iterations/neb0_image04_iter1_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 00:02:19
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 0.355 0.545 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.231 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.640 0.599 0.597- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.638 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.587 0.209 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.360 0.410- 48 1.02 49 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.74 15 1.75 16 1.76
29 0.620 0.606 0.298- 69 1.02 70 1.02 16 1.72
30 0.693 0.619 0.634- 72 1.02 71 1.02 15 1.73
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.11
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.499 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.549- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.622- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.418- 5 1.10
56 0.522 0.401 0.531- 5 1.10
57 0.506 0.331 0.465- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.384- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.681 0.490 0.383- 14 1.49
65 0.612 0.662 0.604- 15 1.49
66 0.623 0.546 0.660- 15 1.49
67 0.560 0.624 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.269- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 0.658 0.607- 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)
0.354788500 0.545451980 0.422425090
0.367385930 0.436484020 0.568875450
0.459101070 0.529968910 0.411964270
0.587172890 0.337206330 0.309440050
0.523140390 0.379475230 0.463054810
0.510319710 0.237515730 0.267891230
0.335752010 0.512449430 0.533481090
0.410030180 0.587568950 0.418239990
0.230501760 0.496075330 0.556153900
0.174814910 0.412998660 0.679431620
0.226456310 0.347342390 0.523652120
0.582396600 0.370775860 0.426421300
0.571221970 0.248119940 0.291530690
0.648773670 0.490660390 0.460097480
0.639526160 0.599287260 0.597473640
0.609394170 0.625395440 0.407687950
0.338991210 0.572721620 0.608746880
0.282830980 0.490460800 0.525545810
0.411627710 0.631990910 0.513336070
0.410350680 0.638457410 0.330453330
0.611022690 0.321702750 0.494447550
0.605044450 0.445811640 0.431446930
0.586503770 0.209488890 0.385802940
0.600939940 0.211123970 0.211642320
0.210851200 0.417354130 0.587587010
0.227674530 0.359708560 0.410034890
0.127308480 0.461333940 0.672250120
0.633280460 0.571741370 0.487177170
0.620383300 0.606353560 0.298113840
0.692551440 0.619103100 0.633633340
0.354340310 0.505019350 0.372391510
0.329856190 0.582624580 0.400426290
0.362778360 0.604854260 0.595690480
0.364065320 0.395486000 0.520377350
0.354711430 0.418427210 0.633379340
0.403098130 0.447461320 0.577168860
0.490881410 0.557617700 0.411189510
0.457675000 0.499378870 0.350992660
0.460065560 0.495807350 0.469395200
0.436885530 0.661295460 0.523622980
0.438692820 0.647266980 0.301682320
0.224712560 0.541719070 0.634168880
0.204976230 0.522617750 0.478457660
0.161923190 0.341303380 0.687564460
0.197850590 0.437337630 0.761332270
0.272381660 0.325653710 0.548561040
0.193321830 0.293924550 0.543925830
0.254107680 0.383710250 0.382095490
0.199199320 0.370374160 0.376028150
0.127110370 0.508919950 0.696032080
0.104634850 0.455399110 0.622486560
0.567757480 0.368974870 0.263497690
0.622500320 0.342352520 0.289850480
0.609471630 0.274562660 0.476964390
0.504025190 0.412451270 0.418498510
0.521926080 0.400955400 0.530572310
0.506353720 0.330566530 0.465437590
0.500982950 0.184412860 0.263234460
0.501089430 0.261698820 0.204514790
0.489897300 0.260445110 0.320618140
0.589160150 0.161142340 0.383556100
0.587730810 0.207112600 0.152922240
0.670780060 0.461845530 0.540742570
0.680506880 0.490231200 0.383453890
0.612255430 0.661548260 0.604281220
0.623400750 0.546375830 0.659508760
0.559658170 0.624480780 0.415871650
0.626323000 0.694171170 0.426395690
0.604129240 0.567605660 0.268596730
0.652065670 0.609661870 0.274302220
0.713916930 0.581947540 0.651689530
0.709495370 0.658256360 0.606569560
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)
0.35478850 0.54545198 0.42242509
0.36738593 0.43648402 0.56887545
0.45910107 0.52996891 0.41196427
0.58717289 0.33720633 0.30944005
0.52314039 0.37947523 0.46305481
0.51031971 0.23751573 0.26789123
0.33575201 0.51244943 0.53348109
0.41003018 0.58756895 0.41823999
0.23050176 0.49607533 0.55615390
0.17481491 0.41299866 0.67943162
0.22645631 0.34734239 0.52365212
0.58239660 0.37077586 0.42642130
0.57122197 0.24811994 0.29153069
0.64877367 0.49066039 0.46009748
0.63952616 0.59928726 0.59747364
0.60939417 0.62539544 0.40768795
0.33899121 0.57272162 0.60874688
0.28283098 0.49046080 0.52554581
0.41162771 0.63199091 0.51333607
0.41035068 0.63845741 0.33045333
0.61102269 0.32170275 0.49444755
0.60504445 0.44581164 0.43144693
0.58650377 0.20948889 0.38580294
0.60093994 0.21112397 0.21164232
0.21085120 0.41735413 0.58758701
0.22767453 0.35970856 0.41003489
0.12730848 0.46133394 0.67225012
0.63328046 0.57174137 0.48717717
0.62038330 0.60635356 0.29811384
0.69255144 0.61910310 0.63363334
0.35434031 0.50501935 0.37239151
0.32985619 0.58262458 0.40042629
0.36277836 0.60485426 0.59569048
0.36406532 0.39548600 0.52037735
0.35471143 0.41842721 0.63337934
0.40309813 0.44746132 0.57716886
0.49088141 0.55761770 0.41118951
0.45767500 0.49937887 0.35099266
