iterations/neb0_image07_iter42_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 07:00:02
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 0.226 0.526 0.343- 31 1.10 32 1.10 8 1.84 7 1.86
2 0.278 0.394 0.297- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.148 0.454 0.245- 39 1.10 37 1.10 38 1.11 8 1.87
4 0.662 0.650 0.468- 53 1.09 52 1.24 12 1.62 13 1.95
5 0.599 0.600 0.587- 55 1.24 12 2.17
6 0.585 0.777 0.468- 60 1.10 59 1.11 58 1.11 13 1.93
7 0.278 0.488 0.301- 18 1.65 17 1.65 1 1.86 2 1.87
8 0.180 0.534 0.263- 20 1.65 19 1.66 1 1.84 3 1.87
9 0.368 0.538 0.374- 42 1.43 43 1.51 18 1.65 25 1.77
10 0.430 0.453 0.310- 45 1.63 25 1.92
11 0.382 0.415 0.508- 46 1.51 47 1.52 25 1.73 26 1.74
12 0.627 0.590 0.454- 4 1.62 52 1.68 22 1.76 21 2.14 5 2.17
13 0.636 0.732 0.420- 24 1.67 23 1.69 6 1.93 4 1.95
14 0.627 0.422 0.421- 64 1.46 63 1.55 22 1.64 28 1.77
15 0.561 0.323 0.348- 65 1.49 66 1.50 28 1.67 30 1.77
16 0.556 0.368 0.547- 67 1.51 68 1.53 29 1.61 28 1.87
17 0.291 0.514 0.200- 33 0.99 7 1.65
18 0.315 0.515 0.374- 9 1.65 7 1.65
19 0.204 0.563 0.171- 40 0.99 8 1.66
20 0.144 0.592 0.295- 41 0.98 8 1.65
21 0.577 0.594 0.352- 54 1.15 12 2.14
22 0.628 0.502 0.444- 14 1.64 12 1.76
23 0.628 0.717 0.311- 61 0.96 13 1.69
24 0.681 0.781 0.433- 62 0.96 13 1.67
25 0.392 0.462 0.413- 11 1.73 9 1.77 10 1.92
26 0.355 0.456 0.594- 48 1.01 49 1.01 11 1.74
27 0.382 0.581 0.213- 42 1.22
28 0.579 0.371 0.431- 15 1.67 14 1.77 16 1.87
29 0.593 0.387 0.622- 69 1.02 70 1.04 16 1.61
30 0.593 0.257 0.303- 72 1.00 71 1.01 15 1.77
31 0.215 0.497 0.401- 1 1.10
32 0.236 0.576 0.366- 1 1.10
33 0.268 0.541 0.171- 17 0.99
34 0.273 0.370 0.362- 2 1.10
35 0.310 0.374 0.271- 2 1.10
36 0.252 0.378 0.252- 2 1.10
37 0.122 0.461 0.195- 3 1.10
38 0.133 0.437 0.308- 3 1.11
39 0.170 0.413 0.223- 3 1.10
40 0.184 0.584 0.126- 19 0.99
41 0.115 0.578 0.320- 20 0.98
42 0.384 0.556 0.287- 27 1.22 9 1.43
43 0.372 0.595 0.440- 9 1.51
44 0.484 0.457 0.402-
45 0.451 0.401 0.238- 10 1.63
46 0.352 0.363 0.468- 11 1.51
47 0.426 0.385 0.541- 11 1.52
48 0.325 0.475 0.579- 26 1.01
49 0.371 0.489 0.633- 26 1.01
50 0.468 0.546 0.304-
51 0.343 0.601 0.283-
52 0.639 0.644 0.536- 4 1.24 12 1.68
53 0.698 0.642 0.464- 4 1.09
54 0.596 0.621 0.296- 21 1.15
55 0.590 0.616 0.664- 5 1.24
56 0.635 0.497 0.577-
57 0.548 0.605 0.505-
58 0.584 0.828 0.438- 6 1.11
59 0.586 0.784 0.541- 6 1.11
60 0.552 0.755 0.453- 6 1.10
61 0.634 0.753 0.271- 23 0.96
62 0.680 0.809 0.485- 24 0.96
63 0.636 0.419 0.319- 14 1.55
64 0.666 0.403 0.474- 14 1.46
65 0.519 0.291 0.381- 15 1.49
66 0.552 0.366 0.269- 15 1.50
67 0.519 0.418 0.564- 16 1.51
68 0.538 0.297 0.555- 16 1.53
69 0.596 0.435 0.646- 29 1.02
70 0.620 0.358 0.645- 29 1.04
71 0.618 0.271 0.263- 30 1.01
72 0.603 0.220 0.345- 30 1.00
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)
0.225739670 0.525765840 0.342715600
0.278489300 0.394304330 0.297164290
0.148451890 0.454048020 0.245431070
0.662173080 0.650312750 0.468433400
0.599354000 0.600318830 0.586572330
0.584714310 0.776966170 0.468320800
0.278488150 0.487807300 0.301222340
0.179544860 0.533953910 0.262505090
0.368122300 0.537936740 0.374100330
0.429622040 0.452897640 0.310099330
0.382378800 0.415465800 0.507772840
0.626915420 0.589708870 0.453779460
0.636387620 0.732386630 0.420243540
0.627402370 0.421904180 0.420787610
0.560854110 0.322892530 0.348343110
0.556330380 0.368174790 0.547408940
0.291381180 0.514082820 0.199831890
0.315354920 0.515170940 0.374215260
0.203889090 0.563444940 0.170945310
0.144071490 0.591877150 0.294957920
0.577140360 0.594057480 0.351598160
0.628199700 0.502149150 0.444103000
0.627752170 0.717015020 0.311118270
0.681214720 0.780611500 0.433238990
0.392080420 0.462210980 0.412604530
0.354584380 0.455609650 0.594335880
0.381611100 0.580733250 0.212705850
0.579301140 0.371042210 0.431274570
0.592795040 0.386837760 0.622161280
0.593115680 0.256802190 0.303323930
0.214976730 0.496719310 0.401311470
0.235533810 0.575955410 0.366472280
0.267683510 0.541229640 0.170819090
0.272989270 0.369800320 0.361612880
0.310050670 0.374293690 0.270792390
0.251736340 0.378002640 0.251944410
0.121885160 0.460812560 0.195434760
0.132600630 0.437415430 0.308212430
0.170292670 0.413170110 0.222768550
0.184071330 0.583847140 0.125507620
0.115219850 0.578254710 0.319611560
0.383520320 0.555610490 0.286750960
0.372402270 0.594719960 0.440115610
0.484054560 0.457302620 0.402310550
0.451249820 0.401262520 0.237883730
0.351711410 0.363258180 0.468142620
0.425790660 0.385344240 0.540680880
0.324579030 0.474895250 0.578629650
0.370902200 0.489117110 0.633238470
0.467669570 0.546352760 0.304427710
0.342870900 0.600977190 0.283262050
0.638747030 0.643728330 0.535812200
0.697975150 0.641924460 0.464285700
0.595898540 0.621115090 0.295521780
0.589978200 0.615971800 0.664499960
0.635088120 0.497190730 0.577157590
0.548445730 0.604958480 0.504614040
0.583567790 0.827681440 0.437902090
0.586149780 0.784260540 0.541378250
0.551770090 0.754992570 0.453328560
0.634486770 0.753224740 0.271004090
0.680066260 0.809315540 0.484540040
0.636035070 0.418959840 0.318998390
0.666248050 0.402589620 0.473760770
0.518823110 0.291159900 0.380518530
0.551870700 0.366445750 0.268824430
0.519210950 0.417973930 0.563777680
0.537801260 0.297018750 0.554674320
0.595628730 0.434579200 0.645647400
0.619512610 0.358348060 0.645104900
0.618296500 0.270872020 0.262578210
0.602826960 0.220161330 0.344634310
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)
0.22573967 0.52576584 0.34271560
0.27848930 0.39430433 0.29716429
0.14845189 0.45404802 0.24543107
0.66217308 0.65031275 0.46843340
0.59935400 0.60031883 0.58657233
0.58471431 0.77696617 0.46832080
0.27848815 0.48780730 0.30122234
0.17954486 0.53395391 0.26250509
0.36812230 0.53793674 0.37410033
0.42962204 0.45289764 0.31009933
0.38237880 0.41546580 0.50777284
0.62691542 0.58970887 0.45377946
0.63638762 0.73238663 0.42024354
0.62740237 0.42190418 0.42078761
0.56085411 0.32289253 0.34834311
0.55633038 0.36817479 0.54740894
0.29138118 0.51408282 0.19983189
0.31535492 0.51517094 0.37421526
0.20388909 0.56344494 0.17094531
0.14407149 0.59187715 0.29495792
0.57714036 0.59405748 0.35159816
0.62819970 0.50214915 0.44410300
0.62775217 0.71701502 0.31111827
0.68121472 0.78061150 0.43323899
0.39208042 0.46221098 0.41260453
0.35458438 0.45560965 0.59433588
0.38161110 0.58073325 0.21270585
0.57930114 0.37104221 0.43127457
0.59279504 0.38683776 0.62216128
0.59311568 0.25680219 0.30332393
0.21497673 0.49671931 0.40131147
0.23553381 0.57595541 0.36647228
0.26768351 0.54122964 0.17081909
0.27298927 0.36980032 0.36161288
0.31005067 0.37429369 0.27079239
0.25173634 0.37800264 0.25194441
0.12188516 0.46081256 0.19543476
0.13260063 0.43741543 0.30821243
0.17029267 0.41317011 0.22276855
0.18407133 0.58384714 0.12550762
0.11521985 0.57825471 0.31961156
0.38352032 0.55561049 0.28675096
0.37240227 0.59471996 0.44011561
0.48405456 0.45730262 0.40231055
0.45124982 0.40126252 0.23788373
0.35171141 0.36325818 0.46814262
0.42579066 0.38534424 0.54068088
0.32457903 0.47489525 0.57862965
0.37090220 0.48911711 0.63323847
