iterations/neb0_image03_iter10_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 00:50:01
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 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.611 0.621 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.337 0.578 0.608- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.408 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.73 16 1.75 15 1.76
29 0.622 0.601 0.299- 69 1.02 70 1.02 16 1.72
30 0.694 0.614 0.634- 72 1.01 71 1.01 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.408 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.660- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.274- 29 1.02
71 0.716 0.577 0.652- 30 1.01
72 0.711 0.653 0.607- 30 1.01
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)
0.352967120 0.550247540 0.422167630
0.365555270 0.441268770 0.568641960
0.457226850 0.534869980 0.411696820
0.589009640 0.332401640 0.309720270
0.525003950 0.374585270 0.463333880
0.512164480 0.232703490 0.268170750
0.333916230 0.517233370 0.533248850
0.408185320 0.592468560 0.417944080
0.228686570 0.500862270 0.555895970
0.172980760 0.417854250 0.679103070
0.224603830 0.352143510 0.523321320
0.584239390 0.365930650 0.426735480
0.573052470 0.243336870 0.291727160
0.650624910 0.485807590 0.460352720
0.641564900 0.594556860 0.597708750
0.611159520 0.620549270 0.408519050
0.337167240 0.577512220 0.608487940
0.280964370 0.495315200 0.525262570
0.409819720 0.636740680 0.513096530
0.408498600 0.643370220 0.330187730
0.612911060 0.316882670 0.494747420
0.606854390 0.440993810 0.431680780
0.588251570 0.204688760 0.386050760
0.602733110 0.206278860 0.211896980
0.209037400 0.422139170 0.587317720
0.225826230 0.364605440 0.409773080
0.125463090 0.466183920 0.672008470
0.635079590 0.566845170 0.487363250
0.622230910 0.601425450 0.298688640
0.694424960 0.614343240 0.634083380
0.352514780 0.509813240 0.372130080
0.328017810 0.587379090 0.400168800
0.360949430 0.609672830 0.595417540
0.362225040 0.400277850 0.520133920
0.352882730 0.423208480 0.633135510
0.401270690 0.452250580 0.576904310
0.489040570 0.562444450 0.410962180
0.455817140 0.504224170 0.350758130
0.458187910 0.500695400 0.469113970
0.435034440 0.666123990 0.523360420
0.436858420 0.652085090 0.301408900
0.222895750 0.546524970 0.633884730
0.203162040 0.527431970 0.478175390
0.160107050 0.346121200 0.687319130
0.196025540 0.442159820 0.761045000
0.270524730 0.330457890 0.548255860
0.191486000 0.298734130 0.543667830
0.252283020 0.388521320 0.381812330
0.197353470 0.375197060 0.375765710
0.125291140 0.513780740 0.695773210
0.102807840 0.460190020 0.622234080
0.569596260 0.364172210 0.263754230
0.624338750 0.337549800 0.290122860
0.611313610 0.269766680 0.477216660
0.505927470 0.407544810 0.418761540
0.523757400 0.396126270 0.530801000
0.508195370 0.325719750 0.465687650
0.502844330 0.179595470 0.263534150
0.502908840 0.256862650 0.204813850
0.491747060 0.255595970 0.320922920
0.591038430 0.156360930 0.383806510
0.589569380 0.202314720 0.153149450
0.672634360 0.457056360 0.541043310
0.682319990 0.485439230 0.383714960
0.614056640 0.656665240 0.604433130
0.625213970 0.541580020 0.659507190
0.561434920 0.619757060 0.416035580
0.628176890 0.689410270 0.426456100
0.605895680 0.562770930 0.268682620
0.653961290 0.604838720 0.274423160
0.715695120 0.577220200 0.651905470
0.711267220 0.653340070 0.606953920
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)
0.35296712 0.55024754 0.42216763
0.36555527 0.44126877 0.56864196
0.45722685 0.53486998 0.41169682
0.58900964 0.33240164 0.30972027
0.52500395 0.37458527 0.46333388
0.51216448 0.23270349 0.26817075
0.33391623 0.51723337 0.53324885
0.40818532 0.59246856 0.41794408
0.22868657 0.50086227 0.55589597
0.17298076 0.41785425 0.67910307
0.22460383 0.35214351 0.52332132
0.58423939 0.36593065 0.42673548
0.57305247 0.24333687 0.29172716
0.65062491 0.48580759 0.46035272
0.64156490 0.59455686 0.59770875
0.61115952 0.62054927 0.40851905
0.33716724 0.57751222 0.60848794
0.28096437 0.49531520 0.52526257
0.40981972 0.63674068 0.51309653
0.40849860 0.64337022 0.33018773
0.61291106 0.31688267 0.49474742
0.60685439 0.44099381 0.43168078
0.58825157 0.20468876 0.38605076
0.60273311 0.20627886 0.21189698
0.20903740 0.42213917 0.58731772
0.22582623 0.36460544 0.40977308
0.12546309 0.46618392 0.67200847
0.63507959 0.56684517 0.48736325
0.62223091 0.60142545 0.29868864
0.69442496 0.61434324 0.63408338
0.35251478 0.50981324 0.37213008
0.32801781 0.58737909 0.40016880
0.36094943 0.60967283 0.59541754
0.36222504 0.40027785 0.52013392
0.35288273 0.42320848 0.63313551
0.40127069 0.45225058 0.57690431
0.48904057 0.56244445 0.41096218
0.45581714 0.50422417 0.35075813
0.45818791 0.50069540 0.46911397
0.43503444 0.66612399 0.52336042
0.43685842 0.65208509 0.30140890
0.22289575 0.54652497 0.63388473
0.20316204 0.52743197 0.47817539
0.16010705 0.34612120 0.68731913
0.19602554 0.44215982 0.76104500
0.27052473 0.33045789 0.54825586
0.19148600 0.29873413 0.54366783
0.25228302 0.38852132 0.38181233
0.19735347 0.37519706 0.37576571
0.12529114 0.51378074 0.69577321
0.10280784 0.46019002 0.62223408
0.56959626 0.36417221 0.26375423
0.62433875 0.33754980 0.29012286
0.61131361 0.26976668 0.47721666
0.50592747 0.40754481 0.41876154
0.52375740 0.39612627 0.53080100
0.50819537 0.32571975 0.46568765
0.50284433 0.17959547 0.26353415
0.50290884 0.25686265 0.20481385
0.49174706 0.25559597 0.32092292
0.59103843 0.15636093 0.38380651
0.58956938 0.20231472 0.15314945
