iterations/neb0_image09_iter32_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 04:50:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.224 0.525 0.341- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.277 0.395 0.293- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.146 0.454 0.243- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.643 0.471- 52 1.11 53 1.11 12 1.84 13 1.86
5 0.549 0.585 0.493- 57 1.10 55 1.11 56 1.13 12 1.85
6 0.586 0.777 0.471- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.178 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.537 0.375- 42 1.49 43 1.51 18 1.65 25 1.75
10 0.453 0.470 0.363- 45 1.49 44 1.50 25 1.72 27 1.77
11 0.383 0.419 0.501- 47 1.50 46 1.50 26 1.73 25 1.76
12 0.602 0.580 0.431- 22 1.65 21 1.66 4 1.84 5 1.85
13 0.635 0.729 0.426- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.627 0.424 0.420- 64 1.49 63 1.50 22 1.63 28 1.74
15 0.562 0.323 0.350- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.291 0.521 0.201- 33 0.98 7 1.65
18 0.317 0.510 0.371- 7 1.65 9 1.65
19 0.202 0.560 0.166- 40 0.97 8 1.68
20 0.142 0.595 0.288- 41 0.97 8 1.67
21 0.592 0.587 0.322- 54 0.97 12 1.66
22 0.619 0.502 0.447- 14 1.63 12 1.65
23 0.629 0.717 0.316- 61 0.97 13 1.68
24 0.682 0.771 0.441- 62 0.97 13 1.67
25 0.402 0.472 0.414- 10 1.72 9 1.75 11 1.76
26 0.355 0.458 0.587- 49 1.02 48 1.02 11 1.73
27 0.463 0.556 0.355- 51 1.03 50 1.07 10 1.77
28 0.581 0.372 0.438- 14 1.74 15 1.76 16 1.76
29 0.593 0.387 0.631- 70 1.01 69 1.02 16 1.72
30 0.597 0.260 0.312- 72 1.02 71 1.02 15 1.73
31 0.213 0.497 0.400- 1 1.10
32 0.232 0.576 0.365- 1 1.11
33 0.266 0.541 0.171- 17 0.98
34 0.271 0.372 0.358- 2 1.10
35 0.308 0.376 0.266- 2 1.10
36 0.250 0.378 0.248- 2 1.10
37 0.120 0.460 0.193- 3 1.10
38 0.131 0.436 0.305- 3 1.10
39 0.169 0.414 0.219- 3 1.10
40 0.184 0.583 0.123- 19 0.97
41 0.114 0.582 0.314- 20 0.97
42 0.385 0.557 0.284- 9 1.49
43 0.369 0.596 0.437- 9 1.51
44 0.482 0.428 0.422- 10 1.50
45 0.459 0.445 0.271- 10 1.49
46 0.352 0.369 0.461- 11 1.50
47 0.424 0.386 0.539- 11 1.50
48 0.323 0.475 0.575- 26 1.02
49 0.371 0.489 0.630- 26 1.02
50 0.495 0.566 0.325- 27 1.07
51 0.458 0.581 0.415- 27 1.03
52 0.633 0.642 0.543- 4 1.11
53 0.677 0.626 0.461- 4 1.11
54 0.604 0.626 0.293- 21 0.97
55 0.550 0.582 0.567- 5 1.11
56 0.537 0.536 0.464- 5 1.13
57 0.529 0.627 0.470- 5 1.10
58 0.585 0.828 0.442- 6 1.10
59 0.588 0.783 0.544- 6 1.10
60 0.554 0.754 0.456- 6 1.10
61 0.637 0.754 0.277- 23 0.97
62 0.681 0.805 0.487- 24 0.97
63 0.638 0.419 0.323- 14 1.50
64 0.666 0.403 0.475- 14 1.49
65 0.520 0.291 0.382- 15 1.49
66 0.553 0.366 0.270- 15 1.49
67 0.520 0.418 0.554- 16 1.49
68 0.539 0.299 0.556- 16 1.49
69 0.598 0.436 0.647- 29 1.02
70 0.619 0.358 0.645- 29 1.01
71 0.621 0.271 0.268- 30 1.02
72 0.606 0.222 0.353- 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)
0.224410750 0.525177000 0.341178650
0.276545220 0.394934980 0.292663700
0.146342950 0.453920150 0.242541410
0.642279640 0.642896490 0.471464080
0.549454180 0.584572270 0.493371970
0.585837020 0.777410660 0.471111760
0.278081750 0.488098290 0.299230480
0.177829680 0.533655440 0.260346030
0.368723210 0.537235250 0.374630420
0.453345650 0.469532550 0.363163880
0.383393620 0.419114440 0.500765560
0.602490810 0.579680230 0.430815310
0.634533670 0.728649030 0.425776110
0.626978470 0.423703050 0.419942710
0.561685330 0.322548970 0.349606690
0.556777780 0.368366320 0.545142460
0.290933580 0.520819400 0.201304720
0.316984860 0.509583290 0.371326510
0.202338380 0.559966220 0.166210760
0.142394270 0.594552690 0.287550640
0.592288630 0.586891900 0.322278590
0.618763820 0.501737390 0.447145240
0.629291050 0.716612910 0.315619950
0.681630930 0.771253540 0.440949060
0.402086690 0.471910290 0.414490350
0.354758390 0.457870680 0.586866570
0.463434830 0.556444550 0.355335170
0.581117020 0.371996190 0.438212800
0.592576140 0.386996710 0.631411480
0.596571810 0.259974900 0.311870580
0.212952630 0.496552780 0.399732640
0.232462190 0.575956240 0.365345290
0.265536590 0.541365890 0.170802540
0.271344140 0.371891210 0.358423580
0.308238670 0.375867030 0.265889230
0.249775890 0.377936710 0.247913310
0.119797580 0.460158280 0.192517270
0.130777390 0.436289900 0.304769780
0.168675410 0.413998950 0.218998820
0.183755750 0.582672190 0.122941050
0.114117690 0.582064120 0.313619410
0.384789530 0.556793400 0.284483930
0.369109300 0.596311250 0.436870390
0.482241640 0.427841810 0.422410230
0.458839610 0.444591850 0.270534790
0.351941460 0.368979200 0.461087840
0.423748040 0.385768340 0.539307420
0.323275910 0.474655130 0.574884720
0.371054380 0.488664280 0.629949200
0.495247590 0.565916410 0.324940550
0.458178120 0.580620420 0.414686970
0.633399440 0.642357210 0.543041170
0.677079020 0.626045350 0.460948390
0.604290350 0.626063070 0.293304350
0.549588820 0.582164590 0.567159790
0.537462720 0.536121350 0.463520110
0.529324070 0.627226850 0.470067010
0.585075450 0.827865820 0.441659380
0.587848360 0.783245580 0.543992260
0.553637830 0.753591960 0.455905780
0.636865570 0.753860890 0.277322450
0.681415380 0.804909740 0.487214400
0.638058660 0.418801580 0.322504700
0.666147970 0.403238480 0.474912760
0.519892560 0.290660700 0.382357780
0.553408820 0.365771360 0.270141390
0.520217670 0.418028540 0.554420160
0.539307480 0.298968040 0.556268920
0.598281690 0.435890950 0.646757320
0.619399030 0.358288790 0.645442890
0.621178250 0.271100420 0.267636780
0.606059060 0.222100550 0.352797740
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)
0.22441075 0.52517700 0.34117865
0.27654522 0.39493498 0.29266370
0.14634295 0.45392015 0.24254141
0.64227964 0.64289649 0.47146408
0.54945418 0.58457227 0.49337197
0.58583702 0.77741066 0.47111176
0.27808175 0.48809829 0.29923048
0.17782968 0.53365544 0.26034603
0.36872321 0.53723525 0.37463042
0.45334565 0.46953255 0.36316388
0.38339362 0.41911444 0.50076556
0.60249081 0.57968023 0.43081531
0.63453367 0.72864903 0.42577611
0.62697847 0.42370305 0.41994271
0.56168533 0.32254897 0.34960669
0.55677778 0.36836632 0.54514246