0.46766957 0.54635276 0.30442771
0.34287090 0.60097719 0.28326205
0.63874703 0.64372833 0.53581220
0.69797515 0.64192446 0.46428570
0.59589854 0.62111509 0.29552178
0.58997820 0.61597180 0.66449996
0.63508812 0.49719073 0.57715759
0.54844573 0.60495848 0.50461404
0.58356779 0.82768144 0.43790209
0.58614978 0.78426054 0.54137825
0.55177009 0.75499257 0.45332856
0.63448677 0.75322474 0.27100409
0.68006626 0.80931554 0.48454004
0.63603507 0.41895984 0.31899839
0.66624805 0.40258962 0.47376077
0.51882311 0.29115990 0.38051853
0.55187070 0.36644575 0.26882443
0.51921095 0.41797393 0.56377768
0.53780126 0.29701875 0.55467432
0.59562873 0.43457920 0.64564740
0.61951261 0.35834806 0.64510490
0.61829650 0.27087202 0.26257821
0.60282696 0.22016133 0.34463431
position of ions in cartesian coordinates (Angst):
6.77219010 10.51531680 5.14073400
8.35467900 7.88608660 4.45746435
4.45355670 9.08096040 3.68146605
19.86519240 13.00625500 7.02650100
17.98062000 12.00637660 8.79858495
17.54142930 15.53932340 7.02481200
8.35464450 9.75614600 4.51833510
5.38634580 10.67907820 3.93757635
11.04366900 10.75873480 5.61150495
12.88866120 9.05795280 4.65148995
11.47136400 8.30931600 7.61659260
18.80746260 11.79417740 6.80669190
19.09162860 14.64773260 6.30365310
18.82207110 8.43808360 6.31181415
16.82562330 6.45785060 5.22514665
16.68991140 7.36349580 8.21113410
8.74143540 10.28165640 2.99747835
9.46064760 10.30341880 5.61322890
6.11667270 11.26889880 2.56417965
4.32214470 11.83754300 4.42436880
17.31421080 11.88114960 5.27397240
18.84599100 10.04298300 6.66154500
18.83256510 14.34030040 4.66677405
20.43644160 15.61223000 6.49858485
11.76241260 9.24421960 6.18906795
10.63753140 9.11219300 8.91503820
11.44833300 11.61466500 3.19058775
17.37903420 7.42084420 6.46911855
17.78385120 7.73675520 9.33241920
17.79347040 5.13604380 4.54985895
6.44930190 9.93438620 6.01967205
7.06601430 11.51910820 5.49708420
8.03050530 10.82459280 2.56228635
8.18967810 7.39600640 5.42419320
9.30152010 7.48587380 4.06188585
7.55209020 7.56005280 3.77916615
3.65655480 9.21625120 2.93152140
3.97801890 8.74830860 4.62318645
5.10878010 8.26340220 3.34152825
5.52213990 11.67694280 1.88261430
3.45659550 11.56509420 4.79417340
11.50560960 11.11220980 4.30126440
11.17206810 11.89439920 6.60173415
14.52163680 9.14605240 6.03465825
13.53749460 8.02525040 3.56825595
10.55134230 7.26516360 7.02213930
12.77371980 7.70688480 8.11021320
9.73737090 9.49790500 8.67944475
11.12706600 9.78234220 9.49857705
14.03008710 10.92705520 4.56641565
10.28612700 12.01954380 4.24893075
19.16241090 12.87456660 8.03718300
20.93925450 12.83848920 6.96428550
17.87695620 12.42230180 4.43282670
17.69934600 12.31943600 9.96749940
19.05264360 9.94381460 8.65736385
16.45337190 12.09916960 7.56921060
17.50703370 16.55362880 6.56853135
17.58449340 15.68521080 8.12067375
16.55310270 15.09985140 6.79992840
19.03460310 15.06449480 4.06506135
20.40198780 16.18631080 7.26810060
19.08105210 8.37919680 4.78497585
19.98744150 8.05179240 7.10641155
15.56469330 5.82319800 5.70777795
16.55612100 7.32891500 4.03236645
15.57632850 8.35947860 8.45666520
16.13403780 5.94037500 8.32011480
17.86886190 8.69158400 9.68471100
18.58537830 7.16696120 9.67657350
18.54889500 5.41744040 3.93867315
18.08480880 4.40322660 5.16951465
--------------------------------------------------------------------------------------------------------
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 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. 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 2386
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1403557E+04 (-0.4385134E+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 = 14462.59065740
-Hartree energ DENC = -20054.36220150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.05749793
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02564782
eigenvalues EBANDS = -1069.55375037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1403.55650783 eV
energy without entropy = 1403.58215565 energy(sigma->0) = 1403.56505711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1173151E+04 (-0.1100844E+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 = 14462.59065740
-Hartree energ DENC = -20054.36220150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.05749793
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05428417
eigenvalues EBANDS = -2242.78477696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.40541322 eV
energy without entropy = 230.35112905 energy(sigma->0) = 230.38731850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5574984E+03 (-0.5492627E+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 = 14462.59065740
-Hartree energ DENC = -20054.36220150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.05749793
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01194823
eigenvalues EBANDS = -2800.24087136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -327.09301711 eV
energy without entropy = -327.10496535 energy(sigma->0) = -327.09699986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7295266E+02 (-0.7213311E+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 = 14462.59065740
-Hartree energ DENC = -20054.36220150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.05749793
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01259813
eigenvalues EBANDS = -2873.19418412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.04567997 eV
energy without entropy = -400.05827810 energy(sigma->0) = -400.04987935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1778308E+01 (-0.1772085E+01)
number of electron 183.9999843 magnetization
augmentation part 7.9553076 magnetization
Broyden mixing:
rms(total) = 0.40849E+01 rms(broyden)= 0.40822E+01
rms(prec ) = 0.42445E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20054.36220150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.05749793
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01263631
eigenvalues EBANDS = -2874.97253052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.82398819 eV
energy without entropy = -401.83662450 energy(sigma->0) = -401.82820029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4129886E+02 (-0.1530401E+02)
number of electron 183.9999862 magnetization
augmentation part 5.8407747 magnetization
Broyden mixing:
rms(total) = 0.21159E+01 rms(broyden)= 0.21148E+01
rms(prec ) = 0.21666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0216
1.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20457.50241515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.57734828
PAW double counting = 9691.81834990 -9545.77608980
entropy T*S EENTRO = 0.01226592
eigenvalues EBANDS = -2449.48695332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.52513118 eV
energy without entropy = -360.53739710 energy(sigma->0) = -360.52921982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1860078E+01 (-0.3036165E+01)
number of electron 183.9999864 magnetization
augmentation part 5.8717199 magnetization
Broyden mixing:
rms(total) = 0.13258E+01 rms(broyden)= 0.13249E+01
