./iterations/neb0_image07_iter22_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:54:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.360 0.531 0.423- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.373 0.421 0.570- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.463 0.519 0.411- 39 1.09 37 1.10 38 1.10 8 1.85
4 0.582 0.352 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.519 0.389 0.464- 55 1.09 57 1.10 56 1.11 12 1.86
6 0.505 0.253 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.497 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.414 0.576 0.418- 20 1.67 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.181 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.332 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.578 0.384 0.426- 21 1.65 22 1.65 5 1.86 4 1.88
13 0.565 0.263 0.291- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.643 0.506 0.459- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.289 0.475 0.526- 9 1.64 7 1.65
19 0.417 0.618 0.515- 40 0.97 8 1.68
20 0.415 0.626 0.329- 41 0.97 8 1.67
21 0.607 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.461 0.431- 14 1.65 12 1.65
23 0.581 0.225 0.385- 61 0.97 13 1.67
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.217 0.402 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.446 0.673- 50 1.02 51 1.02 10 1.73
28 0.627 0.587 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.01 70 1.02 16 1.72
30 0.687 0.634 0.633- 71 1.02 72 1.02 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.567 0.401- 1 1.10
33 0.369 0.590 0.597- 17 0.98
34 0.370 0.380 0.521- 2 1.10
35 0.360 0.403 0.634- 2 1.10
36 0.409 0.432 0.578- 2 1.10
37 0.496 0.544 0.412- 3 1.10
38 0.462 0.487 0.352- 3 1.10
39 0.462 0.487 0.470- 3 1.09
40 0.443 0.646 0.524- 19 0.97
41 0.444 0.632 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.326 0.688- 10 1.49
45 0.204 0.422 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.355 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.440 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.502 0.420 0.415- 5 1.09
56 0.517 0.415 0.530- 5 1.11
57 0.501 0.341 0.467- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.277 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.583 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.606 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.640 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.583 0.268- 29 1.01
70 0.646 0.625 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.02
72 0.704 0.673 0.606- 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)
0.360274010 0.530626490 0.423289480
0.373147590 0.421388700 0.569745550
0.463392350 0.519376940 0.411463250
0.581611010 0.352200950 0.308437250
0.519399620 0.389134500 0.464328940
0.504568580 0.252643090 0.267056670
0.341471400 0.497381460 0.534457830
0.414457510 0.575601160 0.418033830
0.236229930 0.480940540 0.556962930
0.180625160 0.397940940 0.680283560
0.232206590 0.332219550 0.524394660
0.578211350 0.384203540 0.426226240
0.565448000 0.263211960 0.290572060
0.642859880 0.505534670 0.459205840
0.633960350 0.614432900 0.596735960
0.603547840 0.640383380 0.407301370
0.344784040 0.557673870 0.609601520
0.288613640 0.475415260 0.526401370
0.416902160 0.617840570 0.515022310
0.415023550 0.625696030 0.329229660
0.607319130 0.335953140 0.494054860
0.599106040 0.460658760 0.430525940
0.580553080 0.224605880 0.384937240
0.595122360 0.226184300 0.210726610
0.216627230 0.402210250 0.588394500
0.233423800 0.344713190 0.410810810
0.133103710 0.446300780 0.673143420
0.627397290 0.586602070 0.486450090
0.614750940 0.620893840 0.297900890
0.686798130 0.634388810 0.633433590
0.360238480 0.490142460 0.373272620
0.335172800 0.567353870 0.401205500
0.368576680 0.589810830 0.596541560
0.369814490 0.380364320 0.521286040
0.360495540 0.403275570 0.634258680
0.408865990 0.432311410 0.578017930
0.496059110 0.544196850 0.412262870
0.461643690 0.487231430 0.352158340
0.462166730 0.487228080 0.470454560
0.442648950 0.646427230 0.524449530
0.444310860 0.632443130 0.302887540
0.230491540 0.526606520 0.634957460
0.210761540 0.507532750 0.479243260
0.167732210 0.326266790 0.688481290
0.203664800 0.422331610 0.762154450
0.278132680 0.310547940 0.549304190
0.199081140 0.278824110 0.544765780
0.259884360 0.368649110 0.382870840
0.204934250 0.355352350 0.376824850
0.132914660 0.493917090 0.696839410
0.110419920 0.440312430 0.623387390
0.562050870 0.384114190 0.262841980
0.616829710 0.357418160 0.288682010
0.603976250 0.289038210 0.476433390
0.502146600 0.420147310 0.415325040
0.516817580 0.414530550 0.529571400
0.501417610 0.341087940 0.466599720
0.495307310 0.199495850 0.262482010
0.495256830 0.276723940 0.203682830
0.484162140 0.275411690 0.319915190
0.583490360 0.176292930 0.382667290
0.581956390 0.222196010 0.151964680
0.665001310 0.476955690 0.539823590
0.674661870 0.505315920 0.382535750
0.606461640 0.676438680 0.603068510
0.617605240 0.561483990 0.658027490
0.553725410 0.639652790 0.414797690
0.620505540 0.709317210 0.425178910
0.598302550 0.582856600 0.267528430
0.646205110 0.624738550 0.273463680
0.708207560 0.596973520 0.650876910
0.703797380 0.673453150 0.605867470
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)
0.36027401 0.53062649 0.42328948
0.37314759 0.42138870 0.56974555
0.46339235 0.51937694 0.41146325
0.58161101 0.35220095 0.30843725
0.51939962 0.38913450 0.46432894
0.50456858 0.25264309 0.26705667
0.34147140 0.49738146 0.53445783
0.41445751 0.57560116 0.41803383
0.23622993 0.48094054 0.55696293
0.18062516 0.39794094 0.68028356
0.23220659 0.33221955 0.52439466
0.57821135 0.38420354 0.42622624
0.56544800 0.26321196 0.29057206
0.64285988 0.50553467 0.45920584
0.63396035 0.61443290 0.59673596
0.60354784 0.64038338 0.40730137
0.34478404 0.55767387 0.60960152
0.28861364 0.47541526 0.52640137
0.41690216 0.61784057 0.51502231
