iterations/neb0_image08_iter73_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 13:46:14
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 0.342- 31 1.10 32 1.11 8 1.83 7 1.86
2 0.277 0.394 0.295- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.147 0.454 0.244- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.650 0.651 0.472- 53 1.09 52 1.10 13 1.85 12 1.94
5 0.562 0.582 0.520- 55 0.94 56 0.94 57 0.96 12 1.87
6 0.587 0.775 0.469- 60 1.09 58 1.09 59 1.10 13 1.84
7 0.276 0.487 0.301- 17 1.65 18 1.66 2 1.86 1 1.86
8 0.178 0.534 0.262- 20 1.67 19 1.68 1 1.83 3 1.87
9 0.364 0.536 0.377- 43 1.42 42 1.47 18 1.66 25 1.77
10 0.447 0.472 0.344- 44 1.39 45 1.41 27 1.77 25 1.80
11 0.382 0.416 0.501- 46 1.48 47 1.49 26 1.72 25 1.77
12 0.610 0.578 0.440- 21 1.64 22 1.65 5 1.87 4 1.94
13 0.637 0.733 0.422- 24 1.60 23 1.65 6 1.84 4 1.85
14 0.629 0.421 0.419- 64 1.46 63 1.50 22 1.63 28 1.75
15 0.562 0.325 0.351- 65 1.50 66 1.51 28 1.70 30 1.73
16 0.557 0.369 0.546- 67 1.47 68 1.51 29 1.71 28 1.79
17 0.291 0.518 0.203- 33 0.98 7 1.65
18 0.311 0.511 0.381- 9 1.66 7 1.66
19 0.203 0.561 0.168- 40 0.96 8 1.68
20 0.142 0.594 0.290- 41 0.96 8 1.67
21 0.589 0.590 0.341- 54 0.96 12 1.64
22 0.628 0.500 0.443- 14 1.63 12 1.65
23 0.632 0.717 0.315- 61 0.97 13 1.65
24 0.680 0.779 0.435- 62 0.99 13 1.60
25 0.396 0.465 0.407- 11 1.77 9 1.77 10 1.80
26 0.355 0.459 0.586- 49 1.01 48 1.02 11 1.72
27 0.446 0.559 0.321- 51 0.47 50 1.04 10 1.77
28 0.580 0.374 0.436- 15 1.70 14 1.75 16 1.79
29 0.593 0.386 0.631- 69 1.00 70 1.01 16 1.71
30 0.595 0.261 0.310- 71 1.03 72 1.03 15 1.73
31 0.213 0.496 0.401- 1 1.10
32 0.233 0.575 0.366- 1 1.11
33 0.267 0.541 0.172- 17 0.98
34 0.272 0.371 0.360- 2 1.10
35 0.309 0.376 0.268- 2 1.10
36 0.251 0.377 0.250- 2 1.10
37 0.120 0.460 0.193- 3 1.10
38 0.132 0.437 0.306- 3 1.10
39 0.170 0.414 0.221- 3 1.10
40 0.184 0.583 0.124- 19 0.96
41 0.114 0.581 0.316- 20 0.96
42 0.369 0.554 0.282- 9 1.47
43 0.371 0.591 0.436- 9 1.42
44 0.481 0.447 0.399- 10 1.39
45 0.449 0.430 0.269- 10 1.41
46 0.351 0.364 0.470- 11 1.48
47 0.424 0.387 0.537- 11 1.49
48 0.323 0.474 0.577- 26 1.02
49 0.373 0.487 0.630- 26 1.01
50 0.478 0.576 0.319- 27 1.04
51 0.437 0.573 0.339- 27 0.47
52 0.645 0.648 0.544- 4 1.10
53 0.685 0.636 0.462- 4 1.09
54 0.599 0.625 0.302- 21 0.96
55 0.568 0.595 0.578- 5 0.94
56 0.556 0.535 0.524- 5 0.94
57 0.538 0.608 0.498- 5 0.96
58 0.586 0.825 0.439- 6 1.09
59 0.588 0.782 0.542- 6 1.10
60 0.556 0.751 0.453- 6 1.09
61 0.636 0.755 0.275- 23 0.97
62 0.682 0.810 0.486- 24 0.99
63 0.637 0.417 0.321- 14 1.50
64 0.667 0.397 0.472- 14 1.46
65 0.520 0.292 0.382- 15 1.50
66 0.552 0.367 0.269- 15 1.51
67 0.520 0.417 0.557- 16 1.47
68 0.539 0.299 0.554- 16 1.51
69 0.598 0.434 0.647- 29 1.00
70 0.620 0.358 0.645- 29 1.01
71 0.620 0.271 0.265- 30 1.03
72 0.604 0.221 0.350- 30 1.03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.223635480 0.524862760 0.341927690
0.277236500 0.394362440 0.294533860
0.147016080 0.453875560 0.243537870
0.649998980 0.651091550 0.471583360
0.562143950 0.581544690 0.519578220
0.587380180 0.775157800 0.469206890
0.276462300 0.487149240 0.300699590
0.177908310 0.534080140 0.261771640
0.363974170 0.536025610 0.377008010
0.447060920 0.471936200 0.343762070
0.381843970 0.416243070 0.501167180
0.610250590 0.578330210 0.440196730
0.636733440 0.733428370 0.422428640
0.629030920 0.420742070 0.419470270
0.561556620 0.324826930 0.350870320
0.557159950 0.369212820 0.545633390
0.290930450 0.518492170 0.202841710
0.311309420 0.511116660 0.380758010
0.202866630 0.560965170 0.168029420
0.142225760 0.594457410 0.289575820
0.588521630 0.590308530 0.340917590
0.627949960 0.500315960 0.443026730
0.631637480 0.716940690 0.315029200
0.679976710 0.778853310 0.435326040
0.396195060 0.465136030 0.406928190
0.355491540 0.459043500 0.585772850
0.445955500 0.558567040 0.321245150
0.580249380 0.373999970 0.435796000
0.593138970 0.386397410 0.630876130
0.594975470 0.260994490 0.310418640
0.213300090 0.496344160 0.401359770
0.233467440 0.575151120 0.365644810
0.266621900 0.541226560 0.171637620
0.272154710 0.371490160 0.360311530
0.309132140 0.375916750 0.268100030
0.250891780 0.376870690 0.249697130
0.120480220 0.459739140 0.193455640
0.131685990 0.436597000 0.306302960
0.169584510 0.413914350 0.220554250
0.184491850 0.583019970 0.124380640
0.114498780 0.580972450 0.316425730
0.368576990 0.553554560 0.282203910
0.370615910 0.590830710 0.435632060
0.480717820 0.447344390 0.398691820
0.448658750 0.429772390 0.268864310
0.351028150 0.363750250 0.469607070
0.424028480 0.387316470 0.537164700
0.323370370 0.473786020 0.576542060
0.372991950 0.487005680 0.629862880
0.478321110 0.576451370 0.319050990
0.437070430 0.573178150 0.338676680
0.644992190 0.648437420 0.544434500
0.684730090 0.635852550 0.462445500
0.599448760 0.624559830 0.302124540
0.568134760 0.595233060 0.578431630
0.555757170 0.535492750 0.524049980
0.537685900 0.608197000 0.498463640
0.585984160 0.824883790 0.439124710
0.587792930 0.782323470 0.541611750
0.555870460 0.750786800 0.453022090
0.635543640 0.754780730 0.275078070
0.681933370 0.810367990 0.485787070
0.637412930 0.416951550 0.320899130
0.666715570 0.396997530 0.472051170
0.519578370 0.291635820 0.381880700
0.552176410 0.366519450 0.268873320
0.520468570 0.417277040 0.556515040
0.539214370 0.298984590 0.554114170
0.597553990 0.434195040 0.647223290
0.620166260 0.358426440 0.644519190
0.619691190 0.271326870 0.265249270
0.604321060 0.221383130 0.349825470
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)
0.22363548 0.52486276 0.34192769
0.27723650 0.39436244 0.29453386
0.14701608 0.45387556 0.24353787
0.64999898 0.65109155 0.47158336
0.56214395 0.58154469 0.51957822
0.58738018 0.77515780 0.46920689
0.27646230 0.48714924 0.30069959
0.17790831 0.53408014 0.26177164
0.36397417 0.53602561 0.37700801
0.44706092 0.47193620 0.34376207
0.38184397 0.41624307 0.50116718
0.61025059 0.57833021 0.44019673
0.63673344 0.73342837 0.42242864
0.62903092 0.42074207 0.41947027
0.56155662 0.32482693 0.35087032
0.55715995 0.36921282 0.54563339
0.29093045 0.51849217 0.20284171
0.31130942 0.51111666 0.38075801
0.20286663 0.56096517 0.16802942
0.14222576 0.59445741 0.28957582
0.58852163 0.59030853 0.34091759
0.62794996 0.50031596 0.44302673
0.63163748 0.71694069 0.31502920
0.67997671 0.77885331 0.43532604
0.39619506 0.46513603 0.40692819
