./iterations/neb0_image07_iter38_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:22:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.369 0.576 0.412- 31 1.10 32 1.11 8 1.86 7 1.87
2 0.365 0.464 0.557- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.458 0.502 0.393- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.623 0.617 0.351- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.590 0.522 0.504- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.634 0.722 0.505- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.346 0.550 0.523- 18 1.65 17 1.66 1 1.87 2 1.87
8 0.431 0.585 0.408- 20 1.67 19 1.69 1 1.86 3 1.87
9 0.241 0.553 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.199 0.466 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.222 0.407 0.516- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.580 0.555 0.389- 22 1.64 21 1.66 5 1.86 4 1.88
13 0.617 0.705 0.388- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.572 0.430 0.250- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.639 0.326 0.317- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.360 0.606 0.599- 33 0.98 7 1.66
18 0.292 0.548 0.515- 9 1.64 7 1.65
19 0.444 0.621 0.506- 40 0.97 8 1.69
20 0.443 0.638 0.325- 41 0.97 8 1.67
21 0.533 0.599 0.384- 54 1.00 12 1.66
22 0.579 0.491 0.321- 12 1.64 14 1.64
23 0.562 0.721 0.376- 61 0.97 13 1.68
24 0.643 0.755 0.317- 62 0.97 13 1.66
25 0.222 0.474 0.591- 9 1.75 10 1.75 11 1.76
26 0.216 0.428 0.405- 48 1.02 49 1.02 11 1.72
27 0.149 0.505 0.718- 50 1.02 51 1.02 10 1.73
28 0.585 0.351 0.292- 14 1.73 16 1.75 15 1.77
29 0.680 0.372 0.266- 69 1.02 70 1.02 16 1.72
30 0.517 0.252 0.228- 72 1.02 71 1.02 15 1.72
31 0.360 0.541 0.359- 1 1.10
32 0.354 0.625 0.395- 1 1.11
33 0.390 0.625 0.589- 17 0.98
34 0.357 0.426 0.508- 2 1.10
35 0.350 0.451 0.621- 2 1.10
36 0.402 0.463 0.567- 2 1.10
37 0.494 0.509 0.391- 3 1.09
38 0.448 0.478 0.330- 3 1.10
39 0.451 0.467 0.447- 3 1.10
40 0.475 0.634 0.513- 19 0.97
41 0.474 0.637 0.307- 20 0.97
42 0.239 0.597 0.637- 9 1.49
43 0.212 0.581 0.485- 9 1.49
44 0.192 0.393 0.712- 10 1.49
45 0.231 0.495 0.764- 10 1.49
46 0.265 0.370 0.521- 11 1.49
47 0.184 0.362 0.542- 11 1.49
48 0.243 0.443 0.369- 26 1.02
49 0.188 0.452 0.383- 26 1.02
50 0.148 0.555 0.733- 27 1.02
51 0.121 0.491 0.685- 27 1.02
52 0.657 0.600 0.368- 4 1.10
53 0.621 0.617 0.278- 4 1.10
54 0.538 0.648 0.380- 21 1.00
55 0.621 0.495 0.508- 5 1.10
56 0.563 0.487 0.522- 5 1.10
57 0.590 0.562 0.553- 5 1.10
58 0.628 0.775 0.523- 6 1.10
59 0.669 0.710 0.515- 6 1.10
60 0.614 0.691 0.553- 6 1.10
61 0.550 0.767 0.373- 23 0.97
62 0.661 0.791 0.343- 24 0.97
63 0.525 0.427 0.220- 14 1.49
64 0.601 0.445 0.172- 14 1.49
65 0.561 0.244 0.376- 15 1.49
66 0.504 0.333 0.359- 15 1.49
67 0.649 0.332 0.415- 16 1.50
68 0.643 0.254 0.289- 16 1.49
69 0.694 0.412 0.296- 29 1.02
70 0.683 0.375 0.198- 29 1.02
71 0.495 0.275 0.187- 30 1.02
72 0.535 0.216 0.194- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.369066440 0.576455720 0.412087610
0.365345890 0.464471550 0.557096090
0.458351120 0.501852320 0.392967740
0.623486730 0.616660740 0.351118290
0.589528600 0.522011710 0.503606340
0.633641970 0.721936140 0.505395100
0.346238690 0.549699550 0.522537200
0.430801330 0.584988210 0.407552220
0.240985160 0.552813450 0.556658920
0.199104620 0.466154290 0.698167420
0.222040040 0.406778460 0.515582520
0.580182150 0.555312760 0.389058370
0.616592980 0.705172390 0.387705950
0.572298550 0.429652970 0.249503440
0.541079460 0.294728470 0.315175580
0.639241040 0.325658950 0.316938980
0.359703030 0.606373630 0.598632670
0.291524810 0.548125380 0.515382880
0.443949620 0.620841500 0.506198010
0.442600510 0.637736750 0.324932850
0.532912870 0.598604270 0.384087710
0.578617790 0.490970700 0.321356940
0.561777500 0.721423700 0.376453260
0.643467430 0.755056930 0.317460250
0.221518420 0.474473590 0.590701280
0.215948290 0.427988310 0.405133520
0.148632670 0.505085700 0.718422160
0.584732240 0.351394650 0.292119420
0.680323830 0.371800220 0.265803910
0.517307160 0.251595030 0.228157790
0.359565840 0.540558420 0.359412160
0.353897800 0.625103530 0.394661440
0.389548400 0.624730980 0.588500050
0.356735900 0.425850900 0.507687790
0.349638800 0.450607180 0.620718490
0.401639160 0.463269360 0.567105540
0.494274950 0.509135000 0.390505890
0.448469180 0.477778270 0.330090320
0.451005980 0.466659700 0.447114550
0.474979830 0.634127040 0.512647190
0.473835430 0.636724070 0.307153590
0.239435050 0.596824390 0.636877350
0.212197530 0.580703220 0.484978600
0.192429100 0.393125410 0.712451380
0.230621800 0.495384510 0.764168300
0.265272400 0.370188150 0.521440660
0.184401080 0.362273870 0.542196570
0.242969150 0.442667770 0.369150730
0.187956200 0.451508520 0.383027040
0.147840690 0.554732980 0.733291990
0.120595260 0.491325070 0.684793990
0.657378700 0.599677250 0.368144090
0.621429640 0.617196780 0.277598580
0.538454920 0.647653370 0.379679370
0.621264110 0.494709010 0.508250670
0.562884660 0.487031690 0.522494850
0.590051090 0.562304230 0.553447310
0.628221730 0.774703930 0.523446460