0.29093358 0.52081940 0.20130472
0.31698486 0.50958329 0.37132651
0.20233838 0.55996622 0.16621076
0.14239427 0.59455269 0.28755064
0.59228863 0.58689190 0.32227859
0.61876382 0.50173739 0.44714524
0.62929105 0.71661291 0.31561995
0.68163093 0.77125354 0.44094906
0.40208669 0.47191029 0.41449035
0.35475839 0.45787068 0.58686657
0.46343483 0.55644455 0.35533517
0.58111702 0.37199619 0.43821280
0.59257614 0.38699671 0.63141148
0.59657181 0.25997490 0.31187058
0.21295263 0.49655278 0.39973264
0.23246219 0.57595624 0.36534529
0.26553659 0.54136589 0.17080254
0.27134414 0.37189121 0.35842358
0.30823867 0.37586703 0.26588923
0.24977589 0.37793671 0.24791331
0.11979758 0.46015828 0.19251727
0.13077739 0.43628990 0.30476978
0.16867541 0.41399895 0.21899882
0.18375575 0.58267219 0.12294105
0.11411769 0.58206412 0.31361941
0.38478953 0.55679340 0.28448393
0.36910930 0.59631125 0.43687039
0.48224164 0.42784181 0.42241023
0.45883961 0.44459185 0.27053479
0.35194146 0.36897920 0.46108784
0.42374804 0.38576834 0.53930742
0.32327591 0.47465513 0.57488472
0.37105438 0.48866428 0.62994920
0.49524759 0.56591641 0.32494055
0.45817812 0.58062042 0.41468697
0.63339944 0.64235721 0.54304117
0.67707902 0.62604535 0.46094839
0.60429035 0.62606307 0.29330435
0.54958882 0.58216459 0.56715979
0.53746272 0.53612135 0.46352011
0.52932407 0.62722685 0.47006701
0.58507545 0.82786582 0.44165938
0.58784836 0.78324558 0.54399226
0.55363783 0.75359196 0.45590578
0.63686557 0.75386089 0.27732245
0.68141538 0.80490974 0.48721440
0.63805866 0.41880158 0.32250470
0.66614797 0.40323848 0.47491276
0.51989256 0.29066070 0.38235778
0.55340882 0.36577136 0.27014139
0.52021767 0.41802854 0.55442016
0.53930748 0.29896804 0.55626892
0.59828169 0.43589095 0.64675732
0.61939903 0.35828879 0.64544289
0.62117825 0.27110042 0.26763678
0.60605906 0.22210055 0.35279774
position of ions in cartesian coordinates (Angst):
6.73232250 10.50354000 5.11767975
8.29635660 7.89869960 4.38995550
4.39028850 9.07840300 3.63812115
19.26838920 12.85792980 7.07196120
16.48362540 11.69144540 7.40057955
17.57511060 15.54821320 7.06667640
8.34245250 9.76196580 4.48845720
5.33489040 10.67310880 3.90519045
11.06169630 10.74470500 5.61945630
13.60036950 9.39065100 5.44745820
11.50180860 8.38228880 7.51148340
18.07472430 11.59360460 6.46222965
19.03601010 14.57298060 6.38664165
18.80935410 8.47406100 6.29914065
16.85055990 6.45097940 5.24410035
16.70333340 7.36732640 8.17713690
8.72800740 10.41638800 3.01957080
9.50954580 10.19166580 5.56989765
6.07015140 11.19932440 2.49316140
4.27182810 11.89105380 4.31325960
17.76865890 11.73783800 4.83417885
18.56291460 10.03474780 6.70717860
18.87873150 14.33225820 4.73429925
20.44892790 15.42507080 6.61423590
12.06260070 9.43820580 6.21735525
10.64275170 9.15741360 8.80299855
13.90304490 11.12889100 5.33002755
17.43351060 7.43992380 6.57319200
17.77728420 7.73993420 9.47117220
17.89715430 5.19949800 4.67805870
6.38857890 9.93105560 5.99598960
6.97386570 11.51912480 5.48017935
7.96609770 10.82731780 2.56203810
8.14032420 7.43782420 5.37635370
9.24716010 7.51734060 3.98833845
7.49327670 7.55873420 3.71869965
3.59392740 9.20316560 2.88775905
3.92332170 8.72579800 4.57154670
5.06026230 8.27997900 3.28498230
5.51267250 11.65344380 1.84411575
3.42353070 11.64128240 4.70429115
11.54368590 11.13586800 4.26725895
11.07327900 11.92622500 6.55305585
14.46724920 8.55683620 6.33615345
13.76518830 8.89183700 4.05802185
10.55824380 7.37958400 6.91631760
12.71244120 7.71536680 8.08961130
9.69827730 9.49310260 8.62327080
11.13163140 9.77328560 9.44923800
14.85742770 11.31832820 4.87410825
13.74534360 11.61240840 6.22030455
19.00198320 12.84714420 8.14561755
20.31237060 12.52090700 6.91422585
18.12871050 12.52126140 4.39956525
16.48766460 11.64329180 8.50739685
16.12388160 10.72242700 6.95280165
15.87972210 12.54453700 7.05100515
17.55226350 16.55731640 6.62489070
17.63545080 15.66491160 8.15988390
16.60913490 15.07183920 6.83858670
19.10596710 15.07721780 4.15983675
20.44246140 16.09819480 7.30821600
19.14175980 8.37603160 4.83757050
19.98443910 8.06476960 7.12369140
15.59677680 5.81321400 5.73536670
16.60226460 7.31542720 4.05212085
15.60653010 8.36057080 8.31630240
16.17922440 5.97936080 8.34403380
17.94845070 8.71781900 9.70135980
18.58197090 7.16577580 9.68164335
18.63534750 5.42200840 4.01455170
18.18177180 4.44201100 5.29196610
--------------------------------------------------------------------------------------------------------
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 563055. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8023. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2421
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448309E+04 (-0.4424233E+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 = 15492.27150360
-Hartree energ DENC = -21010.32929590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30776271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02863392
eigenvalues EBANDS = -1103.81954639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.30901013 eV
energy without entropy = 1448.28037621 energy(sigma->0) = 1448.29946549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1209924E+04 (-0.1135924E+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 = 15492.27150360
-Hartree energ DENC = -21010.32929590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30776271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01899903
eigenvalues EBANDS = -2313.73388087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.38504076 eV
energy without entropy = 238.36604173 energy(sigma->0) = 238.37870775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5992677E+03 (-0.5950568E+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 = 15492.27150360
-Hartree energ DENC = -21010.32929590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30776271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02455427
eigenvalues EBANDS = -2913.00715131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.88267444 eV