0.67263436 0.45705636 0.54104331
0.68231999 0.48543923 0.38371496
0.61405664 0.65666524 0.60443313
0.62521397 0.54158002 0.65950719
0.56143492 0.61975706 0.41603558
0.62817689 0.68941027 0.42645610
0.60589568 0.56277093 0.26868262
0.65396129 0.60483872 0.27442316
0.71569512 0.57722020 0.65190547
0.71126722 0.65334007 0.60695392
position of ions in cartesian coordinates (Angst):
10.58901360 11.00495080 6.33251445
10.96665810 8.82537540 8.52962940
13.71680550 10.69739960 6.17545230
17.67028920 6.64803280 4.64580405
15.75011850 7.49170540 6.95000820
15.36493440 4.65406980 4.02256125
10.01748690 10.34466740 7.99873275
12.24555960 11.84937120 6.26916120
6.86059710 10.01724540 8.33843955
5.18942280 8.35708500 10.18654605
6.73811490 7.04287020 7.84981980
17.52718170 7.31861300 6.40103220
17.19157410 4.86673740 4.37590740
19.51874730 9.71615180 6.90529080
19.24694700 11.89113720 8.96563125
18.33478560 12.41098540 6.12778575
10.11501720 11.55024440 9.12731910
8.42893110 9.90630400 7.87893855
12.29459160 12.73481360 7.69644795
12.25495800 12.86740440 4.95281595
18.38733180 6.33765340 7.42121130
18.20563170 8.81987620 6.47521170
17.64754710 4.09377520 5.79076140
18.08199330 4.12557720 3.17845470
6.27112200 8.44278340 8.80976580
6.77478690 7.29210880 6.14659620
3.76389270 9.32367840 10.08012705
19.05238770 11.33690340 7.31044875
18.66692730 12.02850900 4.48032960
20.83274880 12.28686480 9.51125070
10.57544340 10.19626480 5.58195120
9.84053430 11.74758180 6.00253200
10.82848290 12.19345660 8.93126310
10.86675120 8.00555700 7.80200880
10.58648190 8.46416960 9.49703265
12.03812070 9.04501160 8.65356465
14.67121710 11.24888900 6.16443270
13.67451420 10.08448340 5.26137195
13.74563730 10.01390800 7.03670955
13.05103320 13.32247980 7.85040630
13.10575260 13.04170180 4.52113350
6.68687250 10.93049940 9.50827095
6.09486120 10.54863940 7.17263085
4.80321150 6.92242400 10.30978695
5.88076620 8.84319640 11.41567500
8.11574190 6.60915780 8.22383790
5.74458000 5.97468260 8.15501745
7.56849060 7.77042640 5.72718495
5.92060410 7.50394120 5.63648565
3.75873420 10.27561480 10.43659815
3.08423520 9.20380040 9.33351120
17.08788780 7.28344420 3.95631345
18.73016250 6.75099600 4.35184290
18.33940830 5.39533360 7.15824990
15.17782410 8.15089620 6.28142310
15.71272200 7.92252540 7.96201500
15.24586110 6.51439500 6.98531475
15.08532990 3.59190940 3.95301225
15.08726520 5.13725300 3.07220775
14.75241180 5.11191940 4.81384380
17.73115290 3.12721860 5.75709765
17.68708140 4.04629440 2.29724175
20.17903080 9.14112720 8.11564965
20.46959970 9.70878460 5.75572440
18.42169920 13.13330480 9.06649695
18.75641910 10.83160040 9.89260785
16.84304760 12.39514120 6.24053370
18.84530670 13.78820540 6.39684150
18.17687040 11.25541860 4.03023930
19.61883870 12.09677440 4.11634740
21.47085360 11.54440400 9.77858205
21.33801660 13.06680140 9.10430880
--------------------------------------------------------------------------------------------------------
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 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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 2397
Maximum index for augmentation-charges 4255 (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) : 0.1618558E+04 (-0.4227585E+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 = 14650.02491842
-Hartree energ DENC = -20168.27664713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69208494
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02718414
eigenvalues EBANDS = -932.70495547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.55816880 eV
energy without entropy = 1618.58535294 energy(sigma->0) = 1618.56723018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320938E+04 (-0.1243660E+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 = 14650.02491842
-Hartree energ DENC = -20168.27664713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69208494
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05065865
eigenvalues EBANDS = -2253.72032545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.62064161 eV
energy without entropy = 297.56998296 energy(sigma->0) = 297.60375539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549985E+03 (-0.6513966E+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 = 14650.02491842
-Hartree energ DENC = -20168.27664713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69208494
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01684533
eigenvalues EBANDS = -2908.68498192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.37782817 eV
energy without entropy = -357.39467351 energy(sigma->0) = -357.38344329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7604801E+02 (-0.7572948E+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 = 14650.02491842
-Hartree energ DENC = -20168.27664713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69208494
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045555
eigenvalues EBANDS = -2984.74660227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42583831 eV
energy without entropy = -433.45629386 energy(sigma->0) = -433.43599016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1738742E+01 (-0.1736536E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2982750 magnetization
Broyden mixing:
rms(total) = 0.42687E+01 rms(broyden)= 0.42661E+01
rms(prec ) = 0.44291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20168.27664713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69208494