0.41502355 0.62569603 0.32922966
0.60731913 0.33595314 0.49405486
0.59910604 0.46065876 0.43052594
0.58055308 0.22460588 0.38493724
0.59512236 0.22618430 0.21072661
0.21662723 0.40221025 0.58839450
0.23342380 0.34471319 0.41081081
0.13310371 0.44630078 0.67314342
0.62739729 0.58660207 0.48645009
0.61475094 0.62089384 0.29790089
0.68679813 0.63438881 0.63343359
0.36023848 0.49014246 0.37327262
0.33517280 0.56735387 0.40120550
0.36857668 0.58981083 0.59654156
0.36981449 0.38036432 0.52128604
0.36049554 0.40327557 0.63425868
0.40886599 0.43231141 0.57801793
0.49605911 0.54419685 0.41226287
0.46164369 0.48723143 0.35215834
0.46216673 0.48722808 0.47045456
0.44264895 0.64642723 0.52444953
0.44431086 0.63244313 0.30288754
0.23049154 0.52660652 0.63495746
0.21076154 0.50753275 0.47924326
0.16773221 0.32626679 0.68848129
0.20366480 0.42233161 0.76215445
0.27813268 0.31054794 0.54930419
0.19908114 0.27882411 0.54476578
0.25988436 0.36864911 0.38287084
0.20493425 0.35535235 0.37682485
0.13291466 0.49391709 0.69683941
0.11041992 0.44031243 0.62338739
0.56205087 0.38411419 0.26284198
0.61682971 0.35741816 0.28868201
0.60397625 0.28903821 0.47643339
0.50214660 0.42014731 0.41532504
0.51681758 0.41453055 0.52957140
0.50141761 0.34108794 0.46659972
0.49530731 0.19949585 0.26248201
0.49525683 0.27672394 0.20368283
0.48416214 0.27541169 0.31991519
0.58349036 0.17629293 0.38266729
0.58195639 0.22219601 0.15196468
0.66500131 0.47695569 0.53982359
0.67466187 0.50531592 0.38253575
0.60646164 0.67643868 0.60306851
0.61760524 0.56148399 0.65802749
0.55372541 0.63965279 0.41479769
0.62050554 0.70931721 0.42517891
0.59830255 0.58285660 0.26752843
0.64620511 0.62473855 0.27346368
0.70820756 0.59697352 0.65087691
0.70379738 0.67345315 0.60586747
position of ions in cartesian coordinates (Angst):
10.80822030 10.61252980 6.34934220
11.19442770 8.42777400 8.54618325
13.90177050 10.38753880 6.17194875
17.44833030 7.04401900 4.62655875
15.58198860 7.78269000 6.96493410
15.13705740 5.05286180 4.00585005
10.24414200 9.94762920 8.01686745
12.43372530 11.51202320 6.27050745
7.08689790 9.61881080 8.35444395
5.41875480 7.95881880 10.20425340
6.96619770 6.64439100 7.86591990
17.34634050 7.68407080 6.39339360
16.96344000 5.26423920 4.35858090
19.28579640 10.11069340 6.88808760
19.01881050 12.28865800 8.95103940
18.10643520 12.80766760 6.10952055
10.34352120 11.15347740 9.14402280
8.65840920 9.50830520 7.89602055
12.50706480 12.35681140 7.72533465
12.45070650 12.51392060 4.93844490
18.21957390 6.71906280 7.41082290
17.97318120 9.21317520 6.45788910
17.41659240 4.49211760 5.77405860
17.85367080 4.52368600 3.16089915
6.49881690 8.04420500 8.82591750
7.00271400 6.89426380 6.16216215
3.99311130 8.92601560 10.09715130
18.82191870 11.73204140 7.29675135
18.44252820 12.41787680 4.46851335
20.60394390 12.68777620 9.50150385
10.80715440 9.80284920 5.59908930
10.05518400 11.34707740 6.01808250
11.05730040 11.79621660 8.94812340
11.09443470 7.60728640 7.81929060
10.81486620 8.06551140 9.51388020
12.26597970 8.64622820 8.67026895
14.88177330 10.88393700 6.18394305
13.84931070 9.74462860 5.28237510
13.86500190 9.74456160 7.05681840
13.27946850 12.92854460 7.86674295
13.32932580 12.64886260 4.54331310
6.91474620 10.53213040 9.52436190
6.32284620 10.15065500 7.18864890
5.03196630 6.52533580 10.32721935
6.10994400 8.44663220 11.43231675
8.34398040 6.21095880 8.23956285
5.97243420 5.57648220 8.17148670
7.79653080 7.37298220 5.74306260
6.14802750 7.10704700 5.65237275
3.98743980 9.87834180 10.45259115
3.31259760 8.80624860 9.35081085
16.86152610 7.68228380 3.94262970
18.50489130 7.14836320 4.33023015
18.11928750 5.78076420 7.14650085
15.06439800 8.40294620 6.22987560
15.50452740 8.29061100 7.94357100
15.04252830 6.82175880 6.99899580
14.85921930 3.98991700 3.93723015
14.85770490 5.53447880 3.05524245
14.52486420 5.50823380 4.79872785
17.50471080 3.52585860 5.74000935
17.45869170 4.44392020 2.27947020
19.95003930 9.53911380 8.09735385
20.23985610 10.10631840 5.73803625
18.19384920 13.52877360 9.04602765
18.52815720 11.22967980 9.87041235
16.61176230 12.79305580 6.22196535
18.61516620 14.18634420 6.37768365
17.94907650 11.65713200 4.01292645
19.38615330 12.49477100 4.10195520
21.24622680 11.93947040 9.76315365
21.11392140 13.46906300 9.08801205
--------------------------------------------------------------------------------------------------------
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 1508498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8020. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2416
Maximum index for augmentation-charges 4251 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1506795E+04 (-0.4356002E+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 = 15488.01598637
-Hartree energ DENC = -21004.37747215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07590402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00241390
eigenvalues EBANDS = -1046.76687331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1506.79508322 eV
energy without entropy = 1506.79749711 energy(sigma->0) = 1506.79588785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258342E+04 (-0.1184127E+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 = 15488.01598637
-Hartree energ DENC = -21004.37747215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07590402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03761382
eigenvalues EBANDS = -2305.14926374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 248.45272050 eV
energy without entropy = 248.41510669 energy(sigma->0) = 248.44018256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6077921E+03 (-0.6037206E+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 = 15488.01598637
-Hartree energ DENC = -21004.37747215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07590402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03399502
