740 0.516858480
0.584248980 0.569209890 0.387534400
0.621484480 0.720000280 0.386629930
0.578160370 0.444115970 0.247517670
0.547144720 0.309769370 0.314122310
0.645344590 0.340763690 0.315778100
0.353687870 0.591310970 0.599397040
0.285501460 0.532753250 0.516352630
0.438331270 0.606736820 0.507422850
0.437939090 0.623468580 0.325855480
0.534637560 0.607034270 0.382255000
0.584490430 0.504830520 0.320355760
0.566589440 0.734848770 0.375268840
0.649009880 0.769477330 0.316651660
0.215504010 0.459321440 0.591901580
0.209942600 0.412637680 0.406325300
0.142609890 0.489975970 0.719725500
0.590691190 0.366072600 0.290637570
0.686309330 0.387011330 0.264601940
0.523273120 0.266636270 0.227022560
0.353904510 0.525382000 0.360497190
0.348337760 0.609552810 0.395840200
0.383582910 0.609638540 0.589889300
0.350758880 0.410729210 0.508870760
0.343706090 0.435521810 0.621887350
0.395782090 0.448068520 0.568222710
0.492097790 0.500599230 0.390952290
0.446648750 0.466655310 0.330900930
0.449885990 0.455532540 0.448440930
0.469272030 0.620443510 0.513551270
0.469853220 0.623364460 0.313141760
0.233525770 0.581628730 0.637924440
0.206310010 0.565522270 0.486059420
0.186417920 0.377900610 0.713660310
0.224616930 0.480197350 0.765429760
0.259302500 0.355017920 0.522684450
0.178416740 0.347042250 0.543527090
0.236968810 0.427474780 0.370496890
0.181989680 0.436269370 0.384319710
0.141865490 0.539607950 0.734522010
0.114605130 0.476244180 0.686080800
0.660722580 0.613234120 0.368697340
0.626253450 0.632255500 0.276425800
0.537990680 0.656053660 0.377951860
0.626978540 0.510421850 0.505481920
0.568696020 0.501659250 0.522647520
0.595763460 0.577633980 0.552064540
0.634216320 0.789793140 0.522018240
0.675083610 0.725591850 0.513225010
0.620489900 0.706450400 0.551549360
0.555935880 0.780582650 0.372181460
0.666996510 0.805087470 0.341735580
0.530543500 0.442128250 0.218709780
0.607415350 0.460213270 0.170071750
0.567065140 0.258981320 0.375201900
0.510313690 0.347686050 0.357263460
0.654593670 0.346842410 0.413309180
0.649187050 0.269359380 0.287650800
0.699722630 0.427675450 0.294901840
0.689328800 0.389870470 0.197270240
0.500951350 0.289764680 0.186193580
0.540685780 0.231075340 0.193120240
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)
0.36370092 0.56107504 0.41299347
0.35943509 0.44931993 0.55819431
0.45609628 0.49097845 0.39389329
0.62731711 0.63153571 0.35007153
0.59490609 0.53708594 0.50248987
0.63949873 0.73702649 0.50384559
0.34062728 0.53455240 0.52354430
0.42526563 0.57158947 0.40872623
0.23528410 0.53741295 0.55761434
0.19307342 0.45100727 0.69939312
0.21603449 0.39162374 0.51685848
0.58424898 0.56920989 0.38753440
0.62148448 0.72000028 0.38662993
0.57816037 0.44411597 0.24751767
0.54714472 0.30976937 0.31412231
0.64534459 0.34076369 0.31577810
0.35368787 0.59131097 0.59939704
0.28550146 0.53275325 0.51635263
0.43833127 0.60673682 0.50742285
0.43793909 0.62346858 0.32585548
0.53463756 0.60703427 0.38225500
0.58449043 0.50483052 0.32035576
0.56658944 0.73484877 0.37526884
0.64900988 0.76947733 0.31665166
0.21550401 0.45932144 0.59190158
0.20994260 0.41263768 0.40632530
0.14260989 0.48997597 0.71972550
0.59069119 0.36607260 0.29063757
0.68630933 0.38701133 0.26460194
0.52327312 0.26663627 0.22702256
0.35390451 0.52538200 0.36049719
0.34833776 0.60955281 0.39584020
0.38358291 0.60963854 0.58988930
0.35075888 0.41072921 0.50887076
0.34370609 0.43552181 0.62188735
0.39578209 0.44806852 0.56822271
0.49209779 0.50059923 0.39095229
0.44664875 0.46665531 0.33090093
0.44988599 0.45553254 0.44844093
0.46927203 0.62044351 0.51355127
0.46985322 0.62336446 0.31314176
0.23352577 0.58162873 0.63792444
0.20631001 0.56552227 0.48605942
0.18641792 0.37790061 0.71366031
0.22461693 0.48019735 0.76542976
0.25930250 0.35501792 0.52268445
0.17841674 0.34704225 0.54352709
0.23696881 0.42747478 0.37049689
0.18198968 0.43626937 0.38431971
0.14186549 0.53960795 0.73452201
0.11460513 0.47624418 0.68608080
0.66072258 0.61323412 0.36869734
0.62625345 0.63225550 0.27642580
0.53799068 0.65605366 0.37795186
0.62697854 0.51042185 0.50548192
0.56869602 0.50165925 0.52264752
0.59576346 0.57763398 0.55206454
0.63421632 0.78979314 0.52201824
0.67508361 0.72559185 0.51322501
0.62048990 0.70645040 0.55154936
0.55593588 0.78058265 0.37218146
0.66699651 0.80508747 0.34173558
0.53054350 0.44212825 0.21870978
0.60741535 0.46021327 0.17007175
0.56706514 0.25898132 0.37520190
0.51031369 0.34768605 0.35726346
0.65459367 0.34684241 0.41330918
0.64918705 0.26935938 0.28765080
0.69972263 0.42767545 0.29490184
0.68932880 0.38987047 0.19727024
0.50095135 0.28976468 0.18619358
0.54068578 0.23107534 0.19312024