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03071268
eigenvalues EBANDS = -2986.48560120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16458010 eV
energy without entropy = -435.19529279 energy(sigma->0) = -435.17481766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4607008E+02 (-0.1514502E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3943270 magnetization
Broyden mixing:
rms(total) = 0.20834E+01 rms(broyden)= 0.20826E+01
rms(prec ) = 0.21212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20595.39650837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.06048709
PAW double counting = 10129.75057154 -9984.27107111
entropy T*S EENTRO = 0.04366512
eigenvalues EBANDS = -2533.54826830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09450003 eV
energy without entropy = -389.13816514 energy(sigma->0) = -389.10905507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3496841E+01 (-0.1236648E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1024633 magnetization
Broyden mixing:
rms(total) = 0.10437E+01 rms(broyden)= 0.10434E+01
rms(prec ) = 0.10689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20734.88875806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.23776561
PAW double counting = 15027.29445440 -14882.52884336
entropy T*S EENTRO = 0.04496969
eigenvalues EBANDS = -2398.02387132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59765904 eV
energy without entropy = -385.64262873 energy(sigma->0) = -385.61264893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1440365E+01 (-0.2660971E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1983287 magnetization
Broyden mixing:
rms(total) = 0.43206E+00 rms(broyden)= 0.43198E+00
rms(prec ) = 0.45074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.2498 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20805.64406136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24860406
PAW double counting = 17263.28960552 -17118.73594418
entropy T*S EENTRO = 0.02576956
eigenvalues EBANDS = -2329.60789174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15729414 eV
energy without entropy = -384.18306369 energy(sigma->0) = -384.16588399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5601199E+00 (-0.8418343E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1697967 magnetization
Broyden mixing:
rms(total) = 0.11859E+00 rms(broyden)= 0.11838E+00
rms(prec ) = 0.13913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
2.3009 1.0993 0.9646 0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20885.01421674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37455531
PAW double counting = 18915.88941094 -18771.63314162
entropy T*S EENTRO = 0.02863125
eigenvalues EBANDS = -2253.50903741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59717426 eV
energy without entropy = -383.62580551 energy(sigma->0) = -383.60671801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5986919E-01 (-0.3919477E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1597211 magnetization
Broyden mixing:
rms(total) = 0.81437E-01 rms(broyden)= 0.81245E-01
rms(prec ) = 0.97361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
2.2523 1.3528 1.0221 1.0221 0.6068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20903.22943545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93841712
PAW double counting = 19017.31885390 -18873.03540800
entropy T*S EENTRO = 0.03283766
eigenvalues EBANDS = -2235.82919432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53730507 eV
energy without entropy = -383.57014273 energy(sigma->0) = -383.54825095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2889161E-01 (-0.3354666E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1563206 magnetization
Broyden mixing:
rms(total) = 0.68415E-01 rms(broyden)= 0.68364E-01
rms(prec ) = 0.83092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
2.2294 1.5648 1.1055 1.1055 0.8803 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20915.80327781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18988182
PAW double counting = 19008.38147715 -18864.04673912
entropy T*S EENTRO = 0.04381024
eigenvalues EBANDS = -2223.54018976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50841346 eV
energy without entropy = -383.55222370 energy(sigma->0) = -383.52301687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.7095363E-03 (-0.3700746E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1535956 magnetization
Broyden mixing:
rms(total) = 0.10745E+00 rms(broyden)= 0.10709E+00
rms(prec ) = 0.12257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
2.3604 2.3604 1.1399 1.1399 0.9324 0.5520 0.5520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20933.30252222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53566593
PAW double counting = 19009.75111390 -18865.36532805
entropy T*S EENTRO = 0.04025959
eigenvalues EBANDS = -2206.43351708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50770392 eV
energy without entropy = -383.54796351 energy(sigma->0) = -383.52112379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2457334E-01 (-0.1619309E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1539599 magnetization
Broyden mixing:
rms(total) = 0.84896E-01 rms(broyden)= 0.84505E-01
rms(prec ) = 0.94028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
2.3457 2.3457 1.1713 1.1713 1.0185 0.5135 0.5135 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20946.82287760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76286852