energy without entropy = -360.90722871 energy(sigma->0) = -360.89085920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7126959E+02 (-0.7101600E+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 = 15492.27150360
-Hartree energ DENC = -21010.32929590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30776271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02190414
eigenvalues EBANDS = -2984.27408856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.15226182 eV
energy without entropy = -432.17416596 energy(sigma->0) = -432.15956320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1622450E+01 (-0.1619211E+01)
number of electron 184.0000050 magnetization
augmentation part 8.2732770 magnetization
Broyden mixing:
rms(total) = 0.42541E+01 rms(broyden)= 0.42517E+01
rms(prec ) = 0.44135E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21010.32929590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30776271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02220603
eigenvalues EBANDS = -2985.89684020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.77471157 eV
energy without entropy = -433.79691760 energy(sigma->0) = -433.78211358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4554810E+02 (-0.1482735E+02)
number of electron 184.0000047 magnetization
augmentation part 6.3708393 magnetization
Broyden mixing:
rms(total) = 0.20788E+01 rms(broyden)= 0.20780E+01
rms(prec ) = 0.21168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21437.72510585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.46324236
PAW double counting = 10119.16156060 -9973.65987992
entropy T*S EENTRO = 0.05076526
eigenvalues EBANDS = -2533.03040088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.22660925 eV
energy without entropy = -388.27737451 energy(sigma->0) = -388.24353100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3388916E+01 (-0.1307936E+01)
number of electron 184.0000048 magnetization
augmentation part 6.0911513 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
1.2828 1.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21579.08433336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.47488480
PAW double counting = 14996.34250178 -14851.54534981
entropy T*S EENTRO = 0.03662093
eigenvalues EBANDS = -2395.57522722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.83769368 eV
energy without entropy = -384.87431461 energy(sigma->0) = -384.84990066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1453684E+01 (-0.2717364E+00)
number of electron 184.0000048 magnetization
augmentation part 6.1813006 magnetization
Broyden mixing:
rms(total) = 0.43805E+00 rms(broyden)= 0.43798E+00
rms(prec ) = 0.45715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4548
2.2318 1.0664 1.0664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21654.34621094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46677561
PAW double counting = 17234.02352202 -17089.44700851
entropy T*S EENTRO = 0.03930020
eigenvalues EBANDS = -2322.63359696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38400938 eV
energy without entropy = -383.42330959 energy(sigma->0) = -383.39710945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5349732E+00 (-0.1240823E+00)
number of electron 184.0000048 magnetization
augmentation part 6.1569693 magnetization
Broyden mixing:
rms(total) = 0.12796E+00 rms(broyden)= 0.12783E+00
rms(prec ) = 0.14715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
2.2775 1.1374 0.9483 0.9483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21735.12403320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46190364
PAW double counting = 18874.43252667 -18730.14784563
entropy T*S EENTRO = 0.02349880
eigenvalues EBANDS = -2245.00829569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84903621 eV
energy without entropy = -382.87253500 energy(sigma->0) = -382.85686914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9701617E-01 (-0.1639058E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1475585 magnetization
Broyden mixing:
rms(total) = 0.89043E-01 rms(broyden)= 0.89009E-01
rms(prec ) = 0.10687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
2.2411 1.3075 1.0475 1.0475 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21755.66379003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02740117
PAW double counting = 18972.80228325 -18828.49514977
entropy T*S EENTRO = 0.05104195
eigenvalues EBANDS = -2224.98701580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75202004 eV
energy without entropy = -382.80306198 energy(sigma->0) = -382.76903402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1184954E-01 (-0.2721797E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1470864 magnetization
Broyden mixing:
rms(total) = 0.90086E-01 rms(broyden)= 0.89937E-01
rms(prec ) = 0.10412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
2.2563 1.4154 1.0067 1.0067 0.7392 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21772.66830382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32719169
PAW double counting = 18979.93303051 -18835.57163112
entropy T*S EENTRO = 0.04803153
eigenvalues EBANDS = -2208.32169848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74017049 eV
energy without entropy = -382.78820202 energy(sigma->0) = -382.75618100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2879216E-01 (-0.1129888E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1428547 magnetization
Broyden mixing:
rms(total) = 0.71846E-01 rms(broyden)= 0.71705E-01
rms(prec ) = 0.85408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
2.2677 1.3701 0.9640 0.9640 0.6674 0.5885 0.5885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21780.01727124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48893708
PAW double counting = 18993.14163976 -18848.77035447
entropy T*S EENTRO = 0.05340485
eigenvalues EBANDS = -2201.12094351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71137833 eV