eigenvalues EBANDS = -2912.93776525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.33939980 eV
energy without entropy = -359.37339483 energy(sigma->0) = -359.35073148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7374862E+02 (-0.7343671E+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 = 15488.01598637
-Hartree energ DENC = -21004.37747215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07590402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03020318
eigenvalues EBANDS = -2986.68259274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.08801914 eV
energy without entropy = -433.11822232 energy(sigma->0) = -433.09808686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1695012E+01 (-0.1692141E+01)
number of electron 184.0000040 magnetization
augmentation part 8.2839332 magnetization
Broyden mixing:
rms(total) = 0.42659E+01 rms(broyden)= 0.42634E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21004.37747215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07590402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03037079
eigenvalues EBANDS = -2988.37777227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78303105 eV
energy without entropy = -434.81340184 energy(sigma->0) = -434.79315465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4596489E+02 (-0.1499513E+02)
number of electron 184.0000025 magnetization
augmentation part 6.3910161 magnetization
Broyden mixing:
rms(total) = 0.20863E+01 rms(broyden)= 0.20855E+01
rms(prec ) = 0.21241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21430.03017547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.36917562
PAW double counting = 10135.67865652 -9990.18422359
entropy T*S EENTRO = 0.04216672
eigenvalues EBANDS = -2536.95143706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81814531 eV
energy without entropy = -388.86031203 energy(sigma->0) = -388.83220088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3509871E+01 (-0.1245338E+01)
number of electron 184.0000024 magnetization
augmentation part 6.1007364 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21570.09657686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57008717
PAW double counting = 15058.40377812 -14913.62696439
entropy T*S EENTRO = 0.04373167
eigenvalues EBANDS = -2400.86002245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.30827477 eV
energy without entropy = -385.35200644 energy(sigma->0) = -385.32285199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1413651E+01 (-0.2651411E+00)
number of electron 184.0000024 magnetization
augmentation part 6.1932133 magnetization
Broyden mixing:
rms(total) = 0.43194E+00 rms(broyden)= 0.43186E+00
rms(prec ) = 0.45031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
2.2519 1.0727 1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21640.84609163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.56074891
PAW double counting = 17296.60384384 -17152.04701869
entropy T*S EENTRO = 0.02449400
eigenvalues EBANDS = -2332.44829239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89462400 eV
energy without entropy = -383.91911800 energy(sigma->0) = -383.90278867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5526573E+00 (-0.7663295E-01)
number of electron 184.0000025 magnetization
augmentation part 6.1656063 magnetization
Broyden mixing:
rms(total) = 0.12167E+00 rms(broyden)= 0.12144E+00
rms(prec ) = 0.14240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
2.3001 1.0975 0.9624 0.9624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21719.95815545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65361330
PAW double counting = 18950.50216226 -18806.23956341
entropy T*S EENTRO = 0.03148678
eigenvalues EBANDS = -2256.58920211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34196668 eV
energy without entropy = -383.37345345 energy(sigma->0) = -383.35246227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5164380E-01 (-0.5209859E-01)
number of electron 184.0000024 magnetization
augmentation part 6.1565090 magnetization
Broyden mixing:
rms(total) = 0.77558E-01 rms(broyden)= 0.77395E-01
rms(prec ) = 0.93531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
2.2552 1.3533 1.0237 1.0237 0.6332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21737.72738293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19779146
PAW double counting = 19047.46280238 -18903.17388383
entropy T*S EENTRO = 0.02492666
eigenvalues EBANDS = -2239.33226859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29032288 eV
energy without entropy = -383.31524954 energy(sigma->0) = -383.29863177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2512043E-01 (-0.3248189E-02)
number of electron 184.0000024 magnetization
augmentation part 6.1524036 magnetization
Broyden mixing:
rms(total) = 0.61673E-01 rms(broyden)= 0.61636E-01
rms(prec ) = 0.76153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3138
2.0117 2.0117 1.0899 1.0899 0.8397 0.8397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21750.90230360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46513620
PAW double counting = 19042.64185708 -18898.30147261
entropy T*S EENTRO = 0.03349926
eigenvalues EBANDS = -2226.45961074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26520245 eV
energy without entropy = -383.29870171 energy(sigma->0) = -383.27636887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2113269E-01 (-0.1209639E-01)
number of electron 184.0000024 magnetization
augmentation part 6.1509152 magnetization
Broyden mixing:
rms(total) = 0.80903E-01 rms(broyden)= 0.80650E-01
rms(prec ) = 0.91831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
2.1879 1.7838 1.2282 1.2282 0.9751 0.7493 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21770.26673840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82613868
PAW double counting = 19029.01021894 -18884.60800504