PAW double counting = 18989.58175587 -18845.14584729
entropy T*S EENTRO = 0.04162602
eigenvalues EBANDS = -2193.16728011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48313059 eV
energy without entropy = -383.52475660 energy(sigma->0) = -383.49700592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.6105307E-02 (-0.3290654E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1532538 magnetization
Broyden mixing:
rms(total) = 0.43991E-01 rms(broyden)= 0.43865E-01
rms(prec ) = 0.52340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
2.6857 2.6857 1.1028 1.1028 0.9297 0.9297 0.6201 0.6201 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20949.15091791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80480791
PAW double counting = 18992.10724140 -18847.67007333
entropy T*S EENTRO = 0.03949127
eigenvalues EBANDS = -2190.87419864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47702528 eV
energy without entropy = -383.51651655 energy(sigma->0) = -383.49018904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3268261E-02 (-0.9525034E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1516384 magnetization
Broyden mixing:
rms(total) = 0.23089E-01 rms(broyden)= 0.22915E-01
rms(prec ) = 0.29787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
2.7396 2.7396 1.1111 1.1111 1.0540 1.0540 0.7362 0.6410 0.6410 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20960.15800376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96423087
PAW double counting = 18967.80682567 -18823.34564846
entropy T*S EENTRO = 0.04029555
eigenvalues EBANDS = -2180.05461744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48029354 eV
energy without entropy = -383.52058909 energy(sigma->0) = -383.49372539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7701183E-02 (-0.5631186E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1493365 magnetization
Broyden mixing:
rms(total) = 0.22944E-01 rms(broyden)= 0.22937E-01
rms(prec ) = 0.28350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2432
3.3402 2.5447 1.3673 1.3673 1.0334 1.0334 0.9528 0.6134 0.6134 0.5664
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20965.24950668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01823033
PAW double counting = 18959.80167838 -18815.33985480
entropy T*S EENTRO = 0.04013017
eigenvalues EBANDS = -2175.02529613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48799472 eV
energy without entropy = -383.52812489 energy(sigma->0) = -383.50137145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1130106E-01 (-0.1424426E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1495568 magnetization
Broyden mixing:
rms(total) = 0.20091E-01 rms(broyden)= 0.19982E-01
rms(prec ) = 0.23799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
3.7726 2.4693 1.6678 1.0822 1.0822 1.2192 1.2192 0.9373 0.6106 0.6106
0.5120 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20973.13896657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08749848
PAW double counting = 18944.67264019 -18800.20333864
entropy T*S EENTRO = 0.04113344
eigenvalues EBANDS = -2167.22488670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49929578 eV
energy without entropy = -383.54042923 energy(sigma->0) = -383.51300693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1051494E-01 (-0.3108849E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1494504 magnetization
Broyden mixing:
rms(total) = 0.10441E-01 rms(broyden)= 0.10346E-01
rms(prec ) = 0.12601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
4.5953 2.4261 2.2520 1.3587 1.3587 1.0701 1.0701 0.8426 0.8426 0.6116
0.6116 0.5084 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20979.05573250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13006883
PAW double counting = 18939.68215709 -18795.21098228
entropy T*S EENTRO = 0.03958549
eigenvalues EBANDS = -2161.36153137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50981072 eV
energy without entropy = -383.54939621 energy(sigma->0) = -383.52300588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9408736E-02 (-0.1376350E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1495969 magnetization
Broyden mixing:
rms(total) = 0.74882E-02 rms(broyden)= 0.74856E-02
rms(prec ) = 0.87062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4124
5.2542 2.4285 2.4285 1.3232 1.2616 1.2616 1.0655 1.0655 0.8549 0.8549
0.6136 0.6136 0.5048 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20983.19906414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14870502
PAW double counting = 18936.21370045 -18791.74178820
entropy T*S EENTRO = 0.03986735
eigenvalues EBANDS = -2157.24726395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51921946 eV
energy without entropy = -383.55908681 energy(sigma->0) = -383.53250857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.5769052E-02 (-0.9194500E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1489936 magnetization
Broyden mixing:
rms(total) = 0.38270E-02 rms(broyden)= 0.38101E-02
rms(prec ) = 0.47847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
5.8270 2.5512 2.5512 1.6137 1.6137 1.0416 1.0416 1.0700 0.9971 0.9971
0.8022 0.6131 0.6131 0.5006 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20984.89053461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15267208
PAW double counting = 18938.12388459 -18793.65190707
entropy T*S EENTRO = 0.03966278
eigenvalues EBANDS = -2155.56539029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52498851 eV