position of ions in cartesian coordinates (Angst):
10.91102760 11.22150080 6.19490205
10.78305270 8.98639860 8.37291465
13.68288840 9.81956900 5.90839935
18.81951330 12.63071420 5.25107295
17.84718270 10.74171880 7.53734805
19.18496190 14.74052980 7.55768385
10.21881840 10.69104800 7.85316450
12.75796890 11.43178940 6.13089345
7.05852300 10.74825900 8.36421510
5.79220260 9.02014540 10.49089680
6.48103470 7.83247480 7.75287720
17.52746940 11.38419780 5.81301600
18.64453440 14.40000560 5.79944895
17.34481110 8.88231940 3.71276505
16.41434160 6.19538740 4.71183465
19.36033770 6.81527380 4.73667150
10.61063610 11.82621940 8.99095560
8.56504380 10.65506500 7.74528945
13.14993810 12.13473640 7.61134275
13.13817270 12.46937160 4.88783220
16.03912680 12.14068540 5.73382500
17.53471290 10.09661040 4.80533640
16.99768320 14.69697540 5.62903260
19.47029640 15.38954660 4.74977490
6.46512030 9.18642880 8.87852370
6.29827800 8.25275360 6.09487950
4.27829670 9.79951940 10.79588250
17.72073570 7.32145200 4.35956355
20.58927990 7.74022660 3.96902910
15.69819360 5.33272540 3.40533840
10.61713530 10.50764000 5.40745785
10.45013280 12.19105620 5.93760300
11.50748730 12.19277080 8.84833950
10.52276640 8.21458420 7.63306140
10.31118270 8.71043620 9.32831025
11.87346270 8.96137040 8.52334065
14.76293370 10.01198460 5.86428435
13.39946250 9.33310620 4.96351395
13.49657970 9.11065080 6.72661395
14.07816090 12.40887020 7.70326905
14.09559660 12.46728920 4.69712640
7.00577310 11.63257460 9.56886660
6.18930030 11.31044540 7.29089130
5.59253760 7.55801220 10.70490465
6.73850790 9.60394700 11.48144640
7.77907500 7.10035840 7.84026675
5.35250220 6.94084500 8.15290635
7.10906430 8.54949560 5.55745335
5.45969040 8.72538740 5.76479565
4.25596470 10.79215900 11.01783015
3.43815390 9.52488360 10.29121200
19.82167740 12.26468240 5.53046010
18.78760350 12.64511000 4.14638700
16.13972040 13.12107320 5.66927790
18.80935620 10.20843700 7.58222880
17.06088060 10.03318500 7.83971280
17.87290380 11.55267960 8.28096810
19.02648960 15.79586280 7.83027360
20.25250830 14.51183700 7.69837515
18.61469700 14.12900800 8.27324040
16.67807640 15.61165300 5.58272190
20.00989530 16.10174940 5.12603370
15.91630500 8.84256500 3.28064670
18.22246050 9.20426540 2.55107625
17.01195420 5.17962640 5.62802850
15.30941070 6.95372100 5.35895190
19.63781010 6.93684820 6.19963770
19.47561150 5.38718760 4.31476200
20.99167890 8.55350900 4.42352760
20.67986400 7.79740940 2.95905360
15.02854050 5.79529360 2.79290370
16.22057340 4.62150680 2.89680360
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 4251 (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 : 322
total energy-change (2. order) : 0.1511261E+04 (-0.4353344E+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 = 15959.04297061
-Hartree energ DENC = -21476.37061902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04026177
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04685069
eigenvalues EBANDS = -1041.34831695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1511.26109929 eV
energy without entropy = 1511.21424860 energy(sigma->0) = 1511.24548239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256906E+04 (-0.1180103E+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 = 15959.04297061
-Hartree energ DENC = -21476.37061902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04026177
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05054663
eigenvalues EBANDS = -2298.25817071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.35494147 eV
energy without entropy = 254.30439484 energy(sigma->0) = 254.33809259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6085860E+03 (-0.6049140E+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 = 15959.04297061
-Hartree energ DENC = -21476.37061902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04026177
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02626756
eigenvalues EBANDS = -2906.81991324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.23108013 eV
energy without entropy = -354.25734769 energy(sigma->0) = -354.23983598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7887073E+02 (-0.7852742E+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 = 15959.04297061
-Hartree energ DENC = -21476.37061902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04026177
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03362247
eigenvalues EBANDS = -2985.69799632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.10180830 eV
energy without entropy = -433.13543078 energy(sigma->0) = -433.11301580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1859602E+01 (-0.1856277E+01)