0.46006556 0.49580735 0.46939520
0.43688553 0.66129546 0.52362298
0.43869282 0.64726698 0.30168232
0.22471256 0.54171907 0.63416888
0.20497623 0.52261775 0.47845766
0.16192319 0.34130338 0.68756446
0.19785059 0.43733763 0.76133227
0.27238166 0.32565371 0.54856104
0.19332183 0.29392455 0.54392583
0.25410768 0.38371025 0.38209549
0.19919932 0.37037416 0.37602815
0.12711037 0.50891995 0.69603208
0.10463485 0.45539911 0.62248656
0.56775748 0.36897487 0.26349769
0.62250032 0.34235252 0.28985048
0.60947163 0.27456266 0.47696439
0.50402519 0.41245127 0.41849851
0.52192608 0.40095540 0.53057231
0.50635372 0.33056653 0.46543759
0.50098295 0.18441286 0.26323446
0.50108943 0.26169882 0.20451479
0.48989730 0.26044511 0.32061814
0.58916015 0.16114234 0.38355610
0.58773081 0.20711260 0.15292224
0.67078006 0.46184553 0.54074257
0.68050688 0.49023120 0.38345389
0.61225543 0.66154826 0.60428122
0.62340075 0.54637583 0.65950876
0.55965817 0.62448078 0.41587165
0.62632300 0.69417117 0.42639569
0.60412924 0.56760566 0.26859673
0.65206567 0.60966187 0.27430222
0.71391693 0.58194754 0.65168953
0.70949537 0.65825636 0.60656956
position of ions in cartesian coordinates (Angst):
10.64365500 10.90903960 6.33637635
11.02157790 8.72968040 8.53313175
13.77303210 10.59937820 6.17946405
17.61518670 6.74412660 4.64160075
15.69421170 7.58950460 6.94582215
15.30959130 4.75031460 4.01836845
10.07256030 10.24898860 8.00221635
12.30090540 11.75137900 6.27359985
6.91505280 9.92150660 8.34230850
5.24444730 8.25997320 10.19147430
6.79368930 6.94684780 7.85478180
17.47189800 7.41551720 6.39631950
17.13665910 4.96239880 4.37296035
19.46321010 9.81320780 6.90146220
19.18578480 11.98574520 8.96210460
18.28182510 12.50790880 6.11531925
10.16973630 11.45443240 9.13120320
8.48492940 9.80921600 7.88318715
12.34883130 12.63981820 7.70004105
12.31052040 12.76914820 4.95679995
18.33068070 6.43405500 7.41671325
18.15133350 8.91623280 6.47170395
17.59511310 4.18977780 5.78704410
18.02819820 4.22247940 3.17463480
6.32553600 8.34708260 8.81380515
6.83023590 7.19417120 6.15052335
3.81925440 9.22667880 10.08375180
18.99841380 11.43482740 7.30765755
18.61149900 12.12707120 4.47170760
20.77654320 12.38206200 9.50450010
10.63020930 10.10038700 5.58587265
9.89568570 11.65249160 6.00639435
10.88335080 12.09708520 8.93535720
10.92195960 7.90972000 7.80566025
10.64134290 8.36854420 9.50069010
12.09294390 8.94922640 8.65753290
14.72644230 11.15235400 6.16784265
13.73025000 9.98757740 5.26488990
13.80196680 9.91614700 7.04092800
13.10656590 13.22590920 7.85434470
13.16078460 12.94533960 4.52523480
6.74137680 10.83438140 9.51253320
6.14928690 10.45235500 7.17686490
4.85769570 6.82606760 10.31346690
5.93551770 8.74675260 11.41998405
8.17144980 6.51307420 8.22841560
5.79965490 5.87849100 8.15888745
7.62323040 7.67420500 5.73143235
5.97597960 7.40748320 5.64042225
3.81331110 10.17839900 10.44048120
3.13904550 9.10798220 9.33729840
17.03272440 7.37949740 3.95246535
18.67500960 6.84705040 4.34775720
18.28414890 5.49125320 7.15446585
15.12075570 8.24902540 6.27747765
15.65778240 8.01910800 7.95858465
15.19061160 6.61133060 6.98156385
15.02948850 3.68825720 3.94851690
15.03268290 5.23397640 3.06772185
14.69691900 5.20890220 4.80927210
17.67480450 3.22284680 5.75334150
17.63192430 4.14225200 2.29383360
20.12340180 9.23691060 8.11113855
20.41520640 9.80462400 5.75180835
18.36766290 13.23096520 9.06421830
18.70202250 10.92751660 9.89263140
16.78974510 12.48961560 6.23807475
18.78969000 13.88342340 6.39593535
18.12387720 11.35211320 4.02895095
19.56197010 12.19323740 4.11453330
21.41750790 11.63895080 9.77534295
21.28486110 13.16512720 9.09854340
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2379
Maximum index for augmentation-charges 4252 (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) : 0.1618749E+04 (-0.4227889E+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 = 14852.82184856
-Hartree energ DENC = -20371.17874330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73980115
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01622559
eigenvalues EBANDS = -932.46773960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.74889341 eV
energy without entropy = 1618.76511900 energy(sigma->0) = 1618.75430194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320809E+04 (-0.1241778E+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 = 14852.82184856
-Hartree energ DENC = -20371.17874330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73980115
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04828697
eigenvalues EBANDS = -2253.34091415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.94023142 eV
energy without entropy = 297.89194445 energy(sigma->0) = 297.92413576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6520155E+03 (-0.6484530E+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 = 14852.82184856
-Hartree energ DENC = -20371.17874330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73980115
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01967665
eigenvalues EBANDS = -2905.32779664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.07526140 eV
energy without entropy = -354.09493804 energy(sigma->0) = -354.08182028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7915263E+02 (-0.7881185E+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 = 14852.82184856