0.669172610 0.710422950 0.514842310
0.614488530 0.691246990 0.552806020
0.550178700 0.766572490 0.373142580
0.661253830 0.790666170 0.342876130
0.524706460 0.427259150 0.220444440
0.601435080 0.445119460 0.171546400
0.561022170 0.243940260 0.376456170
0.504247200 0.332673710 0.358512380
0.648626170 0.331672700 0.414502690
0.643143490 0.254201530 0.288827920
0.693711560 0.412488170 0.296158330
0.683324640 0.374742600 0.198438500
0.494950990 0.274557360 0.187472420
0.534665590 0.216000090 0.194496000
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)
0.36906644 0.57645572 0.41208761
0.36534589 0.46447155 0.55709609
0.45835112 0.50185232 0.39296774
0.62348673 0.61666074 0.35111829
0.58952860 0.52201171 0.50360634
0.63364197 0.72193614 0.50539510
0.34623869 0.54969955 0.52253720
0.43080133 0.58498821 0.40755222
0.24098516 0.55281345 0.55665892
0.19910462 0.46615429 0.69816742
0.22204004 0.40677846 0.51558252
0.58018215 0.55531276 0.38905837
0.61659298 0.70517239 0.38770595
0.57229855 0.42965297 0.24950344
0.54107946 0.29472847 0.31517558
0.63924104 0.32565895 0.31693898
0.35970303 0.60637363 0.59863267
0.29152481 0.54812538 0.51538288
0.44394962 0.62084150 0.50619801
0.44260051 0.63773675 0.32493285
0.53291287 0.59860427 0.38408771
0.57861779 0.49097070 0.32135694
0.56177750 0.72142370 0.37645326
0.64346743 0.75505693 0.31746025
0.22151842 0.47447359 0.59070128
0.21594829 0.42798831 0.40513352
0.14863267 0.50508570 0.71842216
0.58473224 0.35139465 0.29211942
0.68032383 0.37180022 0.26580391
0.51730716 0.25159503 0.22815779
0.35956584 0.54055842 0.35941216
0.35389780 0.62510353 0.39466144
0.38954840 0.62473098 0.58850005
0.35673590 0.42585090 0.50768779
0.34963880 0.45060718 0.62071849
0.40163916 0.46326936 0.56710554
0.49427495 0.50913500 0.39050589
0.44846918 0.47777827 0.33009032
0.45100598 0.46665970 0.44711455
0.47497983 0.63412704 0.51264719
0.47383543 0.63672407 0.30715359
0.23943505 0.59682439 0.63687735
0.21219753 0.58070322 0.48497860
0.19242910 0.39312541 0.71245138
0.23062180 0.49538451 0.76416830
0.26527240 0.37018815 0.52144066
0.18440108 0.36227387 0.54219657
0.24296915 0.44266777 0.36915073
0.18795620 0.45150852 0.38302704
0.14784069 0.55473298 0.73329199
0.12059526 0.49132507 0.68479399
0.65737870 0.59967725 0.36814409
0.62142964 0.61719678 0.27759858
0.53845492 0.64765337 0.37967937
0.62126411 0.49470901 0.50825067
0.56288466 0.48703169 0.52249485
0.59005109 0.56230423 0.55344731
0.62822173 0.77470393 0.52344646
0.66917261 0.71042295 0.51484231
0.61448853 0.69124699 0.55280602
0.55017870 0.76657249 0.37314258
0.66125383 0.79066617 0.34287613
0.52470646 0.42725915 0.22044444
0.60143508 0.44511946 0.17154640
0.56102217 0.24394026 0.37645617
0.50424720 0.33267371 0.35851238
0.64862617 0.33167270 0.41450269
0.64314349 0.25420153 0.28882792
0.69371156 0.41248817 0.29615833
0.68332464 0.37474260 0.19843850
0.49495099 0.27455736 0.18747242
0.53466559 0.21600009 0.19449600
position of ions in cartesian coordinates (Angst):
11.07199320 11.52911440 6.18131415
10.96037670 9.28943100 8.35644135
13.75053360 10.03704640 5.89451610
18.70460190 12.33321480 5.26677435
17.68585800 10.44023420 7.55409510
19.00925910 14.43872280 7.58092650
10.38716070 10.99399100 7.83805800
12.92403990 11.69976420 6.11328330
7.22955480 11.05626900 8.34988380
5.97313860 9.32308580 10.47251130
6.66120120 8.13556920 7.73373780
17.40546450 11.10625520 5.83587555
18.49778940 14.10344780 5.81558925
17.16895650 8.59305940 3.74255160
16.23238380 5.89456940 4.72763370
19.17723120 6.51317900 4.75408470
10.79109090 12.12747260 8.97949005
8.74574430 10.96250760 7.73074320
13.31848860 12.41683000 7.59297015
13.27801530 12.75473500 4.87399275
15.98738610 11.97208540 5.76131565
17.35853370 9.81941400 4.82035410
16.85332500 14.42847400 5.64679890
19.30402290 15.10113860 4.76190375
6.64555260 9.48947180 8.86051920
6.47844870 8.55976620 6.07700280
4.45898010 10.10171400 10.77633240
17.54196720 7.02789300 4.38179130
20.40971490 7.43600440 3.98705865
15.51921480 5.03190060 3.42236685
10.78697520 10.81116840 5.39118240
10.61693400 12.50207060 5.91992160
11.68645200 12.49461960 8.82750075
10.70207700 8.51701800 7.61531685
10.48916400 9.01214360 9.31077735
12.04917480 9.26538720 8.50658310
14.82824850 10.18270000 5.85758835
13.45407540 9.55556540 4.95135480
13.53017940 9.33319400 6.70671825
14.24939490 12.68254080 7.68970785
14.21506290 12.73448140 4.60730385
7.18305150 11.93648780 9.55316025
6.36592590 11.61406440 7.27467900
5.77287300 7.86250820 10.68677070
6.91865400 9.90769020 11.46252450
7.95817200 7.40376300 7.82160990
5.53203240 7.24547740 8.13294855
7.28907450 8.85335540 5.53726095
5.63868600 9.03017040 5.74540560
4.43522070 11.09465960 10.99937985
3.61785780 9.82650140 10.27190985
19.72136100 11.99354500 5.52216135
18.64288920 12.34393560 4.16397870
16.15364760 12.95306740 5.69519055
18.63792330 9.89418020 7.62376005
16.88653980 9.74063380 7.83742275
17.70153270 11.24608460 8.30170965
18.84665190 15.49407860 7.85169690
20.07517830 14.20845900 7.72263465
18.43465590 13.82493980 8.29209030