0.35549154 0.45904350 0.58577285
0.44595550 0.55856704 0.32124515
0.58024938 0.37399997 0.43579600
0.59313897 0.38639741 0.63087613
0.59497547 0.26099449 0.31041864
0.21330009 0.49634416 0.40135977
0.23346744 0.57515112 0.36564481
0.26662190 0.54122656 0.17163762
0.27215471 0.37149016 0.36031153
0.30913214 0.37591675 0.26810003
0.25089178 0.37687069 0.24969713
0.12048022 0.45973914 0.19345564
0.13168599 0.43659700 0.30630296
0.16958451 0.41391435 0.22055425
0.18449185 0.58301997 0.12438064
0.11449878 0.58097245 0.31642573
0.36857699 0.55355456 0.28220391
0.37061591 0.59083071 0.43563206
0.48071782 0.44734439 0.39869182
0.44865875 0.42977239 0.26886431
0.35102815 0.36375025 0.46960707
0.42402848 0.38731647 0.53716470
0.32337037 0.47378602 0.57654206
0.37299195 0.48700568 0.62986288
0.47832111 0.57645137 0.31905099
0.43707043 0.57317815 0.33867668
0.64499219 0.64843742 0.54443450
0.68473009 0.63585255 0.46244550
0.59944876 0.62455983 0.30212454
0.56813476 0.59523306 0.57843163
0.55575717 0.53549275 0.52404998
0.53768590 0.60819700 0.49846364
0.58598416 0.82488379 0.43912471
0.58779293 0.78232347 0.54161175
0.55587046 0.75078680 0.45302209
0.63554364 0.75478073 0.27507807
0.68193337 0.81036799 0.48578707
0.63741293 0.41695155 0.32089913
0.66671557 0.39699753 0.47205117
0.51957837 0.29163582 0.38188070
0.55217641 0.36651945 0.26887332
0.52046857 0.41727704 0.55651504
0.53921437 0.29898459 0.55411417
0.59755399 0.43419504 0.64722329
0.62016626 0.35842644 0.64451919
0.61969119 0.27132687 0.26524927
0.60432106 0.22138313 0.34982547
position of ions in cartesian coordinates (Angst):
6.70906440 10.49725520 5.12891535
8.31709500 7.88724880 4.41800790
4.41048240 9.07751120 3.65306805
19.49996940 13.02183100 7.07375040
16.86431850 11.63089380 7.79367330
17.62140540 15.50315600 7.03810335
8.29386900 9.74298480 4.51049385
5.33724930 10.68160280 3.92657460
10.91922510 10.72051220 5.65512015
13.41182760 9.43872400 5.15643105
11.45531910 8.32486140 7.51750770
18.30751770 11.56660420 6.60295095
19.10200320 14.66856740 6.33642960
18.87092760 8.41484140 6.29205405
16.84669860 6.49653860 5.26305480
16.71479850 7.38425640 8.18450085
8.72791350 10.36984340 3.04262565
9.33928260 10.22233320 5.71137015
6.08599890 11.21930340 2.52044130
4.26677280 11.88914820 4.34363730
17.65564890 11.80617060 5.11376385
18.83849880 10.00631920 6.64540095
18.94912440 14.33881380 4.72543800
20.39930130 15.57706620 6.52989060
11.88585180 9.30272060 6.10392285
10.66474620 9.18087000 8.78659275
13.37866500 11.17134080 4.81867725
17.40748140 7.47999940 6.53694000
17.79416910 7.72794820 9.46314195
17.84926410 5.21988980 4.65627960
6.39900270 9.92688320 6.02039655
7.00402320 11.50302240 5.48467215
7.99865700 10.82453120 2.57456430
8.16464130 7.42980320 5.40467295
9.27396420 7.51833500 4.02150045
7.52675340 7.53741380 3.74545695
3.61440660 9.19478280 2.90183460
3.95057970 8.73194000 4.59454440
5.08753530 8.27828700 3.30831375
5.53475550 11.66039940 1.86570960
3.43496340 11.61944900 4.74638595
11.05730970 11.07109120 4.23305865
11.11847730 11.81661420 6.53448090
14.42153460 8.94688780 5.98037730
13.45976250 8.59544780 4.03296465
10.53084450 7.27500500 7.04410605
12.72085440 7.74632940 8.05747050
9.70111110 9.47572040 8.64813090
11.18975850 9.74011360 9.44794320
14.34963330 11.52902740 4.78576485
13.11211290 11.46356300 5.08015020
19.34976570 12.96874840 8.16651750
20.54190270 12.71705100 6.93668250
17.98346280 12.49119660 4.53186810
17.04404280 11.90466120 8.67647445
16.67271510 10.70985500 7.86074970
16.13057700 12.16394000 7.47695460
17.57952480 16.49767580 6.58687065
17.63378790 15.64646940 8.12417625
16.67611380 15.01573600 6.79533135
19.06630920 15.09561460 4.12617105
20.45800110 16.20735980 7.28680605
19.12238790 8.33903100 4.81348695
20.00146710 7.93995060 7.08076755
15.58735110 5.83271640 5.72821050
16.56529230 7.33038900 4.03309980
15.61405710 8.34554080 8.34772560
16.17643110 5.97969180 8.31171255
17.92661970 8.68390080 9.70834935
18.60498780 7.16852880 9.66778785
18.59073570 5.42653740 3.97873905
18.12963180 4.42766260 5.24738205
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2388
Maximum index for augmentation-charges 1422 (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) : 0.1518315E+04 (-0.4447709E+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 = 15388.63586642
-Hartree energ DENC = -20813.17856041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.41880255
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03773482
eigenvalues EBANDS = -1129.44904055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1518.31475502 eV
energy without entropy = 1518.27702020 energy(sigma->0) = 1518.30217674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1250123E+04 (-0.1174769E+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 = 15388.63586642
-Hartree energ DENC = -20813.17856041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.41880255
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03420458
eigenvalues EBANDS = -2379.56867985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.19158548 eV
energy without entropy = 268.15738090 energy(sigma->0) = 268.18018396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6078703E+03 (-0.6042162E+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 = 15388.63586642
-Hartree energ DENC = -20813.17856041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.41880255
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01704668
eigenvalues EBANDS = -2987.42178060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.67867318 eV
energy without entropy = -339.69571986 energy(sigma->0) = -339.68435540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7033647E+02 (-0.7005022E+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 = 15388.63586642
-Hartree energ DENC = -20813.17856041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.41880255
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02781906
eigenvalues EBANDS = -3057.76902402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01514422 eV
energy without entropy = -410.04296328 energy(sigma->0) = -410.02441724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1521953E+01 (-0.1519148E+01)
number of electron 183.9999982 magnetization
augmentation part 8.6225578 magnetization
Broyden mixing:
rms(total) = 0.46773E+01 rms(broyden)= 0.46737E+01
