./iterations/neb0_image06_iter15_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 01:01:24
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 0.368 0.571 0.412- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.363 0.459 0.557- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.459 0.500 0.393- 37 1.10 38 1.10 39 1.10 8 1.87
4 0.624 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.591 0.527 0.503- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.636 0.727 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.344 0.544 0.523- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.429 0.581 0.408- 20 1.67 19 1.69 1 1.86 3 1.87
9 0.239 0.547 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.220 0.401 0.516- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.581 0.560 0.388- 22 1.64 21 1.66 5 1.86 4 1.87
13 0.618 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.574 0.434 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.641 0.331 0.317- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.357 0.601 0.599- 33 0.98 7 1.66
18 0.289 0.542 0.516- 9 1.64 7 1.65
19 0.442 0.617 0.506- 40 0.97 8 1.69
20 0.442 0.634 0.325- 41 0.98 8 1.67
21 0.532 0.598 0.383- 54 0.99 12 1.66
22 0.581 0.495 0.321- 12 1.64 14 1.64
23 0.563 0.725 0.376- 61 0.97 13 1.68
24 0.645 0.760 0.318- 62 0.97 13 1.66
25 0.219 0.469 0.591- 9 1.75 10 1.76 11 1.76
26 0.214 0.422 0.406- 48 1.02 49 1.02 11 1.72
27 0.146 0.500 0.719- 50 1.02 51 1.02 10 1.73
28 0.587 0.356 0.291- 14 1.73 16 1.75 15 1.77
29 0.683 0.377 0.265- 70 1.02 69 1.02 16 1.72
30 0.519 0.257 0.228- 71 1.02 72 1.02 15 1.72
31 0.358 0.535 0.360- 1 1.10
32 0.352 0.619 0.395- 1 1.11
33 0.387 0.619 0.589- 17 0.98
34 0.355 0.420 0.508- 2 1.10
35 0.348 0.445 0.621- 2 1.10
36 0.400 0.458 0.567- 2 1.10
37 0.495 0.510 0.390- 3 1.10
38 0.450 0.476 0.329- 3 1.10
39 0.454 0.465 0.448- 3 1.10
40 0.473 0.631 0.513- 19 0.97
41 0.473 0.634 0.312- 20 0.98
42 0.237 0.591 0.637- 9 1.49
43 0.210 0.575 0.485- 9 1.49
44 0.190 0.387 0.713- 10 1.49
45 0.228 0.490 0.765- 10 1.49
46 0.263 0.365 0.522- 11 1.49
47 0.182 0.356 0.543- 11 1.49
48 0.241 0.437 0.370- 26 1.02
49 0.186 0.446 0.384- 26 1.02
50 0.146 0.549 0.734- 27 1.02
51 0.118 0.486 0.685- 27 1.02
52 0.657 0.604 0.370- 4 1.10
53 0.622 0.623 0.277- 4 1.10
54 0.534 0.647 0.379- 21 0.99
55 0.623 0.501 0.506- 5 1.10
56 0.565 0.492 0.523- 5 1.10
57 0.592 0.568 0.553- 5 1.10
58 0.630 0.780 0.523- 6 1.10
59 0.671 0.716 0.514- 6 1.10
60 0.617 0.697 0.552- 6 1.10
61 0.552 0.771 0.373- 23 0.97
62 0.663 0.795 0.343- 24 0.97
63 0.527 0.433 0.220- 14 1.49
64 0.604 0.451 0.171- 14 1.49
65 0.563 0.249 0.376- 15 1.49
66 0.506 0.338 0.358- 15 1.49
67 0.651 0.337 0.414- 16 1.49
68 0.645 0.260 0.288- 16 1.49
69 0.696 0.418 0.296- 29 1.02
70 0.686 0.380 0.198- 29 1.02
71 0.497 0.280 0.187- 30 1.02
72 0.537 0.222 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)
0.367746770 0.570774490 0.412143240
0.363246370 0.458940580 0.557471220
0.459277710 0.499765130 0.393134060
0.623561270 0.622034610 0.350816810
0.591197820 0.527386650 0.503357560
0.635682050 0.727418290 0.504635510
0.344402090 0.544192870 0.522625500
0.429387350 0.581062550 0.407587280
0.238984580 0.546991450 0.556960820
0.196834250 0.460501680 0.698742150
0.219826950 0.401087390 0.516108160
0.581179490 0.559512270 0.388397820
0.617582900 0.710339830 0.387441500
0.574434880 0.434497720 0.248309030
0.543272640 0.300087540 0.314705790
0.641481320 0.331069390 0.316593100
0.357468720 0.600922900 0.598735360
0.289369080 0.542305620 0.515779720
0.442031430 0.616708980 0.506440350
0.441557150 0.633692100 0.324974810
0.532092010 0.597774850 0.383038820
0.580836000 0.495046790 0.321048060
0.562696160 0.725281640 0.375935910