entropy T*S EENTRO = 0.04134816
eigenvalues EBANDS = -2207.50472406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24406976 eV
energy without entropy = -383.28541792 energy(sigma->0) = -383.25785248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1015396E-01 (-0.7133367E-02)
number of electron 184.0000024 magnetization
augmentation part 6.1489413 magnetization
Broyden mixing:
rms(total) = 0.46081E-01 rms(broyden)= 0.45842E-01
rms(prec ) = 0.55161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
2.5070 2.5070 1.1388 1.1388 0.9450 0.6309 0.6309 0.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21775.87779639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93573387
PAW double counting = 19035.43878149 -18891.02667904
entropy T*S EENTRO = 0.03812208
eigenvalues EBANDS = -2201.99976977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23391580 eV
energy without entropy = -383.27203788 energy(sigma->0) = -383.24662316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.1530713E-02 (-0.2007453E-02)
number of electron 184.0000024 magnetization
augmentation part 6.1495131 magnetization
Broyden mixing:
rms(total) = 0.32622E-01 rms(broyden)= 0.32532E-01
rms(prec ) = 0.40574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
2.6348 2.6348 1.0944 1.0944 0.9459 0.9459 0.7506 0.7506 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21787.91333820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11827552
PAW double counting = 19010.32476318 -18865.87344451
entropy T*S EENTRO = 0.03980210
eigenvalues EBANDS = -2190.18613514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23238508 eV
energy without entropy = -383.27218718 energy(sigma->0) = -383.24565245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3771144E-02 (-0.6603691E-03)
number of electron 184.0000024 magnetization
augmentation part 6.1475455 magnetization
Broyden mixing:
rms(total) = 0.26572E-01 rms(broyden)= 0.26563E-01
rms(prec ) = 0.32740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
3.2901 2.5423 1.2705 1.2705 1.0615 1.0615 0.9710 0.6621 0.6621 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21795.25319644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22026980
PAW double counting = 19001.41136783 -18856.95382401
entropy T*S EENTRO = 0.03879630
eigenvalues EBANDS = -2182.95726168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23615623 eV
energy without entropy = -383.27495253 energy(sigma->0) = -383.24908833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1107133E-01 (-0.1845197E-02)
number of electron 184.0000024 magnetization
augmentation part 6.1458871 magnetization
Broyden mixing:
rms(total) = 0.21552E-01 rms(broyden)= 0.21428E-01
rms(prec ) = 0.25662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
3.5092 2.5446 1.5134 1.5134 1.0296 1.0296 0.8896 0.8896 0.6334 0.6334
0.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21806.00085400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33671892
PAW double counting = 18982.30958938 -18837.84125587
entropy T*S EENTRO = 0.04053074
eigenvalues EBANDS = -2172.34964868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24722755 eV
energy without entropy = -383.28775829 energy(sigma->0) = -383.26073780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1061830E-01 (-0.4589758E-03)
number of electron 184.0000024 magnetization
augmentation part 6.1455562 magnetization
Broyden mixing:
rms(total) = 0.23489E-01 rms(broyden)= 0.23337E-01
rms(prec ) = 0.27101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
3.6826 2.4917 1.5342 1.5342 1.1459 1.1459 1.0731 0.8038 0.7669 0.7669
0.4661 0.2998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21811.18722216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36552150
PAW double counting = 18975.19518712 -18830.72592154
entropy T*S EENTRO = 0.03826738
eigenvalues EBANDS = -2167.20137011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25784586 eV
energy without entropy = -383.29611323 energy(sigma->0) = -383.27060165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6747130E-02 (-0.1463254E-03)
number of electron 184.0000024 magnetization
augmentation part 6.1462409 magnetization
Broyden mixing:
rms(total) = 0.68476E-02 rms(broyden)= 0.67561E-02
rms(prec ) = 0.90969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
4.5790 2.4213 2.1140 1.3166 1.3166 1.1226 1.1226 0.9932 0.7515 0.7515
0.7420 0.4856 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21814.16368458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37880648
PAW double counting = 18975.10900903 -18830.63670689
entropy T*S EENTRO = 0.03930036
eigenvalues EBANDS = -2164.24900934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26459299 eV
energy without entropy = -383.30389334 energy(sigma->0) = -383.27769310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7626155E-02 (-0.1167470E-03)
number of electron 184.0000024 magnetization
augmentation part 6.1459118 magnetization
Broyden mixing:
rms(total) = 0.10196E-01 rms(broyden)= 0.10185E-01
rms(prec ) = 0.11920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
5.2370 2.5161 2.1924 1.6138 1.0635 1.0635 1.2201 1.2201 0.9041 0.7325
0.7325 0.7097 0.2999 0.4684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21818.41333609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40563305
PAW double counting = 18971.85068823 -18827.37687690
entropy T*S EENTRO = 0.03871535
eigenvalues EBANDS = -2160.03473475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27221914 eV
energy without entropy = -383.31093449 energy(sigma->0) = -383.28512426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5413434E-02 (-0.4873303E-04)
number of electron 184.0000024 magnetization
augmentation part 6.1458477 magnetization
Broyden mixing:
rms(total) = 0.65155E-02 rms(broyden)= 0.64310E-02
rms(prec ) = 0.74623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