energy without entropy = -382.76478318 energy(sigma->0) = -382.72917995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7295174E-02 (-0.2137480E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1414807 magnetization
Broyden mixing:
rms(total) = 0.43909E-01 rms(broyden)= 0.43824E-01
rms(prec ) = 0.58322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
2.2988 2.2988 1.0704 1.0704 0.8146 0.8146 0.5545 0.5545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21783.19394827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53963694
PAW double counting = 18994.34736724 -18849.96883150
entropy T*S EENTRO = 0.05291488
eigenvalues EBANDS = -2197.99443165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70408316 eV
energy without entropy = -382.75699804 energy(sigma->0) = -382.72172145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1265399E-01 (-0.5866805E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1393512 magnetization
Broyden mixing:
rms(total) = 0.59727E-01 rms(broyden)= 0.59581E-01
rms(prec ) = 0.69893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
2.5568 2.5568 1.1247 1.1247 0.9712 0.6634 0.6634 0.5276 0.5276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21806.76060417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86599289
PAW double counting = 18947.08665167 -18802.63967480
entropy T*S EENTRO = 0.05230285
eigenvalues EBANDS = -2174.80930681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69142917 eV
energy without entropy = -382.74373203 energy(sigma->0) = -382.70886346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5535663E-02 (-0.6831693E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1413478 magnetization
Broyden mixing:
rms(total) = 0.33738E-01 rms(broyden)= 0.33491E-01
rms(prec ) = 0.41190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
2.6881 2.6881 1.1006 1.1006 1.0353 0.7449 0.7449 0.5500 0.5500 0.3745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21817.22640578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03098030
PAW double counting = 18949.12717770 -18804.66578007
entropy T*S EENTRO = 0.05460634
eigenvalues EBANDS = -2164.51968118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68589351 eV
energy without entropy = -382.74049985 energy(sigma->0) = -382.70409562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2224123E-02 (-0.6401117E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1385315 magnetization
Broyden mixing:
rms(total) = 0.18629E-01 rms(broyden)= 0.18608E-01
rms(prec ) = 0.25126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
2.9868 2.5963 1.0888 1.0888 0.9196 0.9196 0.9164 0.5565 0.5565 0.5447
0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21824.08603603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11811874
PAW double counting = 18940.01654292 -18795.54883832
entropy T*S EENTRO = 0.05219884
eigenvalues EBANDS = -2157.75331299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68811764 eV
energy without entropy = -382.74031648 energy(sigma->0) = -382.70551725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5986293E-02 (-0.3243736E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1370385 magnetization
Broyden mixing:
rms(total) = 0.12842E-01 rms(broyden)= 0.12825E-01
rms(prec ) = 0.18349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
3.6922 2.5277 1.6507 1.3092 0.9237 0.9237 0.8375 0.8375 0.5732 0.5732
0.5556 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21830.72989763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17900538
PAW double counting = 18929.29871006 -18784.82530970
entropy T*S EENTRO = 0.05278841
eigenvalues EBANDS = -2151.18260965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69410393 eV
energy without entropy = -382.74689234 energy(sigma->0) = -382.71170006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1338653E-01 (-0.1012726E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1349884 magnetization
Broyden mixing:
rms(total) = 0.30088E-01 rms(broyden)= 0.30034E-01
rms(prec ) = 0.33970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
4.2011 2.4135 2.2803 1.2391 0.9522 0.9522 0.9841 0.9841 0.5646 0.5646
0.5483 0.5483 0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21841.95823713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26256813
PAW double counting = 18912.22175802 -18767.74217051
entropy T*S EENTRO = 0.05147770
eigenvalues EBANDS = -2140.05609587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70749046 eV
energy without entropy = -382.75896817 energy(sigma->0) = -382.72464970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5032604E-02 (-0.5110968E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1358424 magnetization
Broyden mixing:
rms(total) = 0.14915E-01 rms(broyden)= 0.14895E-01
rms(prec ) = 0.16830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
4.3148 2.4406 1.9894 1.3715 1.0490 1.0490 0.9718 0.9718 0.5738 0.5738
0.6355 0.6355 0.5107 0.3899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21845.89372603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28456943
PAW double counting = 18911.13062098 -18766.65050171
entropy T*S EENTRO = 0.05180722
eigenvalues EBANDS = -2136.14850215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71252307 eV
energy without entropy = -382.76433028 energy(sigma->0) = -382.72979214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4715769E-02 (-0.1422655E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1368982 magnetization
Broyden mixing:
rms(total) = 0.67194E-02 rms(broyden)= 0.66436E-02
rms(prec ) = 0.81599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
4.8303 2.2825 2.1076 1.4505 1.4505 1.0733 0.9562 0.9562 0.8256 0.8256
0.5710 0.5710 0.5920 0.5920 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21847.11725718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28083028
PAW double counting = 18912.68390241 -18768.20246973
entropy T*S EENTRO = 0.05266216
eigenvalues EBANDS = -2134.92811597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71723884 eV