rms(prec ) = 0.48452E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -20813.17856041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.41880255
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02821716
eigenvalues EBANDS = -3059.29137550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.53709759 eV
energy without entropy = -411.56531475 energy(sigma->0) = -411.54650331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5492680E+02 (-0.1684322E+02)
number of electron 183.9999983 magnetization
augmentation part 6.6442005 magnetization
Broyden mixing:
rms(total) = 0.22668E+01 rms(broyden)= 0.22660E+01
rms(prec ) = 0.23065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21267.44965046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.23895015
PAW double counting = 10335.37624142 -10190.37489305
entropy T*S EENTRO = 0.02658931
eigenvalues EBANDS = -2571.30510390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.61029451 eV
energy without entropy = -356.63688382 energy(sigma->0) = -356.61915762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4110279E+01 (-0.1733373E+01)
number of electron 183.9999982 magnetization
augmentation part 6.2960344 magnetization
Broyden mixing:
rms(total) = 0.10838E+01 rms(broyden)= 0.10834E+01
rms(prec ) = 0.11092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
1.2358 1.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21423.26511723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.15916178
PAW double counting = 15755.11765099 -15611.11212963
entropy T*S EENTRO = 0.01672376
eigenvalues EBANDS = -2419.29387725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.50001555 eV
energy without entropy = -352.51673932 energy(sigma->0) = -352.50559014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1463124E+01 (-0.1998959E+00)
number of electron 183.9999982 magnetization
augmentation part 6.3838148 magnetization
Broyden mixing:
rms(total) = 0.49071E+00 rms(broyden)= 0.49065E+00
rms(prec ) = 0.50981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
2.2600 1.0902 1.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21492.59784980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83411325
PAW double counting = 17779.56307986 -17635.83056873
entropy T*S EENTRO = 0.02528885
eigenvalues EBANDS = -2351.90852730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.03689186 eV
energy without entropy = -351.06218072 energy(sigma->0) = -351.04532148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6787921E+00 (-0.8866402E-01)
number of electron 183.9999982 magnetization
augmentation part 6.3552291 magnetization
Broyden mixing:
rms(total) = 0.11424E+00 rms(broyden)= 0.11414E+00
rms(prec ) = 0.13445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
2.2474 1.0148 1.0148 1.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21587.00058363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.54085511
PAW double counting = 19661.46575040 -19518.13764681
entropy T*S EENTRO = 0.02395044
eigenvalues EBANDS = -2261.12799726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.35809973 eV
energy without entropy = -350.38205017 energy(sigma->0) = -350.36608321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5181867E-01 (-0.3085279E-01)
number of electron 183.9999983 magnetization
augmentation part 6.3519551 magnetization
Broyden mixing:
rms(total) = 0.79327E-01 rms(broyden)= 0.79286E-01
rms(prec ) = 0.95966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
2.2222 1.3918 1.0578 1.0578 0.7813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21607.02582923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.96890738
PAW double counting = 19699.46888572 -19556.08109296
entropy T*S EENTRO = 0.01510796
eigenvalues EBANDS = -2241.52983195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.30628106 eV
energy without entropy = -350.32138902 energy(sigma->0) = -350.31131705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3287078E-01 (-0.3461163E-02)
number of electron 183.9999982 magnetization
augmentation part 6.3488525 magnetization
Broyden mixing:
rms(total) = 0.50937E-01 rms(broyden)= 0.50927E-01
rms(prec ) = 0.67746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
2.0995 2.0995 0.9338 0.9338 1.0933 1.0933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21623.14907478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.27874771
PAW double counting = 19726.27951383 -19582.84221773
entropy T*S EENTRO = 0.01666921
eigenvalues EBANDS = -2225.73462052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.27341028 eV
energy without entropy = -350.29007948 energy(sigma->0) = -350.27896668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2898296E-01 (-0.2301768E-02)
number of electron 183.9999982 magnetization
augmentation part 6.3467909 magnetization
Broyden mixing:
rms(total) = 0.26763E-01 rms(broyden)= 0.26753E-01
rms(prec ) = 0.41991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
2.5199 2.5199 1.0604 1.0604 0.8531 1.0196 1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21645.52640490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.66107629
PAW double counting = 19733.28200328 -19589.79000234
entropy T*S EENTRO = 0.02059522
eigenvalues EBANDS = -2203.76926688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.24442732 eV
energy without entropy = -350.26502254 energy(sigma->0) = -350.25129239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9367061E-02 (-0.1726607E-02)
number of electron 183.9999982 magnetization
augmentation part 6.3434231 magnetization
Broyden mixing:
rms(total) = 0.21628E-01 rms(broyden)= 0.21602E-01
rms(prec ) = 0.31684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
2.5593 2.5593 1.2725 1.2725 0.9682 0.9682 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21665.13334523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.95316245
PAW double counting = 19720.29101608 -19576.76139006
entropy T*S EENTRO = 0.02521610
eigenvalues EBANDS = -2184.48729162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.23506026 eV
energy without entropy = -350.26027636 energy(sigma->0) = -350.24346563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6153917E-02 (-0.1577017E-02)
number of electron 183.9999982 magnetization
augmentation part 6.3428123 magnetization
Broyden mixing:
rms(total) = 0.31147E-01 rms(broyden)= 0.31096E-01