number of electron 183.9999985 magnetization
augmentation part 8.2849011 magnetization
Broyden mixing:
rms(total) = 0.42593E+01 rms(broyden)= 0.42567E+01
rms(prec ) = 0.44186E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -21476.37061902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04026177
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03394804
eigenvalues EBANDS = -2987.55792373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96141015 eV
energy without entropy = -434.99535819 energy(sigma->0) = -434.97272616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4579629E+02 (-0.1484347E+02)
number of electron 183.9999990 magnetization
augmentation part 6.4061605 magnetization
Broyden mixing:
rms(total) = 0.20812E+01 rms(broyden)= 0.20804E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
1.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -21901.51905725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.30835609
PAW double counting = 10128.84160276 -9983.34435075
entropy T*S EENTRO = 0.04226181
eigenvalues EBANDS = -2536.77860442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.16511557 eV
energy without entropy = -389.20737738 energy(sigma->0) = -389.17920284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3458231E+01 (-0.1259610E+01)
number of electron 183.9999991 magnetization
augmentation part 6.1075265 magnetization
Broyden mixing:
rms(total) = 0.10358E+01 rms(broyden)= 0.10356E+01
rms(prec ) = 0.10605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
1.2913 1.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22041.97778925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52908505
PAW double counting = 15059.90201642 -14915.14390836
entropy T*S EENTRO = 0.04531842
eigenvalues EBANDS = -2400.34628268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.70688419 eV
energy without entropy = -385.75220261 energy(sigma->0) = -385.72199033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1426460E+01 (-0.1862141E+00)
number of electron 183.9999991 magnetization
augmentation part 6.2074073 magnetization
Broyden mixing:
rms(total) = 0.41797E+00 rms(broyden)= 0.41793E+00
rms(prec ) = 0.43643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
2.3198 1.0836 1.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22113.26951551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46388001
PAW double counting = 17265.22937207 -17120.68627051
entropy T*S EENTRO = 0.04546678
eigenvalues EBANDS = -2331.34803320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.28042415 eV
energy without entropy = -384.32589093 energy(sigma->0) = -384.29557974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5406440E+00 (-0.8176054E-01)
number of electron 183.9999989 magnetization
augmentation part 6.1724538 magnetization
Broyden mixing:
rms(total) = 0.14302E+00 rms(broyden)= 0.14276E+00
rms(prec ) = 0.16548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
2.3096 1.0676 1.0676 0.6859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22198.98401201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82615617
PAW double counting = 18989.99265406 -18845.77379157
entropy T*S EENTRO = 0.05204158
eigenvalues EBANDS = -2249.13750461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73978018 eV
energy without entropy = -383.79182176 energy(sigma->0) = -383.75712737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4089598E-01 (-0.6937412E-01)
number of electron 183.9999991 magnetization
augmentation part 6.1682387 magnetization
Broyden mixing:
rms(total) = 0.80199E-01 rms(broyden)= 0.79921E-01
rms(prec ) = 0.97349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
2.2458 1.4490 1.0484 1.0484 0.4722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22209.07623865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05597305
PAW double counting = 19001.92221657 -18857.67028616
entropy T*S EENTRO = 0.03413774
eigenvalues EBANDS = -2239.24936296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69888420 eV
energy without entropy = -383.73302194 energy(sigma->0) = -383.71026345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3225110E-01 (-0.4250834E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1648627 magnetization
Broyden mixing:
rms(total) = 0.55848E-01 rms(broyden)= 0.55818E-01
rms(prec ) = 0.71896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
2.1299 1.8786 1.0784 1.0784 0.7570 0.5621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22226.10322881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37631884
PAW double counting = 19001.23500615 -18856.91610947