energy without entropy = -383.56465129 energy(sigma->0) = -383.53820943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5371971E-02 (-0.2939902E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1489280 magnetization
Broyden mixing:
rms(total) = 0.26478E-02 rms(broyden)= 0.26468E-02
rms(prec ) = 0.32826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
6.3626 3.0147 2.4536 1.7032 1.7032 1.0593 1.0593 1.1117 1.0856 1.0856
0.6136 0.6136 0.7737 0.7737 0.5014 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20985.81546408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14774981
PAW double counting = 18941.71653538 -18797.24376458
entropy T*S EENTRO = 0.03968811
eigenvalues EBANDS = -2154.64172913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53036048 eV
energy without entropy = -383.57004859 energy(sigma->0) = -383.54358985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3382293E-02 (-0.1487764E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1488879 magnetization
Broyden mixing:
rms(total) = 0.25653E-02 rms(broyden)= 0.25636E-02
rms(prec ) = 0.30664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5883
7.1641 3.2727 2.1506 1.9582 1.9582 1.5473 1.0902 1.0902 1.1093 1.1093
0.6133 0.6133 0.9600 0.8104 0.8104 0.5010 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20986.31828445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14366083
PAW double counting = 18943.99542133 -18799.52283799
entropy T*S EENTRO = 0.03961150
eigenvalues EBANDS = -2154.13793801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53374277 eV
energy without entropy = -383.57335427 energy(sigma->0) = -383.54694660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2811105E-02 (-0.1525629E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1490403 magnetization
Broyden mixing:
rms(total) = 0.20197E-02 rms(broyden)= 0.19999E-02
rms(prec ) = 0.23225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6303
7.6610 3.9338 2.3592 2.3592 1.3889 1.3889 1.1331 1.1331 1.2868 1.0601
1.0601 0.6131 0.6131 0.9278 0.9278 0.7560 0.5009 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20986.55748069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13667610
PAW double counting = 18943.66675981 -18799.19347316
entropy T*S EENTRO = 0.03985545
eigenvalues EBANDS = -2153.89551540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53655388 eV
energy without entropy = -383.57640933 energy(sigma->0) = -383.54983903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1356255E-02 (-0.7848196E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489497 magnetization
Broyden mixing:
rms(total) = 0.80532E-03 rms(broyden)= 0.80120E-03
rms(prec ) = 0.93483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
7.8211 4.1448 2.4197 2.4197 1.5660 1.5660 1.1941 1.1941 1.1102 1.1102
1.1080 1.1080 0.6132 0.6132 0.8413 0.8413 0.7089 0.5009 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20986.68279294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13511257
PAW double counting = 18945.47187584 -18800.99867659
entropy T*S EENTRO = 0.03972592
eigenvalues EBANDS = -2153.76977896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53791013 eV
energy without entropy = -383.57763606 energy(sigma->0) = -383.55115211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4653558E-03 (-0.2827310E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1488888 magnetization
Broyden mixing:
rms(total) = 0.10212E-02 rms(broyden)= 0.10193E-02
rms(prec ) = 0.11227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
8.2107 4.4577 2.5488 2.5488 1.8229 1.8229 1.0688 1.0688 1.1166 1.0810
1.0810 0.9870 0.9870 0.6131 0.6131 0.9087 0.9087 0.7635 0.5009 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20986.69625281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13437817
PAW double counting = 18945.12427673 -18800.65109708
entropy T*S EENTRO = 0.03968745
eigenvalues EBANDS = -2153.75599196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53837549 eV
energy without entropy = -383.57806294 energy(sigma->0) = -383.55160464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3338169E-03 (-0.8957047E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1488886 magnetization
Broyden mixing:
rms(total) = 0.62707E-03 rms(broyden)= 0.62694E-03
rms(prec ) = 0.69738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7086
8.5478 5.0464 2.7012 2.7012 1.8719 1.8719 1.1396 1.1396 1.0117 1.0117
1.0847 1.0847 1.0775 1.0235 0.9264 0.9264 0.6132 0.6132 0.7436 0.2430
0.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20986.70653210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13371783
PAW double counting = 18944.30676965 -18799.83360693
entropy T*S EENTRO = 0.03969764
eigenvalues EBANDS = -2153.74537941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53870930 eV
energy without entropy = -383.57840694 energy(sigma->0) = -383.55194185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1909486E-03 (-0.1361664E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489116 magnetization
Broyden mixing:
rms(total) = 0.26876E-03 rms(broyden)= 0.26667E-03
rms(prec ) = 0.31312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
8.5792 5.2198 2.6992 2.6992 1.9480 1.9480 1.0728 1.0728 1.2246 1.2246
1.0997 1.0997 1.0927 1.0927 0.6131 0.6131 0.2430 1.0038 0.8478 0.8478
0.5009 0.7403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20986.70320914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13320235