0.645345010 0.759694150 0.317594830
0.219263900 0.468774790 0.591220050
0.213749130 0.422346260 0.405661620
0.146375510 0.499554980 0.718830540
0.587004880 0.356498750 0.291272200
0.682562370 0.377307560 0.265387650
0.519453430 0.257060220 0.227948000
0.357666600 0.535062450 0.359814090
0.352055260 0.619120510 0.395067070
0.387331320 0.619253480 0.589097400
0.354577990 0.420364860 0.508147460
0.347545580 0.445114090 0.621152270
0.399579730 0.457708700 0.567378570
0.495207990 0.509600450 0.390024980
0.450316560 0.476152680 0.329448280
0.453554000 0.464585340 0.448321840
0.472913020 0.630550210 0.512996130
0.473400980 0.634197980 0.311875360
0.237227830 0.591103840 0.637237480
0.210070100 0.575047930 0.485367640
0.190124580 0.387461070 0.712918620
0.228359510 0.489720170 0.764679880
0.263090020 0.364597380 0.521939110
0.182244410 0.356487740 0.542715530
0.240755600 0.436984980 0.369657080
0.185734810 0.445739380 0.383503120
0.145615760 0.549184210 0.733801220
0.118335010 0.485795770 0.685232760
0.656781150 0.603629670 0.369593110
0.622455150 0.622657810 0.277213050
0.534051210 0.647150470 0.378504750
0.623251150 0.500852100 0.506036790
0.564980740 0.491943280 0.523464980
0.592045130 0.567964290 0.552834260
0.630427980 0.780189140 0.522794720
0.671272880 0.716012600 0.513982860
0.616718030 0.696866690 0.552400550
0.552223180 0.771089650 0.372984750
0.663217750 0.795454900 0.342638450
0.526782150 0.432594460 0.219530430
0.603685950 0.450614660 0.170851610
0.563301690 0.249382660 0.376002200
0.506489860 0.338192650 0.358136490
0.650805310 0.337173890 0.414120120
0.645327240 0.259627430 0.288449520
0.695844890 0.418079730 0.295760100
0.685552860 0.380218240 0.198069850
0.497248570 0.280227780 0.186950940
0.536849580 0.221548880 0.193958760
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)
0.36774677 0.57077449 0.41214324
0.36324637 0.45894058 0.55747122
0.45927771 0.49976513 0.39313406
0.62356127 0.62203461 0.35081681
0.59119782 0.52738665 0.50335756
0.63568205 0.72741829 0.50463551
0.34440209 0.54419287 0.52262550
0.42938735 0.58106255 0.40758728
0.23898458 0.54699145 0.55696082
0.19683425 0.46050168 0.69874215
0.21982695 0.40108739 0.51610816
0.58117949 0.55951227 0.38839782
0.61758290 0.71033983 0.38744150
0.57443488 0.43449772 0.24830903
0.54327264 0.30008754 0.31470579
0.64148132 0.33106939 0.31659310
0.35746872 0.60092290 0.59873536
0.28936908 0.54230562 0.51577972
0.44203143 0.61670898 0.50644035
0.44155715 0.63369210 0.32497481
0.53209201 0.59777485 0.38303882
0.58083600 0.49504679 0.32104806
0.56269616 0.72528164 0.37593591
0.64534501 0.75969415 0.31759483
0.21926390 0.46877479 0.59122005
0.21374913 0.42234626 0.40566162
0.14637551 0.49955498 0.71883054
0.58700488 0.35649875 0.29127220
0.68256237 0.37730756 0.26538765
0.51945343 0.25706022 0.22794800
0.35766660 0.53506245 0.35981409
0.35205526 0.61912051 0.39506707
0.38733132 0.61925348 0.58909740
0.35457799 0.42036486 0.50814746
0.34754558 0.44511409 0.62115227
0.39957973 0.45770870 0.56737857
0.49520799 0.50960045 0.39002498
0.45031656 0.47615268 0.32944828
0.45355400 0.46458534 0.44832184
0.47291302 0.63055021 0.51299613
0.47340098 0.63419798 0.31187536
0.23722783 0.59110384 0.63723748
0.21007010 0.57504793 0.48536764
0.19012458 0.38746107 0.71291862
0.22835951 0.48972017 0.76467988
0.26309002 0.36459738 0.52193911
0.18224441 0.35648774 0.54271553
0.24075560 0.43698498 0.36965708
0.18573481 0.44573938 0.38350312
0.14561576 0.54918421 0.73380122
0.11833501 0.48579577 0.68523276
0.65678115 0.60362967 0.36959311
0.62245515 0.62265781 0.27721305
0.53405121 0.64715047 0.37850475
0.62325115 0.50085210 0.50603679
0.56498074 0.49194328 0.52346498
0.59204513 0.56796429 0.55283426