rms(prec ) = 0.36763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
2.9726 2.5306 1.1600 1.1600 1.1428 1.1428 0.9354 0.7046 0.7046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21675.37624672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.03984958
PAW double counting = 19701.39773078 -19557.85552135
entropy T*S EENTRO = 0.02426116
eigenvalues EBANDS = -2174.34885963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.24121418 eV
energy without entropy = -350.26547534 energy(sigma->0) = -350.24930123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1026972E-02 (-0.8006119E-03)
number of electron 183.9999982 magnetization
augmentation part 6.3436604 magnetization
Broyden mixing:
rms(total) = 0.12760E-01 rms(broyden)= 0.12673E-01
rms(prec ) = 0.19042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4839
3.2597 2.8620 2.0915 1.0762 1.0762 1.1184 1.1184 1.0045 0.6161 0.6161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21681.22575701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.10446377
PAW double counting = 19697.62220961 -19554.06911062
entropy T*S EENTRO = 0.02610475
eigenvalues EBANDS = -2168.57772367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.24224115 eV
energy without entropy = -350.26834590 energy(sigma->0) = -350.25094273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1627112E-01 (-0.3383087E-02)
number of electron 183.9999982 magnetization
augmentation part 6.3410810 magnetization
Broyden mixing:
rms(total) = 0.45265E-01 rms(broyden)= 0.45180E-01
rms(prec ) = 0.50482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
3.8366 2.5806 2.1617 1.0949 1.0949 1.0829 1.0020 1.0020 0.8848 0.8848
0.3497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21692.83586133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.18980713
PAW double counting = 19684.70505116 -19541.15078383
entropy T*S EENTRO = 0.02417816
eigenvalues EBANDS = -2157.06847557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.25851227 eV
energy without entropy = -350.28269043 energy(sigma->0) = -350.26657165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1704246E-03 (-0.1352657E-02)
number of electron 183.9999982 magnetization
augmentation part 6.3416799 magnetization
Broyden mixing:
rms(total) = 0.14945E-01 rms(broyden)= 0.14891E-01
rms(prec ) = 0.17224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
4.3708 2.4931 2.0926 1.1845 1.1845 1.2370 0.9218 0.9218 0.9702 0.9702
0.8667 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21695.51509613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.21209137
PAW double counting = 19684.85177393 -19541.29535849
entropy T*S EENTRO = 0.02441412
eigenvalues EBANDS = -2154.41373866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.25834184 eV
energy without entropy = -350.28275597 energy(sigma->0) = -350.26647988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7124470E-02 (-0.1034416E-03)
number of electron 183.9999982 magnetization
augmentation part 6.3418246 magnetization
Broyden mixing:
rms(total) = 0.90648E-02 rms(broyden)= 0.90474E-02
rms(prec ) = 0.10685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
4.9273 2.4971 2.1315 1.5221 1.5221 0.9920 0.9920 1.1394 1.1394 0.9299
0.8523 0.8523 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21698.33386444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.21899240
PAW double counting = 19684.97929796 -19541.42077826
entropy T*S EENTRO = 0.02465025
eigenvalues EBANDS = -2151.61133624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.26546631 eV
energy without entropy = -350.29011656 energy(sigma->0) = -350.27368306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7680273E-02 (-0.4898878E-04)
number of electron 183.9999982 magnetization
augmentation part 6.3413093 magnetization
Broyden mixing:
rms(total) = 0.40516E-02 rms(broyden)= 0.40344E-02
rms(prec ) = 0.51253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6395
6.3053 2.7237 2.4318 1.5182 1.5182 1.1134 1.1134 1.2694 0.9647 0.9647
0.9154 0.8774 0.8774 0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21700.94207139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.22698532
PAW double counting = 19688.30123501 -19544.74272569
entropy T*S EENTRO = 0.02490756
eigenvalues EBANDS = -2149.01904942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.27314658 eV
energy without entropy = -350.29805414 energy(sigma->0) = -350.28144910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6037926E-02 (-0.4022072E-04)
number of electron 183.9999982 magnetization
augmentation part 6.3416482 magnetization
Broyden mixing:
rms(total) = 0.21704E-02 rms(broyden)= 0.21561E-02
rms(prec ) = 0.27613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
6.7373 2.8512 2.3449 1.6934 1.6934 1.2398 1.2398 0.9691 0.9691 1.0243
1.0243 0.8727 0.8720 0.8720 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21702.68418766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.22268665
PAW double counting = 19689.88122061 -19546.32135457
entropy T*S EENTRO = 0.02509170
eigenvalues EBANDS = -2147.28021325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.27918451 eV
energy without entropy = -350.30427621 energy(sigma->0) = -350.28754841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2905734E-02 (-0.1457186E-04)
number of electron 183.9999982 magnetization
augmentation part 6.3417653 magnetization
Broyden mixing:
rms(total) = 0.21540E-02 rms(broyden)= 0.21530E-02
rms(prec ) = 0.26301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6623
6.9347 3.2225 2.1738 1.9425 1.3192 1.3192 1.2930 1.2930 1.1070 1.1070
1.0108 1.0108 0.8226 0.8402 0.8402 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21703.02486515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.21807232
PAW double counting = 19690.24429261 -19546.68387570
entropy T*S EENTRO = 0.02499736
eigenvalues EBANDS = -2146.93828370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.28209024 eV
energy without entropy = -350.30708760 energy(sigma->0) = -350.29042270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2628433E-02 (-0.1536742E-04)
number of electron 183.9999982 magnetization
augmentation part 6.3416102 magnetization
Broyden mixing:
rms(total) = 0.11010E-02 rms(broyden)= 0.10948E-02
rms(prec ) = 0.13816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7289