16.50536100 15.33144980 5.59713870
19.83761490 15.81332340 5.14314195
15.74119380 8.54518300 3.30666660
18.04305240 8.90238920 2.57319600
16.83066510 4.87880520 5.64684255
15.12741600 6.65347420 5.37768570
19.45878510 6.63345400 6.21754035
19.29430470 5.08403060 4.33241880
20.81134680 8.24976340 4.44237495
20.49973920 7.49485200 2.97657750
14.84852970 5.49114720 2.81208630
16.03996770 4.32000180 2.91744000
--------------------------------------------------------------------------------------------------------
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 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2396
Maximum index for augmentation-charges 4253 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1629577E+04 (-0.4227544E+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 = 16478.04541481
-Hartree energ DENC = -21993.47926071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37500312
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02305395
eigenvalues EBANDS = -925.23666832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1629.57749503 eV
energy without entropy = 1629.55444108 energy(sigma->0) = 1629.56981038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1326100E+04 (-0.1247768E+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 = 16478.04541481
-Hartree energ DENC = -21993.47926071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37500312
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06840908
eigenvalues EBANDS = -2251.24558962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.47711070 eV
energy without entropy = 303.54551978 energy(sigma->0) = 303.49991373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6586311E+03 (-0.6517726E+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 = 16478.04541481
-Hartree energ DENC = -21993.47926071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37500312
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01992417
eigenvalues EBANDS = -2909.96502353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.15398995 eV
energy without entropy = -355.17391412 energy(sigma->0) = -355.16063134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7783386E+02 (-0.7755047E+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 = 16478.04541481
-Hartree energ DENC = -21993.47926071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37500312
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03401962
eigenvalues EBANDS = -2987.81297719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.98784817 eV
energy without entropy = -433.02186779 energy(sigma->0) = -432.99918804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1771499E+01 (-0.1768205E+01)
number of electron 183.9999998 magnetization
augmentation part 8.2874486 magnetization
Broyden mixing:
rms(total) = 0.42581E+01 rms(broyden)= 0.42556E+01
rms(prec ) = 0.44175E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -21993.47926071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37500312
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03432438
eigenvalues EBANDS = -2989.58478140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.75934762 eV
energy without entropy = -434.79367200 energy(sigma->0) = -434.77078908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4579561E+02 (-0.1478198E+02)
number of electron 183.9999996 magnetization
augmentation part 6.4118287 magnetization
Broyden mixing:
rms(total) = 0.20781E+01 rms(broyden)= 0.20773E+01
rms(prec ) = 0.21160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
1.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22418.03041283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.58274219
PAW double counting = 10128.13917212 -9982.64733891
entropy T*S EENTRO = 0.04354936
eigenvalues EBANDS = -2539.33857209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96373975 eV
energy without entropy = -389.00728911 energy(sigma->0) = -388.97825620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3492179E+01 (-0.1262684E+01)
number of electron 183.9999994 magnetization
augmentation part 6.1139840 magnetization
Broyden mixing:
rms(total) = 0.10376E+01 rms(broyden)= 0.10374E+01
rms(prec ) = 0.10632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
1.2906 1.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22559.86095156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.81425329
PAW double counting = 15061.67455669 -14916.93606665
entropy T*S EENTRO = 0.05104917
eigenvalues EBANDS = -2401.50152248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.47156112 eV
energy without entropy = -385.52261030 energy(sigma->0) = -385.48857751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1415017E+01 (-0.3214867E+00)
number of electron 183.9999995 magnetization
augmentation part 6.2122000 magnetization
Broyden mixing:
rms(total) = 0.42929E+00 rms(broyden)= 0.42923E+00
rms(prec ) = 0.44820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
2.2561 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22630.92793777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.74224578