rms(prec ) = 0.13924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
1.2069 0.7444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20545.31086812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.36148336
PAW double counting = 13403.16650809 -13257.27032640
entropy T*S EENTRO = 0.01565871
eigenvalues EBANDS = -2364.45987141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.66505278 eV
energy without entropy = -358.68071148 energy(sigma->0) = -358.67027235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1940308E+01 (-0.1902910E+01)
number of electron 183.9999862 magnetization
augmentation part 5.6580348 magnetization
Broyden mixing:
rms(total) = 0.92137E+00 rms(broyden)= 0.92046E+00
rms(prec ) = 0.97411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
1.5431 1.2119 0.4652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20608.13348826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.76868181
PAW double counting = 15046.61913286 -14900.99046838
entropy T*S EENTRO = 0.01464049
eigenvalues EBANDS = -2302.83560624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.72474473 eV
energy without entropy = -356.73938522 energy(sigma->0) = -356.72962489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1313987E+01 (-0.7721309E+00)
number of electron 183.9999861 magnetization
augmentation part 5.8170230 magnetization
Broyden mixing:
rms(total) = 0.33531E+00 rms(broyden)= 0.33420E+00
rms(prec ) = 0.35822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
2.1524 1.0081 1.0081 0.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20661.32226711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.32039546
PAW double counting = 16439.53261283 -16293.96189373
entropy T*S EENTRO = 0.03494329
eigenvalues EBANDS = -2250.84691190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.41075817 eV
energy without entropy = -355.44570146 energy(sigma->0) = -355.42240593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2753255E+00 (-0.1322509E+00)
number of electron 183.9999865 magnetization
augmentation part 5.7595566 magnetization
Broyden mixing:
rms(total) = 0.18791E+00 rms(broyden)= 0.18771E+00
rms(prec ) = 0.20813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0755
2.2373 1.0151 1.0151 0.6652 0.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20709.38259783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.47532988
PAW double counting = 17205.61128719 -17060.13466805
entropy T*S EENTRO = 0.01506316
eigenvalues EBANDS = -2204.55220999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.13543265 eV
energy without entropy = -355.15049581 energy(sigma->0) = -355.14045370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8129025E-01 (-0.2451484E-01)
number of electron 183.9999863 magnetization
augmentation part 5.7637595 magnetization
Broyden mixing:
rms(total) = 0.11188E+00 rms(broyden)= 0.11165E+00
rms(prec ) = 0.12836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
2.2244 1.2762 0.9578 0.9578 0.4564 0.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20724.97415764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.90492041
PAW double counting = 17304.83797469 -17159.34768402
entropy T*S EENTRO = 0.03129105
eigenvalues EBANDS = -2189.33884988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.05414240 eV
energy without entropy = -355.08543345 energy(sigma->0) = -355.06457275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3874633E-01 (-0.4212902E-02)
number of electron 183.9999864 magnetization
augmentation part 5.7590146 magnetization
Broyden mixing:
rms(total) = 0.61245E-01 rms(broyden)= 0.61207E-01
rms(prec ) = 0.76707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
2.0948 2.0948 1.0129 1.0129 0.9079 0.4546 0.4546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20738.88777536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.18586047
PAW double counting = 17296.68078750 -17151.16222962
entropy T*S EENTRO = 0.02973373
eigenvalues EBANDS = -2175.69413578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.01539607 eV
energy without entropy = -355.04512980 energy(sigma->0) = -355.02530731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2766641E-01 (-0.3215797E-02)
number of electron 183.9999863 magnetization
augmentation part 5.7572837 magnetization
Broyden mixing:
rms(total) = 0.37755E-01 rms(broyden)= 0.37735E-01
rms(prec ) = 0.50979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
2.4788 2.4788 1.0906 1.0906 0.7873 0.7873 0.4539 0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20758.90868346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.51233887
PAW double counting = 17254.05878071 -17108.49277443
entropy T*S EENTRO = 0.03032575
eigenvalues EBANDS = -2156.02008009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.98772965 eV
energy without entropy = -355.01805540 energy(sigma->0) = -354.99783824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9727387E-02 (-0.1901046E-02)
number of electron 183.9999864 magnetization
augmentation part 5.7534679 magnetization
Broyden mixing:
rms(total) = 0.25020E-01 rms(broyden)= 0.24968E-01
rms(prec ) = 0.35288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
2.5238 2.5238 1.1574 1.1574 0.8606 0.7799 0.7799 0.4509 0.4509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20774.90307313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.73705832
PAW double counting = 17218.28778765 -17072.68893884
entropy T*S EENTRO = 0.03149415
eigenvalues EBANDS = -2140.27469341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.97800227 eV
energy without entropy = -355.00949641 energy(sigma->0) = -354.98850032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3658443E-02 (-0.1004816E-02)
number of electron 183.9999864 magnetization
augmentation part 5.7571030 magnetization
Broyden mixing:
rms(total) = 0.17758E-01 rms(broyden)= 0.17735E-01
rms(prec ) = 0.26448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
2.6310 2.6310 1.2068 1.2068 1.0081 0.8756 0.8756 0.4518 0.4518 0.5646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20782.71137920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.81488053
PAW double counting = 17203.20169785 -17057.59341074
entropy T*S EENTRO = 0.03248618
eigenvalues EBANDS = -2132.55829832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.98166071 eV
energy without entropy = -355.01414689 energy(sigma->0) = -354.99248944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7422266E-02 (-0.3195083E-03)
number of electron 183.9999864 magnetization
augmentation part 5.7541769 magnetization
Broyden mixing:
rms(total) = 0.11065E-01 rms(broyden)= 0.11051E-01
rms(prec ) = 0.18026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
3.5165 2.5703 1.9771 1.0510 1.0510 1.1109 0.8367 0.8367 0.5777 0.4511
0.4511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20792.59866655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.91945404
PAW double counting = 17190.33797230 -17044.71976091
entropy T*S EENTRO = 0.03429262
eigenvalues EBANDS = -2122.79473749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.98908298 eV