7.5067 3.7447 2.3273 2.3273 1.6005 1.6005 1.1855 1.1855 0.9591 0.9591
1.0356 1.0356 0.9708 0.8693 0.8693 0.8551 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21703.27306331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.21314506
PAW double counting = 19692.24485070 -19548.68512949
entropy T*S EENTRO = 0.02514409
eigenvalues EBANDS = -2146.68723773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.28471868 eV
energy without entropy = -350.30986277 energy(sigma->0) = -350.29310004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1496186E-02 (-0.7193684E-05)
number of electron 183.9999982 magnetization
augmentation part 6.3416001 magnetization
Broyden mixing:
rms(total) = 0.11930E-02 rms(broyden)= 0.11922E-02
rms(prec ) = 0.13548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7769
7.8491 4.6327 2.4771 2.4771 1.5575 1.5575 1.1174 1.1174 1.2103 1.1192
1.1192 0.9777 0.9777 0.8553 0.8553 0.8649 0.8592 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21703.44529230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.21011931
PAW double counting = 19692.36032507 -19548.80053929
entropy T*S EENTRO = 0.02515923
eigenvalues EBANDS = -2146.51355890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.28621486 eV
energy without entropy = -350.31137410 energy(sigma->0) = -350.29460127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7308861E-03 (-0.3779943E-05)
number of electron 183.9999982 magnetization
augmentation part 6.3416393 magnetization
Broyden mixing:
rms(total) = 0.63128E-03 rms(broyden)= 0.63097E-03
rms(prec ) = 0.74100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
8.0797 4.7443 2.5330 2.5330 1.6751 1.6751 1.1594 1.1594 0.9637 0.9637
1.0490 1.0490 1.1369 1.1369 0.9588 0.8737 0.8121 0.8121 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21703.52271821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.20917932
PAW double counting = 19692.61205818 -19549.05220028
entropy T*S EENTRO = 0.02514156
eigenvalues EBANDS = -2146.43597834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.28694575 eV
energy without entropy = -350.31208731 energy(sigma->0) = -350.29532627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2239174E-03 (-0.9797963E-06)
number of electron 183.9999982 magnetization
augmentation part 6.3416194 magnetization
Broyden mixing:
rms(total) = 0.56814E-03 rms(broyden)= 0.56786E-03
rms(prec ) = 0.64443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7898
8.3332 5.0338 2.6873 2.6024 1.7386 1.7386 1.0578 1.0578 1.2418 1.2418
0.9453 0.9453 1.1249 1.1249 1.1352 0.8527 0.8527 0.8608 0.8608 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21703.56213411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.20942706
PAW double counting = 19692.50457679 -19548.94469570
entropy T*S EENTRO = 0.02513422
eigenvalues EBANDS = -2146.39704995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.28716967 eV
energy without entropy = -350.31230388 energy(sigma->0) = -350.29554774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1944903E-03 (-0.4981665E-06)
number of electron 183.9999982 magnetization
augmentation part 6.3416146 magnetization
Broyden mixing:
rms(total) = 0.31560E-03 rms(broyden)= 0.31506E-03
rms(prec ) = 0.36093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8133
8.5302 5.3483 2.9322 2.3741 2.2502 1.5183 1.5183 1.1563 1.1563 1.2132
1.2132 0.9558 0.9558 1.0674 1.0674 0.8526 0.8526 0.9191 0.9191 0.9196
0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21703.57770810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.20909725
PAW double counting = 19692.16034415 -19548.60044554
entropy T*S EENTRO = 0.02511403
eigenvalues EBANDS = -2146.38133795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.28736416 eV
energy without entropy = -350.31247818 energy(sigma->0) = -350.29573550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1163663E-03 (-0.5880139E-06)
number of electron 183.9999982 magnetization
augmentation part 6.3415773 magnetization
Broyden mixing:
rms(total) = 0.18920E-03 rms(broyden)= 0.18876E-03
rms(prec ) = 0.21788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8307
8.5293 5.6957 3.0890 2.7428 2.1943 1.1519 1.1519 1.3456 1.3456 1.4783
1.4286 1.4286 0.9595 0.9595 1.0444 1.0444 0.9582 0.8472 0.8472 0.8373
0.8373 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21703.59268755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.20917106
PAW double counting = 19692.16651671 -19548.60674053
entropy T*S EENTRO = 0.02510546
eigenvalues EBANDS = -2146.36641769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.28748052 eV
energy without entropy = -350.31258598 energy(sigma->0) = -350.29584901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5542043E-04 (-0.1893753E-06)
number of electron 183.9999982 magnetization
augmentation part 6.3415831 magnetization
Broyden mixing:
rms(total) = 0.10836E-03 rms(broyden)= 0.10828E-03
rms(prec ) = 0.12741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8556
8.6722 6.0472 3.6127 2.6559 2.0849 2.0849 1.4566 1.4566 1.1785 1.1785
1.3088 1.3088 0.3596 0.9580 0.9580 1.0859 1.0859 0.8757 0.8757 0.8378
0.8378 0.9185 0.8392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21703.59483678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.20896227
PAW double counting = 19692.14969606 -19548.58990280
entropy T*S EENTRO = 0.02510957
eigenvalues EBANDS = -2146.36413627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.28753594 eV
energy without entropy = -350.31264551 energy(sigma->0) = -350.29590580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2429363E-04 (-0.1514795E-06)
number of electron 183.9999982 magnetization
augmentation part 6.3415996 magnetization
Broyden mixing:
rms(total) = 0.10238E-03 rms(broyden)= 0.10227E-03
rms(prec ) = 0.11288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8364
8.6197 6.2790 3.7065 2.7313 2.3601 1.5751 1.5751 1.4341 1.4341 1.1471
1.1471 1.1504 1.1504 0.9633 0.9633 1.0111 1.0111 1.1186 0.8567 0.8567
0.9062 0.8585 0.8585 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21703.60075145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.20899276
PAW double counting = 19692.18384477 -19548.62402636
entropy T*S EENTRO = 0.02510577
eigenvalues EBANDS = -2146.35829774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.28756024 eV