entropy T*S EENTRO = 0.02966196
eigenvalues EBANDS = -2222.57295798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66663311 eV
energy without entropy = -383.69629507 energy(sigma->0) = -383.67652043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2210384E-01 (-0.3855736E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1628098 magnetization
Broyden mixing:
rms(total) = 0.42911E-01 rms(broyden)= 0.42844E-01
rms(prec ) = 0.56573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.3367 2.3367 1.1102 1.1102 0.9083 0.6302 0.4683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22241.93494036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66901035
PAW double counting = 18996.72157690 -18852.36014617
entropy T*S EENTRO = 0.03042384
eigenvalues EBANDS = -2207.05513003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64452926 eV
energy without entropy = -383.67495310 energy(sigma->0) = -383.65467054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1483348E-01 (-0.2581133E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1616767 magnetization
Broyden mixing:
rms(total) = 0.21073E-01 rms(broyden)= 0.21022E-01
rms(prec ) = 0.33262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
2.6311 2.6311 1.1094 1.1094 0.8925 0.8925 0.5777 0.4866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22258.23793588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94513821
PAW double counting = 18987.26638831 -18842.86653181
entropy T*S EENTRO = 0.02987190
eigenvalues EBANDS = -2191.05130272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62969578 eV
energy without entropy = -383.65956768 energy(sigma->0) = -383.63965308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8531538E-04 (-0.9822088E-03)
number of electron 183.9999990 magnetization
augmentation part 6.1603095 magnetization
Broyden mixing:
rms(total) = 0.16928E-01 rms(broyden)= 0.16923E-01
rms(prec ) = 0.25301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
3.0954 2.5407 1.0831 1.0831 1.0949 1.0949 1.0295 0.5639 0.4766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22271.17098248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12934576
PAW double counting = 18971.64773161 -18827.22437063
entropy T*S EENTRO = 0.02991932
eigenvalues EBANDS = -2178.32593024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62961047 eV
energy without entropy = -383.65952978 energy(sigma->0) = -383.63958357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8680484E-02 (-0.4573611E-03)
number of electron 183.9999990 magnetization
augmentation part 6.1585124 magnetization
Broyden mixing:
rms(total) = 0.12376E-01 rms(broyden)= 0.12367E-01
rms(prec ) = 0.18007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
4.0564 2.4701 1.9853 1.1922 1.0408 1.0408 1.0026 0.8433 0.4820 0.5871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22282.05798811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23885605
PAW double counting = 18954.03438782 -18809.59835177
entropy T*S EENTRO = 0.02967067
eigenvalues EBANDS = -2167.56954180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63829095 eV
energy without entropy = -383.66796162 energy(sigma->0) = -383.64818117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1355213E-01 (-0.6181546E-03)
number of electron 183.9999990 magnetization
augmentation part 6.1577962 magnetization
Broyden mixing:
rms(total) = 0.95784E-02 rms(broyden)= 0.95527E-02
rms(prec ) = 0.12075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
4.5396 2.4306 2.4306 1.1345 1.1345 1.0910 1.0910 1.0604 0.7675 0.5879
0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22293.22120094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32307034
PAW double counting = 18939.97734039 -18795.53429035
entropy T*S EENTRO = 0.02851712
eigenvalues EBANDS = -2156.50995584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65184308 eV
energy without entropy = -383.68036020 energy(sigma->0) = -383.66134879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1070251E-01 (-0.3769042E-03)
number of electron 183.9999990 magnetization
augmentation part 6.1575786 magnetization
Broyden mixing:
rms(total) = 0.68782E-02 rms(broyden)= 0.68700E-02
rms(prec ) = 0.84501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
4.7813 2.4177 2.4177 1.1890 1.1890 1.0846 1.0745 1.0745 0.7403 0.5719
0.4802 0.5319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22297.20463794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33403465
PAW double counting = 18939.35789670 -18794.91602743
entropy T*S EENTRO = 0.02802948
eigenvalues EBANDS = -2152.54651727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66254560 eV