PAW double counting = 17272.92793222 -17128.40423241
entropy T*S EENTRO = 0.01761366
eigenvalues EBANDS = -2332.69928553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05654364 eV
energy without entropy = -384.07415730 energy(sigma->0) = -384.06241486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5778407E+00 (-0.6877463E-01)
number of electron 183.9999995 magnetization
augmentation part 6.1828168 magnetization
Broyden mixing:
rms(total) = 0.98286E-01 rms(broyden)= 0.98207E-01
rms(prec ) = 0.11860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
2.2861 1.0093 1.0093 1.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22712.56059605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87620446
PAW double counting = 18940.59029116 -18796.37676962
entropy T*S EENTRO = 0.02553885
eigenvalues EBANDS = -2254.32049214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47870292 eV
energy without entropy = -383.50424178 energy(sigma->0) = -383.48721587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.6018019E-01 (-0.1625173E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1707119 magnetization
Broyden mixing:
rms(total) = 0.77216E-01 rms(broyden)= 0.77120E-01
rms(prec ) = 0.93421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
2.2781 1.2906 0.9643 0.9643 0.7903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22734.81323047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48260003
PAW double counting = 19027.54649447 -18883.29410038
entropy T*S EENTRO = 0.02696046
eigenvalues EBANDS = -2232.65436726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41852273 eV
energy without entropy = -383.44548320 energy(sigma->0) = -383.42750955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1844522E-01 (-0.7958372E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1692366 magnetization
Broyden mixing:
rms(total) = 0.57370E-01 rms(broyden)= 0.57276E-01
rms(prec ) = 0.73641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
2.0209 2.0209 1.1254 1.1254 0.8693 0.5486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22744.55177899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65461706
PAW double counting = 19028.84809566 -18884.55620515
entropy T*S EENTRO = 0.02655109
eigenvalues EBANDS = -2223.10847759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40007751 eV
energy without entropy = -383.42662861 energy(sigma->0) = -383.40892788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2853398E-01 (-0.2155336E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1711796 magnetization
Broyden mixing:
rms(total) = 0.28214E-01 rms(broyden)= 0.28204E-01
rms(prec ) = 0.44040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
2.5540 2.5540 1.0604 1.0604 0.9153 0.9153 0.5634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22763.77325058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96125421
PAW double counting = 19003.82025861 -18859.45853326
entropy T*S EENTRO = 0.02555954
eigenvalues EBANDS = -2204.23395246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37154353 eV
energy without entropy = -383.39710308 energy(sigma->0) = -383.38006338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1313661E-01 (-0.2324451E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1671172 magnetization
Broyden mixing:
rms(total) = 0.24425E-01 rms(broyden)= 0.24373E-01
rms(prec ) = 0.33832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
2.6505 2.6505 1.1777 1.1777 1.0240 1.0240 0.6831 0.6831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22784.75493260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32757241
PAW double counting = 18994.43165027 -18850.03114281
entropy T*S EENTRO = 0.02529917
eigenvalues EBANDS = -2183.64397378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35840692 eV
energy without entropy = -383.38370610 energy(sigma->0) = -383.36683998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9120867E-02 (-0.3338650E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1625714 magnetization
Broyden mixing:
rms(total) = 0.24242E-01 rms(broyden)= 0.24172E-01
rms(prec ) = 0.29701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
3.2963 2.4956 1.2358 1.2358 0.9939 0.9939 0.9287 0.6263 0.6263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22797.34123148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46602770
PAW double counting = 18968.80459113 -18824.39963884
entropy T*S EENTRO = 0.02678423
eigenvalues EBANDS = -2171.21118094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36752779 eV
energy without entropy = -383.39431202 energy(sigma->0) = -383.37645587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3431679E-02 (-0.5889054E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1630174 magnetization
Broyden mixing:
rms(total) = 0.19642E-01 rms(broyden)= 0.19636E-01
rms(prec ) = 0.23591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
3.5112 2.4782 1.5380 0.8506 0.8506 1.1171 1.1171 0.9815 0.6898 0.6898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22804.58289502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54116598