energy without entropy = -350.31266601 energy(sigma->0) = -350.29592883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1008654E-04 (-0.4668647E-07)
number of electron 183.9999982 magnetization
augmentation part 6.3415933 magnetization
Broyden mixing:
rms(total) = 0.54671E-04 rms(broyden)= 0.54645E-04
rms(prec ) = 0.65105E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8785
8.7611 6.6696 4.2199 2.5823 2.5823 1.6952 1.6952 1.2038 1.2038 1.3449
1.3449 1.3391 1.3391 1.3201 0.3596 0.9586 0.9586 1.0572 1.0572 0.9425
0.9425 0.8428 0.8428 0.8499 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21703.60436014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.20909960
PAW double counting = 19692.20755771 -19548.64779101
entropy T*S EENTRO = 0.02510462
eigenvalues EBANDS = -2146.35475311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.28757032 eV
energy without entropy = -350.31267494 energy(sigma->0) = -350.29593853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1043101E-04 (-0.7110526E-07)
number of electron 183.9999982 magnetization
augmentation part 6.3415757 magnetization
Broyden mixing:
rms(total) = 0.13629E-03 rms(broyden)= 0.13624E-03
rms(prec ) = 0.14180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8723
8.7928 6.8867 4.5185 2.8881 2.4206 1.9301 1.9301 1.4486 1.4486 1.1287
1.1287 1.4206 0.3596 0.9894 0.9894 0.9575 0.9575 1.0851 1.0851 1.0441
1.0441 0.8533 0.8533 0.8296 0.8296 0.8606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21703.60915968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.20915545
PAW double counting = 19692.18780953 -19548.62805036
entropy T*S EENTRO = 0.02510573
eigenvalues EBANDS = -2146.35001344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.28758075 eV
energy without entropy = -350.31268648 energy(sigma->0) = -350.29594933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4132453E-05 (-0.2011765E-07)
number of electron 183.9999982 magnetization
augmentation part 6.3415757 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15388.63586642
-Hartree energ DENC = -21703.60945594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.20908708
PAW double counting = 19692.15940811 -19548.59961329
entropy T*S EENTRO = 0.02510382
eigenvalues EBANDS = -2146.34968668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.28758489 eV
energy without entropy = -350.31268871 energy(sigma->0) = -350.29595283
--------------------------------------------------------------------------------------------------------
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 -57.4042 2 -57.3367 3 -57.8776 4 -57.5015 5 -56.8669
6 -57.9372 7 -92.8854 8 -93.3639 9 -92.8341 10 -92.8120
11 -92.7553 12 -93.2009 13 -93.3513 14 -93.1959 15 -92.6336
16 -92.9981 17 -79.3278 18 -79.3385 19 -80.3334 20 -80.1425
21 -79.5885 22 -79.9228 23 -80.4842 24 -80.4299 25 -71.6890
26 -72.3181 27 -74.2262 28 -72.0506 29 -72.6107 30 -72.0005
31 -41.6255 32 -41.4882 33 -43.4027 34 -41.1546 35 -41.1170
36 -41.2544 37 -41.6734 38 -41.7106 39 -41.6380 40 -44.7512
41 -44.6757 42 -39.5574 43 -40.3882 44 -40.3096 45 -40.2418
46 -39.7289 47 -39.8218 48 -42.9976 49 -43.0820 50 -42.7695
51 -73.4372 52 -41.6271 53 -41.5487 54 -43.9711 55 -42.9974
56 -42.9687 57 -42.6334 58 -41.9023 59 -41.8816 60 -41.8115
61 -44.8008 62 -44.7046 63 -39.7746 64 -40.1168 65 -39.6140
66 -39.4825 67 -40.0118 68 -39.8224 69 -43.5422 70 -43.4242
71 -42.6660 72 -42.6746
E-fermi : -4.9870 XC(G=0): -1.0161 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2164 2.00000
2 -24.9300 2.00000
3 -24.6472 2.00000
4 -24.3952 2.00000
5 -24.3057 2.00000
6 -24.2552 2.00000
7 -23.9049 2.00000
8 -23.7768 2.00000
9 -23.3452 2.00000
10 -20.8882 2.00000
11 -20.4136 2.00000
12 -20.1867 2.00000
13 -19.6186 2.00000
14 -19.2292 2.00000
15 -17.6284 2.00000
16 -17.2277 2.00000
17 -17.1675 2.00000
18 -16.6256 2.00000
19 -16.4700 2.00000
20 -16.2344 2.00000
21 -13.8945 2.00000
22 -13.5913 2.00000
23 -13.5308 2.00000
24 -13.4170 2.00000
25 -12.9792 2.00000
26 -12.8962 2.00000
27 -12.6716 2.00000
28 -12.5522 2.00000
29 -12.4382 2.00000
30 -12.3773 2.00000
31 -11.9172 2.00000
32 -11.8525 2.00000
33 -11.8333 2.00000
34 -11.5821 2.00000
35 -11.5524 2.00000
36 -11.0874 2.00000
37 -10.6168 2.00000
38 -10.4198 2.00000
39 -10.2881 2.00000
40 -10.2119 2.00000
41 -10.1038 2.00000
42 -9.9720 2.00000
43 -9.8583 2.00000
44 -9.8554 2.00000
45 -9.7088 2.00000
46 -9.6961 2.00000
47 -9.6224 2.00000
48 -9.5205 2.00000
49 -9.4303 2.00000
50 -9.3641 2.00000
51 -9.3200 2.00000
52 -9.2409 2.00000
53 -9.0878 2.00000
54 -9.0565 2.00000
55 -8.9647 2.00000
56 -8.9247 2.00000
57 -8.8991 2.00000
58 -8.8723 2.00000
59 -8.7160 2.00000
60 -8.5813 2.00000
61 -8.4451 2.00000
62 -8.4034 2.00000
63 -8.2683 2.00000
64 -8.1876 2.00000
65 -8.1198 2.00000
66 -8.0769 2.00000
67 -7.9633 2.00000
68 -7.8689 2.00000
69 -7.8370 2.00000
70 -7.6969 2.00000
71 -7.6452 2.00000
72 -7.5949 2.00000
73 -7.4911 2.00000
74 -7.3085 2.00000
75 -7.2575 2.00000
76 -7.2372 2.00000
77 -6.9646 2.00000
78 -6.8902 2.00000
79 -6.8394 2.00000
80 -6.7701 2.00000
81 -6.6915 2.00000
82 -6.6242 2.00000
83 -6.5142 2.00000
84 -6.4273 2.00000
85 -6.1910 2.00000
86 -5.8884 2.00000
87 -5.8457 2.00000
88 -5.6894 2.00001
89 -5.6476 2.00003
90 -5.4951 2.00193
91 -5.1854 2.04855
92 -5.1361 1.94948
93 -0.8531 -0.00000
94 -0.6946 -0.00000
95 -0.4665 -0.00000
96 -0.2463 -0.00000
97 -0.1927 -0.00000
98 -0.1508 -0.00000
99 -0.0014 -0.00000
100 0.0309 -0.00000
101 0.1074 -0.00000
102 0.2027 -0.00000
103 0.2472 -0.00000
104 0.3099 -0.00000
105 0.3848 0.00000
106 0.4272 0.00000
107 0.4637 0.00000
108 0.5122 0.00000
109 0.5497 0.00000
110 0.6076 0.00000
111 0.6609 0.00000
112 0.6952 0.00000
113 0.7012 0.00000
114 0.7106 0.00000
115 0.7787 0.00000
116 0.8002 0.00000
117 0.8258 0.00000
118 0.8518 0.00000
119 0.8702 0.00000
120 0.8979 0.00000
121 0.9137 0.00000
122 0.9349 0.00000
123 1.0002 0.00000
124 1.0182 0.00000
125 1.0411 0.00000
126 1.0908 0.00000
127 1.1129 0.00000
128 1.1477 0.00000
129 1.1668 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
10.170 13.524 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.524 17.982 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.306 0.002 -0.003 8.425 -0.003 0.005
0.003 0.004 0.002 -4.304 0.001 -0.003 8.421 -0.001
-0.001 -0.001 -0.003 0.001 -4.299 0.005 -0.001 8.412
-0.003 -0.005 8.425 -0.003 0.005 -18.618 0.005 -0.010
-0.010 -0.013 -0.003 8.421 -0.001 0.005 -18.611 0.002