energy without entropy = -355.02337560 energy(sigma->0) = -355.00051385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1140772E-01 (-0.6323641E-03)
number of electron 183.9999864 magnetization
augmentation part 5.7540862 magnetization
Broyden mixing:
rms(total) = 0.99095E-02 rms(broyden)= 0.98970E-02
rms(prec ) = 0.13787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
3.7417 2.5657 2.0142 1.0732 1.0732 1.0954 0.9984 0.8057 0.8057 0.4514
0.4514 0.5436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20804.82962781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.02931279
PAW double counting = 17178.89955644 -17033.26975560
entropy T*S EENTRO = 0.03750521
eigenvalues EBANDS = -2110.69984472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.00049069 eV
energy without entropy = -355.03799590 energy(sigma->0) = -355.01299243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4139786E-02 (-0.2521579E-03)
number of electron 183.9999864 magnetization
augmentation part 5.7541168 magnetization
Broyden mixing:
rms(total) = 0.89243E-02 rms(broyden)= 0.89163E-02
rms(prec ) = 0.12530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
4.0431 2.4752 2.1248 1.1709 1.1709 1.1733 0.7929 0.7929 0.8599 0.7639
0.4512 0.4512 0.5685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20807.05090438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.04022919
PAW double counting = 17179.43132814 -17033.80058782
entropy T*S EENTRO = 0.03871184
eigenvalues EBANDS = -2108.49577044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.00463048 eV
energy without entropy = -355.04334232 energy(sigma->0) = -355.01753442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3624989E-02 (-0.5650185E-04)
number of electron 183.9999864 magnetization
augmentation part 5.7548688 magnetization
Broyden mixing:
rms(total) = 0.83538E-02 rms(broyden)= 0.83433E-02
rms(prec ) = 0.10557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
4.8072 2.4879 2.2938 1.1009 1.1009 1.2368 1.0818 1.0818 0.8733 0.8733
0.7247 0.4513 0.4513 0.5468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20808.81416963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.04691658
PAW double counting = 17184.03185360 -17038.39982683
entropy T*S EENTRO = 0.03790502
eigenvalues EBANDS = -2106.74329721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.00825547 eV
energy without entropy = -355.04616049 energy(sigma->0) = -355.02089048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5166332E-02 (-0.8576693E-04)
number of electron 183.9999864 magnetization
augmentation part 5.7538573 magnetization
Broyden mixing:
rms(total) = 0.61192E-02 rms(broyden)= 0.61128E-02
rms(prec ) = 0.72826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
5.5771 2.5790 2.2921 1.2329 1.2329 1.5127 1.0573 1.0573 0.9147 0.9147
0.8155 0.8155 0.4513 0.4513 0.5436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20812.01540422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.06615132
PAW double counting = 17186.60151202 -17040.96770908
entropy T*S EENTRO = 0.03771421
eigenvalues EBANDS = -2103.56804905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.01342180 eV
energy without entropy = -355.05113601 energy(sigma->0) = -355.02599320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4468285E-02 (-0.4928161E-04)
number of electron 183.9999864 magnetization
augmentation part 5.7534574 magnetization
Broyden mixing:
rms(total) = 0.26583E-02 rms(broyden)= 0.26528E-02
rms(prec ) = 0.39270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
6.1743 2.5856 2.4388 1.7158 1.2295 1.2295 1.1519 1.1519 0.9043 0.9043
0.8726 0.8726 0.8648 0.4513 0.4513 0.5433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20813.86409998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.07233190
PAW double counting = 17185.53112559 -17039.89704943
entropy T*S EENTRO = 0.03788115
eigenvalues EBANDS = -2101.73044232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.01789009 eV
energy without entropy = -355.05577124 energy(sigma->0) = -355.03051714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4653890E-02 (-0.3226464E-04)
number of electron 183.9999864 magnetization
augmentation part 5.7535166 magnetization
Broyden mixing:
rms(total) = 0.20116E-02 rms(broyden)= 0.20101E-02
rms(prec ) = 0.26274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
6.4121 2.8277 2.4460 1.8579 1.2462 1.2462 1.1801 1.1801 0.8997 0.8997
1.0222 0.8659 0.8659 0.7077 0.4513 0.4513 0.5427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20814.82783574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.06881263
PAW double counting = 17187.28201762 -17041.64764688
entropy T*S EENTRO = 0.03772836
eigenvalues EBANDS = -2100.76798296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.02254398 eV
energy without entropy = -355.06027234 energy(sigma->0) = -355.03512010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2225440E-02 (-0.1069609E-04)
number of electron 183.9999864 magnetization
augmentation part 5.7535550 magnetization
Broyden mixing:
rms(total) = 0.15316E-02 rms(broyden)= 0.15307E-02
rms(prec ) = 0.19996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
7.0348 3.2336 2.2548 2.0892 1.7191 1.1631 1.1631 1.1376 1.1376 0.9373
0.9373 0.9613 0.9613 0.8079 0.8079 0.4513 0.4513 0.5432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20815.16595488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.06609950
PAW double counting = 17188.27481962 -17042.64065126
entropy T*S EENTRO = 0.03771167
eigenvalues EBANDS = -2100.42915706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.02476942 eV
energy without entropy = -355.06248109 energy(sigma->0) = -355.03733997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2409383E-02 (-0.1161447E-04)
number of electron 183.9999864 magnetization
augmentation part 5.7534780 magnetization
Broyden mixing:
rms(total) = 0.11336E-02 rms(broyden)= 0.11326E-02
rms(prec ) = 0.14219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
7.3140 3.6835 2.4263 2.4263 1.6196 1.2380 1.2380 1.0979 1.0979 0.9360
0.9360 1.0321 0.8803 0.8803 0.8278 0.8044 0.4513 0.4513 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20815.56188440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.06300615
PAW double counting = 17188.20213723 -17042.56808326
entropy T*S EENTRO = 0.03777370
eigenvalues EBANDS = -2100.03249121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.02717880 eV
energy without entropy = -355.06495250 energy(sigma->0) = -355.03977003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9080950E-03 (-0.4805875E-05)
number of electron 183.9999864 magnetization
augmentation part 5.7535766 magnetization
Broyden mixing:
rms(total) = 0.81014E-03 rms(broyden)= 0.80780E-03
rms(prec ) = 0.98070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
7.5689 4.0494 2.3888 2.3888 1.6598 1.2717 1.2717 1.1485 1.1485 1.0822
0.9995 0.9995 0.8327 0.8327 0.8571 0.8571 0.7907 0.4513 0.4513 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20815.68353196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.06133846