-Hartree energ DENC = -20371.17874330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73980115
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03028066
eigenvalues EBANDS = -2984.49102768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.22788843 eV
energy without entropy = -433.25816909 energy(sigma->0) = -433.23798198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1845802E+01 (-0.1843533E+01)
number of electron 184.0000011 magnetization
augmentation part 8.2936768 magnetization
Broyden mixing:
rms(total) = 0.42650E+01 rms(broyden)= 0.42625E+01
rms(prec ) = 0.44252E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -20371.17874330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73980115
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03047207
eigenvalues EBANDS = -2986.33702150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07369083 eV
energy without entropy = -435.10416290 energy(sigma->0) = -435.08384819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4600820E+02 (-0.1504599E+02)
number of electron 184.0000008 magnetization
augmentation part 6.3950802 magnetization
Broyden mixing:
rms(total) = 0.20832E+01 rms(broyden)= 0.20825E+01
rms(prec ) = 0.21211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
1.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -20797.79104910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08844598
PAW double counting = 10125.69604071 -9980.20941091
entropy T*S EENTRO = 0.03879166
eigenvalues EBANDS = -2533.95186061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06548813 eV
energy without entropy = -389.10427978 energy(sigma->0) = -389.07841868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3497314E+01 (-0.1236243E+01)
number of electron 184.0000008 magnetization
augmentation part 6.1014349 magnetization
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10410E+01
rms(prec ) = 0.10662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -20937.12013178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.27302503
PAW double counting = 15026.86692317 -14882.09763912
entropy T*S EENTRO = 0.03857340
eigenvalues EBANDS = -2398.59247945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56817460 eV
energy without entropy = -385.60674800 energy(sigma->0) = -385.58103240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1433666E+01 (-0.2282406E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1972795 magnetization
Broyden mixing:
rms(total) = 0.42653E+00 rms(broyden)= 0.42647E+00
rms(prec ) = 0.44545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.2692 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21008.49689826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27735390
PAW double counting = 17259.65121246 -17115.09386182
entropy T*S EENTRO = 0.02050916
eigenvalues EBANDS = -2329.55637773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13450813 eV
energy without entropy = -384.15501729 energy(sigma->0) = -384.14134451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5737471E+00 (-0.7423222E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1671386 magnetization
Broyden mixing:
rms(total) = 0.10436E+00 rms(broyden)= 0.10421E+00
rms(prec ) = 0.12296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
2.3118 1.0681 0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21088.57865164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45328174
PAW double counting = 18920.68950531 -18776.43315776
entropy T*S EENTRO = 0.03541315
eigenvalues EBANDS = -2252.79070596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56076102 eV
energy without entropy = -383.59617417 energy(sigma->0) = -383.57256540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5626399E-01 (-0.1282586E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1559497 magnetization
Broyden mixing:
rms(total) = 0.77420E-01 rms(broyden)= 0.77341E-01
rms(prec ) = 0.93331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
2.2710 1.3031 0.9808 0.9808 0.7610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21106.82071534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99639597
PAW double counting = 19007.94557941 -18863.65786789
entropy T*S EENTRO = 0.03936560
eigenvalues EBANDS = -2235.07080895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50449703 eV
energy without entropy = -383.54386263 energy(sigma->0) = -383.51761890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1659079E-01 (-0.8363651E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1534574 magnetization
Broyden mixing:
rms(total) = 0.64915E-01 rms(broyden)= 0.64777E-01
rms(prec ) = 0.80618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
1.9970 1.9970 1.0759 1.0759 0.6300 0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21118.06883755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20318675
PAW double counting = 18994.40599301 -18850.06499684
entropy T*S EENTRO = 0.03708731
eigenvalues EBANDS = -2224.06389307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48790624 eV
energy without entropy = -383.52499355 energy(sigma->0) = -383.50026868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1711116E-01 (-0.6033308E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1550253 magnetization
Broyden mixing:
rms(total) = 0.48002E-01 rms(broyden)= 0.47801E-01
rms(prec ) = 0.61254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
2.3837 2.3837 1.1343 1.1343 0.9976 0.5187 0.5187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21131.37524406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44021661
PAW double counting = 18975.47375257 -18831.07947376
entropy T*S EENTRO = 0.04097936
eigenvalues EBANDS = -2211.03457996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47079508 eV
energy without entropy = -383.51177445 energy(sigma->0) = -383.48445487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1120863E-01 (-0.6418511E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1535881 magnetization
Broyden mixing:
rms(total) = 0.53266E-01 rms(broyden)= 0.53022E-01
rms(prec ) = 0.63242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
2.5910 2.5910 1.0392 1.0392 0.9999 0.9999 0.4532 0.4532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21149.21932074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77709103
PAW double counting = 18973.37499939 -18828.93467538
entropy T*S EENTRO = 0.03745691
eigenvalues EBANDS = -2193.55869181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45958645 eV
energy without entropy = -383.49704336 energy(sigma->0) = -383.47207209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1236748E-02 (-0.4858344E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1507134 magnetization
Broyden mixing:
rms(total) = 0.29152E-01 rms(broyden)= 0.28849E-01
rms(prec ) = 0.36778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
2.8373 2.6142 1.0896 1.0896 0.9643 0.9643 0.6436 0.6436 0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21158.75715220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94155793
PAW double counting = 18966.47485413 -18822.02362579
entropy T*S EENTRO = 0.04019333
eigenvalues EBANDS = -2184.19773127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45834970 eV
energy without entropy = -383.49854304 energy(sigma->0) = -383.47174748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6804261E-02 (-0.2067117E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1493037 magnetization
Broyden mixing:
rms(total) = 0.22683E-01 rms(broyden)= 0.22594E-01
rms(prec ) = 0.28148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
3.3285 2.5030 1.1446 1.1446 1.0112 1.0112 0.7221 0.6665 0.6665 0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21166.59055239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02513566
PAW double counting = 18946.55474258 -18802.09147101
entropy T*S EENTRO = 0.03911553
eigenvalues EBANDS = -2176.46567849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46515397 eV
energy without entropy = -383.50426950 energy(sigma->0) = -383.47819248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7118068E-02 (-0.8674688E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1483954 magnetization
Broyden mixing:
rms(total) = 0.18584E-01 rms(broyden)= 0.18491E-01
rms(prec ) = 0.22934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
3.8460 2.4824 1.6124 1.1311 1.1311 0.9660 0.9660 0.6639 0.6639 0.5857
0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21173.27073668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09524229
PAW double counting = 18935.89955880 -18791.42916071
entropy T*S EENTRO = 0.03760788
eigenvalues EBANDS = -2169.86833776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47227203 eV
energy without entropy = -383.50987991 energy(sigma->0) = -383.48480799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1184167E-01 (-0.2796548E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1486113 magnetization
Broyden mixing:
rms(total) = 0.83945E-02 rms(broyden)= 0.82851E-02
rms(prec ) = 0.11298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
5.1085 2.5654 2.5010 1.0306 1.0306 1.0729 1.0729 0.9730 0.6695 0.6695
0.5606 0.4334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21180.35570698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14367934
PAW double counting = 18924.38386611 -18779.91009675
entropy T*S EENTRO = 0.03884776
eigenvalues EBANDS = -2162.84825735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48411371 eV
energy without entropy = -383.52296147 energy(sigma->0) = -383.49706296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1206860E-01 (-0.2263579E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1484934 magnetization
Broyden mixing:
rms(total) = 0.71908E-02 rms(broyden)= 0.71564E-02
rms(prec ) = 0.86710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
5.8331 2.7280 2.4109 1.2882 1.1480 1.1480 0.9897 0.9897 0.9035 0.6458
0.6458 0.5469 0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21185.86180674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16631523
PAW double counting = 18920.33556351 -18775.86199751
entropy T*S EENTRO = 0.03816522
eigenvalues EBANDS = -2157.37597617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49618230 eV
energy without entropy = -383.53434752 energy(sigma->0) = -383.50890404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7374681E-02 (-0.6580169E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1488153 magnetization
Broyden mixing:
rms(total) = 0.61139E-02 rms(broyden)= 0.60761E-02
rms(prec ) = 0.71171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