PAW double counting = 18943.83857526 -18799.36543781
entropy T*S EENTRO = 0.03970215
eigenvalues EBANDS = -2153.74835708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53890025 eV
energy without entropy = -383.57860241 energy(sigma->0) = -383.55213430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7793101E-04 (-0.2816138E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489161 magnetization
Broyden mixing:
rms(total) = 0.18520E-03 rms(broyden)= 0.18422E-03
rms(prec ) = 0.21567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7447
8.7517 5.6100 3.2520 2.5453 2.1619 1.8771 1.8771 1.0867 1.0867 1.2319
1.0396 1.0396 1.0981 1.0981 0.2430 0.6131 0.6131 1.1047 0.5009 0.8540
0.8540 0.8431 0.7462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20986.70311477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13324130
PAW double counting = 18943.87787357 -18799.40477272
entropy T*S EENTRO = 0.03971185
eigenvalues EBANDS = -2153.74854143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53897818 eV
energy without entropy = -383.57869003 energy(sigma->0) = -383.55221547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.6288811E-04 (-0.2601353E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489197 magnetization
Broyden mixing:
rms(total) = 0.24580E-03 rms(broyden)= 0.24536E-03
rms(prec ) = 0.26828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7363
8.8122 5.8114 3.3184 2.2573 2.1159 2.0511 2.0511 1.0640 1.0640 1.0956
1.0956 1.2643 1.1381 1.1381 0.2430 0.6131 0.6131 0.9821 0.9821 0.9988
0.8600 0.8600 0.5009 0.7414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20986.70127412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13325343
PAW double counting = 18943.82497874 -18799.35184640
entropy T*S EENTRO = 0.03971847
eigenvalues EBANDS = -2153.75049520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53904107 eV
energy without entropy = -383.57875955 energy(sigma->0) = -383.55228056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1522715E-04 (-0.8032230E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489194 magnetization
Broyden mixing:
rms(total) = 0.15094E-03 rms(broyden)= 0.15080E-03
rms(prec ) = 0.16740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
8.8678 6.0608 3.7163 2.5670 2.5670 1.8351 1.8351 1.4574 1.4574 1.1136
1.1136 0.2430 0.6131 0.6131 1.0450 1.0450 1.0778 1.0778 1.0579 1.0579
0.5009 0.8576 0.8576 0.8800 0.7431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20986.70124959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13328037
PAW double counting = 18943.89983757 -18799.42670977
entropy T*S EENTRO = 0.03971450
eigenvalues EBANDS = -2153.75055339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53905630 eV
energy without entropy = -383.57877080 energy(sigma->0) = -383.55229447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1899799E-04 (-0.1007393E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489050 magnetization
Broyden mixing:
rms(total) = 0.89622E-04 rms(broyden)= 0.89231E-04
rms(prec ) = 0.97114E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7532
8.9039 6.1948 3.9847 2.5729 2.5729 1.8156 1.8156 1.2831 1.2831 1.0881
1.0881 0.2430 0.6131 0.6131 1.0657 1.0657 1.1612 1.1612 1.1426 1.1426
0.5009 0.9762 0.8970 0.8276 0.8276 0.7420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20986.70281525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13339473
PAW double counting = 18943.90442216 -18799.43133250
entropy T*S EENTRO = 0.03970731
eigenvalues EBANDS = -2153.74907577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53907530 eV
energy without entropy = -383.57878261 energy(sigma->0) = -383.55231107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4192851E-05 (-0.2225804E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489050 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.02491842
-Hartree energ DENC = -20986.70203257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13335625
PAW double counting = 18943.88712241 -18799.41402687
entropy T*S EENTRO = 0.03970373
eigenvalues EBANDS = -2153.74982645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53907949 eV
energy without entropy = -383.57878322 energy(sigma->0) = -383.55231407
--------------------------------------------------------------------------------------------------------
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 -57.6037 2 -57.5293 3 -57.9153 4 -57.7057 5 -57.6256
6 -58.0329 7 -93.1762 8 -93.4729 9 -93.2782 10 -92.9969
11 -92.9514 12 -93.2460 13 -93.6008 14 -93.2927 15 -93.0270
16 -93.1642 17 -79.4799 18 -79.9140 19 -80.4109 20 -80.1648
21 -79.5628 22 -79.9258 23 -80.5139 24 -80.2980 25 -72.1621
26 -72.3463 27 -72.4882 28 -72.1536 29 -72.6359 30 -72.3792
31 -41.7072 32 -41.6271 33 -43.5319 34 -41.3403 35 -41.2882
36 -41.3712 37 -41.7090 38 -41.7428 39 -41.6843 40 -44.7613
41 -44.5880 42 -40.0388 43 -39.9335 44 -39.9983 45 -39.9911
46 -39.9078 47 -39.9882 48 -43.0604 49 -43.0776 50 -43.1831
51 -43.2013 52 -41.8312 53 -41.7346 54 -43.6393 55 -41.4635
56 -41.4052 57 -41.4755 58 -41.8187 59 -41.8707 60 -41.8026
61 -44.8255 62 -44.7359 63 -40.0595 64 -40.0217 65 -40.0891
66 -40.0542 67 -40.1277 68 -40.1430 69 -43.3060 70 -43.2745
71 -43.1341 72 -43.1507
E-fermi : -5.3367 XC(G=0): -1.0406 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0766 2.00000
2 -24.9241 2.00000
3 -24.5155 2.00000
4 -24.4184 2.00000
5 -24.2631 2.00000
6 -24.2091 2.00000
7 -23.7354 2.00000
8 -23.6851 2.00000