0.002 0.003 0.005 -0.001 8.412 -0.010 0.002 -18.594
total augmentation occupancy for first ion, spin component: 1
7.420 -3.170 0.080 0.174 -0.006 0.012 0.028 -0.001
-3.170 1.382 -0.062 -0.143 0.015 -0.007 -0.016 0.001
0.080 -0.062 1.592 -0.005 -0.011 0.138 -0.004 0.005
0.174 -0.143 -0.005 1.602 0.016 -0.004 0.134 0.000
-0.006 0.015 -0.011 0.016 1.643 0.005 0.000 0.128
0.012 -0.007 0.138 -0.004 0.005 0.012 -0.001 0.001
0.028 -0.016 -0.004 0.134 0.000 -0.001 0.012 -0.000
-0.001 0.001 0.005 0.000 0.128 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 4567.49682 4761.97397 6059.15300 526.84759 -503.59561 1101.11078
Hartree 6549.41665 6844.86842 8309.33030 531.61572 -464.23481 1086.48618
E(xc) -729.12924 -729.75247 -729.71199 0.15855 -0.63427 -0.24201
Local -13071.63608-13561.23604-16324.18550 -1095.39168 975.92618 -2214.26898
n-local -76.96209 -71.15314 -73.11473 -3.00293 4.93927 2.15106
augment 11.74677 10.96633 10.67597 0.17948 1.07733 -0.36366
Kinetic 2774.17961 2770.99442 2765.95793 4.42497 24.50707 -0.88691
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 37.8751799 39.4242395 30.8677346 -35.1683055 37.9851613 -26.0135352
in kB 6.7425283 7.0182914 5.4950650 -6.2606513 6.7621071 -4.6309218
external PRESSURE = 6.4186282 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
-----------------------------------------------------------------------------------------------
0.117E+03 -.318E+02 -.106E+03 -.116E+03 0.307E+02 0.103E+03 -.795E+00 0.119E+01 0.320E+01 -.117E-03 -.137E-05 0.458E-04
0.651E+02 0.189E+03 0.293E+02 -.647E+02 -.186E+03 -.289E+02 -.474E+00 -.298E+01 -.323E+00 -.998E-04 -.134E-03 -.501E-04
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0.434E+02 -.639E+02 -.123E+03 -.382E+02 0.659E+02 0.117E+03 -.205E+00 -.835E+00 0.776E+00 0.121E-03 -.907E-05 0.281E-04
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0.114E+03 -.727E+02 -.152E+03 -.124E+03 0.723E+02 0.173E+03 0.103E+02 0.489E+00 -.211E+02 -.562E-03 0.138E-03 0.172E-03
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0.248E+03 -.230E+03 -.508E+02 -.232E+03 0.263E+03 0.419E+02 -.153E+02 -.338E+02 0.875E+01 -.145E-03 -.228E-03 0.131E-03
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0.467E+02 0.280E+02 -.731E+02 -.482E+02 -.306E+02 0.774E+02 0.143E+01 0.269E+01 -.430E+01 -.301E-04 -.148E-05 0.215E-04
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0.494E+01 0.680E+02 0.278E+02 -.173E+01 -.719E+02 -.294E+02 -.325E+01 0.391E+01 0.169E+01 0.859E-07 -.186E-04 -.146E-04
0.666E+02 -.595E+02 0.951E+02 -.715E+02 0.637E+02 -.101E+03 0.470E+01 -.397E+01 0.591E+01 -.234E-04 0.122E-05 -.341E-04
0.115E+03 0.268E+01 -.469E+02 -.122E+03 -.487E+01 0.506E+02 0.740E+01 0.213E+01 -.357E+01 -.103E-03 -.464E-04 0.636E-04
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0.599E+01 -.639E+02 -.335E+02 -.533E+01 0.677E+02 0.366E+02 -.465E+00 -.271E+01 -.219E+01 -.192E-04 0.920E-04 0.231E-04
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0.283E+02 0.620E+02 -.686E+01 -.304E+02 -.645E+02 0.586E+01 0.196E+01 0.225E+01 0.106E+01 -.381E-04 -.966E-04 0.395E-05
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0.870E+02 -.171E+02 -.304E+02 -.938E+02 0.193E+02 0.296E+02 0.688E+01 -.199E+01 0.999E+00 -.736E-04 0.187E-04 0.327E-04
-.231E+02 -.408E+02 -.801E+02 0.268E+02 0.449E+02 0.850E+02 -.382E+01 -.394E+01 -.483E+01 0.946E-05 0.352E-04 0.706E-04
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0.450E+02 -.907E+02 -.322E+02 -.179E+03 0.237E+03 0.162E+03 0.113E+02 -.129E+02 -.111E+02 0.456E-04 0.101E-03 -.203E-04
-.281E+02 -.930E+01 -.835E+02 0.275E+02 0.941E+01 0.887E+02 0.666E+00 0.322E+00 -.517E+01 0.962E-05 -.159E-05 0.637E-05
-.977E+02 0.135E+02 -.645E+01 0.103E+03 -.148E+02 0.552E+01 -.516E+01 0.157E+01 0.608E+00 0.144E-05 -.167E-04 -.629E-05
-.278E+02 -.568E+02 0.946E+02 0.310E+02 0.637E+02 -.100E+03 -.286E+01 -.625E+01 0.547E+01 0.170E-04 -.190E-04 -.176E-04
-.529E+01 -.310E+02 -.931E+02 0.869E+01 0.359E+02 0.108E+03 -.140E+01 -.233E+01 -.769E+01 0.256E-04 0.974E-05 0.278E-04
0.247E+02 0.448E+02 -.360E+02 -.287E+02 -.604E+02 0.371E+02 0.157E+01 0.799E+01 -.658E+00 0.424E-04 -.346E-04 -.111E-05
0.617E+02 -.507E+02 -.648E+01 -.726E+02 0.584E+02 0.152E+01 0.596E+01 -.437E+01 0.250E+01 0.150E-04 0.189E-04 0.265E-05
0.142E+02 -.831E+02 0.151E+02 -.146E+02 0.884E+02 -.174E+02 0.271E+00 -.497E+01 0.223E+01 0.739E-05 -.642E-05 0.660E-05
0.728E+01 -.376E+02 -.734E+02 -.715E+01 0.383E+02 0.790E+02 0.407E-01 -.729E+00 -.539E+01 0.124E-04 -.361E-05 0.323E-04
0.635E+02 -.133E+02 0.189E+01 -.685E+02 0.107E+02 -.321E+01 0.483E+01 0.243E+01 0.121E+01 0.363E-05 -.923E-05 0.264E-05
-.235E+02 -.878E+02 0.912E+02 0.244E+02 0.940E+02 -.965E+02 -.100E+01 -.626E+01 0.524E+01 0.289E-05 -.253E-04 -.183E-04
-.411E+02 -.845E+02 -.758E+02 0.418E+02 0.890E+02 0.810E+02 -.694E+00 -.504E+01 -.592E+01 -.435E-05 0.118E-04 0.560E-04
-.450E+02 0.144E+02 0.544E+02 0.456E+02 -.147E+02 -.573E+02 -.496E+00 0.576E-01 0.299E+01 -.115E-05 -.600E-04 0.585E-05
-.725E+02 0.305E+02 -.183E+02 0.754E+02 -.319E+02 0.204E+02 -.257E+01 0.101E+01 -.177E+01 -.111E-04 -.252E-04 -.289E-04
0.351E+02 0.466E+02 0.141E+01 -.376E+02 -.478E+02 -.447E+00 0.257E+01 0.139E+01 -.861E+00 0.133E-03 -.419E-04 -.431E-04
0.496E+01 0.200E+01 0.541E+02 -.546E+01 -.502E+00 -.562E+02 0.583E+00 -.160E+01 0.243E+01 0.920E-04 -.106E-03 0.367E-04
0.319E+02 -.227E+01 -.302E+02 -.346E+02 0.462E+01 0.305E+02 0.246E+01 -.206E+01 -.356E+00 0.676E-04 -.310E-04 -.148E-04
0.158E+02 0.590E+02 -.245E+02 -.168E+02 -.616E+02 0.248E+02 0.112E+01 0.278E+01 -.253E+00 0.545E-04 -.197E-04 -.592E-04
-.266E+02 -.576E+02 -.583E+02 0.278E+02 0.659E+02 0.606E+02 -.944E+00 -.741E+01 -.196E+01 0.305E-04 0.175E-04 -.182E-04
-.791E+02 0.579E+02 -.458E+02 0.854E+02 -.624E+02 0.475E+02 -.597E+01 0.420E+01 -.159E+01 0.451E-04 -.319E-04 -.351E-04
-.702E+02 0.133E+02 0.658E+02 0.749E+02 -.120E+02 -.703E+02 -.497E+01 -.137E+01 0.470E+01 -.200E-03 -.419E-04 0.204E-03
-.347E+02 0.850E+02 -.297E+02 0.364E+02 -.901E+02 0.334E+02 -.182E+01 0.540E+01 -.393E+01 -.759E-04 0.243E-03 -.156E-03
-----------------------------------------------------------------------------------------------
0.199E+02 -.397E+02 -.186E+02 0.121E-12 0.313E-12 0.135E-12 -.199E+02 0.397E+02 0.186E+02 0.109E-02 -.258E-02 -.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.70906 10.49726 5.12892 -0.148542 0.077277 0.108545