6.0608 2.8780 2.4718 1.3962 1.3962 1.2028 1.0026 1.0026 0.8782 0.8782
0.6516 0.6516 0.5381 0.4361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21187.38268080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16220137
PAW double counting = 18921.93837475 -18777.46338177
entropy T*S EENTRO = 0.03886216
eigenvalues EBANDS = -2155.86048686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50355699 eV
energy without entropy = -383.54241915 energy(sigma->0) = -383.51651104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7590760E-02 (-0.5409816E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1482664 magnetization
Broyden mixing:
rms(total) = 0.26508E-02 rms(broyden)= 0.26474E-02
rms(prec ) = 0.32196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
7.0816 3.6286 2.3662 2.3662 1.1921 1.1921 0.9496 0.9496 0.9722 0.9722
0.8440 0.6454 0.6454 0.5425 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21188.21956643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15515232
PAW double counting = 18930.48127831 -18786.00731408
entropy T*S EENTRO = 0.03858888
eigenvalues EBANDS = -2155.02284090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51114775 eV
energy without entropy = -383.54973663 energy(sigma->0) = -383.52401071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3965451E-02 (-0.2904777E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1482279 magnetization
Broyden mixing:
rms(total) = 0.22703E-02 rms(broyden)= 0.22670E-02
rms(prec ) = 0.26233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6722
7.4494 3.8224 2.4228 2.4228 1.0517 1.0517 1.1282 1.1282 1.1211 0.9568
0.9568 0.9707 0.6477 0.6477 0.5408 0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21188.73966815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14684487
PAW double counting = 18933.20195424 -18788.72695758
entropy T*S EENTRO = 0.03857687
eigenvalues EBANDS = -2154.49941761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51511320 eV
energy without entropy = -383.55369007 energy(sigma->0) = -383.52797215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1423089E-02 (-0.7110659E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1483452 magnetization
Broyden mixing:
rms(total) = 0.19412E-02 rms(broyden)= 0.19263E-02
rms(prec ) = 0.21832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7025
7.8196 4.2566 2.4765 2.4765 1.3716 1.3716 1.2560 0.9652 0.9652 0.9893
0.9893 0.6468 0.6468 0.9282 0.8083 0.5401 0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21188.80042686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14293276
PAW double counting = 18931.72692199 -18787.25127889
entropy T*S EENTRO = 0.03838315
eigenvalues EBANDS = -2154.43662259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51653628 eV
energy without entropy = -383.55491944 energy(sigma->0) = -383.52933067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1032717E-02 (-0.4409374E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1483488 magnetization
Broyden mixing:
rms(total) = 0.14824E-02 rms(broyden)= 0.14822E-02
rms(prec ) = 0.16482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7329
8.1410 4.6174 2.5644 2.5644 1.7583 1.3894 1.0463 1.0463 1.0400 1.0400
0.9276 0.9276 1.0023 0.8548 0.6479 0.6479 0.5405 0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21188.85410293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14164244
PAW double counting = 18931.39313305 -18786.91755062
entropy T*S EENTRO = 0.03842009
eigenvalues EBANDS = -2154.38266518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51756900 eV
energy without entropy = -383.55598909 energy(sigma->0) = -383.53037570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4819350E-03 (-0.2565351E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1483225 magnetization
Broyden mixing:
rms(total) = 0.89031E-03 rms(broyden)= 0.88897E-03
rms(prec ) = 0.10146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7750
8.4620 5.0445 2.8816 2.6051 1.9727 1.3193 1.1949 1.1949 1.0043 1.0043
1.0320 1.0320 0.6476 0.6476 1.0264 0.4359 0.5403 0.8401 0.8401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21188.87962438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14143612
PAW double counting = 18931.15124320 -18786.67567214
entropy T*S EENTRO = 0.03843003
eigenvalues EBANDS = -2154.35741793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51805094 eV
energy without entropy = -383.55648097 energy(sigma->0) = -383.53086095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3013122E-03 (-0.2117274E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1482720 magnetization
Broyden mixing:
rms(total) = 0.49744E-03 rms(broyden)= 0.49398E-03
rms(prec ) = 0.54909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7399
8.4351 5.2273 2.8836 2.5629 1.9455 1.4823 1.0621 1.0621 1.1802 1.0055
1.0055 1.0582 1.0582 0.9091 0.9091 0.6478 0.6478 0.4359 0.5403 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21188.89708150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14163728
PAW double counting = 18930.74127347 -18786.26575416
entropy T*S EENTRO = 0.03847024
eigenvalues EBANDS = -2154.34045173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51835225 eV