PAW double counting = 18958.13138915 -18813.71358548
entropy T*S EENTRO = 0.02691370
eigenvalues EBANDS = -2164.06106821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37095947 eV
energy without entropy = -383.39787317 energy(sigma->0) = -383.37993070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8460418E-02 (-0.3891236E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1625136 magnetization
Broyden mixing:
rms(total) = 0.86732E-02 rms(broyden)= 0.86500E-02
rms(prec ) = 0.12238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
4.6710 2.3789 2.3231 1.0236 1.0236 1.0441 1.0441 0.8740 0.8740 0.7480
0.7480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22810.32600912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58570233
PAW double counting = 18953.43074723 -18809.01304384
entropy T*S EENTRO = 0.02656743
eigenvalues EBANDS = -2158.37050433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37941989 eV
energy without entropy = -383.40598731 energy(sigma->0) = -383.38827570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1241604E-01 (-0.4766270E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1634072 magnetization
Broyden mixing:
rms(total) = 0.12163E-01 rms(broyden)= 0.12121E-01
rms(prec ) = 0.13623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5969
5.5410 2.5983 2.4779 0.9209 0.9209 1.1774 1.1774 1.0286 1.0286 0.9663
0.6627 0.6627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22817.29083548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60958765
PAW double counting = 18945.68509763 -18801.25910011
entropy T*S EENTRO = 0.02605137
eigenvalues EBANDS = -2151.44975740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39183593 eV
energy without entropy = -383.41788730 energy(sigma->0) = -383.40051972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.6882642E-02 (-0.2579307E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1635830 magnetization
Broyden mixing:
rms(total) = 0.49850E-02 rms(broyden)= 0.49506E-02
rms(prec ) = 0.58951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
5.7912 2.7027 2.4273 0.9683 0.9683 1.1809 1.1809 1.0457 1.0457 1.0194
0.6709 0.6709 0.5863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22819.59719436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61030083
PAW double counting = 18944.85544128 -18800.42856261
entropy T*S EENTRO = 0.02654346
eigenvalues EBANDS = -2149.15236758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39871857 eV
energy without entropy = -383.42526203 energy(sigma->0) = -383.40756639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4159065E-02 (-0.6226726E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1627667 magnetization
Broyden mixing:
rms(total) = 0.33861E-02 rms(broyden)= 0.33817E-02
rms(prec ) = 0.42456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6109
6.2687 2.9597 2.4112 1.5871 0.9771 0.9771 1.2106 1.2106 0.9557 0.9557
0.8682 0.8682 0.6513 0.6513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22820.24360103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60841298
PAW double counting = 18947.16417080 -18802.73800694
entropy T*S EENTRO = 0.02653587
eigenvalues EBANDS = -2148.50750973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40287764 eV
energy without entropy = -383.42941350 energy(sigma->0) = -383.41172293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6140256E-02 (-0.3532697E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1630034 magnetization
Broyden mixing:
rms(total) = 0.15546E-02 rms(broyden)= 0.15520E-02
rms(prec ) = 0.22215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6900
7.1151 3.4811 2.3014 2.3014 0.9731 0.9731 1.1154 1.1154 0.9640 0.9640
0.9821 0.8775 0.8775 0.6544 0.6544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22820.85893761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59411307
PAW double counting = 18952.57236866 -18808.14457525
entropy T*S EENTRO = 0.02642392
eigenvalues EBANDS = -2147.88553110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40901789 eV
energy without entropy = -383.43544181 energy(sigma->0) = -383.41782586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3625278E-02 (-0.2288523E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1628808 magnetization
Broyden mixing:
rms(total) = 0.11631E-02 rms(broyden)= 0.11623E-02
rms(prec ) = 0.15233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7085
7.3687 3.7079 2.4126 2.4126 0.9620 0.9620 1.2149 1.2149 1.1077 1.1077
0.9197 0.9197 0.9187 0.7996 0.6539 0.6539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22821.28737767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58862246
PAW double counting = 18955.20360768 -18810.77542652
entropy T*S EENTRO = 0.02636846
eigenvalues EBANDS = -2147.45555799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41264317 eV
energy without entropy = -383.43901163 energy(sigma->0) = -383.42143266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1623885E-02 (-0.7250074E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1627777 magnetization