energy without entropy = -383.69057508 energy(sigma->0) = -383.67188876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3891229E-02 (-0.3875184E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1577078 magnetization
Broyden mixing:
rms(total) = 0.58439E-02 rms(broyden)= 0.58427E-02
rms(prec ) = 0.72633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
5.1054 2.5270 2.5270 1.3982 1.3982 1.0203 1.0203 1.0245 1.0245 1.0152
0.7944 0.5884 0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22298.25860978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33249517
PAW double counting = 18940.30317885 -18795.85943108
entropy T*S EENTRO = 0.02752629
eigenvalues EBANDS = -2151.49627248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66643682 eV
energy without entropy = -383.69396311 energy(sigma->0) = -383.67561225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7164117E-02 (-0.5353270E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1577233 magnetization
Broyden mixing:
rms(total) = 0.35806E-02 rms(broyden)= 0.35788E-02
rms(prec ) = 0.48421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6323
6.4054 2.9963 2.3835 2.1309 1.0558 1.0558 1.1541 1.1541 0.9312 0.9312
0.4838 0.5923 0.7890 0.7890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22299.77922817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32794618
PAW double counting = 18946.02313661 -18801.57732145
entropy T*S EENTRO = 0.02672601
eigenvalues EBANDS = -2149.97953633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67360094 eV
energy without entropy = -383.70032695 energy(sigma->0) = -383.68250961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4432129E-02 (-0.4085627E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1578046 magnetization
Broyden mixing:
rms(total) = 0.27595E-02 rms(broyden)= 0.27587E-02
rms(prec ) = 0.37233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
6.6115 3.1790 2.3424 2.1431 1.1095 1.1095 1.1870 1.1382 1.0643 1.0643
0.8762 0.8762 0.7454 0.4839 0.5906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22300.78870745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32344662
PAW double counting = 18947.62881732 -18803.18142333
entropy T*S EENTRO = 0.02620266
eigenvalues EBANDS = -2148.97104509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67803307 eV
energy without entropy = -383.70423573 energy(sigma->0) = -383.68676729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2024841E-02 (-0.2424780E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1573470 magnetization
Broyden mixing:
rms(total) = 0.19146E-02 rms(broyden)= 0.19129E-02
rms(prec ) = 0.28155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
6.9002 3.5188 2.4222 2.4222 1.1686 1.1686 1.2193 1.2193 0.9993 0.9993
0.9572 0.9572 0.8181 0.8181 0.4839 0.5905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22300.90167000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32112495
PAW double counting = 18947.44086478 -18802.99452017
entropy T*S EENTRO = 0.02597467
eigenvalues EBANDS = -2148.85650834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68005791 eV
energy without entropy = -383.70603258 energy(sigma->0) = -383.68871613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.2016251E-02 (-0.7983454E-05)
number of electron 183.9999990 magnetization
augmentation part 6.1573591 magnetization
Broyden mixing:
rms(total) = 0.12306E-02 rms(broyden)= 0.12303E-02
rms(prec ) = 0.19978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7540
7.6055 4.0907 2.5496 2.5496 1.9013 1.0364 1.0364 1.1130 1.1130 1.1807
1.1807 0.8775 0.8775 0.4839 0.5905 0.8388 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22300.95405701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31538869
PAW double counting = 18947.80963254 -18803.36244850
entropy T*S EENTRO = 0.02576177
eigenvalues EBANDS = -2148.80102785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68207416 eV
energy without entropy = -383.70783593 energy(sigma->0) = -383.69066142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1457665E-02 (-0.1436796E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1573891 magnetization
Broyden mixing:
rms(total) = 0.71434E-03 rms(broyden)= 0.71320E-03
rms(prec ) = 0.12201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7659
7.7931 4.6911 2.6350 2.6350 1.9187 1.0374 1.0374 1.1925 1.1925 1.0614
1.0614 1.0004 1.0004 0.4839 0.5905 0.8474 0.8474 0.7611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22301.02223036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31262068
PAW double counting = 18947.58120791 -18803.13360342