energy without entropy = -383.55682249 energy(sigma->0) = -383.53117566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5865710E-04 (-0.1697242E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1482695 magnetization
Broyden mixing:
rms(total) = 0.35060E-03 rms(broyden)= 0.34944E-03
rms(prec ) = 0.38724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7546
8.5857 5.3553 3.0488 2.5801 2.0763 1.2165 1.2165 1.4082 1.4082 0.9520
0.9520 0.6477 0.6477 0.4359 0.5403 1.0104 1.0104 1.0551 0.9777 0.8606
0.8606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21188.89862288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14164372
PAW double counting = 18930.68245042 -18786.20701600
entropy T*S EENTRO = 0.03848793
eigenvalues EBANDS = -2154.33890825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51841091 eV
energy without entropy = -383.55689884 energy(sigma->0) = -383.53124022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7923365E-04 (-0.2884819E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1482859 magnetization
Broyden mixing:
rms(total) = 0.54208E-03 rms(broyden)= 0.54120E-03
rms(prec ) = 0.59654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7621
8.6475 5.5463 3.1489 2.5775 2.1338 2.1338 1.1459 1.1459 0.9980 0.9980
1.2390 1.1439 1.1439 0.6477 0.6477 0.9460 0.9460 0.4359 0.5403 0.9117
0.9117 0.7777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21188.90160080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14151010
PAW double counting = 18930.41445337 -18785.93902652
entropy T*S EENTRO = 0.03851054
eigenvalues EBANDS = -2154.33589099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51849014 eV
energy without entropy = -383.55700068 energy(sigma->0) = -383.53132699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4405948E-04 (-0.1599963E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1482914 magnetization
Broyden mixing:
rms(total) = 0.25813E-03 rms(broyden)= 0.25768E-03
rms(prec ) = 0.28728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7769
8.7565 5.7475 3.4748 2.3938 2.3938 1.7557 1.7557 1.2310 1.2310 1.1511
1.1511 0.9955 0.9955 1.0196 1.0196 0.6477 0.6477 0.4359 0.5403 0.9040
0.9040 0.8587 0.8587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21188.90266834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14143524
PAW double counting = 18930.47033888 -18785.99487739
entropy T*S EENTRO = 0.03849292
eigenvalues EBANDS = -2154.33480968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51853420 eV
energy without entropy = -383.55702712 energy(sigma->0) = -383.53136517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2515096E-04 (-0.8847698E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1482933 magnetization
Broyden mixing:
rms(total) = 0.93570E-04 rms(broyden)= 0.92655E-04
rms(prec ) = 0.11005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8116
8.8792 6.0485 3.9344 2.5622 2.5622 1.8606 1.8606 1.2192 1.2192 1.2087
1.2087 1.1988 1.0046 1.0046 0.9886 0.9886 0.6477 0.6477 0.4359 0.5403
0.8698 0.8698 0.8785 0.8389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21188.90256456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14146106
PAW double counting = 18930.53359401 -18786.05810121
entropy T*S EENTRO = 0.03848343
eigenvalues EBANDS = -2154.33498623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51855935 eV
energy without entropy = -383.55704278 energy(sigma->0) = -383.53138716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1751828E-04 (-0.7805878E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1482918 magnetization
Broyden mixing:
rms(total) = 0.99140E-04 rms(broyden)= 0.98452E-04
rms(prec ) = 0.10852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8094
8.9440 6.2286 4.1821 2.6172 2.6172 1.8882 1.8882 1.2436 1.2436 1.2635
1.2242 1.2242 0.9905 0.9905 1.0673 1.0673 0.6477 0.6477 0.4359 0.5403
0.8894 0.8894 0.8555 0.8555 0.7942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21188.90296320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14149684
PAW double counting = 18930.57579642 -18786.10030413
entropy T*S EENTRO = 0.03847662
eigenvalues EBANDS = -2154.33463357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51857687 eV
energy without entropy = -383.55705349 energy(sigma->0) = -383.53140241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6337119E-05 (-0.2227897E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1482918 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.82184856
-Hartree energ DENC = -21188.90159289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14146614
PAW double counting = 18930.57184342 -18786.09635848
entropy T*S EENTRO = 0.03847881
eigenvalues EBANDS = -2154.33597436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51858321 eV
energy without entropy = -383.55706201 energy(sigma->0) = -383.53140948
--------------------------------------------------------------------------------------------------------
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 -57.6034 2 -57.5246 3 -57.9224 4 -57.7159 5 -57.6239
6 -58.0436 7 -93.1688 8 -93.4727 9 -93.2709 10 -92.9847
11 -92.9387 12 -93.2555 13 -93.6112 14 -93.3083 15 -93.0369
16 -93.2028 17 -79.4743 18 -79.9024 19 -80.4038 20 -80.1598
21 -79.5691 22 -79.9452 23 -80.5245 24 -80.3003 25 -72.1449
26 -72.3290 27 -72.4714 28 -72.1726 29 -72.7076 30 -72.3647
31 -41.7080 32 -41.6260 33 -43.5309 34 -41.3366 35 -41.2820