Broyden mixing:
rms(total) = 0.71866E-03 rms(broyden)= 0.71827E-03
rms(prec ) = 0.97185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7679
7.8153 4.2264 2.5101 2.5101 1.5154 1.5154 0.9673 0.9673 0.9223 0.9223
1.0491 1.0491 1.0864 0.6537 0.6537 0.8450 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22821.34552145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58576368
PAW double counting = 18954.60139849 -18810.17307905
entropy T*S EENTRO = 0.02635087
eigenvalues EBANDS = -2147.39630000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41426705 eV
energy without entropy = -383.44061793 energy(sigma->0) = -383.42305068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1050556E-02 (-0.4656386E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1627626 magnetization
Broyden mixing:
rms(total) = 0.55422E-03 rms(broyden)= 0.55337E-03
rms(prec ) = 0.68778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7981
8.0647 4.7254 2.6359 2.6359 1.9559 0.9617 0.9617 1.0962 1.0962 0.9127
0.9127 1.1573 1.1573 0.6539 0.6539 0.9877 0.9877 0.8083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22821.41970482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58444193
PAW double counting = 18953.92135326 -18809.49304811
entropy T*S EENTRO = 0.02634309
eigenvalues EBANDS = -2147.32182336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41531761 eV
energy without entropy = -383.44166070 energy(sigma->0) = -383.42409864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4309625E-03 (-0.1633842E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1627450 magnetization
Broyden mixing:
rms(total) = 0.52597E-03 rms(broyden)= 0.52569E-03
rms(prec ) = 0.60500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8211
8.2694 5.0953 2.8650 2.4864 2.0522 0.9691 0.9691 1.3754 1.3754 0.9151
0.9151 1.1246 1.1246 1.0222 1.0222 0.6538 0.6538 0.8557 0.8557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22821.42794111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58432662
PAW double counting = 18953.28468556 -18808.85658533
entropy T*S EENTRO = 0.02632694
eigenvalues EBANDS = -2147.31368166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41574857 eV
energy without entropy = -383.44207551 energy(sigma->0) = -383.42452422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2026268E-03 (-0.9313354E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1627551 magnetization
Broyden mixing:
rms(total) = 0.19009E-03 rms(broyden)= 0.18850E-03
rms(prec ) = 0.25270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8434
8.4694 5.4340 2.8946 2.5396 2.0180 2.0180 0.9684 0.9684 1.1642 1.1642
0.9290 0.9290 1.0928 1.0928 1.1433 0.6539 0.6539 0.9607 0.9607 0.8134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22821.44505382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58450922
PAW double counting = 18953.35671803 -18808.92866968
entropy T*S EENTRO = 0.02629351
eigenvalues EBANDS = -2147.29686887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41595120 eV
energy without entropy = -383.44224471 energy(sigma->0) = -383.42471570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1030976E-03 (-0.4302679E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1627764 magnetization
Broyden mixing:
rms(total) = 0.24087E-03 rms(broyden)= 0.24042E-03
rms(prec ) = 0.27360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8629
8.5694 5.7830 3.2517 2.4728 2.1863 2.1863 1.2874 1.2874 0.9706 0.9706
1.2871 0.9270 0.9270 1.0368 1.0368 0.9795 0.9795 0.6538 0.6538 0.8365
0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22821.43745061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58413296
PAW double counting = 18953.30175723 -18808.87364841
entropy T*S EENTRO = 0.02627563
eigenvalues EBANDS = -2147.30424151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41605430 eV
energy without entropy = -383.44232993 energy(sigma->0) = -383.42481284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6002770E-04 (-0.2632432E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1627862 magnetization
Broyden mixing:
rms(total) = 0.17650E-03 rms(broyden)= 0.17647E-03
rms(prec ) = 0.19653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8980
8.6525 6.1428 3.6452 2.4059 2.3669 2.3669 1.7125 0.9693 0.9693 1.1930
1.1930 0.9288 0.9288 1.0327 1.0327 1.0888 1.0888 1.0239 0.6539 0.6539
0.8713 0.8349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22821.43434347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58422677
PAW double counting = 18953.25385055 -18808.82571592
entropy T*S EENTRO = 0.02626940
eigenvalues EBANDS = -2147.30752206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41611433 eV
energy without entropy = -383.44238373 energy(sigma->0) = -383.42487079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3217659E-04 (-0.2074899E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1627705 magnetization
Broyden mixing:
rms(total) = 0.83560E-04 rms(broyden)= 0.82972E-04
rms(prec ) = 0.94176E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9027