9 -20.8045 2.00000
10 -20.6738 2.00000
11 -20.5543 2.00000
12 -20.4903 2.00000
13 -19.8044 2.00000
14 -19.7225 2.00000
15 -17.3313 2.00000
16 -17.2223 2.00000
17 -16.8409 2.00000
18 -16.7368 2.00000
19 -16.4398 2.00000
20 -16.3485 2.00000
21 -13.7497 2.00000
22 -13.7341 2.00000
23 -13.4686 2.00000
24 -13.3345 2.00000
25 -13.0113 2.00000
26 -12.9633 2.00000
27 -12.5495 2.00000
28 -12.4180 2.00000
29 -12.4121 2.00000
30 -12.3287 2.00000
31 -11.8252 2.00000
32 -11.7547 2.00000
33 -11.6832 2.00000
34 -11.6039 2.00000
35 -11.5438 2.00000
36 -11.4735 2.00000
37 -10.7251 2.00000
38 -10.6296 2.00000
39 -10.3214 2.00000
40 -10.2300 2.00000
41 -10.0435 2.00000
42 -9.9867 2.00000
43 -9.8864 2.00000
44 -9.8100 2.00000
45 -9.8032 2.00000
46 -9.7804 2.00000
47 -9.7111 2.00000
48 -9.6336 2.00000
49 -9.5542 2.00000
50 -9.4998 2.00000
51 -9.3760 2.00000
52 -9.3365 2.00000
53 -9.2784 2.00000
54 -9.1791 2.00000
55 -9.1692 2.00000
56 -9.1071 2.00000
57 -8.8447 2.00000
58 -8.8088 2.00000
59 -8.7554 2.00000
60 -8.7072 2.00000
61 -8.6350 2.00000
62 -8.4834 2.00000
63 -8.3187 2.00000
64 -8.2563 2.00000
65 -8.2258 2.00000
66 -8.1447 2.00000
67 -8.0320 2.00000
68 -8.0231 2.00000
69 -7.8600 2.00000
70 -7.7906 2.00000
71 -7.7404 2.00000
72 -7.5572 2.00000
73 -7.4849 2.00000
74 -7.3970 2.00000
75 -7.3231 2.00000
76 -7.2456 2.00000
77 -7.2097 2.00000
78 -7.1295 2.00000
79 -7.0854 2.00000
80 -7.0145 2.00000
81 -6.8835 2.00000
82 -6.8460 2.00000
83 -6.7266 2.00000
84 -6.6678 2.00000
85 -6.2630 2.00000
86 -6.2497 2.00000
87 -6.0488 2.00001
88 -6.0308 2.00001
89 -5.8139 2.00379
90 -5.5633 2.06801
91 -5.5209 2.02982
92 -5.4708 1.89837
93 -0.9405 -0.00000
94 -0.7323 -0.00000
95 -0.5475 -0.00000
96 -0.4641 -0.00000
97 -0.2894 -0.00000
98 -0.2736 -0.00000
99 -0.1156 -0.00000
100 -0.0494 -0.00000
101 0.0336 0.00000
102 0.1931 0.00000
103 0.2156 0.00000
104 0.2413 0.00000
105 0.2921 0.00000
106 0.3487 0.00000
107 0.4052 0.00000
108 0.4293 0.00000
109 0.4698 0.00000
110 0.4798 0.00000
111 0.5282 0.00000
112 0.5807 0.00000
113 0.6061 0.00000
114 0.6624 0.00000
115 0.7104 0.00000
116 0.7143 0.00000
117 0.7430 0.00000
118 0.7726 0.00000
119 0.8150 0.00000
120 0.8339 0.00000
121 0.8489 0.00000
122 0.8804 0.00000
123 0.9168 0.00000
124 0.9230 0.00000
125 0.9956 0.00000
126 1.0136 0.00000
127 1.0617 0.00000
128 1.0693 0.00000
129 1.0898 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 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.017 -0.193 -0.115 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.155 0.084 -0.001 0.017 0.010
0.017 -0.012 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 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 3042.78405 5493.03477 6114.19374 997.39586 1052.18239 -875.63573
Hartree 5123.90631 7516.74652 8346.03822 768.80418 889.05676 -834.54103
E(xc) -724.05439 -723.58393 -724.07031 0.71106 0.40480 0.00977
Local -10147.69607-14971.95540-16464.72333 -1723.86933 -1928.32922 1722.72452
n-local -63.41635 -63.61805 -66.47176 0.25379 0.52178 1.11153
augment 10.07566 9.31145 11.92632 -2.12696 -0.59193 -0.49924
Kinetic 2734.27695 2716.37848 2758.91916 -41.24594 -13.18452 -13.05531
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3611052 -10.9234137 -11.4252120 -0.0773366 0.0600622 0.1145235
in kB -2.0225006 -1.9445829 -2.0339128 -0.0137674 0.0106923 0.0203874
external PRESSURE = -2.0003321 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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0.412E+02 -.194E+02 0.294E+02 -.441E+02 0.227E+02 -.326E+02 0.283E+01 -.325E+01 0.324E+01 0.108E-04 0.152E-04 0.760E-05
0.149E+02 -.947E+01 -.736E+02 -.151E+02 0.116E+02 0.786E+02 0.198E+00 -.210E+01 -.496E+01 0.834E-05 0.459E-05 0.283E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.653E+02 0.203E+02 0.249E+01 0.475E+01 -.228E+00 0.118E-04 0.616E-05 0.295E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.160E+02 0.142E+01 0.518E+01 0.338E+00 0.156E-04 0.184E-05 0.143E-04
0.365E+02 -.808E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.234E+01 0.459E+01 0.391E-05 0.379E-04 -.159E-04
0.585E+02 0.241E+01 -.243E+02 -.616E+02 -.186E+00 0.282E+02 0.304E+01 -.222E+01 -.386E+01 0.220E-05 0.295E-04 0.331E-04
-.216E+02 0.126E+03 -.138E+02 0.224E+02 -.134E+03 0.137E+02 -.803E+00 0.825E+01 0.893E-01 -.303E-05 0.737E-05 0.363E-04
0.162E+02 0.297E+02 0.111E+03 -.194E+02 -.305E+02 -.119E+03 0.317E+01 0.803E+00 0.764E+01 -.369E-04 0.103E-04 -.472E-04
-.562E+02 0.216E+02 -.398E+02 0.575E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.249E+01 -.144E-04 0.217E-04 -.225E-05
-.689E+02 0.218E+01 0.334E+02 0.708E+02 -.220E+01 -.358E+02 -.197E+01 0.186E-01 0.237E+01 -.211E-04 0.255E-04 0.185E-04
0.115E+02 -.508E+02 -.264E+02 -.132E+02 0.534E+02 0.266E+02 0.168E+01 -.254E+01 -.275E+00 0.163E-04 -.378E-04 -.220E-04
0.193E+01 0.145E+02 -.518E+02 -.296E+01 -.166E+02 0.537E+02 0.103E+01 0.218E+01 -.194E+01 0.613E-05 0.245E-04 -.324E-04
0.254E+02 -.327E+02 0.129E+01 -.284E+02 0.326E+02 -.105E+01 0.299E+01 0.172E-01 -.235E+00 0.240E-04 -.148E-05 0.119E-05
-.229E+02 -.640E+02 0.696E+00 0.239E+02 0.668E+02 -.164E+00 -.103E+01 -.285E+01 -.537E+00 -.130E-04 -.448E-04 0.540E-05
0.196E+02 0.335E+02 0.655E+02 -.230E+02 -.388E+02 -.686E+02 0.348E+01 0.534E+01 0.321E+01 -.204E-04 -.143E-05 0.424E-05
-.887E+02 -.242E+02 0.530E+02 0.951E+02 0.247E+02 -.556E+02 -.660E+01 -.559E+00 0.259E+01 -.104E-04 -.272E-05 0.192E-04
-.781E+02 0.421E+02 -.380E+02 0.827E+02 -.474E+02 0.400E+02 -.453E+01 0.528E+01 -.202E+01 -.901E-04 0.464E-04 -.593E-04