5.9110 2.5525 2.5525 1.4273 1.4273 1.3529 1.1063 1.1063 0.7843 0.7843
0.8233 0.8233 0.7607 0.2999 0.4546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21820.06333096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40788847
PAW double counting = 18973.10729096 -18828.63315605
entropy T*S EENTRO = 0.03968407
eigenvalues EBANDS = -2158.39370101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27763257 eV
energy without entropy = -383.31731664 energy(sigma->0) = -383.29086060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4720434E-02 (-0.3089542E-04)
number of electron 184.0000024 magnetization
augmentation part 6.1456307 magnetization
Broyden mixing:
rms(total) = 0.20069E-02 rms(broyden)= 0.19885E-02
rms(prec ) = 0.26793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
6.6896 3.2360 2.4022 1.7587 1.7587 1.1279 1.1279 1.0894 1.0894 1.0860
0.7754 0.7754 0.7083 0.7083 0.2999 0.4542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21821.06267558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40428587
PAW double counting = 18974.88119404 -18830.40733042
entropy T*S EENTRO = 0.03926206
eigenvalues EBANDS = -2157.39478093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28235301 eV
energy without entropy = -383.32161507 energy(sigma->0) = -383.29544036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4308316E-02 (-0.2876378E-04)
number of electron 184.0000024 magnetization
augmentation part 6.1454974 magnetization
Broyden mixing:
rms(total) = 0.35745E-02 rms(broyden)= 0.35664E-02
rms(prec ) = 0.40683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
7.1354 3.4621 2.3965 1.8334 1.8334 1.1332 1.1332 1.1673 1.0124 1.0124
0.8400 0.8400 0.7483 0.7483 0.6815 0.2999 0.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21821.68886286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39814026
PAW double counting = 18977.50342365 -18833.02945772
entropy T*S EENTRO = 0.03909280
eigenvalues EBANDS = -2156.76668942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28666132 eV
energy without entropy = -383.32575413 energy(sigma->0) = -383.29969226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1357279E-02 (-0.5230088E-05)
number of electron 184.0000024 magnetization
augmentation part 6.1454866 magnetization
Broyden mixing:
rms(total) = 0.11542E-02 rms(broyden)= 0.11429E-02
rms(prec ) = 0.14007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6400
7.7201 3.8003 2.2936 2.2936 1.5529 1.5529 1.2185 1.2185 1.1044 1.1044
1.0096 0.7783 0.7783 0.8460 0.7463 0.7463 0.2999 0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21821.84517669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39619683
PAW double counting = 18978.42439245 -18833.95040258
entropy T*S EENTRO = 0.03925871
eigenvalues EBANDS = -2156.60997929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28801860 eV
energy without entropy = -383.32727732 energy(sigma->0) = -383.30110484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1542399E-02 (-0.9440007E-05)
number of electron 184.0000024 magnetization
augmentation part 6.1456276 magnetization
Broyden mixing:
rms(total) = 0.93620E-03 rms(broyden)= 0.92927E-03
rms(prec ) = 0.10757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
7.9044 4.0846 2.3380 2.3380 1.5611 1.5611 1.2250 1.2250 1.3569 1.0603
1.0603 0.7775 0.7775 0.9058 0.8175 0.7587 0.7587 0.2999 0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21821.90133851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39186179
PAW double counting = 18978.53879504 -18834.06419376
entropy T*S EENTRO = 0.03932804
eigenvalues EBANDS = -2156.55170556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28956100 eV
energy without entropy = -383.32888904 energy(sigma->0) = -383.30267035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3983441E-03 (-0.1102665E-05)
number of electron 184.0000024 magnetization
augmentation part 6.1455603 magnetization
Broyden mixing:
rms(total) = 0.57410E-03 rms(broyden)= 0.57399E-03
rms(prec ) = 0.68914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6989
8.2813 4.4139 2.5997 2.5997 1.8411 1.8411 1.2735 1.2735 1.0602 1.0602
1.1255 1.1255 0.9576 0.7761 0.7761 0.7419 0.7419 0.7338 0.2999 0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21821.92923656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39206931
PAW double counting = 18978.82493539 -18834.35045169
entropy T*S EENTRO = 0.03931609
eigenvalues EBANDS = -2156.52428384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28995935 eV
energy without entropy = -383.32927544 energy(sigma->0) = -383.30306471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3741554E-03 (-0.2532118E-05)
number of electron 184.0000024 magnetization
augmentation part 6.1454933 magnetization
Broyden mixing:
rms(total) = 0.54591E-03 rms(broyden)= 0.54564E-03
rms(prec ) = 0.61682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6871
8.3812 4.8790 2.6238 2.6238 1.7831 1.7831 1.1761 1.1761 1.1563 1.1563
1.0595 1.0595 1.0724 0.7833 0.7833 0.8176 0.8176 0.7707 0.7707 0.2999
0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21821.93082975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39128932
PAW double counting = 18978.19611860 -18833.72150651
entropy T*S EENTRO = 0.03931469
eigenvalues EBANDS = -2156.52241182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29033350 eV
energy without entropy = -383.32964820 energy(sigma->0) = -383.30343840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8958335E-04 (-0.3918850E-06)
number of electron 184.0000024 magnetization
augmentation part 6.1455062 magnetization
Broyden mixing:
rms(total) = 0.40949E-03 rms(broyden)= 0.40941E-03
rms(prec ) = 0.47957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
8.5604 5.0742 2.7182 2.7182 1.8154 1.8154 1.2997 1.2997 1.2308 1.2308
1.0642 1.0642 1.1144 0.9999 0.9999 0.7764 0.7764 0.7467 0.7467 0.7454