entropy T*S EENTRO = 0.02558687
eigenvalues EBANDS = -2148.73178971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68353183 eV
energy without entropy = -383.70911869 energy(sigma->0) = -383.69206078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5133926E-03 (-0.1186045E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1574175 magnetization
Broyden mixing:
rms(total) = 0.65487E-03 rms(broyden)= 0.65399E-03
rms(prec ) = 0.90713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7756
8.0337 4.8122 2.8802 2.6056 2.0251 1.2604 1.2604 1.0318 1.0318 1.1594
1.1594 0.9964 0.9964 0.4839 0.5906 0.8775 0.8775 0.8949 0.7599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22300.96861489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31169360
PAW double counting = 18947.60033047 -18803.15295034
entropy T*S EENTRO = 0.02549442
eigenvalues EBANDS = -2148.78467468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68404522 eV
energy without entropy = -383.70953964 energy(sigma->0) = -383.69254336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1505652E-03 (-0.4322277E-05)
number of electron 183.9999990 magnetization
augmentation part 6.1572647 magnetization
Broyden mixing:
rms(total) = 0.69737E-03 rms(broyden)= 0.69642E-03
rms(prec ) = 0.83311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7608
8.1608 4.9893 3.1816 2.4859 2.0762 0.9912 0.9912 1.2340 1.2340 0.9808
0.9808 1.1967 1.1472 1.1472 0.4839 0.5905 0.8480 0.8480 0.8591 0.7896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22300.96027007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31235310
PAW double counting = 18946.78485383 -18802.33788063
entropy T*S EENTRO = 0.02546498
eigenvalues EBANDS = -2148.79339320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68419579 eV
energy without entropy = -383.70966077 energy(sigma->0) = -383.69268411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6926468E-04 (-0.5068775E-06)
number of electron 183.9999990 magnetization
augmentation part 6.1573125 magnetization
Broyden mixing:
rms(total) = 0.44194E-03 rms(broyden)= 0.44187E-03
rms(prec ) = 0.56042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8518
8.4630 5.8719 3.3030 2.4943 2.4943 1.6535 1.4183 1.0826 1.0826 1.1845
1.1845 1.1103 1.1103 0.4839 1.0029 1.0029 0.5905 0.8657 0.8657 0.7818
0.8404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22300.92281582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31166165
PAW double counting = 18946.65628676 -18802.20908453
entropy T*S EENTRO = 0.02545383
eigenvalues EBANDS = -2148.83044313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68426505 eV
energy without entropy = -383.70971888 energy(sigma->0) = -383.69274966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8013475E-04 (-0.7011682E-06)
number of electron 183.9999990 magnetization
augmentation part 6.1573561 magnetization
Broyden mixing:
rms(total) = 0.25928E-03 rms(broyden)= 0.25886E-03
rms(prec ) = 0.32247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8784
8.6535 6.2068 4.0469 2.6677 2.4395 2.0305 1.0354 1.0354 1.2292 1.2292
1.0431 1.0431 1.2560 0.4839 1.0277 1.0277 0.5905 0.9843 0.8556 0.8556
0.7635 0.8197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22300.88051665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31106487
PAW double counting = 18946.68514386 -18802.23785363
entropy T*S EENTRO = 0.02544266
eigenvalues EBANDS = -2148.87230250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68434518 eV
energy without entropy = -383.70978784 energy(sigma->0) = -383.69282607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3330802E-04 (-0.5774355E-06)
number of electron 183.9999990 magnetization
augmentation part 6.1573875 magnetization
Broyden mixing:
rms(total) = 0.28496E-03 rms(broyden)= 0.28486E-03
rms(prec ) = 0.31806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8066
8.6625 6.2288 4.0898 2.6818 2.4380 2.0407 1.0316 1.0316 1.2370 1.2370
1.0391 1.0391 1.2443 1.0220 1.0220 0.4839 0.5905 0.9909 0.8520 0.8520
0.7609 0.8173 0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22300.86800679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31122474
PAW double counting = 18946.62185350 -18802.17456739
entropy T*S EENTRO = 0.02543553
eigenvalues EBANDS = -2148.88499429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68437849 eV
energy without entropy = -383.70981402 energy(sigma->0) = -383.69285700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8888030E-05 (-0.1398470E-06)
number of electron 183.9999990 magnetization
augmentation part 6.1573875 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.04297061