energy without entropy = -382.76990100 energy(sigma->0) = -382.73479289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6917546E-02 (-0.5887970E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1365767 magnetization
Broyden mixing:
rms(total) = 0.54313E-02 rms(broyden)= 0.54236E-02
rms(prec ) = 0.64464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
6.1066 2.6821 2.3735 1.4349 1.4349 1.0985 1.0319 1.0319 0.5713 0.5713
0.7512 0.7512 0.7393 0.7393 0.5600 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21849.50588547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28616423
PAW double counting = 18918.20999127 -18773.72809246
entropy T*S EENTRO = 0.05267780
eigenvalues EBANDS = -2132.55222095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72415638 eV
energy without entropy = -382.77683418 energy(sigma->0) = -382.74171565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3803535E-02 (-0.1858440E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1363566 magnetization
Broyden mixing:
rms(total) = 0.36327E-02 rms(broyden)= 0.36311E-02
rms(prec ) = 0.42919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
6.5232 2.9035 2.3312 1.7139 1.1399 1.1399 1.1883 1.1883 0.9145 0.9145
0.5711 0.5711 0.7834 0.7834 0.6181 0.5928 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21851.05248430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28533755
PAW double counting = 18916.44724399 -18771.96481987
entropy T*S EENTRO = 0.05266032
eigenvalues EBANDS = -2131.00910681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72795992 eV
energy without entropy = -382.78062024 energy(sigma->0) = -382.74551336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4473565E-02 (-0.2739502E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1364152 magnetization
Broyden mixing:
rms(total) = 0.44312E-02 rms(broyden)= 0.44299E-02
rms(prec ) = 0.50137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
6.9990 3.4696 2.3759 1.7964 1.2790 1.2790 1.1496 1.1496 1.0200 0.8734
0.8734 0.8084 0.8084 0.5712 0.5712 0.6215 0.5835 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21851.67927545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27898033
PAW double counting = 18918.73687723 -18774.25457665
entropy T*S EENTRO = 0.05277552
eigenvalues EBANDS = -2130.38042366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73243348 eV
energy without entropy = -382.78520900 energy(sigma->0) = -382.75002532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2605206E-02 (-0.1540043E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1362439 magnetization
Broyden mixing:
rms(total) = 0.19021E-02 rms(broyden)= 0.18958E-02
rms(prec ) = 0.21569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
7.4873 3.7636 2.3390 2.3390 1.4484 1.4484 1.1095 1.1095 0.9315 0.9315
1.0098 0.5713 0.5713 0.8241 0.8241 0.7283 0.7024 0.5722 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21852.01769764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27446674
PAW double counting = 18920.15653268 -18775.67467875
entropy T*S EENTRO = 0.05257109
eigenvalues EBANDS = -2130.03944202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73503869 eV
energy without entropy = -382.78760978 energy(sigma->0) = -382.75256239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1483456E-02 (-0.7539412E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1363573 magnetization
Broyden mixing:
rms(total) = 0.14583E-02 rms(broyden)= 0.14573E-02
rms(prec ) = 0.16492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5252
7.6239 3.9362 2.2941 2.2941 1.4011 1.4011 1.1112 1.1112 1.0995 1.0995
1.0885 0.5712 0.5712 0.8152 0.8152 0.8336 0.8336 0.6367 0.5775 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21852.13415576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27080458
PAW double counting = 18919.79986098 -18775.31728284
entropy T*S EENTRO = 0.05260779
eigenvalues EBANDS = -2129.92156608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73652214 eV
energy without entropy = -382.78912993 energy(sigma->0) = -382.75405807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5605767E-03 (-0.2905453E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1362281 magnetization
Broyden mixing:
rms(total) = 0.12776E-02 rms(broyden)= 0.12711E-02
rms(prec ) = 0.14183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6007
8.1253 4.3856 2.4837 2.4837 1.5840 1.5840 1.3141 1.3141 1.1947 1.1947
0.5712 0.5712 0.8704 0.8704 0.9086 0.9086 0.8192 0.8192 0.6482 0.5752
0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21852.19259594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27120934
PAW double counting = 18920.31139386 -18775.82894026
entropy T*S EENTRO = 0.05247844
eigenvalues EBANDS = -2129.86383736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73708272 eV
energy without entropy = -382.78956116 energy(sigma->0) = -382.75457554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5031053E-03 (-0.2350217E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1361883 magnetization
Broyden mixing:
rms(total) = 0.90441E-03 rms(broyden)= 0.90423E-03
rms(prec ) = 0.98845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6405
8.2865 5.0088 2.6541 2.6541 2.0558 1.5095 1.5095 1.3633 1.1262 1.1262
0.5712 0.5712 0.9033 0.9033 0.8207 0.8207 0.9025 0.9025 0.7864 0.6521
0.5750 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21852.22191521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27019346
PAW double counting = 18920.80936951 -18776.32696243
entropy T*S EENTRO = 0.05249652
eigenvalues EBANDS = -2129.83397688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73758583 eV
energy without entropy = -382.79008235 energy(sigma->0) = -382.75508467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2243650E-03 (-0.8496689E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1361666 magnetization
Broyden mixing:
rms(total) = 0.50713E-03 rms(broyden)= 0.50645E-03
rms(prec ) = 0.54615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6379