0.2999 0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21821.92779515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39100086
PAW double counting = 18978.32415928 -18833.84964035
entropy T*S EENTRO = 0.03931497
eigenvalues EBANDS = -2156.52515468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29042309 eV
energy without entropy = -383.32973806 energy(sigma->0) = -383.30352808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1034038E-03 (-0.6461884E-06)
number of electron 184.0000024 magnetization
augmentation part 6.1455319 magnetization
Broyden mixing:
rms(total) = 0.40952E-03 rms(broyden)= 0.40884E-03
rms(prec ) = 0.43922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7011
8.6278 5.4472 2.9784 2.5804 1.9243 1.9243 1.1008 1.1008 1.1702 1.1702
1.1935 1.1935 1.1047 1.1047 1.0476 0.7824 0.7824 0.7738 0.7738 0.7945
0.7945 0.2999 0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21821.92453632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39070933
PAW double counting = 18977.98609215 -18833.51158340
entropy T*S EENTRO = 0.03929773
eigenvalues EBANDS = -2156.52819795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29052649 eV
energy without entropy = -383.32982422 energy(sigma->0) = -383.30362573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4731798E-04 (-0.1648375E-06)
number of electron 184.0000024 magnetization
augmentation part 6.1455301 magnetization
Broyden mixing:
rms(total) = 0.22591E-03 rms(broyden)= 0.22565E-03
rms(prec ) = 0.24673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7164
8.6777 5.6354 3.1585 2.4302 1.9788 1.8186 1.8186 1.1409 1.1409 1.2772
1.2772 1.0880 1.0880 1.1594 1.1594 0.2999 0.7785 0.7785 0.8868 0.8868
0.7498 0.7498 0.7581 0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21821.92417033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39081246
PAW double counting = 18977.90316578 -18833.42867505
entropy T*S EENTRO = 0.03929096
eigenvalues EBANDS = -2156.52868959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29057381 eV
energy without entropy = -383.32986477 energy(sigma->0) = -383.30367079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3381178E-04 (-0.3614686E-06)
number of electron 184.0000024 magnetization
augmentation part 6.1454901 magnetization
Broyden mixing:
rms(total) = 0.24620E-03 rms(broyden)= 0.24563E-03
rms(prec ) = 0.26479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
8.7737 5.7786 3.3421 2.4815 2.0166 2.0166 1.8145 1.1196 1.1196 1.2221
1.2221 1.2508 1.2508 0.2999 1.0701 1.0701 0.4553 0.9681 0.9681 0.7777
0.7777 0.7523 0.7523 0.7465 0.7465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21821.92703120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39105392
PAW double counting = 18977.91329555 -18833.43883558
entropy T*S EENTRO = 0.03927868
eigenvalues EBANDS = -2156.52606095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29060762 eV
energy without entropy = -383.32988630 energy(sigma->0) = -383.30370051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1739011E-04 (-0.9216819E-07)
number of electron 184.0000024 magnetization
augmentation part 6.1454949 magnetization
Broyden mixing:
rms(total) = 0.23733E-03 rms(broyden)= 0.23730E-03
rms(prec ) = 0.25022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7304
8.8765 6.0759 3.8391 2.5539 2.5539 1.8164 1.8164 1.2271 1.2271 1.0022
1.0022 1.2568 1.2568 1.0403 1.0403 1.0694 1.0694 0.2999 0.7782 0.7782
0.7553 0.7553 0.8500 0.7969 0.7969 0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21821.92560728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39095204
PAW double counting = 18977.89234051 -18833.41785688
entropy T*S EENTRO = 0.03928008
eigenvalues EBANDS = -2156.52742544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29062501 eV
energy without entropy = -383.32990509 energy(sigma->0) = -383.30371837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9068444E-05 (-0.3527376E-07)
number of electron 184.0000024 magnetization
augmentation part 6.1454949 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15488.01598637
-Hartree energ DENC = -21821.92487891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39096598
PAW double counting = 18977.87426520 -18833.39978602
entropy T*S EENTRO = 0.03927769
eigenvalues EBANDS = -2156.52816999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29063408 eV
energy without entropy = -383.32991177 energy(sigma->0) = -383.30372664
--------------------------------------------------------------------------------------------------------
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 -57.6314 2 -57.5469 3 -57.8293 4 -57.7239 5 -57.5013
6 -58.0485 7 -93.1901 8 -93.4310 9 -93.3008 10 -93.0149
11 -92.9693 12 -93.2215 13 -93.6140 14 -93.3212 15 -93.0399
16 -93.2128 17 -79.4825 18 -79.9270 19 -80.4203 20 -80.1439
21 -79.5585 22 -79.9826 23 -80.5297 24 -80.3043 25 -72.1815
26 -72.3620 27 -72.5049 28 -72.1780 29 -72.6851 30 -72.3925
31 -41.7370 32 -41.6809 33 -43.5317 34 -41.3569 35 -41.3023
36 -41.3832 37 -41.7366 38 -41.8084 39 -41.7229 40 -44.7448
41 -44.5342 42 -40.0572 43 -39.9606 44 -40.0213 45 -40.0125
46 -39.9250 47 -40.0044 48 -43.0749 49 -43.0870 50 -43.1985
51 -43.2117 52 -41.8625 53 -41.7749 54 -43.6495 55 -41.4808
56 -41.3587 57 -41.4237 58 -41.8300 59 -41.8868 60 -41.8200
61 -44.8376 62 -44.7383 63 -40.0797 64 -40.0318 65 -40.1189
66 -40.0981 67 -40.1770 68 -40.1813 69 -43.4167 70 -43.3880
71 -43.0865 72 -43.0992
E-fermi : -5.3535 XC(G=0): -1.0326 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0899 2.00000
2 -24.9125 2.00000
3 -24.5258 2.00000
4 -24.4200 2.00000
5 -24.2979 2.00000
6 -24.2191 2.00000
7 -23.7827 2.00000
8 -23.6926 2.00000
9 -20.8821 2.00000
10 -20.6881 2.00000
11 -20.5390 2.00000
12 -20.5028 2.00000
13 -19.8200 2.00000
14 -19.7405 2.00000
15 -17.3963 2.00000
16 -17.2939 2.00000
17 -16.9034 2.00000