-Hartree energ DENC = -22300.86528305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31132993
PAW double counting = 18946.68527162 -18802.23802085
entropy T*S EENTRO = 0.02543283
eigenvalues EBANDS = -2148.88779406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68438738 eV
energy without entropy = -383.70982021 energy(sigma->0) = -383.69286499
--------------------------------------------------------------------------------------------------------
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 -57.2060 2 -57.2411 3 -57.3491 4 -58.0400 5 -57.9496
6 -58.3580 7 -92.8700 8 -92.9291 9 -92.9933 10 -92.7816
11 -92.7501 12 -93.6660 13 -93.9462 14 -93.5324 15 -93.1791
16 -93.2821 17 -79.2052 18 -79.6111 19 -79.8950 20 -79.4996
21 -80.1149 22 -80.2444 23 -80.9249 24 -80.6194 25 -71.8922
26 -72.1155 27 -72.2661 28 -72.3398 29 -72.7896 30 -72.6000
31 -41.3268 32 -41.2401 33 -43.2955 34 -41.0563 35 -41.0161
36 -41.0816 37 -41.1813 38 -41.1837 39 -41.1886 40 -44.2089
41 -43.7242 42 -39.7738 43 -39.6835 44 -39.8194 45 -39.8080
46 -39.7264 47 -39.7663 48 -42.8440 49 -42.8563 50 -42.9698
51 -42.9832 52 -42.1414 53 -42.0691 54 -43.9809 55 -41.7452
56 -41.6943 57 -41.7826 58 -42.1710 59 -42.1405 60 -42.1216
61 -45.2196 62 -45.0328 63 -40.2712 64 -40.2395 65 -40.2411
66 -40.2027 67 -40.2118 68 -40.2143 69 -43.5250 70 -43.4887
71 -43.2760 72 -43.2953
E-fermi : -5.1229 XC(G=0): -1.0298 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4451 2.00000
2 -24.8995 2.00000
3 -24.6417 2.00000
4 -24.3962 2.00000
5 -24.1309 2.00000
6 -23.9268 2.00000
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89 -5.7218 2.00019
90 -5.7108 2.00026
91 -5.3399 2.06371
92 -5.2676 1.93584
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106 0.3478 0.00000
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110 0.5259 0.00000
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112 0.6199 0.00000
113 0.6317 0.00000
114 0.6930 0.00000
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122 0.9197 0.00000
123 0.9537 0.00000
124 0.9613 0.00000
125 0.9877 0.00000
126 1.0138 0.00000
127 1.0396 0.00000
128 1.0632 0.00000
129 1.1021 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
10.157 13.506 0.001 -0.003 -0.001 -0.002 0.009 0.004
13.506 17.958 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.297 -0.002 0.001 8.407 0.004 -0.002
-0.003 -0.004 -0.002 -4.292 -0.002 0.004 8.399 0.003
-0.001 -0.002 0.001 -0.002 -4.290 -0.002 0.003 8.396
-0.002 -0.003 8.407 0.004 -0.002 -18.585 -0.008 0.004
0.009 0.012 0.004 8.399 0.003 -0.008 -18.569 -0.007
0.004 0.006 -0.002 0.003 8.396 0.004 -0.007 -18.563
total augmentation occupancy for first ion, spin component: 1
7.292 -3.095 0.058 -0.172 -0.102 0.008 -0.027 -0.016
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0.058 -0.043 1.594 -0.002 0.001 0.139 0.005 -0.003
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-0.016 0.009 -0.003 0.003 0.126 -0.000 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 4748.99058 5458.51166 5751.52831 1833.18128 955.33591 -2180.26401
Hartree 6504.91041 7526.02533 8269.88939 1567.26449 782.71760 -1998.13247
E(xc) -723.08995 -723.85175 -725.07067 0.70071 0.41374 -0.18832
Local -13188.13124-14961.61481-16057.74637 -3374.67726 -1710.65508 4182.90446
n-local -65.28998 -62.79180 -66.49474 0.60383 0.46818 0.44665
augment 8.18071 9.77530 13.53681 -1.34438 -1.09206 -0.14839
Kinetic 2691.04062 2729.88458 2790.11216 -24.85330 -27.08504 -4.78459
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6261109 -11.2987386 -11.4823580 0.8753616 0.1032402 -0.1666637
in kB -1.8916571 -2.0113981 -2.0440860 0.1558316 0.0183788 -0.0296694
external PRESSURE = -1.9823804 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.91103 11.22150 6.19490 0.023133 0.010623 -0.021208
10.78305 8.98640 8.37291 0.039772 -0.017236 0.020188
13.68289 9.81957 5.90840 0.003586 -0.017681 0.005450
18.81951 12.63071 5.25107 0.012981 -0.008396 -0.000425
17.84718 10.74172 7.53735 -0.007687 0.000133 -0.010068
19.18496 14.74053 7.55768 0.009713 -0.002729 0.000388
10.21882 10.69105 7.85316 -0.242784 -0.051534 -0.043761
12.75797 11.43179 6.13089 -0.010682 0.003069 -0.007565
7.05852 10.74826 8.36422 -0.186843 -0.091541 0.084445
5.79220 9.02015 10.49090 -0.026035 0.034457 -0.058267
6.48103 7.83247 7.75288 -0.025676 0.048107 -0.004902
17.52747 11.38420 5.81302 -0.005941 0.089000 0.056872
18.64453 14.40001 5.79945 0.015198 0.015194 -0.003302
17.34481 8.88232 3.71277 -0.014932 0.101895 0.023791
16.41434 6.19539 4.71183 -0.028189 -0.021754 0.028549
19.36034 6.81527 4.73667 -0.021135 -0.008220 0.028565
10.61064 11.82622 8.99096 0.019391 0.033987 0.038695