-.670E+02 -.729E+02 0.138E+02 0.707E+02 0.786E+02 -.167E+02 -.359E+01 -.563E+01 0.281E+01 -.832E-04 -.893E-04 -.116E-06
-----------------------------------------------------------------------------------------------
-.429E+02 0.224E+02 0.925E+02 -.711E-13 0.554E-12 0.675E-13 0.429E+02 -.223E+02 -.925E+02 0.279E-02 0.984E-03 0.128E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58901 11.00495 6.33251 0.008142 0.000654 -0.001193
10.96666 8.82538 8.52963 0.001996 0.000141 -0.000739
13.71681 10.69740 6.17545 0.012428 -0.000933 -0.005456
17.67029 6.64803 4.64580 0.005133 0.006385 -0.003471
15.75012 7.49171 6.95001 0.007654 -0.003281 0.000885
15.36493 4.65407 4.02256 -0.002251 0.001980 0.000106
10.01749 10.34467 7.99873 -0.028960 -0.007572 -0.006682
12.24556 11.84937 6.26916 -0.016486 -0.008426 0.001948
6.86060 10.01725 8.33844 -0.047413 -0.001502 0.005601
5.18942 8.35708 10.18655 0.000021 -0.002956 0.001552
6.73811 7.04287 7.84982 -0.001530 0.010534 0.008093
17.52718 7.31861 6.40103 0.002429 -0.033534 0.003134
17.19157 4.86674 4.37591 -0.007301 -0.011085 0.009865
19.51875 9.71615 6.90529 -0.012037 -0.034127 0.019224
19.24695 11.89114 8.96563 0.039637 0.016120 0.064642
18.33479 12.41099 6.12779 -0.005888 0.011551 0.004273
10.11502 11.55024 9.12732 0.013939 0.013327 0.002514
8.42893 9.90630 7.87894 0.080483 0.008355 -0.011075
12.29459 12.73481 7.69645 0.001706 0.005511 0.009234
12.25496 12.86740 4.95282 0.005465 0.016052 -0.003390
18.38733 6.33765 7.42121 0.002011 0.013833 -0.006123
18.20563 8.81988 6.47521 0.023678 0.028625 0.004311
17.64755 4.09378 5.79076 -0.007313 0.006018 0.000155
18.08199 4.12558 3.17845 0.006138 -0.004357 0.005100
6.27112 8.44278 8.80977 0.000758 0.006324 -0.001849
6.77479 7.29211 6.14660 0.005908 0.002713 0.000351
3.76389 9.32368 10.08013 0.011422 0.003559 0.008351
19.05239 11.33690 7.31045 -0.010685 0.002655 -0.029960
18.66693 12.02851 4.48033 0.103085 -0.099100 -0.117514
20.83275 12.28686 9.51125 -0.181862 -0.022442 0.020713
10.57544 10.19626 5.58195 0.003698 0.000283 0.002376
9.84053 11.74758 6.00253 -0.005869 -0.001759 0.000403
10.82848 12.19346 8.93126 -0.010446 -0.009611 0.002448
10.86675 8.00556 7.80201 -0.000865 -0.001622 0.001811
10.58648 8.46417 9.49703 0.000839 -0.002984 0.004885
12.03812 9.04501 8.65356 -0.003067 -0.001951 0.000501
14.67122 11.24889 6.16443 -0.005321 0.003461 0.001472
13.67451 10.08448 5.26137 -0.004089 0.007703 0.001382
13.74564 10.01391 7.03671 -0.010918 0.011922 0.000622
13.05103 13.32248 7.85041 -0.001157 0.004936 0.001871
13.10575 13.04170 4.52113 -0.007260 0.002489 0.000684
6.68687 10.93050 9.50827 0.001629 0.000636 0.001315
6.09486 10.54864 7.17263 0.002426 0.000009 0.002474
4.80321 6.92242 10.30979 0.002040 0.007711 0.000305
5.88077 8.84320 11.41568 0.000402 0.003030 -0.004138
8.11574 6.60916 8.22384 0.001427 -0.002531 -0.003886
5.74458 5.97468 8.15502 -0.003788 -0.002857 -0.001154
7.56849 7.77043 5.72718 -0.001441 0.001994 -0.002895
5.92060 7.50394 5.63649 -0.008085 0.007159 -0.007977
3.75873 10.27561 10.43660 -0.000313 -0.001080 -0.006095
3.08424 9.20380 9.33351 -0.004849 0.004675 -0.001749
17.08789 7.28344 3.95631 0.002369 -0.000762 0.003584
18.73016 6.75100 4.35184 -0.002181 -0.000534 0.001367
18.33941 5.39533 7.15825 0.002115 -0.010124 -0.001673
15.17782 8.15090 6.28142 0.002776 -0.002963 -0.010098
15.71272 7.92253 7.96201 -0.000581 -0.003177 0.006775
15.24586 6.51439 6.98531 -0.001635 -0.016488 0.001457
15.08533 3.59191 3.95301 0.005026 -0.005922 0.002169
15.08727 5.13725 3.07221 -0.006709 -0.000974 -0.002236
14.75241 5.11192 4.81384 0.000935 -0.002952 0.004320
17.73115 3.12722 5.75710 0.005676 0.000064 -0.003848
17.68708 4.04629 2.29724 -0.004829 -0.000428 -0.014009
20.17903 9.14113 8.11565 -0.002868 0.003252 -0.010844
20.46960 9.70878 5.75572 0.003794 -0.000843 -0.011000
18.42170 13.13330 9.06650 0.004835 -0.010995 -0.016803
18.75642 10.83160 9.89261 0.001439 0.000073 -0.020187
16.84305 12.39514 6.24053 -0.007468 0.005989 0.004613
18.84531 13.78821 6.39684 -0.002593 -0.010464 -0.005567
18.17687 11.25542 4.03024 0.029162 0.083315 0.046541
19.61884 12.09677 4.11635 -0.133316 -0.003566 0.063253
21.47085 11.54440 9.77858 0.074747 -0.075667 0.027233
21.33802 13.06680 9.10431 0.074009 0.096534 -0.042303
-----------------------------------------------------------------------------------
total drift: 0.000675 0.025719 -0.001751
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5390794904 eV
energy without entropy= -383.5787832217 energy(sigma->0) = -383.55231407
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.960 0.317 1.949
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.236 1.896
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.949
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.238 1.897
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.218
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 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 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 2.231 0.014 3.208
30 0.963 2.239 0.014 3.216
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 0.162 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 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 313.366
User time (sec): 308.879
System time (sec): 4.487
Elapsed time (sec): 313.533
Maximum memory used (kb): 2919800.
Average memory used (kb): N/A
Minor page faults: 242906
Major page faults: 0
Voluntary context switches: 4838