8.3454 5.2286 2.7155 2.7155 1.7308 1.5850 1.5850 1.4815 1.1742 1.1742
0.5712 0.5712 0.8635 0.8635 0.9465 0.9465 0.9358 0.9358 0.8455 0.8455
0.6471 0.5753 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21852.23789958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27001994
PAW double counting = 18920.96978880 -18776.48743605
entropy T*S EENTRO = 0.05251684
eigenvalues EBANDS = -2129.81800934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73781019 eV
energy without entropy = -382.79032703 energy(sigma->0) = -382.75531581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5599955E-04 (-0.2368732E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1361667 magnetization
Broyden mixing:
rms(total) = 0.38824E-03 rms(broyden)= 0.38816E-03
rms(prec ) = 0.42387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
8.3304 5.5341 2.7227 2.7227 2.2188 2.2188 1.5282 1.5282 1.1171 1.1171
1.2312 0.5712 0.5712 1.0209 1.0209 0.8759 0.8759 0.8440 0.8440 0.8369
0.8369 0.6489 0.5752 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21852.24405638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26977781
PAW double counting = 18920.61092621 -18776.12858181
entropy T*S EENTRO = 0.05251557
eigenvalues EBANDS = -2129.81165679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73786619 eV
energy without entropy = -382.79038177 energy(sigma->0) = -382.75537138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7473431E-04 (-0.3540674E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1361987 magnetization
Broyden mixing:
rms(total) = 0.20218E-03 rms(broyden)= 0.20083E-03
rms(prec ) = 0.22701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6619
8.5068 5.7352 2.9019 2.6903 2.0079 1.8759 1.8759 1.3014 1.3014 1.1175
1.1175 0.5712 0.5712 1.1546 1.1546 0.8635 0.8635 0.8503 0.8503 0.8777
0.8777 0.8693 0.6486 0.5752 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21852.25932270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26978390
PAW double counting = 18920.19948101 -18775.71719075
entropy T*S EENTRO = 0.05253256
eigenvalues EBANDS = -2129.79643415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73794093 eV
energy without entropy = -382.79047349 energy(sigma->0) = -382.75545178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1982633E-04 (-0.1136627E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1361930 magnetization
Broyden mixing:
rms(total) = 0.18780E-03 rms(broyden)= 0.18777E-03
rms(prec ) = 0.20438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6365
8.5245 5.7352 2.9151 2.5432 2.0359 2.0359 1.6220 1.4497 1.4497 1.1251
1.1251 1.3192 0.5712 0.5712 0.3889 0.8729 0.8729 1.0130 1.0130 0.8371
0.8371 0.8834 0.7912 0.7912 0.5752 0.6492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21852.26636163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26987869
PAW double counting = 18920.22251064 -18775.74025596
entropy T*S EENTRO = 0.05252972
eigenvalues EBANDS = -2129.78947140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73796075 eV
energy without entropy = -382.79049047 energy(sigma->0) = -382.75547066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3524152E-05 (-0.3652853E-07)
number of electron 184.0000047 magnetization
augmentation part 6.1361930 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.27150360
-Hartree energ DENC = -21852.26918012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26996262
PAW double counting = 18920.28202072 -18775.79976229
entropy T*S EENTRO = 0.05252902
eigenvalues EBANDS = -2129.78674342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73796428 eV
energy without entropy = -382.79049329 energy(sigma->0) = -382.75547395
--------------------------------------------------------------------------------------------------------
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 -57.5100 2 -57.3812 3 -57.9279 4 -57.7345 5 -57.5820
6 -58.1274 7 -92.9806 8 -93.4619 9 -92.9792 10 -92.7744
11 -92.7745 12 -93.1835 13 -93.6868 14 -93.1052 15 -92.7954
16 -92.7453 17 -79.3166 18 -79.6166 19 -80.3835 20 -80.1952
21 -79.6361 22 -79.8136 23 -80.5360 24 -80.3318 25 -71.9125
26 -72.1509 27 -72.2274 28 -71.9156 29 -72.1377 30 -72.2777
31 -41.6503 32 -41.5469 33 -43.3773 34 -41.1796 35 -41.1414
36 -41.2432 37 -41.7233 38 -41.7623 39 -41.6960 40 -44.7274
41 -44.6699 42 -39.6146 43 -39.7433 44 -39.7884 45 -39.9360
46 -39.6236 47 -39.7599 48 -42.8391 49 -42.8713 50 -42.3376
51 -42.8897 52 -41.9168 53 -41.7483 54 -43.8428 55 -41.4299
56 -41.3081 57 -41.4569 58 -41.8956 59 -41.9113 60 -41.8494
61 -44.8885 62 -44.8020 63 -39.8419 64 -39.7572 65 -39.8290
66 -39.7851 67 -39.7108 68 -39.7674 69 -42.8767 70 -42.9578
71 -42.9955 72 -43.0305
E-fermi : -5.1513 XC(G=0): -1.0238 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1140 2.00000
2 -24.9658 2.00000
3 -24.5848 2.00000
4 -24.4131 2.00000
5 -24.2601 2.00000
6 -24.0140 2.00000
7 -23.7169 2.00000
8 -23.4801 2.00000
9 -20.4825 2.00000
10 -20.4800 2.00000
11 -20.3047 2.00000
12 -20.1958 2.00000
13 -19.5014 2.00000
14 -19.3804 2.00000
15 -17.4052 2.00000
16 -17.1872 2.00000
17 -16.9262 2.00000
18 -16.6570 2.00000
19 -16.4168 2.00000
20 -16.2350 2.00000
21 -13.7517 2.00000
22 -13.5442 2.00000
23 -13.4228 2.00000
24 -13.1551 2.00000
25 -12.7468 2.00000
26 -12.7348 2.00000
27 -12.5907 2.00000
28 -12.4661 2.00000
29 -12.3312 2.00000
30 -12.0814 2.00000
31 -11.7729 2.00000
32 -11.5555 2.00000
33 -11.4188 2.00000
34 -11.3344 2.00000
35 -11.2739 2.00000
36 -11.1867 2.00000
37 -10.5252 2.00000
38 -10.4607 2.00000
39 -10.3950 2.00000
40 -10.1335 2.00000
41 -10.1009 2.00000
42 -9.9395 2.00000
43 -9.8856 2.00000
44 -9.7777 2.00000
45 -9.7416 2.00000
46 -9.6659 2.00000
47 -9.5696 2.00000
48 -9.5466 2.00000
49 -9.4928 2.00000
50 -9.3662 2.00000
51 -9.2262 2.00000
52 -9.1780 2.00000
53 -9.0860 2.00000
54 -9.0512 2.00000
55 -9.0066 2.00000
56 -8.8755 2.00000
57 -8.8477 2.00000
58 -8.6447 2.00000
59 -8.5997 2.00000
60 -8.5533 2.00000
61 -8.5201 2.00000
62 -8.3101 2.00000
63 -8.2248 2.00000
64 -8.1542 2.00000