0.63042798 0.78018914 0.52279472
0.67127288 0.71601260 0.51398286
0.61671803 0.69686669 0.55240055
0.55222318 0.77108965 0.37298475
0.66321775 0.79545490 0.34263845
0.52678215 0.43259446 0.21953043
0.60368595 0.45061466 0.17085161
0.56330169 0.24938266 0.37600220
0.50648986 0.33819265 0.35813649
0.65080531 0.33717389 0.41412012
0.64532724 0.25962743 0.28844952
0.69584489 0.41807973 0.29576010
0.68555286 0.38021824 0.19806985
0.49724857 0.28022778 0.18695094
0.53684958 0.22154888 0.19395876
position of ions in cartesian coordinates (Angst):
11.03240310 11.41548980 6.18214860
10.89739110 9.17881160 8.36206830
13.77833130 9.99530260 5.89701090
18.70683810 12.44069220 5.26225215
17.73593460 10.54773300 7.55036340
19.07046150 14.54836580 7.56953265
10.33206270 10.88385740 7.83938250
12.88162050 11.62125100 6.11380920
7.16953740 10.93982900 8.35441230
5.90502750 9.21003360 10.48113225
6.59480850 8.02174780 7.74162240
17.43538470 11.19024540 5.82596730
18.52748700 14.20679660 5.81162250
17.23304640 8.68995440 3.72463545
16.29817920 6.00175080 4.72058685
19.24443960 6.62138780 4.74889650
10.72406160 12.01845800 8.98103040
8.68107240 10.84611240 7.73669580
13.26094290 12.33417960 7.59660525
13.24671450 12.67384200 4.87462215
15.96276030 11.95549700 5.74558230
17.42508000 9.90093580 4.81572090
16.88088480 14.50563280 5.63903865
19.36035030 15.19388300 4.76392245
6.57791700 9.37549580 8.86830075
6.41247390 8.44692520 6.08492430
4.39126530 9.99109960 10.78245810
17.61014640 7.12997500 4.36908300
20.47687110 7.54615120 3.98081475
15.58360290 5.14120440 3.41922000
10.72999800 10.70124900 5.39721135
10.56165780 12.38241020 5.92600605
11.61993960 12.38506960 8.83646100
10.63733970 8.40729720 7.62221190
10.42636740 8.90228180 9.31728405
11.98739190 9.15417400 8.51067855
14.85623970 10.19200900 5.85037470
13.50949680 9.52305360 4.94172420
13.60662000 9.29170680 6.72482760
14.18739060 12.61100420 7.69494195
14.20202940 12.68395960 4.67813040
7.11683490 11.82207680 9.55856220
6.30210300 11.50095860 7.28051460
5.70373740 7.74922140 10.69377930
6.85078530 9.79440340 11.47019820
7.89270060 7.29194760 7.82908665
5.46733230 7.12975480 8.14073295
7.22266800 8.73969960 5.54485620
5.57204430 8.91478760 5.75254680
4.36847280 10.98368420 11.00701830
3.55005030 9.71591540 10.27849140
19.70343450 12.07259340 5.54389665
18.67365450 12.45315620 4.15819575
16.02153630 12.94300940 5.67757125
18.69753450 10.01704200 7.59055185
16.94942220 9.83886560 7.85197470
17.76135390 11.35928580 8.29251390
18.91283940 15.60378280 7.84192080
20.13818640 14.32025200 7.70974290
18.50154090 13.93733380 8.28600825
16.56669540 15.42179300 5.59477125
19.89653250 15.90909800 5.13957675
15.80346450 8.65188920 3.29295645
18.11057850 9.01229320 2.56277415
16.89905070 4.98765320 5.64003300
15.19469580 6.76385300 5.37204735
19.52415930 6.74347780 6.21180180
19.35981720 5.19254860 4.32674280
20.87534670 8.36159460 4.43640150
20.56658580 7.60436480 2.97104775
14.91745710 5.60455560 2.80426410
16.10548740 4.43097760 2.90938140
--------------------------------------------------------------------------------------------------------
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 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2380
Maximum index for augmentation-charges 4247 (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) : 0.1627952E+04 (-0.4228006E+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 = 16329.45445884
-Hartree energ DENC = -21845.50461566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27716107
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01415021
eigenvalues EBANDS = -926.13936304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1627.95174361 eV