8.56504 10.65506 7.74529 0.283784 0.009388 -0.043177
13.14994 12.13474 7.61134 0.010515 -0.031076 0.034677
13.13817 12.46937 4.88783 0.036217 -0.048802 -0.019916
16.03913 12.14069 5.73383 0.034552 -0.028197 0.005511
17.53471 10.09661 4.80534 -0.029671 -0.085301 -0.075672
16.99768 14.69698 5.62903 0.020966 0.008448 0.003856
19.47030 15.38955 4.74977 0.013923 0.026881 0.003386
6.46512 9.18643 8.87852 0.019723 0.036324 -0.000010
6.29828 8.25275 6.09488 -0.000439 -0.012225 -0.000906
4.27830 9.79952 10.79588 0.018153 -0.019221 0.016252
17.72074 7.32145 4.35956 0.055317 0.011482 0.001710
20.58928 7.74023 3.96903 -0.013930 0.001318 -0.005459
15.69819 5.33273 3.40534 0.008193 -0.002800 -0.067148
10.61714 10.50764 5.40746 -0.022766 -0.006401 0.004116
10.45013 12.19106 5.93760 -0.017829 -0.003235 0.001496
11.50749 12.19277 8.84834 0.013914 0.004001 0.002358
10.52277 8.21458 7.63306 -0.011640 0.004132 -0.008404
10.31118 8.71044 9.32831 -0.008145 0.000673 -0.002596
11.87346 8.96137 8.52334 -0.012175 -0.001548 0.002310
14.76293 10.01198 5.86428 -0.007858 -0.024971 0.007510
13.39946 9.33311 4.96351 -0.038978 -0.017454 -0.013538
13.49658 9.11065 6.72661 -0.039304 -0.024024 0.020853
14.07816 12.40887 7.70327 -0.004553 -0.032987 -0.006597
14.09560 12.46729 4.69713 -0.016038 -0.029547 -0.019636
7.00577 11.63257 9.56887 0.010911 0.011589 -0.009444
6.18930 11.31045 7.29089 0.007445 0.012848 -0.006181
5.59254 7.55801 10.70490 0.009450 0.000719 0.002074
6.73851 9.60395 11.48145 0.006890 0.003502 0.008036
7.77907 7.10036 7.84027 0.004116 -0.008120 -0.006807
5.35250 6.94085 8.15291 0.003251 -0.000232 0.001699
7.10906 8.54950 5.55745 -0.004691 0.006115 0.006733
5.45969 8.72539 5.76480 0.019630 -0.004158 0.009731
4.25596 10.79216 11.01783 0.005919 0.003552 -0.004114
3.43815 9.52488 10.29121 0.012282 0.001414 0.002243
19.82168 12.26468 5.53046 0.024459 0.013370 -0.016379
18.78760 12.64511 4.14639 0.021359 0.004620 0.001910
16.13972 13.12107 5.66928 0.027408 0.052871 -0.001058
18.80936 10.20844 7.58223 -0.005667 0.000689 0.009156
17.06088 10.03319 7.83971 -0.003500 0.010580 -0.006129
17.87290 11.55268 8.28097 -0.002156 0.003042 -0.002503
19.02649 15.79586 7.83027 0.002021 0.001370 0.001278
20.25251 14.51184 7.69838 0.002525 0.002799 0.008638
18.61470 14.12901 8.27324 0.001681 0.001522 -0.005467
16.67808 15.61165 5.58272 0.002046 -0.002767 -0.001982
20.00990 16.10175 5.12603 -0.004216 -0.002020 -0.013296
15.91631 8.84257 3.28065 0.000255 -0.004414 0.002694
18.22246 9.20427 2.55108 -0.001825 -0.005091 0.008672
17.01195 5.17963 5.62803 0.003208 -0.003517 0.002376
15.30941 6.95372 5.35895 -0.008783 0.004148 0.000039
19.63781 6.93685 6.19964 -0.003222 0.006368 -0.004324
19.47561 5.38719 4.31476 -0.000610 0.005338 -0.005356
20.99168 8.55351 4.42353 0.019510 0.023171 0.013935
20.67986 7.79741 2.95905 0.006090 0.003870 -0.027519
15.02854 5.79529 2.79290 0.024211 -0.028125 0.029486
16.22057 4.62151 2.89680 -0.025800 0.032717 0.023437
-----------------------------------------------------------------------------------
total drift: -0.016605 -0.033852 0.013095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6843873808 eV
energy without entropy= -383.7098202075 energy(sigma->0) = -383.69286499
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.181
2 0.672 1.504 0.017 2.194
3 0.673 1.507 0.017 2.197
4 0.671 1.494 0.013 2.179
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.667 0.958 0.332 1.957
8 0.674 0.961 0.316 1.951
9 0.673 0.967 0.277 1.917
10 0.678 0.980 0.236 1.895
11 0.679 0.980 0.237 1.896
12 0.664 0.957 0.335 1.956
13 0.672 0.959 0.317 1.948
14 0.671 0.964 0.276 1.911
15 0.679 0.983 0.237 1.898
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.244 2.945 0.010 4.199
20 1.247 2.939 0.011 4.197
21 1.244 2.948 0.010 4.202
22 1.230 2.989 0.004 4.223
23 1.240 2.957 0.010 4.207
24 1.245 2.945 0.010 4.200
25 0.975 2.189 0.006 3.170
26 0.961 2.240 0.014 3.215
27 0.964 2.232 0.014 3.210
28 0.974 2.196 0.006 3.177
29 0.959 2.244 0.014 3.217
30 0.963 2.234 0.014 3.212
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 0.156
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 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 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 0.160
54 0.146 0.006 0.000 0.152
55 0.161 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 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 311.855
User time (sec): 307.425
System time (sec): 4.430
Elapsed time (sec): 311.917
Maximum memory used (kb): 2854624.
Average memory used (kb): N/A
Minor page faults: 237687
Major page faults: 0
Voluntary context switches: 3381