36 -41.3684 37 -41.7218 38 -41.7665 39 -41.6953 40 -44.7534
41 -44.5832 42 -40.0291 43 -39.9294 44 -39.9915 45 -39.9841
46 -39.8966 47 -39.9730 48 -43.0429 49 -43.0576 50 -43.1706
51 -43.1847 52 -41.8441 53 -41.7460 54 -43.6430 55 -41.4626
56 -41.4146 57 -41.4753 58 -41.8265 59 -41.8776 60 -41.8117
61 -44.8331 62 -44.7348 63 -40.0687 64 -40.0387 65 -40.1067
66 -40.0840 67 -40.1568 68 -40.1762 69 -43.4051 70 -43.3799
71 -43.0857 72 -43.1003
E-fermi : -5.3199 XC(G=0): -1.0396 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0839 2.00000
2 -24.9160 2.00000
3 -24.5189 2.00000
4 -24.4117 2.00000
5 -24.2765 2.00000
6 -24.1997 2.00000
7 -23.7478 2.00000
8 -23.6769 2.00000
9 -20.8909 2.00000
10 -20.6576 2.00000
11 -20.5256 2.00000
12 -20.4728 2.00000
13 -19.8132 2.00000
14 -19.7056 2.00000
15 -17.3412 2.00000
16 -17.2319 2.00000
17 -16.8532 2.00000
18 -16.7376 2.00000
19 -16.4443 2.00000
20 -16.3437 2.00000
21 -13.7619 2.00000
22 -13.7254 2.00000
23 -13.4776 2.00000
24 -13.3282 2.00000
25 -13.0394 2.00000
26 -12.9492 2.00000
27 -12.5533 2.00000
28 -12.4221 2.00000
29 -12.4121 2.00000
30 -12.3197 2.00000
31 -11.8428 2.00000
32 -11.7857 2.00000
33 -11.7450 2.00000
34 -11.5866 2.00000
35 -11.5015 2.00000
36 -11.4513 2.00000
37 -10.7399 2.00000
38 -10.6200 2.00000
39 -10.3328 2.00000
40 -10.2461 2.00000
41 -10.0605 2.00000
42 -9.9938 2.00000
43 -9.8962 2.00000
44 -9.8146 2.00000
45 -9.8104 2.00000
46 -9.7774 2.00000
47 -9.7192 2.00000
48 -9.6518 2.00000
49 -9.5583 2.00000
50 -9.5089 2.00000
51 -9.3776 2.00000
52 -9.3390 2.00000
53 -9.2702 2.00000
54 -9.1788 2.00000
55 -9.1640 2.00000
56 -9.1033 2.00000
57 -8.8555 2.00000
58 -8.7994 2.00000
59 -8.7677 2.00000
60 -8.7044 2.00000
61 -8.6484 2.00000
62 -8.4735 2.00000
63 -8.3349 2.00000
64 -8.2453 2.00000
65 -8.2366 2.00000
66 -8.1385 2.00000
67 -8.0404 2.00000
68 -8.0183 2.00000
69 -7.8682 2.00000
70 -7.7960 2.00000
71 -7.7511 2.00000
72 -7.5472 2.00000
73 -7.4970 2.00000
74 -7.4132 2.00000
75 -7.3312 2.00000
76 -7.2364 2.00000
77 -7.2059 2.00000
78 -7.1408 2.00000
79 -7.0766 2.00000
80 -7.0062 2.00000
81 -6.8857 2.00000
82 -6.8519 2.00000
83 -6.7246 2.00000
84 -6.6676 2.00000
85 -6.2880 2.00000
86 -6.2369 2.00000
87 -6.0545 2.00000
88 -6.0255 2.00001
89 -5.8774 2.00058
90 -5.5471 2.06817
91 -5.5036 2.02894
92 -5.4551 1.90230
93 -0.9501 -0.00000
94 -0.7294 -0.00000
95 -0.5673 -0.00000
96 -0.4576 -0.00000
97 -0.2854 -0.00000
98 -0.2792 -0.00000
99 -0.1206 -0.00000
100 -0.0441 -0.00000
101 0.0283 0.00000
102 0.1839 0.00000
103 0.2110 0.00000
104 0.2383 0.00000
105 0.2905 0.00000
106 0.3451 0.00000
107 0.4071 0.00000
108 0.4288 0.00000
109 0.4715 0.00000
110 0.4837 0.00000
111 0.5317 0.00000
112 0.5769 0.00000
113 0.6124 0.00000
114 0.6571 0.00000
115 0.7111 0.00000
116 0.7132 0.00000
117 0.7440 0.00000
118 0.7707 0.00000
119 0.8179 0.00000
120 0.8348 0.00000
121 0.8501 0.00000
122 0.8824 0.00000
123 0.9140 0.00000
124 0.9256 0.00000
125 0.9931 0.00000
126 1.0104 0.00000
127 1.0569 0.00000
128 1.0705 0.00000
129 1.0978 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 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.261 -3.077 0.016 -0.193 -0.117 0.002 -0.030 -0.018
-3.077 1.330 -0.011 0.155 0.085 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.117 0.085 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.137 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 3061.82299 5546.93816 6244.04833 1026.10429 1063.89498 -904.90204
Hartree 5139.30829 7570.85629 8478.72824 799.48125 900.25236 -861.78188
E(xc) -724.04166 -723.56456 -724.08914 0.69389 0.39742 0.01336
Local -10182.06532-15079.93953-16727.39250 -1783.08934 -1951.14117 1779.15871
n-local -63.62364 -63.63281 -66.27418 0.25540 0.59201 1.02549
augment 10.07557 9.30114 11.92122 -2.13526 -0.59478 -0.49365
Kinetic 2734.31418 2716.34361 2758.86631 -41.40790 -13.14092 -12.97787
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4468556 -10.9349485 -11.4289870 -0.0976610 0.2598971 0.0421145
in kB -2.0377658 -1.9466363 -2.0345849 -0.0173856 0.0462668 0.0074972
external PRESSURE = -2.0063290 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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0.161E+02 0.300E+02 0.111E+03 -.193E+02 -.308E+02 -.119E+03 0.318E+01 0.810E+00 0.763E+01 -.110E-04 0.120E-04 0.185E-04
-.567E+02 0.216E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.136E+01 0.126E+01 -.248E+01 -.978E-05 -.244E-04 -.816E-06
-.693E+02 0.208E+01 0.334E+02 0.713E+02 -.210E+01 -.358E+02 -.197E+01 0.242E-01 0.236E+01 -.476E-05 0.183E-05 0.206E-06
0.112E+02 -.513E+02 -.264E+02 -.129E+02 0.538E+02 0.267E+02 0.167E+01 -.256E+01 -.277E+00 -.494E-04 0.120E-05 -.140E-04
0.143E+01 0.142E+02 -.520E+02 -.246E+01 -.164E+02 0.539E+02 0.101E+01 0.219E+01 -.196E+01 -.485E-04 -.276E-04 0.119E-05
0.251E+02 -.338E+02 0.121E+01 -.281E+02 0.338E+02 -.966E+00 0.298E+01 0.188E-01 -.263E+00 -.220E-04 0.647E-06 -.887E-05
-.229E+02 -.643E+02 0.520E+00 0.239E+02 0.672E+02 0.172E-01 -.102E+01 -.285E+01 -.571E+00 -.247E-04 -.970E-05 -.143E-04
0.192E+02 0.336E+02 0.655E+02 -.227E+02 -.390E+02 -.687E+02 0.351E+01 0.542E+01 0.319E+01 -.960E-05 0.364E-04 0.951E-05
-.894E+02 -.244E+02 0.530E+02 0.961E+02 0.249E+02 -.556E+02 -.670E+01 -.555E+00 0.259E+01 -.636E-04 -.322E-05 0.181E-04