energy without entropy = 1627.93759340 energy(sigma->0) = 1627.94702688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1324724E+04 (-0.1246353E+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 = 16329.45445884
-Hartree energ DENC = -21845.50461566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27716107
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02492991
eigenvalues EBANDS = -2250.82423948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.22778706 eV
energy without entropy = 303.25271697 energy(sigma->0) = 303.23609703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6553317E+03 (-0.6497114E+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 = 16329.45445884
-Hartree energ DENC = -21845.50461566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27716107
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01948376
eigenvalues EBANDS = -2906.20034214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.10390194 eV
energy without entropy = -352.12338570 energy(sigma->0) = -352.11039652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8077520E+02 (-0.8042858E+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 = 16329.45445884
-Hartree energ DENC = -21845.50461566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27716107
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03394208
eigenvalues EBANDS = -2986.99000452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.87910599 eV
energy without entropy = -432.91304808 energy(sigma->0) = -432.89042002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1912273E+01 (-0.1908556E+01)
number of electron 183.9999988 magnetization
augmentation part 8.2857129 magnetization
Broyden mixing:
rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44192E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -21845.50461566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27716107
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03415365
eigenvalues EBANDS = -2988.90248919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79137909 eV
energy without entropy = -434.82553274 energy(sigma->0) = -434.80276364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4580227E+02 (-0.1484025E+02)
number of electron 183.9999995 magnetization
augmentation part 6.4068787 magnetization
Broyden mixing:
rms(total) = 0.20784E+01 rms(broyden)= 0.20776E+01
rms(prec ) = 0.21162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22270.01251700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.49687480
PAW double counting = 10131.00754663 -9985.51102388
entropy T*S EENTRO = 0.04424925
eigenvalues EBANDS = -2538.71040063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98910639 eV
energy without entropy = -389.03335564 energy(sigma->0) = -389.00385614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3486079E+01 (-0.1251158E+01)
number of electron 183.9999995 magnetization
augmentation part 6.1112735 magnetization
Broyden mixing:
rms(total) = 0.10375E+01 rms(broyden)= 0.10373E+01
rms(prec ) = 0.10631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
1.2910 1.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22411.16673496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.71655470
PAW double counting = 15058.56992370 -14913.81875712
entropy T*S EENTRO = 0.05203544
eigenvalues EBANDS = -2401.55221352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50302731 eV
energy without entropy = -385.55506275 energy(sigma->0) = -385.52037246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1411099E+01 (-0.3267496E+00)
number of electron 183.9999995 magnetization
augmentation part 6.2089228 magnetization
Broyden mixing:
rms(total) = 0.42891E+00 rms(broyden)= 0.42885E+00