PAW double counting = 17188.66423299 -17043.03000782
entropy T*S EENTRO = 0.03767440
eigenvalues EBANDS = -2099.91015595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.02808689 eV
energy without entropy = -355.06576129 energy(sigma->0) = -355.04064503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4934749E-03 (-0.1672212E-05)
number of electron 183.9999864 magnetization
augmentation part 5.7535330 magnetization
Broyden mixing:
rms(total) = 0.66258E-03 rms(broyden)= 0.66197E-03
rms(prec ) = 0.83214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6253
7.7972 4.5845 2.5115 2.5115 1.6847 1.6847 1.2152 1.2152 1.1990 1.1990
0.8833 0.8833 0.9598 0.9598 0.8853 0.8853 0.8134 0.8134 0.4513 0.4513
0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20815.73559568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.06014147
PAW double counting = 17188.88105675 -17043.24698323
entropy T*S EENTRO = 0.03765461
eigenvalues EBANDS = -2099.85721729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.02858037 eV
energy without entropy = -355.06623498 energy(sigma->0) = -355.04113191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4256292E-03 (-0.1790684E-05)
number of electron 183.9999864 magnetization
augmentation part 5.7534698 magnetization
Broyden mixing:
rms(total) = 0.38479E-03 rms(broyden)= 0.38439E-03
rms(prec ) = 0.48474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6406
7.8097 5.0865 2.6277 2.6277 1.8344 1.8344 1.2626 1.2626 1.0584 1.0584
1.0552 1.0552 0.8665 0.8665 0.9004 0.9004 0.9125 0.8147 0.8147 0.4513
0.4513 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20815.80014210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.05950827
PAW double counting = 17188.66489323 -17043.03080985
entropy T*S EENTRO = 0.03768010
eigenvalues EBANDS = -2099.79249865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.02900600 eV
energy without entropy = -355.06668610 energy(sigma->0) = -355.04156603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1830428E-03 (-0.4473261E-06)
number of electron 183.9999864 magnetization
augmentation part 5.7534308 magnetization
Broyden mixing:
rms(total) = 0.32929E-03 rms(broyden)= 0.32782E-03
rms(prec ) = 0.39029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6739
8.1709 5.2456 2.7495 2.7495 1.9847 1.9847 1.2635 1.2635 1.1268 1.1268
0.9148 0.9148 1.0436 1.0436 1.1040 0.9508 0.9508 0.8328 0.8328 0.8003
0.4513 0.4513 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20815.83254895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.05947389
PAW double counting = 17188.34128490 -17042.70719785
entropy T*S EENTRO = 0.03772363
eigenvalues EBANDS = -2099.76028766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.02918904 eV
energy without entropy = -355.06691267 energy(sigma->0) = -355.04176358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1290345E-03 (-0.5406328E-06)
number of electron 183.9999864 magnetization
augmentation part 5.7534845 magnetization
Broyden mixing:
rms(total) = 0.28928E-03 rms(broyden)= 0.28832E-03
rms(prec ) = 0.33214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6844
8.1806 5.8196 3.1529 2.6237 2.2140 1.6221 1.6221 1.2348 1.2348 1.0139
1.0139 1.0963 1.0963 0.9184 0.9184 1.0571 0.4513 0.4513 0.8755 0.8755
0.8139 0.8139 0.7812 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20815.88164512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.05959861
PAW double counting = 17188.20717669 -17042.57304343
entropy T*S EENTRO = 0.03768281
eigenvalues EBANDS = -2099.71145064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.02931808 eV
energy without entropy = -355.06700089 energy(sigma->0) = -355.04187901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5666411E-04 (-0.2081259E-06)
number of electron 183.9999864 magnetization
augmentation part 5.7534285 magnetization
Broyden mixing:
rms(total) = 0.43858E-03 rms(broyden)= 0.43696E-03
rms(prec ) = 0.49735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6885
8.3887 5.8881 3.1695 2.5967 2.5967 1.6532 1.6532 1.2868 1.2868 1.1525
1.1525 1.1411 1.1411 0.9801 0.9801 0.8914 0.8914 0.8830 0.8830 0.8090
0.8090 0.4513 0.4513 0.5432 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20815.88886438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.05965879
PAW double counting = 17188.05860557 -17042.42446006
entropy T*S EENTRO = 0.03774337
eigenvalues EBANDS = -2099.70442102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.02937474 eV
energy without entropy = -355.06711811 energy(sigma->0) = -355.04195586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2464733E-04 (-0.1048776E-06)
number of electron 183.9999864 magnetization
augmentation part 5.7534802 magnetization
Broyden mixing:
rms(total) = 0.17387E-03 rms(broyden)= 0.17155E-03
rms(prec ) = 0.20018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7072
8.5643 6.1200 3.6324 2.4916 2.4916 2.0645 1.2693 1.2693 1.5207 1.1603
1.1603 1.2400 1.2400 0.8980 0.8980 0.9864 0.9864 1.0520 0.8907 0.8907
0.8116 0.8116 0.4513 0.4513 0.5431 0.4912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20815.90191007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.05963302
PAW double counting = 17188.23289861 -17042.59875152
entropy T*S EENTRO = 0.03769106
eigenvalues EBANDS = -2099.69132348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.02939939 eV
energy without entropy = -355.06709045 energy(sigma->0) = -355.04196307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2509200E-04 (-0.1063005E-06)
number of electron 183.9999864 magnetization
augmentation part 5.7534612 magnetization
Broyden mixing:
rms(total) = 0.78844E-04 rms(broyden)= 0.78793E-04
rms(prec ) = 0.91350E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7103
8.6150 6.3861 3.8372 2.4203 2.4066 2.4066 1.2794 1.2794 1.6088 1.1565
1.1565 1.2321 1.2321 1.2190 0.9960 0.9960 0.8954 0.8954 0.8899 0.8899
0.8223 0.8223 0.8005 0.4513 0.4513 0.5431 0.4882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20815.90861710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.05960328
PAW double counting = 17188.19049550 -17042.55634441
entropy T*S EENTRO = 0.03770201
eigenvalues EBANDS = -2099.68462675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.02942448 eV
energy without entropy = -355.06712649 energy(sigma->0) = -355.04199182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1010406E-04 (-0.3655283E-07)
number of electron 183.9999864 magnetization
augmentation part 5.7534512 magnetization
Broyden mixing:
rms(total) = 0.72208E-04 rms(broyden)= 0.71908E-04
rms(prec ) = 0.83457E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
8.7319 6.6040 4.1184 2.5656 2.5656 2.3573 1.2935 1.2935 1.5193 1.5193
1.2021 1.2021 1.2545 1.2545 1.0267 1.0267 0.8985 0.8985 0.9098 0.9098
0.9171 0.9171 0.8078 0.8078 0.4513 0.4513 0.5431 0.4960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20815.91309083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.05960814
PAW double counting = 17188.15198741 -17042.51783034
entropy T*S EENTRO = 0.03771098
eigenvalues EBANDS = -2099.68018294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.02943458 eV