-.782E+02 0.417E+02 -.381E+02 0.827E+02 -.469E+02 0.401E+02 -.449E+01 0.521E+01 -.202E+01 -.417E-04 0.573E-05 -.268E-04
-.671E+02 -.728E+02 0.136E+02 0.707E+02 0.783E+02 -.163E+02 -.356E+01 -.557E+01 0.276E+01 -.408E-04 -.376E-04 -.549E-05
-----------------------------------------------------------------------------------------------
-.432E+02 0.224E+02 0.919E+02 0.199E-12 -.128E-12 -.117E-12 0.432E+02 -.224E+02 -.918E+02 -.140E-04 -.122E-02 -.488E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64365 10.90904 6.33638 0.015676 0.005976 0.000338
11.02158 8.72968 8.53313 0.007962 0.000423 0.003664
13.77303 10.59938 6.17946 -0.032152 0.040223 0.006325
17.61519 6.74413 4.64160 0.007819 0.012648 0.000180
15.69421 7.58950 6.94582 0.023437 -0.026553 -0.026228
15.30959 4.75031 4.01837 0.007436 0.008684 0.002615
10.07256 10.24899 8.00222 -0.044430 -0.012117 -0.001062
12.30091 11.75138 6.27360 -0.023223 0.009609 0.009232
6.91505 9.92151 8.34231 -0.023178 -0.029820 0.009150
5.24445 8.25997 10.19147 0.001570 0.014450 -0.007969
6.79369 6.94685 7.85478 -0.013892 0.002847 -0.010678
17.47190 7.41552 6.39632 -0.018240 -0.046410 0.014266
17.13666 4.96240 4.37296 0.001373 -0.001759 0.000443
19.46321 9.81321 6.90146 0.011863 -0.028064 0.032558
19.18578 11.98575 8.96210 0.204816 0.079303 0.112242
18.28183 12.50791 6.11532 -0.039771 0.009692 0.255358
10.16974 11.45443 9.13120 0.009626 -0.006744 -0.003296
8.48493 9.80922 7.88319 0.035817 -0.000575 -0.005065
12.34883 12.63982 7.70004 0.007754 -0.005841 -0.005172
12.31052 12.76915 4.95680 -0.001491 0.014997 -0.002691
18.33068 6.43406 7.41671 0.009337 0.002609 -0.002876
18.15133 8.91623 6.47170 0.010780 0.030273 -0.008860
17.59511 4.18978 5.78704 -0.000900 -0.000525 -0.003278
18.02820 4.22248 3.17463 -0.007022 0.014038 0.004801
6.32554 8.34708 8.81381 0.004230 0.004095 0.000317
6.83024 7.19417 6.15052 0.001050 -0.013624 0.000225
3.81925 9.22668 10.08375 -0.001010 -0.003786 0.008402
18.99841 11.43483 7.30766 -0.067523 -0.003538 -0.171441
18.61150 12.12707 4.47171 0.044928 -0.049992 -0.060710
20.77654 12.38206 9.50450 -0.090226 -0.012078 0.000617
10.63021 10.10039 5.58587 -0.001157 -0.000142 0.000768
9.89569 11.65249 6.00639 0.002040 -0.005584 0.001405
10.88335 12.09709 8.93536 0.000508 0.002996 0.000841
10.92196 7.90972 7.80566 -0.002566 -0.000868 0.001354
10.64134 8.36854 9.50069 -0.000386 -0.000747 -0.000041
12.09294 8.94923 8.65753 0.001128 -0.001048 0.000067
14.72644 11.15235 6.16784 -0.004843 0.003734 0.005899
13.73025 9.98758 5.26489 -0.013304 0.007309 -0.001605
13.80197 9.91615 7.04093 -0.021920 0.039351 -0.013456
13.10657 13.22591 7.85434 -0.004464 0.003298 -0.001019
13.16078 12.94534 4.52523 0.001171 0.004273 0.000471
6.74138 10.83438 9.51253 0.003253 0.003852 -0.002649
6.14929 10.45236 7.17686 0.002770 0.005477 -0.005177
4.85770 6.82607 10.31347 0.003839 -0.002655 0.003302
5.93552 8.74675 11.41998 0.001908 0.003990 0.003105
8.17145 6.51307 8.22842 0.001539 -0.001559 -0.002967
5.79965 5.87849 8.15889 0.000638 0.000742 0.001846
7.62323 7.67421 5.73143 -0.002022 0.001248 0.000372
5.97598 7.40748 5.64042 0.000695 0.002235 0.002661
3.81331 10.17840 10.44048 0.003036 0.001468 -0.001344
3.13905 9.10798 9.33730 0.000766 -0.000704 -0.000156
17.03272 7.37950 3.95247 -0.001502 0.001521 -0.004509
18.67501 6.84705 4.34776 0.001387 -0.000301 -0.000560
18.28415 5.49125 7.15447 0.001296 0.004959 -0.001611
15.12076 8.24903 6.27748 0.047982 -0.057930 0.019493
15.65778 8.01911 7.95858 0.000068 -0.000981 0.000522
15.19061 6.61133 6.98156 0.006914 -0.006576 0.000415
15.02949 3.68826 3.94852 0.002694 -0.002861 0.002745
15.03268 5.23398 3.06772 -0.002764 -0.004718 0.004361
14.69692 5.20890 4.80927 0.002687 -0.006123 0.002928
17.67480 3.22285 5.75334 0.008219 -0.000000 -0.001192
17.63192 4.14225 2.29383 -0.000403 0.001600 -0.004329
20.12340 9.23691 8.11114 -0.003097 0.005078 -0.010258
20.41521 9.80462 5.75181 -0.007994 0.007152 -0.006309
18.36766 13.23097 9.06422 -0.021719 -0.003576 -0.015479
18.70202 10.92752 9.89263 -0.017942 -0.010366 -0.023032
16.78975 12.48962 6.23807 0.006045 0.007211 -0.021203
18.78969 13.88342 6.39594 0.002061 -0.001730 -0.033915
18.12388 11.35211 4.02895 -0.024706 -0.010858 -0.028978
19.56197 12.19324 4.11453 0.018818 0.004200 -0.019653
21.41751 11.63895 9.77534 -0.020287 0.022229 -0.014438
21.28486 13.16513 9.09854 -0.012800 -0.023038 0.009918
-----------------------------------------------------------------------------------
total drift: -0.001777 -0.050364 0.020685
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5185832060 eV
energy without entropy= -383.5570620140 energy(sigma->0) = -383.53140948
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.195
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.334 1.959
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
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 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.235 0.014 3.211
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 0.154 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 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 302.594
User time (sec): 298.232
System time (sec): 4.363
Elapsed time (sec): 302.838
Maximum memory used (kb): 2887852.
Average memory used (kb): N/A
Minor page faults: 234556
Major page faults: 0
Voluntary context switches: 4110