65 -8.1163 2.00000
66 -8.0140 2.00000
67 -7.9567 2.00000
68 -7.8998 2.00000
69 -7.8037 2.00000
70 -7.7389 2.00000
71 -7.5287 2.00000
72 -7.4466 2.00000
73 -7.4200 2.00000
74 -7.3210 2.00000
75 -7.1796 2.00000
76 -7.1368 2.00000
77 -7.0710 2.00000
78 -6.9817 2.00000
79 -6.9031 2.00000
80 -6.8443 2.00000
81 -6.8121 2.00000
82 -6.6591 2.00000
83 -6.5844 2.00000
84 -6.4817 2.00000
85 -6.0854 2.00000
86 -6.0042 2.00000
87 -5.8775 2.00000
88 -5.7039 2.00066
89 -5.3881 2.07037
90 -5.3623 2.05986
91 -5.3218 2.00469
92 -5.2769 1.86441
93 -0.8553 -0.00000
94 -0.7243 -0.00000
95 -0.4185 -0.00000
96 -0.2623 -0.00000
97 -0.1962 -0.00000
98 -0.1205 -0.00000
99 -0.0444 -0.00000
100 -0.0042 -0.00000
101 0.1488 -0.00000
102 0.1968 0.00000
103 0.2576 0.00000
104 0.3369 0.00000
105 0.3789 0.00000
106 0.4085 0.00000
107 0.5119 0.00000
108 0.5400 0.00000
109 0.5613 0.00000
110 0.6128 0.00000
111 0.6418 0.00000
112 0.6852 0.00000
113 0.6935 0.00000
114 0.7178 0.00000
115 0.7690 0.00000
116 0.7852 0.00000
117 0.8189 0.00000
118 0.8266 0.00000
119 0.8466 0.00000
120 0.8903 0.00000
121 0.9054 0.00000
122 0.9344 0.00000
123 0.9757 0.00000
124 1.0366 0.00000
125 1.0577 0.00000
126 1.0747 0.00000
127 1.1097 0.00000
128 1.1275 0.00000
129 1.1630 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
10.175 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.531 17.991 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.434 -0.002
-0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.002 8.426
-0.004 -0.005 8.438 -0.003 0.005 -18.646 0.005 -0.010
-0.010 -0.013 -0.003 8.434 -0.002 0.005 -18.638 0.003
0.004 0.005 0.005 -0.002 8.426 -0.010 0.003 -18.624
total augmentation occupancy for first ion, spin component: 1
7.275 -3.086 0.095 0.199 -0.031 0.014 0.031 -0.005
-3.086 1.337 -0.072 -0.157 0.033 -0.008 -0.017 0.003
0.095 -0.072 1.591 -0.001 -0.006 0.138 -0.003 0.005
0.199 -0.157 -0.001 1.588 0.003 -0.003 0.131 -0.002
-0.031 0.033 -0.006 0.003 1.608 0.005 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.005 0.003 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4658.14290 4828.82865 6005.28749 672.50804 -496.99000 1127.78060
Hartree 6622.77161 6949.25362 8280.25330 609.29356 -431.06251 1109.93694
E(xc) -723.63593 -724.09656 -723.93262 0.12339 -0.31783 -0.16195
Local -13268.69367-13767.47446-16257.56291 -1282.00925 907.66272 -2244.65126
n-local -64.95078 -61.66548 -62.85605 -1.53743 1.17966 -2.14614
augment 10.84200 10.21642 9.90961 -0.17144 1.35169 0.07603
Kinetic 2746.32593 2740.46723 2722.76980 3.86199 17.27993 11.98060
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4352000 -11.7078396 -13.3686383 2.0688615 -0.8963391 2.8148072
in kB -1.1455924 -2.0842261 -2.3798810 0.3682981 -0.1595660 0.5010911
external PRESSURE = -1.8698998 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.108E+03 -.312E+02 -.107E+03 -.107E+03 0.299E+02 0.103E+03 -.122E+01 0.133E+01 0.323E+01 0.238E-03 -.105E-03 0.279E-03
0.659E+02 0.185E+03 0.283E+02 -.656E+02 -.182E+03 -.280E+02 -.359E+00 -.304E+01 -.327E+00 0.290E-03 -.168E-04 0.703E-04
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0.571E+02 -.745E+02 -.128E+03 -.546E+02 0.751E+02 0.128E+03 -.261E+01 -.109E+01 -.190E+00 -.476E-03 0.154E-04 0.101E-03
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0.875E+02 -.195E+02 -.265E+02 -.942E+02 0.218E+02 0.253E+02 0.669E+01 -.227E+01 0.123E+01 0.267E-03 -.670E-04 0.395E-04
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-.364E+02 -.621E+02 0.852E+02 0.397E+02 0.695E+02 -.894E+02 -.309E+01 -.683E+01 0.401E+01 -.103E-03 -.100E-03 -.962E-04
0.755E+01 -.137E+02 -.861E+02 -.747E+01 0.134E+02 0.909E+02 0.474E-01 0.224E+00 -.529E+01 -.968E-04 0.120E-04 0.353E-04
0.272E+02 0.307E+02 -.365E+01 -.294E+02 -.344E+02 0.237E+01 0.158E+01 0.437E+01 0.198E+01 -.146E-03 0.799E-04 0.136E-05
0.431E+02 -.634E+02 -.642E+01 -.462E+02 0.673E+02 0.484E+01 0.291E+01 -.414E+01 0.170E+01 -.108E-03 -.769E-04 0.135E-04
0.107E+02 -.827E+02 0.143E+02 -.109E+02 0.877E+02 -.164E+02 0.178E+00 -.492E+01 0.213E+01 -.543E-04 -.550E-04 0.476E-04
0.340E+01 -.370E+02 -.733E+02 -.317E+01 0.376E+02 0.787E+02 -.221E+00 -.589E+00 -.533E+01 -.450E-04 -.243E-04 0.123E-03
0.614E+02 -.167E+02 0.420E+00 -.661E+02 0.144E+02 -.154E+01 0.477E+01 0.228E+01 0.111E+01 -.850E-04 -.568E-04 0.291E-04
-.352E+02 -.893E+02 0.884E+02 0.371E+02 0.957E+02 -.936E+02 -.196E+01 -.631E+01 0.515E+01 -.412E-04 -.620E-04 -.122E-03
-.369E+02 -.894E+02 -.735E+02 0.371E+02 0.954E+02 0.796E+02 -.190E+00 -.588E+01 -.596E+01 -.243E-04 0.107E-04 0.106E-03
-.485E+02 0.154E+02 0.528E+02 0.492E+02 -.156E+02 -.556E+02 -.685E+00 0.138E+00 0.295E+01 0.283E-04 0.100E-03 -.916E-04
-.740E+02 0.269E+02 -.190E+02 0.764E+02 -.278E+02 0.207E+02 -.242E+01 0.816E+00 -.171E+01 0.474E-04 0.206E-04 0.308E-04
0.350E+02 0.479E+02 0.169E+01 -.376E+02 -.492E+02 -.701E+00 0.263E+01 0.134E+01 -.983E+00 -.223E-03 0.517E-04 0.321E-04
0.409E+01 0.312E+01 0.551E+02 -.463E+01 -.137E+01 -.575E+02 0.539E+00 -.178E+01 0.246E+01 -.149E-03 0.183E-03 -.799E-04
0.295E+02 -.703E+00 -.330E+02 -.319E+02 0.280E+01 0.333E+02 0.233E+01 -.206E+01 -.302E+00 -.140E-03 0.928E-04 0.311E-04
0.154E+02 0.602E+02 -.258E+02 -.165E+02 -.631E+02 0.262E+02 0.112E+01 0.285E+01 -.371E+00 -.774E-04 0.365E-05 0.227E-04
-.298E+02 -.570E+02 -.570E+02 0.309E+02 0.637E+02 0.587E+02 -.112E+01 -.684E+01 -.168E+01 -.373E-04 0.450E-04 0.453E-04
-.786E+02 0.583E+02 -.465E+02 0.846E+02 -.626E+02 0.482E+02 -.578E+01 0.421E+01 -.160E+01 -.231E-04 0.506E-04 0.169E-04
-.719E+02 0.124E+02 0.656E+02 0.770E+02 -.109E+02 -.703E+02 -.515E+01 -.154E+01 0.478E+01 0.432E-03 0.207E-03 -.363E-03
-.365E+02 0.846E+02 -.323E+02 0.385E+02 -.902E+02 0.367E+02 -.195E+01 0.544E+01 -.431E+01 0.153E-03 -.374E-03 0.398E-03
-----------------------------------------------------------------------------------------------
0.329E+02 -.536E+02 -.296E+02 -.924E-13 -.995E-13 0.355E-12 -.329E+02 0.536E+02 0.296E+02 -.261E-02 0.136E-02 0.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.73232 10.50354 5.11768 -0.084043 0.006755 -0.024287