18 -16.7383 2.00000
19 -16.4396 2.00000
20 -16.3124 2.00000
21 -13.7478 2.00000
22 -13.7282 2.00000
23 -13.4776 2.00000
24 -13.2765 2.00000
25 -13.0482 2.00000
26 -12.9811 2.00000
27 -12.5589 2.00000
28 -12.4109 2.00000
29 -12.3671 2.00000
30 -12.3227 2.00000
31 -11.8198 2.00000
32 -11.7895 2.00000
33 -11.7672 2.00000
34 -11.6143 2.00000
35 -11.5049 2.00000
36 -11.4859 2.00000
37 -10.7540 2.00000
38 -10.6558 2.00000
39 -10.3643 2.00000
40 -10.3038 2.00000
41 -10.1019 2.00000
42 -10.0341 2.00000
43 -9.9097 2.00000
44 -9.8646 2.00000
45 -9.8277 2.00000
46 -9.8157 2.00000
47 -9.7414 2.00000
48 -9.6627 2.00000
49 -9.5463 2.00000
50 -9.5261 2.00000
51 -9.4338 2.00000
52 -9.3727 2.00000
53 -9.2505 2.00000
54 -9.2020 2.00000
55 -9.1373 2.00000
56 -9.1243 2.00000
57 -8.8631 2.00000
58 -8.8235 2.00000
59 -8.7795 2.00000
60 -8.6766 2.00000
61 -8.6499 2.00000
62 -8.4766 2.00000
63 -8.3549 2.00000
64 -8.2666 2.00000
65 -8.2376 2.00000
66 -8.1659 2.00000
67 -8.0712 2.00000
68 -8.0169 2.00000
69 -7.8714 2.00000
70 -7.7833 2.00000
71 -7.7412 2.00000
72 -7.5752 2.00000
73 -7.5094 2.00000
74 -7.4316 2.00000
75 -7.3681 2.00000
76 -7.2652 2.00000
77 -7.2208 2.00000
78 -7.1998 2.00000
79 -7.0894 2.00000
80 -7.0312 2.00000
81 -6.8794 2.00000
82 -6.8294 2.00000
83 -6.7369 2.00000
84 -6.5677 2.00000
85 -6.2912 2.00000
86 -6.2682 2.00000
87 -6.0554 2.00001
88 -5.9771 2.00010
89 -5.8540 2.00229
90 -5.5784 2.06739
91 -5.5392 2.03209
92 -5.4875 1.89812
93 -0.9650 -0.00000
94 -0.7104 -0.00000
95 -0.5873 -0.00000
96 -0.4761 -0.00000
97 -0.3039 -0.00000
98 -0.2799 -0.00000
99 -0.1185 -0.00000
100 -0.0238 0.00000
101 0.0393 0.00000
102 0.1727 0.00000
103 0.2050 0.00000
104 0.2376 0.00000
105 0.2879 0.00000
106 0.3400 0.00000
107 0.4049 0.00000
108 0.4218 0.00000
109 0.4825 0.00000
110 0.5129 0.00000
111 0.5315 0.00000
112 0.5667 0.00000
113 0.6202 0.00000
114 0.6682 0.00000
115 0.7054 0.00000
116 0.7216 0.00000
117 0.7454 0.00000
118 0.7758 0.00000
119 0.8156 0.00000
120 0.8482 0.00000
121 0.8609 0.00000
122 0.8829 0.00000
123 0.9078 0.00000
124 0.9318 0.00000
125 0.9835 0.00000
126 1.0222 0.00000
127 1.0527 0.00000
128 1.0703 0.00000
129 1.0873 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
10.183 13.541 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.541 18.005 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.319 -0.002 0.003 8.451 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.443 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.443
-0.001 -0.001 8.451 0.004 -0.005 -18.671 -0.008 0.009
0.011 0.014 0.004 8.443 0.002 -0.008 -18.656 -0.003
0.004 0.006 -0.005 0.002 8.443 0.009 -0.003 -18.657
total augmentation occupancy for first ion, spin component: 1
7.276 -3.086 0.026 -0.197 -0.117 0.004 -0.031 -0.018
-3.086 1.335 -0.020 0.159 0.086 -0.002 0.017 0.010
0.026 -0.020 1.591 -0.005 0.001 0.137 0.004 -0.006
-0.197 0.159 -0.005 1.601 -0.006 0.004 0.128 0.002
-0.117 0.086 0.001 -0.006 1.596 -0.006 0.001 0.128
0.004 -0.002 0.137 0.004 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.004 0.128 0.001 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3054.85136 5746.51660 6686.63569 1192.49160 1087.36731 -979.82743
Hartree 5115.09126 7780.65410 8926.16096 965.13268 923.59487 -935.96058
E(xc) -724.24751 -723.78642 -724.34455 0.65497 0.41187 0.02654
Local -10149.03689-15491.67316-17617.49840 -2114.66361 -1996.95376 1928.53785
n-local -63.45678 -63.62869 -65.70507 0.85894 0.35018 0.94969
augment 9.93328 9.36415 11.78129 -2.20203 -0.58503 -0.53215
Kinetic 2734.58107 2720.62711 2758.49144 -44.55730 -14.33117 -12.77541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5214669 -9.1635657 -11.7158982 -2.2847519 -0.1457259 0.4185080
in kB -1.6950087 -1.6312953 -2.0856607 -0.4067309 -0.0259421 0.0745027
external PRESSURE = -1.8039882 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.292E+02 0.102E+03 -.195E+02 0.286E+02 -.110E+03 0.175E+02 0.692E+00 0.776E+01 0.201E+01 -.280E-04 -.221E-03 -.328E-04
0.328E+02 -.110E+02 0.337E+02 -.356E+02 0.141E+02 -.374E+02 0.264E+01 -.315E+01 0.367E+01 0.898E-04 0.699E-04 0.161E-04
0.989E+01 -.959E+01 -.749E+02 -.103E+02 0.118E+02 0.795E+02 0.361E+00 -.244E+01 -.470E+01 0.765E-04 0.735E-04 0.343E-04
0.428E+02 0.643E+02 -.209E+02 -.452E+02 -.689E+02 0.212E+02 0.266E+01 0.461E+01 -.191E+00 0.513E-04 0.350E-04 0.351E-04
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.141E+01 0.518E+01 0.333E+00 0.385E-04 -.186E-04 0.147E-04
0.355E+02 -.644E+01 0.690E+02 -.369E+02 0.877E+01 -.736E+02 0.143E+01 -.233E+01 0.460E+01 0.324E-04 0.727E-04 -.426E-04
0.569E+02 0.534E+01 -.224E+02 -.600E+02 -.313E+01 0.263E+02 0.304E+01 -.221E+01 -.387E+01 0.213E-04 0.607E-04 0.559E-04
-.231E+02 0.128E+03 -.134E+02 0.239E+02 -.136E+03 0.133E+02 -.841E+00 0.825E+01 0.935E-01 0.123E-04 -.103E-03 0.392E-04
0.153E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.317E+01 0.805E+00 0.764E+01 -.120E-03 0.188E-04 -.220E-03
-.582E+02 0.208E+02 -.400E+02 0.595E+02 -.221E+02 0.425E+02 -.137E+01 0.124E+01 -.249E+01 -.746E-04 0.244E-03 0.167E-04
-.706E+02 0.143E+01 0.335E+02 0.725E+02 -.145E+01 -.359E+02 -.197E+01 0.103E-01 0.235E+01 -.122E-03 0.146E-03 0.119E-03
0.111E+02 -.524E+02 -.264E+02 -.128E+02 0.550E+02 0.267E+02 0.169E+01 -.255E+01 -.262E+00 0.230E-03 -.192E-03 -.807E-04
0.552E+00 0.133E+02 -.524E+02 -.162E+01 -.156E+02 0.544E+02 0.104E+01 0.221E+01 -.195E+01 0.176E-03 0.157E-03 -.178E-03
0.251E+02 -.370E+02 0.160E+01 -.281E+02 0.370E+02 -.138E+01 0.297E+01 0.173E-02 -.232E+00 0.171E-03 -.691E-04 0.913E-04
-.229E+02 -.652E+02 0.777E+00 0.240E+02 0.680E+02 -.247E+00 -.102E+01 -.286E+01 -.535E+00 0.430E-04 -.193E-03 0.123E-03
0.186E+02 0.315E+02 0.670E+02 -.222E+02 -.370E+02 -.703E+02 0.358E+01 0.537E+01 0.331E+01 -.464E-04 -.105E-03 0.468E-04
-.899E+02 -.259E+02 0.538E+02 0.967E+02 0.265E+02 -.565E+02 -.671E+01 -.632E+00 0.267E+01 0.983E-04 -.152E-04 0.733E-04