energy without entropy = -355.06714556 energy(sigma->0) = -355.04200491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8275358E-05 (-0.3185960E-07)
number of electron 183.9999864 magnetization
augmentation part 5.7534512 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14462.59065740
-Hartree energ DENC = -20815.91680024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.05959408
PAW double counting = 17188.17142456 -17042.53725932
entropy T*S EENTRO = 0.03770351
eigenvalues EBANDS = -2099.67646845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.02944286 eV
energy without entropy = -355.06714637 energy(sigma->0) = -355.04201069
--------------------------------------------------------------------------------------------------------
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 -57.6206 2 -57.6034 3 -58.0527 4 -58.2950 5 -59.3998
6 -58.2108 7 -93.2215 8 -93.4906 9 -94.5226 10 -94.3749
11 -93.1902 12 -94.8067 13 -94.1432 14 -93.1643 15 -92.3741
16 -92.9113 17 -79.4184 18 -80.2667 19 -80.5484 20 -80.2928
21 -78.6101 22 -79.8851 23 -80.3754 24 -80.3901 25 -72.5882
26 -72.7806 27 -73.2555 28 -71.8705 29 -72.7502 30 -71.9161
31 -41.8452 32 -41.7235 33 -43.3353 34 -41.3840 35 -41.3669
36 -41.4511 37 -41.8440 38 -41.8686 39 -41.8047 40 -44.6183
41 -44.6315 42 -43.6776 43 -40.9807 44 -38.5191 45 -41.2324
46 -39.7652 47 -40.0027 48 -43.4969 49 -43.4118 50 -40.0412
51 -41.1115 52 -42.5922 53 -42.5508 54 -41.3969 55 -41.6757
56 -40.4864 57 -40.0640 58 -41.8150 59 -41.7676 60 -41.6036
61 -44.8019 62 -44.9363 63 -39.3132 64 -39.9528 65 -39.4166
66 -39.2102 67 -39.6021 68 -39.6706 69 -43.1770 70 -43.1962
71 -42.6901 72 -42.8168
E-fermi : -4.3219 XC(G=0): -1.0629 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0629 2.00000
2 -25.0544 2.00000
3 -24.5858 2.00000
4 -24.5400 2.00000
5 -24.4689 2.00000
6 -23.6841 2.00000
7 -23.6472 2.00000
8 -21.2543 2.00000
9 -20.9467 2.00000
10 -20.9427 2.00000
11 -20.1162 2.00000
12 -19.8707 2.00000
13 -19.3540 2.00000
14 -18.4458 2.00000
15 -18.2921 2.00000
16 -17.3440 2.00000
17 -16.9449 2.00000
18 -16.8385 2.00000
19 -16.4472 2.00000
20 -14.5786 2.00000
21 -13.8921 2.00000
22 -13.6023 2.00000
23 -13.5171 2.00000
24 -13.3295 2.00000
25 -13.0438 2.00000
26 -12.8376 2.00000
27 -12.5540 2.00000
28 -12.5085 2.00000
29 -12.0825 2.00000
30 -11.9025 2.00000
31 -11.7427 2.00000
32 -11.7181 2.00000
33 -11.6911 2.00000
34 -11.5994 2.00000
35 -11.1280 2.00000
36 -11.0227 2.00000
37 -10.5493 2.00000
38 -10.3789 2.00000
39 -10.2259 2.00000
40 -10.1383 2.00000
41 -10.0671 2.00000
42 -9.9463 2.00000
43 -9.9072 2.00000
44 -9.7663 2.00000
45 -9.6101 2.00000
46 -9.5593 2.00000
47 -9.4994 2.00000
48 -9.4714 2.00000
49 -9.3688 2.00000
50 -9.2834 2.00000
51 -9.2774 2.00000
52 -9.1537 2.00000
53 -9.1445 2.00000
54 -8.9125 2.00000
55 -8.8400 2.00000
56 -8.8150 2.00000
57 -8.7727 2.00000
58 -8.6564 2.00000
59 -8.4791 2.00000
60 -8.3566 2.00000
61 -8.2857 2.00000
62 -8.1626 2.00000
63 -8.0188 2.00000
64 -7.9753 2.00000
65 -7.9571 2.00000
66 -7.8996 2.00000
67 -7.8605 2.00000
68 -7.7608 2.00000
69 -7.4865 2.00000
70 -7.4724 2.00000
71 -7.3316 2.00000
72 -7.3106 2.00000
73 -7.0983 2.00000
74 -7.0232 2.00000
75 -6.9319 2.00000
76 -6.7981 2.00000
77 -6.7407 2.00000
78 -6.7156 2.00000
79 -6.6096 2.00000
80 -6.6063 2.00000
81 -6.1978 2.00000
82 -6.1734 2.00000
83 -6.1398 2.00000
84 -6.1147 2.00000
85 -5.7001 2.00000
86 -5.5842 2.00000
87 -5.5325 2.00000
88 -5.1365 2.00000
89 -4.9438 2.00010
90 -4.5273 2.05542
91 -4.5115 2.03781
92 -4.4582 1.90667
93 -3.4221 -0.00000
94 -3.1960 -0.00000
95 -2.8641 -0.00000
96 -2.2366 -0.00000
97 -1.8391 -0.00000
98 -1.1658 -0.00000
99 -1.1171 -0.00000
100 -0.8609 -0.00000
101 -0.7235 -0.00000
102 -0.7041 -0.00000
103 -0.3347 -0.00000
104 -0.3254 -0.00000
105 -0.1792 -0.00000
106 -0.1522 -0.00000
107 -0.0964 -0.00000
108 0.0623 -0.00000
109 0.1019 -0.00000
110 0.1731 -0.00000
111 0.2419 -0.00000
112 0.2848 -0.00000
113 0.3459 -0.00000
114 0.3841 -0.00000
115 0.4161 -0.00000
116 0.4505 -0.00000
117 0.5182 -0.00000
118 0.5780 -0.00000
119 0.6033 -0.00000
120 0.6586 -0.00000
121 0.6986 -0.00000
122 0.7332 -0.00000
123 0.7774 -0.00000
124 0.7896 -0.00000
125 0.8277 -0.00000
126 0.8730 -0.00000
127 0.8908 -0.00000
128 0.9108 -0.00000
129 0.9309 -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 0.001 0.003 -0.000 -0.003 -0.010 0.001
13.541 18.006 0.001 0.004 -0.001 -0.004 -0.013 0.002
0.001 0.001 -4.318 0.002 -0.003 8.448 -0.003 0.006
0.003 0.004 0.002 -4.315 0.001 -0.003 8.443 -0.001
-0.000 -0.001 -0.003 0.001 -4.311 0.006 -0.001 8.435
-0.003 -0.004 8.448 -0.003 0.006 -18.664 0.005 -0.011
-0.010 -0.013 -0.003 8.443 -0.001 0.005 -18.656 0.003
0.001 0.002 0.006 -0.001 8.435 -0.011 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.409 -3.164 0.075 0.180 -0.003 0.011 0.029 0.000
-3.164 1.378 -0.055 -0.147 0.006 -0.006 -0.016 -0.000
0.075 -0.055 1.594 -0.004 -0.008 0.139 -0.004 0.006
0.180 -0.147 -0.004 1.598 0.014 -0.004 0.133 -0.000
-0.003 0.006 -0.008 0.014 1.639 0.006 -0.000 0.128
0.011 -0.006 0.139 -0.004 0.006 0.012 -0.001 0.001
0.029 -0.016 -0.004 0.133 -0.000 -0.001 0.011 -0.000
0.000 -0.000 0.006 -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 3826.44159 4216.58611 6419.55049 508.77405 -551.25893 1172.12076
Hartree 5898.36625 6397.63958 8519.91353 434.55140 -518.19486 1125.40940
E(xc) -712.89704 -713.33788 -711.90119 -0.24317 -0.64042 -0.47342
Local -11713.69990-12615.10131-16890.17976 -944.02029 1046.07035 -2304.66391
n-local -45.86076 -43.53306 -45.77368 3.59354 5.90254 2.55117
augment 8.98312 9.52906 7.62627 -0.57091 1.11063 -0.28144
Kinetic 2705.87162 2715.51786 2650.30779 5.82691 16.00007 11.17736
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0323622 -19.9368909 -37.6938011 7.9115267 -1.0106258 5.8399126
in kB -3.5661552 -3.5491594 -6.7102393 1.4084076 -0.1799113 1.0396195
external PRESSURE = -4.6085180 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 -.313E+02 -.111E+03 -.116E+03 0.303E+02 0.108E+03 -.307E+00 0.853E+00 0.331E+01 -.175E-04 -.166E-04 0.486E-04
0.680E+02 0.192E+03 0.195E+02 -.676E+02 -.189E+03 -.190E+02 -.400E+00 -.311E+01 -.378E+00 0.131E-04 -.575E-04 0.112E-04
0.164E+03 0.116E+03 0.279E+02 -.162E+03 -.113E+03 -.276E+02 -.190E+01 -.259E+01 -.269E+00 -.120E-04 0.123E-07 -.144E-04
-.200E+03 -.380E+02 -.514E+02 0.203E+03 0.438E+02 0.519E+02 -.172E+01 -.168E+01 -.314E+00 -.805E-04 -.137E-06 0.660E-04
0.907E+01 -.312E+02 -.167E+03 -.261E+01 0.322E+02 0.163E+03 -.775E+01 -.199E+01 0.291E+01 0.868E-04 0.787E-04 -.124E-03
0.596E+02 -.132E+03 -.530E+02 -.585E+02 0.130E+03 0.522E+02 -.750E+00 0.183E+01 0.859E+00 0.848E-04 -.150E-03 0.675E-04
0.102E+03 0.696E+02 -.684E+01 -.105E+03 -.709E+02 0.542E+01 0.281E+01 0.986E+00 0.826E+00 -.706E-04 -.976E-04 0.140E-03
0.129E+03 0.267E+02 -.114E+02 -.129E+03 -.292E+02 0.139E+02 0.108E+00 0.217E+01 -.225E+01 -.997E-04 0.321E-04 0.648E-04
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-.717E+02 0.683E+02 0.113E+03 0.750E+02 -.666E+02 -.114E+03 0.831E+00 0.392E+00 0.358E+01 0.140E-03 -.131E-03 0.182E-03