8.31710 7.88725 4.41801 -0.019271 -0.058773 0.041129
4.41048 9.07751 3.65307 -0.020186 -0.020410 -0.015006
19.49997 13.02183 7.07375 -0.664194 -1.985056 0.266389
16.86432 11.63089 7.79367 5.051890 1.215085 -5.078439
17.62141 15.50316 7.03810 -0.370098 0.291045 0.064959
8.29387 9.74298 4.51049 0.382394 0.149374 0.374765
5.33725 10.68160 3.92657 -0.193894 0.022840 -0.226934
10.91923 10.72051 5.65512 -1.232737 -2.357260 -0.695783
13.41183 9.43872 5.15643 -2.659332 1.755927 1.093836
11.45532 8.32486 7.51751 0.398386 0.445879 -0.661804
18.30752 11.56660 6.60295 -0.245282 1.006979 0.191159
19.10200 14.66857 6.33643 -0.816885 -1.779381 0.459907
18.87093 8.41484 6.29205 -0.413929 -0.069531 -0.893302
16.84670 6.49654 5.26305 -0.582604 -0.746698 -1.426124
16.71480 7.38426 8.18450 -0.145862 -0.794573 -0.812556
8.72791 10.36984 3.04263 0.006639 -0.026312 0.052586
9.33928 10.22233 5.71137 -0.033850 0.075633 0.147859
6.08600 11.21930 2.52044 0.112535 -0.187700 0.350714
4.26677 11.88915 4.34364 0.205442 0.096583 -0.177830
17.65565 11.80617 5.11376 -0.505354 -0.681724 -0.108734
18.83850 10.00632 6.64540 0.104813 0.737982 0.487575
18.94912 14.33881 4.72544 -0.041291 0.265234 -0.646730
20.39930 15.57707 6.52989 1.823101 2.237433 0.799258
11.88585 9.30272 6.10392 0.568369 0.733883 -0.506011
10.66475 9.18087 8.78659 0.004587 -0.322981 -0.299565
13.37866 11.17134 4.81868 125.019338 -133.896130 -118.460430
17.40748 7.48000 6.53694 0.665523 0.977877 1.650236
17.79417 7.72795 9.46314 -0.271419 -0.512353 -0.244436
17.84926 5.21989 4.65628 0.372889 -0.165528 0.085212
6.39900 9.92688 6.02040 -0.096994 0.027143 -0.022581
7.00402 11.50302 5.48467 -0.053452 -0.090017 -0.037340
7.99866 10.82453 2.57456 -0.052150 0.033205 0.004570
8.16464 7.42980 5.40467 -0.025234 -0.034667 0.048604
9.27396 7.51834 4.02150 0.039460 0.059486 -0.007348
7.52675 7.53741 3.74546 -0.131280 -0.141038 -0.112384
3.61441 9.19478 2.90183 -0.014828 -0.042770 0.011113
3.95058 8.73194 4.59454 -0.012171 0.002565 -0.061521
5.08754 8.27829 3.30831 -0.041329 0.067087 0.009475
5.53476 11.66040 1.86571 -0.220009 0.175894 -0.252580
3.43496 11.61945 4.74639 -0.306468 -0.063256 0.136590
11.05731 11.07109 4.23306 0.304724 0.200983 -0.119388
11.11848 11.81661 6.53448 0.198024 1.113767 0.900116
14.42153 8.94689 5.98038 1.795582 -0.386674 1.264499
13.45976 8.59545 4.03296 -0.127893 -0.773267 -1.668980
10.53084 7.27501 7.04411 -0.189474 -0.221367 0.055824
12.72085 7.74633 8.05747 -0.021969 -0.012382 0.011770
9.70111 9.47572 8.64813 0.066399 0.140850 0.192423
11.18976 9.74011 9.44794 -0.104774 0.172437 0.076177
14.34963 11.52903 4.78576 -0.578666 -0.307241 -0.491455
13.11211 11.46356 5.08015 -122.791047 133.613384 118.913742
19.34977 12.96875 8.16652 0.070305 0.438992 0.084582
20.54190 12.71705 6.93668 0.299049 0.205365 -0.319089
17.98346 12.49120 4.53187 0.433927 0.676126 -0.344161
17.04404 11.90466 8.67647 1.999686 2.536148 7.354045
16.67272 10.70986 7.86075 -2.377875 -7.573685 0.394904
16.13058 12.16394 7.47695 -5.001073 3.331152 -2.462048
17.57952 16.49768 6.58687 -0.115513 0.375976 -0.091447
17.63379 15.64647 8.12418 0.165620 -0.051218 0.160548
16.67611 15.01574 6.79533 -0.194586 -0.240754 -0.111627
19.06631 15.09561 4.12617 -0.033457 -0.101342 -0.062208
20.45800 16.20736 7.28681 -0.024774 -0.535848 -0.738219
19.12239 8.33903 4.81349 0.105907 -0.203166 0.114551
20.00147 7.93995 7.08077 0.391126 -0.419282 0.290376
15.58735 5.83272 5.72821 0.062794 0.113247 0.102651
16.56529 7.33039 4.03310 0.089706 -0.101518 0.300608
15.61406 8.34554 8.34773 -0.210230 0.291643 0.003822
16.17643 5.97969 8.31171 0.162851 0.253624 0.043734
17.92662 8.68390 9.70835 0.215966 0.904675 0.384376
18.60499 7.16853 9.66779 0.372150 -0.232705 0.086779
18.59074 5.42654 3.97874 -0.252293 -0.011764 0.231661
18.12963 4.42766 5.24738 -0.146914 0.325593 -0.195605
-----------------------------------------------------------------------------------
total drift: -0.045484 0.037531 -0.011520
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -350.2875848864 eV
energy without entropy= -350.3126887073 energy(sigma->0) = -350.29595283
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.508 0.013 2.195
2 0.673 1.511 0.017 2.201
3 0.671 1.503 0.017 2.191
4 0.674 1.483 0.013 2.171
5 0.716 1.743 0.029 2.488
6 0.675 1.525 0.018 2.217
7 0.671 0.969 0.335 1.975
8 0.674 0.966 0.321 1.961
9 0.689 0.988 0.269 1.946
10 0.691 1.008 0.229 1.929
11 0.678 0.976 0.233 1.886
12 0.664 0.948 0.329 1.942
13 0.678 1.016 0.371 2.065
14 0.675 0.969 0.280 1.924
15 0.678 0.989 0.250 1.917
16 0.680 0.979 0.232 1.891
17 1.244 2.950 0.010 4.204
18 1.241 2.961 0.006 4.207
19 1.242 2.955 0.010 4.207
20 1.245 2.948 0.011 4.204
21 1.240 2.974 0.010 4.224
22 1.232 2.986 0.004 4.222
23 1.245 2.955 0.010 4.210
24 1.243 2.970 0.010 4.223
25 0.972 2.164 0.006 3.141
26 0.960 2.243 0.013 3.216
27 1.077 2.637 0.026 3.740
28 0.975 2.196 0.006 3.177
29 0.964 2.260 0.015 3.238
30 0.963 2.223 0.014 3.200
31 0.159 0.002 0.000 0.161
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 0.163 0.002 0.000 0.165
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.157 0.006 0.000 0.163
41 0.157 0.006 0.000 0.163
42 0.154 0.001 0.000 0.155
43 0.161 0.001 0.000 0.162
44 0.165 0.001 0.000 0.166
45 0.163 0.001 0.000 0.164
46 0.154 0.001 0.000 0.154
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.166
50 0.156 0.004 0.000 0.160
51 0.494 0.034 0.003 0.530
52 0.160 0.002 0.000 0.162
53 0.161 0.002 0.000 0.163
54 0.156 0.006 0.000 0.162
55 0.203 0.004 0.000 0.207
56 0.202 0.004 0.000 0.206
57 0.196 0.004 0.000 0.200
58 0.163 0.002 0.000 0.166
59 0.162 0.002 0.000 0.164
60 0.163 0.002 0.000 0.165
61 0.154 0.006 0.000 0.160
62 0.149 0.005 0.000 0.154
63 0.152 0.001 0.000 0.152
64 0.156 0.001 0.000 0.157
65 0.151 0.001 0.000 0.152
66 0.149 0.001 0.000 0.150
67 0.154 0.001 0.000 0.155
68 0.150 0.001 0.000 0.150
69 0.167 0.004 0.000 0.171
70 0.164 0.004 0.000 0.168
71 0.159 0.004 0.000 0.163
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.80 56.65 3.12 93.56
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 695.059
User time (sec): 620.759
System time (sec): 74.300
Elapsed time (sec): 698.389
Maximum memory used (kb): 1303508.
Average memory used (kb): N/A
Minor page faults: 375344
Major page faults: 0
Voluntary context switches: 12591