-.789E+02 0.413E+02 -.375E+02 0.833E+02 -.465E+02 0.394E+02 -.446E+01 0.520E+01 -.194E+01 -.491E-03 0.458E-03 -.214E-03
-.676E+02 -.728E+02 0.139E+02 0.711E+02 0.782E+02 -.166E+02 -.353E+01 -.550E+01 0.279E+01 -.415E-03 -.535E-03 0.214E-03
-----------------------------------------------------------------------------------------------
-.420E+02 0.205E+02 0.927E+02 -.398E-12 0.199E-12 -.103E-12 0.420E+02 -.204E+02 -.927E+02 0.974E-02 0.690E-02 0.290E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80822 10.61253 6.34934 0.035726 0.089088 -0.022988
11.19443 8.42777 8.54618 -0.001089 -0.000935 -0.000821
13.90177 10.38754 6.17195 -0.100716 0.052373 0.059663
17.44833 7.04402 4.62656 0.052061 -0.034534 0.028058
15.58199 7.78269 6.96493 -0.041076 0.035766 -0.048422
15.13706 5.05286 4.00585 -0.006409 -0.004605 -0.000660
10.24414 9.94763 8.01687 0.009080 0.029049 -0.001800
12.43373 11.51202 6.27051 0.057092 0.045988 -0.034539
7.08690 9.61881 8.35444 0.026666 -0.012311 -0.005035
5.41875 7.95882 10.20425 0.004010 0.021692 -0.002207
6.96620 6.64439 7.86592 -0.004707 0.015952 -0.007895
17.34634 7.68407 6.39339 -0.174396 -0.043903 0.143001
16.96344 5.26424 4.35858 0.011547 -0.007613 -0.016679
19.28580 10.11069 6.88809 0.066485 0.027624 0.008993
19.01881 12.28866 8.95104 0.129388 0.059533 0.030611
18.10644 12.80767 6.10952 -0.017931 0.013944 0.125847
10.34352 11.15348 9.14402 -0.000705 0.001949 0.012603
8.65841 9.50831 7.89602 -0.039313 -0.007436 0.007183
12.50706 12.35681 7.72533 -0.053175 0.111785 -0.149928
12.45071 12.51392 4.93844 -0.022624 0.079329 0.087722
18.21957 6.71906 7.41082 0.222685 -0.059811 -0.103561
17.97318 9.21318 6.45789 -0.012320 -0.111342 0.021431
17.41659 4.49212 5.77406 -0.001185 -0.005229 0.009167
17.85367 4.52369 3.16090 0.001118 -0.013876 -0.009748
6.49882 8.04421 8.82592 0.000255 0.009065 -0.000847
7.00271 6.89426 6.16216 -0.005205 0.003826 0.003403
3.99311 8.92602 10.09715 0.003285 -0.001159 -0.002725
18.82192 11.73204 7.29675 -0.049355 0.024926 -0.109784
18.44253 12.41788 4.46851 -0.023444 0.027123 0.000149
20.60394 12.68778 9.50150 0.040122 -0.008536 -0.033171
10.80715 9.80285 5.59909 0.017911 0.040128 -0.000616
10.05518 11.34708 6.01808 -0.138654 -0.011235 -0.017170
11.05730 11.79622 8.94812 0.000851 0.005304 0.007229
11.09443 7.60729 7.81929 -0.001862 0.001220 -0.001444
10.81487 8.06551 9.51388 -0.001007 0.007477 -0.005279
12.26598 8.64623 8.67027 0.004339 -0.001505 -0.000832
14.88177 10.88394 6.18394 0.007915 0.122469 -0.029545
13.84931 9.74463 5.28238 -0.024399 0.003110 -0.047783
13.86500 9.74456 7.05682 0.021926 -0.092425 0.049636
13.27947 12.92854 7.86674 -0.039537 0.007854 0.028011
13.32933 12.64886 4.54331 -0.127796 0.039968 0.006080
6.91475 10.53213 9.52436 -0.001976 0.000077 -0.000262
6.32285 10.15066 7.18865 -0.001654 0.000588 -0.005935
5.03197 6.52534 10.32722 -0.000521 -0.008591 0.004482
6.10994 8.44663 11.43232 0.004556 0.001855 0.000436
8.34398 6.21096 8.23956 0.001618 -0.003493 -0.003738
5.97243 5.57648 8.17149 -0.001664 -0.003342 -0.002234
7.79653 7.37298 5.74306 -0.007508 -0.001617 -0.000303
6.14803 7.10705 5.65237 0.008195 0.002733 0.000861
3.98744 9.87834 10.45259 0.004318 -0.001946 -0.001802
3.31260 8.80625 9.35081 0.005996 0.000326 0.007626
16.86153 7.68228 3.94263 0.014703 0.012483 0.068818
18.50489 7.14836 4.33023 0.070545 -0.021579 -0.083979
18.11929 5.78076 7.14650 0.092180 -0.082593 0.061431
15.06440 8.40295 6.22988 -0.114584 -0.015102 0.002521
15.50453 8.29061 7.94357 0.004346 -0.182237 -0.128929
15.04253 6.82176 6.99900 0.239646 -0.009655 0.120382
14.85922 3.98992 3.93723 0.008197 0.000201 0.000208
14.85770 5.53448 3.05524 -0.007874 0.001576 0.000852
14.52486 5.50823 4.79873 0.000539 0.002392 0.001074
17.50471 3.52586 5.74001 0.003587 0.004262 0.001622
17.45869 4.44392 2.27947 0.000506 -0.003336 -0.001134
19.95004 9.53911 8.09735 -0.008721 -0.012939 -0.005659
20.23986 10.10632 5.73804 -0.030139 -0.006961 0.013364
18.19385 13.52877 9.04603 -0.015160 0.020988 -0.003605
18.52816 11.22968 9.87041 -0.023157 -0.053106 0.046568
16.61176 12.79306 6.22197 0.023114 -0.003205 -0.002719
18.61517 14.18634 6.37768 -0.006326 -0.028207 -0.005751
17.94908 11.65713 4.01293 -0.066289 -0.072853 -0.050453
19.38615 12.49477 4.10196 0.099477 0.012195 -0.031096
21.24623 11.93947 9.76315 -0.065153 0.086696 -0.033274
21.11392 13.46906 9.08801 -0.056356 -0.095695 0.055315
-----------------------------------------------------------------------------------
total drift: -0.013301 0.050603 -0.007434
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2906340781 eV
energy without entropy= -383.3299117676 energy(sigma->0) = -383.30372664
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.675 1.518 0.018 2.210
4 0.672 1.493 0.013 2.178
5 0.674 1.512 0.017 2.203
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.961
8 0.674 0.966 0.319 1.958
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.669 0.964 0.337 1.970
13 0.672 0.959 0.319 1.950
14 0.674 0.966 0.272 1.912
15 0.678 0.982 0.238 1.899
16 0.679 0.978 0.239 1.896
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.946 0.010 4.200
20 1.247 2.938 0.011 4.196
21 1.246 2.946 0.011 4.203
22 1.236 2.971 0.005 4.211
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.240 0.014 3.217
30 0.963 2.232 0.014 3.209
31 0.159 0.002 0.000 0.161
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.165
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.164 0.002 0.000 0.167
56 0.160 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 1508498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8020. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 311.299
User time (sec): 306.704
System time (sec): 4.595
Elapsed time (sec): 311.386
Maximum memory used (kb): 2878540.
Average memory used (kb): N/A
Minor page faults: 247933
Major page faults: 0
Voluntary context switches: 3611