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-.690E+02 -.789E+01 -.145E+02 0.771E+02 0.143E+02 0.129E+02 -.164E+02 -.144E+02 -.197E+00 0.261E-04 0.122E-03 0.127E-03
-.245E+02 -.806E+02 -.389E+02 0.252E+02 0.833E+02 0.394E+02 -.369E+00 -.297E+01 -.929E+00 0.758E-04 -.831E-04 0.137E-03
-.171E+03 0.105E+03 0.572E+02 0.176E+03 -.108E+03 -.601E+02 -.483E+01 0.218E+01 0.101E+01 0.373E-04 0.110E-04 0.229E-04
0.422E+02 0.102E+03 0.930E+02 -.447E+02 -.101E+03 -.938E+02 0.172E+01 -.257E+01 -.135E+01 0.215E-04 0.271E-04 0.430E-04
0.778E+02 0.109E+03 -.733E+02 -.788E+02 -.109E+03 0.784E+02 -.156E+01 -.163E+01 -.880E+01 0.849E-04 0.455E-04 -.223E-04
-.280E+02 -.993E+01 0.282E+03 0.617E+02 0.155E+00 -.296E+03 -.344E+02 0.100E+02 0.137E+02 -.330E-03 -.146E-03 -.336E-04
0.104E+03 -.791E+02 -.163E+03 -.113E+03 0.799E+02 0.183E+03 0.910E+01 -.102E+00 -.204E+02 -.445E-04 -.107E-03 0.247E-03
0.862E+02 -.132E+03 0.244E+03 -.518E+02 0.129E+03 -.243E+03 -.349E+02 0.412E+01 -.237E+01 -.201E-04 -.604E-04 -.685E-04
0.257E+03 -.227E+03 -.651E+02 -.243E+03 0.260E+03 0.601E+02 -.154E+02 -.334E+02 0.526E+01 0.488E-04 0.840E-04 0.695E-04
0.921E+02 -.218E+02 0.152E+03 -.116E+03 0.754E+01 -.144E+03 0.288E+02 0.164E+02 -.892E+01 0.117E-03 0.625E-05 0.163E-03
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-.565E+02 -.844E+02 0.256E+03 0.438E+02 0.491E+02 -.259E+03 0.130E+02 0.353E+02 0.474E+01 0.130E-03 -.429E-04 0.109E-03
-.289E+03 -.209E+03 0.721E+01 0.316E+03 0.201E+03 -.352E+02 -.271E+02 0.750E+01 0.275E+02 -.367E-04 -.264E-03 0.113E-04
-.629E+02 0.708E+02 -.368E+02 0.626E+02 -.722E+02 0.394E+02 0.154E+01 0.287E+01 -.574E+01 0.117E-03 -.906E-04 0.158E-03
0.810E+02 0.414E+02 -.208E+03 -.805E+02 -.590E+02 0.215E+03 0.800E-01 0.174E+02 -.715E+01 0.280E-04 0.221E-04 -.168E-04
-.638E+02 -.154E+03 0.198E+03 0.682E+02 0.156E+03 -.211E+03 -.730E+01 -.211E+01 0.179E+02 0.579E-04 0.274E-04 -.424E-04
-.328E+02 0.993E+02 0.647E+01 0.306E+02 -.974E+02 -.403E+01 0.332E+01 0.380E-01 0.117E+01 0.264E-04 0.737E-04 0.290E-04
-.847E+02 0.909E+02 -.199E+03 0.797E+02 -.938E+02 0.200E+03 0.832E+01 0.320E+01 0.147E+01 0.494E-04 0.440E-04 -.157E-03
-.642E+02 0.177E+03 0.107E+03 0.467E+02 -.179E+03 -.116E+03 0.166E+02 0.284E+01 0.867E+01 -.221E-05 0.127E-03 0.883E-04
0.465E+02 0.289E+02 -.737E+02 -.481E+02 -.316E+02 0.780E+02 0.152E+01 0.276E+01 -.423E+01 -.807E-05 -.145E-05 0.251E-04
0.118E+02 -.750E+02 -.438E+02 -.105E+02 0.798E+02 0.455E+02 -.141E+01 -.479E+01 -.175E+01 -.745E-05 0.706E-05 0.228E-04
0.468E+02 -.542E+02 0.772E+02 -.516E+02 0.580E+02 -.804E+02 0.532E+01 -.416E+01 0.352E+01 -.801E-04 0.290E-04 -.455E-04
0.293E+02 0.659E+02 -.501E+02 -.301E+02 -.683E+02 0.551E+02 0.777E+00 0.250E+01 -.478E+01 0.884E-05 -.917E-05 0.161E-05
-.326E+02 0.640E+02 0.321E+02 0.372E+02 -.659E+02 -.341E+02 -.460E+01 0.201E+01 0.192E+01 0.157E-05 -.229E-04 0.440E-05
0.527E+02 0.602E+02 0.411E+02 -.565E+02 -.619E+02 -.444E+02 0.387E+01 0.165E+01 0.331E+01 0.340E-05 -.167E-04 -.773E-05
0.741E+02 0.142E+02 0.474E+02 -.780E+02 -.137E+02 -.510E+02 0.386E+01 -.609E+00 0.364E+01 -.257E-05 -.528E-05 -.514E-05
0.595E+02 0.404E+02 -.477E+02 -.617E+02 -.420E+02 0.520E+02 0.228E+01 0.166E+01 -.447E+01 -.786E-05 0.194E-05 0.287E-05
0.631E+01 0.691E+02 0.272E+02 -.318E+01 -.730E+02 -.289E+02 -.317E+01 0.402E+01 0.167E+01 -.616E-05 0.532E-06 -.851E-05
0.687E+02 -.546E+02 0.933E+02 -.725E+02 0.575E+02 -.980E+02 0.442E+01 -.323E+01 0.537E+01 -.263E-04 0.766E-05 -.442E-04
0.115E+03 0.262E+01 -.434E+02 -.122E+03 -.445E+01 0.462E+02 0.711E+01 0.197E+01 -.305E+01 0.492E-04 0.260E-04 -.326E-05
-.231E+02 -.157E+02 -.655E+00 0.265E+02 0.162E+02 -.407E+01 -.854E+00 0.389E+00 -.209E+00 0.195E-04 -.670E-04 0.156E-03
-.289E+01 -.594E+02 -.366E+02 0.333E+01 0.615E+02 0.381E+02 -.225E+00 -.227E+01 -.204E+01 0.114E-04 -.163E-05 0.430E-04
-.983E+01 0.183E+01 -.387E+01 0.899E+01 -.221E+01 0.271E+01 -.657E+00 -.162E+00 -.595E+00 0.190E-04 -.950E-05 0.143E-04
-.111E+02 0.309E+02 0.385E+02 0.110E+02 -.316E+02 -.389E+02 -.112E+01 0.139E+01 0.157E+01 0.227E-04 -.192E-04 0.319E-04
0.261E+02 0.607E+02 -.645E+01 -.277E+02 -.627E+02 0.577E+01 0.177E+01 0.200E+01 0.127E+01 0.149E-04 0.338E-06 -.432E-05
-.195E+02 0.363E+02 -.298E+02 0.216E+02 -.373E+02 0.307E+02 -.260E+01 0.121E+01 -.927E+00 0.142E-04 0.917E-05 -.219E-04
0.830E+02 -.243E+02 -.231E+02 -.903E+02 0.272E+02 0.214E+02 0.670E+01 -.278E+01 0.168E+01 0.103E-04 0.145E-05 0.901E-05
-.226E+02 -.487E+02 -.731E+02 0.263E+02 0.535E+02 0.776E+02 -.349E+01 -.474E+01 -.430E+01 -.321E-05 -.265E-06 -.147E-04
-.165E+02 -.227E+02 0.170E+02 0.155E+02 0.213E+02 -.171E+02 -.583E+00 -.699E+00 -.885E-02 0.581E-04 -.179E-04 0.431E-04
0.177E+02 -.646E+02 0.310E+01 -.172E+02 0.653E+02 -.576E+01 0.102E+01 -.594E+00 -.303E+00 -.765E-04 0.389E-04 0.890E-04
-.191E+02 -.222E+02 -.624E+02 0.195E+02 0.235E+02 0.661E+02 0.148E+01 -.373E+00 -.303E+01 -.204E-04 -.118E-04 -.103E-04
-.987E+02 0.709E+01 -.526E+01 0.104E+03 -.747E+01 0.508E+01 -.550E+01 0.922E+00 0.339E+00 -.506E-04 0.715E-05 -.358E-05
-.263E+02 -.244E+02 0.847E+02 0.261E+02 0.246E+02 -.846E+02 -.205E+01 -.209E+01 0.331E+01 0.139E-04 -.896E-05 0.312E-04
0.516E+01 -.204E+02 -.684E+02 -.560E+01 0.205E+02 0.689E+02 0.815E+00 -.926E+00 -.363E+01 0.200E-04 0.675E-05 -.708E-04
-.390E+02 0.657E+01 -.459E+02 0.381E+02 -.511E+01 0.462E+02 -.201E+00 0.289E+00 0.927E-01 -.159E-04 0.344E-04 -.149E-04
0.360E+02 -.157E+02 -.174E+02 -.348E+02 0.154E+02 0.188E+02 0.634E+00 -.432E-01 0.502E+00 0.494E-04 0.403E-05 0.225E-04
0.138E+02 -.795E+02 0.152E+02 -.138E+02 0.840E+02 -.173E+02 0.293E+00 -.476E+01 0.210E+01 0.165E-04 -.556E-04 0.256E-04
0.700E+01 -.364E+02 -.699E+02 -.679E+01 0.370E+02 0.750E+02 -.103E+00 -.703E+00 -.528E+01 0.190E-04 -.326E-04 0.125E-05
0.643E+02 -.115E+02 0.194E+01 -.688E+02 0.911E+01 -.309E+01 0.490E+01 0.211E+01 0.109E+01 0.393E-04 -.212E-04 0.200E-04
-.294E+02 -.843E+02 0.913E+02 0.312E+02 0.909E+02 -.972E+02 -.175E+01 -.624E+01 0.550E+01 0.240E-04 0.744E-05 -.779E-05
-.321E+02 -.838E+02 -.801E+02 0.321E+02 0.894E+02 0.872E+02 0.681E-01 -.519E+01 -.681E+01 -.942E-05 -.665E-04 -.209E-04
-.413E+02 0.118E+02 0.534E+02 0.418E+02 -.120E+02 -.553E+02 -.417E+00 0.108E-01 0.273E+01 0.134E-04 0.994E-05 0.166E-04
-.714E+02 0.300E+02 -.164E+02 0.743E+02 -.314E+02 0.184E+02 -.262E+01 0.719E+00 -.176E+01 0.135E-05 0.769E-05 -.382E-05
0.350E+02 0.435E+02 0.262E+00 -.376E+02 -.448E+02 0.724E+00 0.262E+01 0.129E+01 -.937E+00 0.489E-05 0.159E-04 0.897E-05
0.496E+01 -.213E+01 0.517E+02 -.550E+01 0.376E+01 -.540E+02 0.570E+00 -.179E+01 0.237E+01 0.735E-05 0.612E-05 0.288E-04
0.314E+02 -.750E+01 -.277E+02 -.334E+02 0.924E+01 0.279E+02 0.223E+01 -.196E+01 -.504E+00 0.175E-04 0.763E-05 -.243E-04
0.161E+02 0.566E+02 -.231E+02 -.169E+02 -.588E+02 0.233E+02 0.110E+01 0.265E+01 -.182E+00 0.163E-04 0.787E-05 -.145E-04
-.181E+02 -.521E+02 -.624E+02 0.187E+02 0.588E+02 0.649E+02 -.580E+00 -.671E+01 -.248E+01 0.115E-04 -.125E-04 -.487E-04
-.733E+02 0.565E+02 -.519E+02 0.776E+02 -.596E+02 0.537E+02 -.512E+01 0.364E+01 -.227E+01 -.190E-04 0.191E-04 -.371E-04