8.29636 7.89870 4.38996 -0.024963 -0.016496 -0.016761
4.39029 9.07840 3.63812 -0.019381 -0.005636 -0.015782
19.26839 12.85793 7.07196 0.062085 -0.077143 0.094405
16.48363 11.69145 7.40058 -0.144596 -0.520575 -0.442781
17.57511 15.54821 7.06668 0.117223 -0.085913 -0.022517
8.34245 9.76197 4.48846 -0.044592 0.018011 0.004044
5.33489 10.67311 3.90519 -0.019169 0.022874 -0.012476
11.06170 10.74471 5.61946 -0.144467 -0.010295 -0.062639
13.60037 9.39065 5.44746 0.279308 0.830419 0.372594
11.50181 8.38229 7.51148 -0.119205 0.004414 -0.016812
18.07472 11.59360 6.46223 -0.089742 -0.396829 -0.302917
19.03601 14.57298 6.38664 0.131127 -0.075237 -0.009975
18.80935 8.47406 6.29914 0.151094 -0.300073 -0.118411
16.85056 6.45098 5.24410 -0.011471 0.100125 -0.032341
16.70333 7.36733 8.17714 0.143788 -0.061828 0.056099
8.72801 10.41639 3.01957 0.008592 -0.041925 0.018981
9.50955 10.19167 5.56990 -0.023731 0.078649 0.104352
6.07015 11.19932 2.49316 0.023057 -0.041359 0.069870
4.27183 11.89105 4.31326 0.065343 0.034768 -0.039818
17.76866 11.73784 4.83418 -0.312909 -0.570170 0.385185
18.56291 10.03475 6.70718 0.113525 0.480330 0.139708
18.87873 14.33226 4.73430 0.038618 0.002908 0.147437
20.44893 15.42507 6.61424 -0.065473 0.112138 -0.131570
12.06260 9.43821 6.21736 -0.507906 -0.179090 0.061294
10.64275 9.15741 8.80300 0.121239 -0.144172 -0.279978
13.90304 11.12889 5.33003 1.844808 -0.784044 -0.828108
17.43351 7.43992 6.57319 0.093745 0.149865 0.035889
17.77728 7.73993 9.47117 -0.236351 0.200738 -0.083932
17.89715 5.19950 4.67806 -0.015633 0.045377 -0.042643
6.38858 9.93106 5.99599 -0.011043 -0.003397 0.002010
6.97387 11.51912 5.48018 0.005582 -0.020369 -0.016524
7.96610 10.82732 2.56204 -0.034289 0.023604 -0.039187
8.14032 7.43782 5.37635 -0.004934 0.001639 0.014009
9.24716 7.51734 3.98834 0.009316 0.004822 -0.004129
7.49328 7.55873 3.71870 -0.004880 -0.024306 -0.009111
3.59393 9.20317 2.88776 0.008862 -0.005565 0.004093
3.92332 8.72580 4.57155 0.001778 0.004529 -0.002927
5.06026 8.27998 3.28498 -0.000528 0.000343 -0.002150
5.51267 11.65344 1.84412 -0.047624 0.039660 -0.053792
3.42353 11.64128 4.70429 -0.095294 -0.031461 0.044973
11.54369 11.13587 4.26726 -0.238086 -0.022533 0.005719
11.07328 11.92622 6.55306 0.024192 -0.167939 -0.105483
14.46725 8.55684 6.33615 0.122909 0.012882 -0.098288
13.76519 8.89184 4.05802 -0.197269 -0.126528 -0.149845
10.55824 7.37958 6.91632 0.063268 0.059691 0.148675
12.71244 7.71537 8.08961 -0.107040 0.071086 -0.070809
9.69828 9.49310 8.62327 0.026189 0.022347 0.037747
11.13163 9.77329 9.44924 -0.018542 -0.002805 -0.019793
14.85743 11.31833 4.87411 -1.627413 0.264073 0.941988
13.74534 11.61241 6.22030 0.561968 0.098327 -0.230725
19.00198 12.84714 8.14562 0.479564 0.164789 0.050241
20.31237 12.52091 6.91423 -0.168029 0.235361 0.167114
18.12871 12.52126 4.39957 0.207250 0.545945 -0.148643
16.48766 11.64329 8.50740 0.120177 -0.097236 -0.426784
16.12388 10.72243 6.95280 -0.644444 0.678897 0.698343
15.87972 12.54454 7.05101 -0.124140 -0.239550 0.113159
17.55226 16.55732 6.62489 0.017596 -0.014592 -0.007465
17.63545 15.66491 8.15988 0.011806 -0.008900 0.010045
16.60913 15.07184 6.83859 0.063971 -0.041281 -0.013886
19.10597 15.07722 4.15984 0.016833 0.110139 -0.105433
20.44246 16.09819 7.30822 0.049857 0.140317 0.071300
19.14176 8.37603 4.83757 -0.019278 -0.044898 0.101498
19.98444 8.06477 7.12369 -0.013681 -0.102457 -0.048198
15.59678 5.81321 5.73537 -0.006438 -0.014381 0.006269
16.60226 7.31543 4.05212 0.006149 -0.034301 0.035548
15.60653 8.36057 8.31630 -0.044416 0.041038 -0.002611
16.17922 5.97936 8.34403 0.016923 0.012852 0.002570
17.94845 8.71782 9.70136 0.020447 -0.130169 0.007050
18.58197 7.16578 9.68164 0.224196 -0.113029 0.050318
18.63535 5.42201 4.01455 -0.001312 0.003709 -0.003803
18.18177 4.44201 5.29197 0.019927 -0.066940 0.040805
-----------------------------------------------------------------------------------
total drift: -0.016126 0.003109 -0.002024
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.7379642760 eV
energy without entropy= -382.7904932947 energy(sigma->0) = -382.75547395
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.495 0.013 2.180
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.501 0.013 2.187
5 0.670 1.500 0.017 2.186
6 0.671 1.500 0.017 2.188
7 0.668 0.965 0.337 1.969
8 0.673 0.959 0.318 1.950
9 0.679 0.959 0.267 1.905
10 0.685 0.987 0.234 1.905
11 0.677 0.971 0.229 1.877
12 0.669 0.971 0.343 1.984
13 0.671 0.955 0.316 1.943
14 0.673 0.965 0.278 1.916
15 0.679 0.980 0.236 1.894
16 0.680 0.980 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.237 2.973 0.005 4.215
19 1.242 2.954 0.010 4.205
20 1.245 2.946 0.010 4.201
21 1.242 2.957 0.010 4.209
22 1.233 2.985 0.004 4.222
23 1.243 2.952 0.010 4.204
24 1.246 2.945 0.011 4.201
25 0.974 2.202 0.006 3.182
26 0.963 2.230 0.014 3.207
27 0.975 2.176 0.014 3.164
28 0.974 2.190 0.006 3.171
29 0.961 2.243 0.014 3.217
30 0.964 2.235 0.014 3.213
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.151 0.001 0.000 0.151
43 0.151 0.001 0.000 0.151
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.150 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.147 0.003 0.000 0.150
51 0.159 0.004 0.000 0.163
52 0.159 0.002 0.000 0.161
53 0.157 0.002 0.000 0.159
54 0.153 0.006 0.000 0.159
55 0.159 0.002 0.000 0.161
56 0.156 0.002 0.000 0.158
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.151 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 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.163 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.74 3.03 91.87
total amount of memory used by VASP MPI-rank0 563055. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8023. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 713.722
User time (sec): 643.135
System time (sec): 70.587
Elapsed time (sec): 716.388
Maximum memory used (kb): 1305692.
Average memory used (kb): N/A
Minor page faults: 381538
Major page faults: 0
Voluntary context switches: 12761