8.6650 6.5366 4.0333 2.6773 2.4396 1.9687 1.7224 1.3555 1.3555 0.9694
0.9694 0.9219 0.9219 1.1950 1.0571 1.0571 1.0540 1.0540 0.6539 0.6539
0.8572 0.8572 0.7856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22821.43481763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58444993
PAW double counting = 18953.31801243 -18808.88994872
entropy T*S EENTRO = 0.02627077
eigenvalues EBANDS = -2147.30723369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41614650 eV
energy without entropy = -383.44241727 energy(sigma->0) = -383.42490343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9005262E-05 (-0.7104376E-07)
number of electron 183.9999994 magnetization
augmentation part 6.1627705 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16478.04541481
-Hartree energ DENC = -22821.43405656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58447713
PAW double counting = 18953.32783128 -18808.89978335
entropy T*S EENTRO = 0.02626765
eigenvalues EBANDS = -2147.30801206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41615551 eV
energy without entropy = -383.44242316 energy(sigma->0) = -383.42491139
--------------------------------------------------------------------------------------------------------
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 -57.0507 2 -57.1617 3 -57.2123 4 -58.0851 5 -57.9506
6 -58.4213 7 -92.7485 8 -92.8691 9 -92.9977 10 -92.7708
11 -92.7420 12 -93.6537 13 -94.0537 14 -93.5278 15 -93.1982
16 -93.2754 17 -79.0883 18 -79.5620 19 -79.8281 20 -79.5084
21 -79.9854 22 -80.2600 23 -81.1108 24 -80.6858 25 -71.8858
26 -72.1057 27 -72.2615 28 -72.3418 29 -72.7804 30 -72.6198
31 -41.1823 32 -41.0825 33 -43.1831 34 -40.9765 35 -40.9508
36 -41.0199 37 -41.1200 38 -41.0996 39 -41.1166 40 -44.1415
41 -43.7923 42 -39.8039 43 -39.7158 44 -39.8168 45 -39.8036
46 -39.7211 47 -39.7641 48 -42.8290 49 -42.8440 50 -42.9580
51 -42.9711 52 -42.1805 53 -42.1297 54 -43.7924 55 -41.7581
56 -41.7046 57 -41.7971 58 -42.2302 59 -42.2093 60 -42.1883
61 -45.4010 62 -45.1101 63 -40.2444 64 -40.2082 65 -40.2380
66 -40.2026 67 -40.1940 68 -40.2142 69 -43.5148 70 -43.4746
71 -43.3125 72 -43.3355
E-fermi : -5.1119 XC(G=0): -1.0252 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6353 2.00000
2 -25.0030 2.00000
3 -24.5884 2.00000
4 -24.3260 2.00000
5 -24.0913 2.00000
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90 -5.6074 2.00256
91 -5.3288 2.06363
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106 0.3443 0.00000
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112 0.6224 0.00000
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124 0.9687 0.00000
125 0.9832 0.00000
126 1.0270 0.00000
127 1.0521 0.00000
128 1.0716 0.00000
129 1.1061 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
10.148 13.493 0.000 -0.003 -0.001 -0.002 0.009 0.005
13.493 17.940 0.001 -0.004 -0.002 -0.002 0.012 0.006
0.000 0.001 -4.288 -0.002 0.001 8.391 0.004 -0.003
-0.003 -0.004 -0.002 -4.284 -0.002 0.004 8.383 0.003
-0.001 -0.002 0.001 -0.002 -4.282 -0.003 0.003 8.379
-0.002 -0.002 8.391 0.004 -0.003 -18.554 -0.008 0.005
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0.005 0.006 -0.003 0.003 8.379 0.005 -0.007 -18.530
total augmentation occupancy for first ion, spin component: 1
7.281 -3.088 0.049 -0.168 -0.094 0.007 -0.026 -0.015
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0.049 -0.035 1.590 -0.005 0.000 0.139 0.004 -0.003
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-0.094 0.074 0.000 -0.013 1.605 -0.003 0.003 0.125
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-0.026 0.015 0.004 0.130 0.003 0.001 0.011 0.000
-0.015 0.008 -0.003 0.003 0.125 -0.000 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 4519.98516 5912.82242 6045.22544 1555.52349 983.44840 -2205.33583
Hartree 6274.53270 7965.92570 8580.96255 1299.79199 812.63175 -2020.65790
E(xc) -723.27360 -723.99714 -725.33429 0.74867 0.41190 -0.23196
Local -12728.96347-15856.01519-16661.92495 -2829.79977 -1768.45194 4229.50883
n-local -66.60594 -62.09524 -66.51989 0.11288 0.33183 0.60425
augment 8.35250 9.72825 13.47039 -1.26836 -1.09772 -0.06195
Kinetic 2695.74094 2728.98660 2789.96900 -22.90671 -27.62228 -3.96940
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4689615 -11.8818454 -11.3890126 2.2021776 -0.3480662 -0.1439779
in kB -1.3296223 -2.1152026 -2.0274686 0.3920310 -0.0619626 -0.0256309
external PRESSURE = -1.8240979 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07199 11.52911 6.18131 0.036890 -0.000465 -0.073627
10.96038 9.28943 8.35644 -0.024163 -0.018445 -0.017225
13.75053 10.03705 5.89452 -0.073200 -0.123929 -0.034202
18.70460 12.33321 5.26677 0.061938 0.102185 -0.012003
17.68586 10.44023 7.55410 0.020528 0.001914 0.030371
19.00926 14.43872 7.58093 0.039408 0.011507 -0.019450
10.38716 10.99399 7.83806 0.097328 0.042431 0.014104
12.92404 11.69976 6.11328 -0.265580 0.112908 0.086139
7.22955 11.05627 8.34988 0.126127 -0.192543 -0.022489
5.97314 9.32309 10.47251 -0.031844 0.046599 -0.060235
6.66120 8.13557 7.73374 -0.030210 0.078048 -0.016837