-.720E+02 0.701E+01 0.628E+02 0.777E+02 -.500E+01 -.675E+02 -.535E+01 -.202E+01 0.454E+01 -.112E-04 0.169E-04 0.320E-04
-.358E+02 0.830E+02 -.332E+02 0.381E+02 -.891E+02 0.381E+02 -.206E+01 0.555E+01 -.458E+01 -.556E-05 0.501E-04 0.238E-05
-----------------------------------------------------------------------------------------------
0.586E+02 -.239E+02 -.158E+02 0.341E-12 0.171E-12 -.277E-12 -.586E+02 0.239E+02 0.158E+02 0.663E-03 -.593E-03 0.193E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77219 10.51532 5.14073 0.065347 -0.115673 0.055034
8.35468 7.88609 4.45746 0.027646 -0.031718 0.078559
4.45356 9.08096 3.68147 -0.083786 -0.113422 -0.056903
19.86519 13.00625 7.02650 1.682090 4.103785 0.182497
17.98062 12.00638 8.79858 -1.288419 -1.060979 -1.118378
17.54143 15.53932 7.02481 0.306793 -0.143227 0.051814
8.35464 9.75615 4.51834 -0.315165 -0.314526 -0.589029
5.38635 10.67908 3.93758 0.012283 -0.283419 0.269854
11.04367 10.75873 5.61150 -1.549729 -2.206831 4.101155
12.88866 9.05795 4.65149 4.159190 2.070951 3.149076
11.47136 8.30932 7.61659 -0.048193 -0.939041 -0.041181
18.80746 11.79418 6.80669 -8.342984 -7.973210 -1.778068
19.09163 14.64773 6.30365 0.331630 -0.320947 -0.419749
18.82207 8.43808 6.31181 -0.380548 -0.281000 -1.888521
16.82562 6.45785 5.22515 -0.749588 -1.219674 -2.127689
16.68991 7.36350 8.21113 -2.600786 -1.189617 -3.680435
8.74144 10.28166 2.99748 -0.759663 0.248489 -0.101573
9.46065 10.30342 5.61323 0.323060 0.723775 -0.203774
6.11667 11.26890 2.56418 -0.584993 0.437204 -0.954077
4.32214 11.83754 4.42437 -0.945571 0.328778 0.290425
17.31421 11.88115 5.27397 4.563786 2.176501 -0.661754
18.84599 10.04298 6.66154 0.182690 2.871487 0.421882
18.83257 14.34030 4.66677 0.283419 0.024818 0.798549
20.43644 15.61223 6.49858 -0.242433 0.162582 -0.526398
11.76241 9.24422 6.18907 1.246265 1.449995 -3.157710
10.63753 9.11219 8.91504 0.582934 -0.230577 -0.470138
11.44833 11.61467 3.19059 -2.901346 0.113135 5.439266
17.37903 7.42084 6.46912 1.123893 1.884124 3.612842
17.78385 7.73676 9.33242 3.383624 0.257070 2.959264
17.79347 5.13604 4.54986 -0.797890 1.113646 0.209565
6.44930 9.93439 6.01967 -0.088005 0.056898 0.058381
7.06601 11.51911 5.49708 -0.130327 -0.030253 -0.007254
8.03051 10.82459 2.56229 0.469222 -0.373549 0.305758
8.18968 7.39601 5.42419 -0.050321 0.043818 0.169889
9.30152 7.48587 4.06189 -0.014422 0.116426 -0.067436
7.55209 7.56005 3.77917 0.001914 -0.041297 -0.060387
3.65655 9.21625 2.93152 0.022330 -0.080918 0.017486
3.97802 8.74831 4.62319 0.061233 0.062640 -0.115173
5.10878 8.26340 3.34153 -0.036915 0.045703 -0.022623
5.52214 11.67694 1.88261 0.617165 -0.386371 0.657732
3.45660 11.56509 4.79417 0.497973 0.143874 -0.227049
11.50561 11.11221 4.30126 2.631058 0.884823 -4.938891
11.17207 11.89440 6.60173 0.217091 -0.159323 -0.579550
14.52164 9.14605 6.03466 -1.501560 -0.542385 -1.754744
13.53749 8.02525 3.56826 -1.191788 0.651090 1.171865
10.55134 7.26516 7.02214 0.106662 -0.017192 0.591581
12.77372 7.70688 8.11021 -0.404160 0.276386 -0.054356
9.73737 9.49791 8.67944 -0.625809 0.124564 -0.085078
11.12707 9.78234 9.49858 0.253364 0.038447 0.153364
14.03009 10.92706 4.56642 -1.651734 -2.107847 -0.048788
10.28613 12.01954 4.24893 1.580256 0.134658 -2.959867
19.16241 12.87457 8.03718 1.837526 0.983382 0.708129
20.93925 12.83849 6.96429 0.172448 0.542276 0.153532
17.87696 12.42230 4.43283 -2.177082 -1.854752 3.429846
17.69935 12.31944 9.96750 0.372575 -0.794182 -3.062581
19.05264 9.94381 8.65736 -1.072117 1.742524 0.367918
16.45337 12.09917 7.56921 1.858942 -0.376361 1.968580
17.50703 16.55363 6.56853 0.245733 -0.256707 0.057169
17.58449 15.68521 8.12067 0.102601 -0.072542 -0.154087
16.55310 15.09985 6.79993 0.366220 -0.300462 -0.060253
19.03460 15.06449 4.06506 0.056890 0.353119 -0.317691
20.40199 16.18631 7.26810 0.089797 0.452745 0.345851
19.08105 8.37920 4.78498 0.069714 -0.151999 0.768018
19.98744 8.05179 7.10641 0.262894 -0.677392 0.239005
15.56469 5.82320 5.70778 0.003910 -0.052763 0.048629
16.55612 7.32891 4.03237 0.034265 -0.151904 0.036121
15.57633 8.35948 8.45667 0.286033 -0.225262 -0.358914
16.13404 5.94037 8.32011 0.300559 0.531291 0.052242
17.86886 8.69158 9.68471 -0.051054 0.035124 0.005811
18.58538 7.16696 9.67657 -0.797421 0.473432 -0.477034
18.54889 5.41744 3.93867 0.305822 -0.005011 -0.183676
18.08481 4.40323 5.16951 0.284962 -0.577224 0.384118
-----------------------------------------------------------------------------------
total drift: -0.025613 -0.019007 0.010473
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -355.0294428582 eV
energy without entropy= -355.0671463675 energy(sigma->0) = -355.04201069
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.507 0.013 2.193
2 0.672 1.505 0.017 2.194
3 0.671 1.503 0.017 2.191
4 0.690 1.516 0.015 2.221
5 0.733 1.082 0.004 1.819
6 0.668 1.476 0.016 2.160
7 0.671 0.972 0.336 1.979
8 0.674 0.981 0.336 1.991
9 0.680 0.913 0.286 1.879
10 0.696 0.735 0.074 1.505
11 0.680 0.963 0.230 1.874
12 0.690 0.799 0.262 1.751
13 0.663 0.905 0.295 1.863
14 0.670 0.937 0.265 1.871
15 0.681 0.996 0.252 1.929
16 0.683 0.986 0.244 1.913
17 1.247 2.937 0.010 4.194
18 1.247 2.959 0.006 4.211
19 1.243 2.942 0.010 4.195
20 1.244 2.948 0.010 4.203
21 1.282 2.709 0.005 3.996
22 1.239 2.928 0.004 4.171
23 1.246 2.941 0.011 4.198
24 1.248 2.946 0.011 4.205
25 0.985 2.117 0.006 3.108
26 0.970 2.223 0.015 3.209
27 1.121 1.672 0.006 2.799
28 0.978 2.174 0.006 3.157
29 0.967 2.271 0.013 3.251
30 0.971 2.218 0.015 3.205
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.144 0.005 0.000 0.150
34 0.163 0.002 0.000 0.165
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 0.160 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.148 0.005 0.000 0.153
41 0.151 0.005 0.000 0.157
42 0.159 0.003 0.000 0.162
43 0.145 0.001 0.000 0.145
44 0.112 0.000 0.000 0.112
45 0.125 0.000 0.000 0.126
46 0.150 0.001 0.000 0.151
47 0.147 0.001 0.000 0.147
48 0.164 0.004 0.000 0.168
49 0.162 0.004 0.000 0.166
50 0.100 0.000 0.000 0.100
51 0.109 0.001 0.000 0.110
52 0.133 0.003 0.000 0.136
53 0.156 0.002 0.000 0.159
54 0.120 0.003 0.000 0.122
55 0.130 0.001 0.000 0.132
56 0.098 0.000 0.000 0.098
57 0.099 0.000 0.000 0.100
58 0.159 0.002 0.000 0.161
59 0.160 0.002 0.000 0.163
60 0.159 0.002 0.000 0.161
61 0.156 0.006 0.000 0.163
62 0.158 0.006 0.000 0.164
63 0.146 0.001 0.000 0.147
64 0.155 0.001 0.000 0.156
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.151
67 0.148 0.001 0.000 0.149
68 0.147 0.001 0.000 0.148
69 0.157 0.004 0.000 0.161
70 0.154 0.004 0.000 0.157
71 0.163 0.004 0.000 0.168
72 0.166 0.004 0.000 0.171
--------------------------------------------------
tot 33.05 53.85 2.80 89.70
total amount of memory used by VASP MPI-rank0 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. 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): 708.457
User time (sec): 629.941
System time (sec): 78.515
Elapsed time (sec): 709.971
Maximum memory used (kb): 1304660.
Average memory used (kb): N/A
Minor page faults: 393167
Major page faults: 0
Voluntary context switches: 12642