17.40546 11.10626 5.83588 0.069770 0.015878 -0.023915
18.49779 14.10345 5.81559 0.068559 0.103644 -0.010859
17.16896 8.59306 3.74255 -0.027260 0.053119 -0.086444
16.23238 5.89457 4.72763 0.040197 0.080484 0.096901
19.17723 6.51318 4.75408 0.048005 -0.005307 0.045355
10.79109 12.12747 8.97949 -0.014172 -0.019847 0.000933
8.74574 10.96251 7.73074 -0.307123 0.031058 0.071364
13.31849 12.41683 7.59297 0.092375 -0.089599 -0.065715
13.27802 12.75474 4.87399 0.104438 -0.103232 -0.070369
15.98739 11.97209 5.76132 0.035245 0.052801 0.022451
17.35853 9.81941 4.82035 -0.020914 0.033944 0.009000
16.85332 14.42847 5.64680 0.053465 -0.037311 -0.022277
19.30402 15.10114 4.76190 0.075119 0.003345 0.021132
6.64555 9.48947 8.86052 0.006603 0.054302 -0.002645
6.47845 8.55977 6.07700 -0.011783 0.000683 -0.013982
4.45898 10.10171 10.77633 -0.024685 0.006732 0.009195
17.54197 7.02789 4.38179 -0.045141 -0.052761 0.040932
20.40971 7.43600 3.98706 -0.013562 0.000447 -0.011714
15.51921 5.03190 3.42237 0.022631 0.019169 0.000204
10.78698 10.81117 5.39118 -0.057914 0.043233 0.052659
10.61693 12.50207 5.91992 0.005077 -0.067656 0.024390
11.68645 12.49462 8.82750 -0.000499 -0.019559 -0.003923
10.70208 8.51702 7.61532 -0.010471 0.016422 0.009923
10.48916 9.01214 9.31078 -0.022979 -0.014443 0.025245
12.04917 9.26539 8.50658 0.023706 0.010320 0.015847
14.82825 10.18270 5.85759 0.069135 -0.133352 -0.011930
13.45408 9.55557 4.95135 -0.094884 0.032036 -0.044422
13.53018 9.33319 6.70672 -0.119262 0.005401 0.084404
14.24939 12.68254 7.68971 -0.051625 -0.085818 -0.017256
14.21506 12.73448 4.60730 -0.075017 -0.088648 -0.003805
7.18305 11.93649 9.55316 -0.008005 0.045070 0.030650
6.36593 11.61406 7.27468 -0.025889 0.039079 -0.035079
5.77287 7.86251 10.68677 0.009635 -0.024085 0.006603
6.91865 9.90769 11.46252 0.011182 0.005934 0.015708
7.95817 7.40376 7.82161 0.014667 -0.016342 -0.006134
5.53203 7.24548 8.13295 -0.006625 -0.008143 0.005551
7.28907 8.85336 5.53726 -0.012450 0.004405 0.014124
5.63869 9.03017 5.74541 0.037821 -0.015264 0.017716
4.43522 11.09466 10.99938 0.006418 -0.019830 -0.007101
3.61786 9.82650 10.27191 0.042052 0.007552 0.018996
19.72136 11.99354 5.52216 0.031138 0.026135 0.001957
18.64289 12.34394 4.16398 0.050247 0.016713 -0.033246
16.15365 12.95307 5.69519 -0.083301 -0.138863 -0.000253
18.63792 9.89418 7.62376 0.034303 -0.010038 -0.011849
16.88654 9.74063 7.83742 -0.050557 -0.009457 -0.014891
17.70153 11.24608 8.30171 0.009195 0.033032 0.033433
18.84665 15.49408 7.85170 0.018616 -0.010012 0.007166
20.07518 14.20846 7.72263 0.041269 0.011422 0.063673
18.43466 13.82494 8.29209 0.013126 0.005992 -0.041160
16.50536 15.33145 5.59714 0.067915 0.023597 -0.009963
19.83761 15.81332 5.14314 0.056222 0.073710 -0.014283
15.74119 8.54518 3.30667 0.002503 0.017632 0.025964
18.04305 8.90239 2.57320 -0.001756 0.010685 0.033204
16.83067 4.87881 5.64684 -0.007349 0.019802 -0.026242
15.12742 6.65347 5.37769 0.004228 -0.006455 -0.017708
19.45879 6.63345 6.21754 -0.005492 0.000534 -0.017941
19.29430 5.08403 4.33242 -0.019864 0.022344 -0.006945
20.81135 8.24976 4.44237 0.013353 0.007538 0.005574
20.49974 7.49485 2.97658 0.000919 0.003265 -0.005245
14.84853 5.49115 2.81209 -0.033674 0.009421 -0.026007
16.03997 4.32000 2.91744 0.015897 -0.031068 -0.021499
-----------------------------------------------------------------------------------
total drift: 0.011816 0.010096 -0.029043
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4161555073 eV
energy without entropy= -383.4424231578 energy(sigma->0) = -383.42491139
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.496 0.013 2.180
2 0.672 1.504 0.017 2.194
3 0.674 1.513 0.017 2.205
4 0.671 1.495 0.013 2.180
5 0.672 1.507 0.017 2.197
6 0.671 1.506 0.017 2.194
7 0.667 0.962 0.336 1.965
8 0.673 0.957 0.312 1.942
9 0.673 0.964 0.273 1.911
10 0.679 0.981 0.236 1.896
11 0.679 0.980 0.237 1.896
12 0.664 0.961 0.338 1.964
13 0.673 0.958 0.316 1.947
14 0.671 0.963 0.276 1.910
15 0.678 0.981 0.235 1.894
16 0.679 0.979 0.239 1.896
17 1.245 2.946 0.011 4.201
18 1.233 2.981 0.004 4.219
19 1.244 2.942 0.010 4.196
20 1.248 2.939 0.011 4.197
21 1.245 2.954 0.010 4.209
22 1.230 2.987 0.004 4.220
23 1.237 2.968 0.009 4.214
24 1.246 2.945 0.011 4.202
25 0.975 2.189 0.006 3.170
26 0.961 2.240 0.014 3.215
27 0.964 2.231 0.014 3.209
28 0.974 2.195 0.006 3.175
29 0.960 2.243 0.014 3.216
30 0.963 2.238 0.014 3.215
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.165
37 0.164 0.002 0.000 0.167
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.160
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.153
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.142 0.006 0.000 0.149
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.82 3.04 91.94
total amount of memory used by VASP MPI-rank0 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 296.586
User time (sec): 292.131
System time (sec): 4.454
Elapsed time (sec): 296.746
Maximum memory used (kb): 2852936.
Average memory used (kb): N/A
Minor page faults: 236379
Major page faults: 0
Voluntary context switches: 3460