rms(prec ) = 0.44768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.2577 1.0695 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22482.14636493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.65878506
PAW double counting = 17273.39482140 -17128.86149597
entropy T*S EENTRO = 0.01731956
eigenvalues EBANDS = -2332.85115813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09192857 eV
energy without entropy = -384.10924814 energy(sigma->0) = -384.09770176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5715669E+00 (-0.6911193E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1792699 magnetization
Broyden mixing:
rms(total) = 0.98271E-01 rms(broyden)= 0.98196E-01
rms(prec ) = 0.11837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
2.2863 1.0082 1.0082 1.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22563.32134037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.78956544
PAW double counting = 18944.10641812 -18799.88234337
entropy T*S EENTRO = 0.02435318
eigenvalues EBANDS = -2254.93317908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52036165 eV
energy without entropy = -383.54471483 energy(sigma->0) = -383.52847937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6090549E-01 (-0.1447723E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1676562 magnetization
Broyden mixing:
rms(total) = 0.72174E-01 rms(broyden)= 0.72113E-01
rms(prec ) = 0.88514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
2.2704 1.3272 1.0046 1.0046 0.8491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22585.34579400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39021977
PAW double counting = 19032.41205233 -18888.14716202
entropy T*S EENTRO = 0.02666190
eigenvalues EBANDS = -2233.49159856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45945615 eV
energy without entropy = -383.48611805 energy(sigma->0) = -383.46834345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2098743E-01 (-0.5100921E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1657425 magnetization
Broyden mixing:
rms(total) = 0.53870E-01 rms(broyden)= 0.53805E-01
rms(prec ) = 0.69961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
2.0830 2.0830 1.1229 1.1229 0.8525 0.6357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22597.21901539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60121740
PAW double counting = 19032.34954607 -18888.03598871
entropy T*S EENTRO = 0.02672688
eigenvalues EBANDS = -2221.85711942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43846872 eV
energy without entropy = -383.46519560 energy(sigma->0) = -383.44737768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2501906E-01 (-0.3301496E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1671971 magnetization
Broyden mixing:
rms(total) = 0.33380E-01 rms(broyden)= 0.33278E-01
rms(prec ) = 0.47245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
2.4108 2.4108 1.0744 1.0744 0.9734 0.9734 0.4769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22616.13133030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90704341
PAW double counting = 19008.00921555 -18863.63018283
entropy T*S EENTRO = 0.02462921
eigenvalues EBANDS = -2203.28898916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41344966 eV
energy without entropy = -383.43807888 energy(sigma->0) = -383.42165940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9101381E-02 (-0.1974595E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1637762 magnetization
Broyden mixing:
rms(total) = 0.19609E-01 rms(broyden)= 0.19551E-01
rms(prec ) = 0.31080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
2.8544 2.6064 0.9930 0.9930 1.0681 1.0681 0.9386 0.4559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22631.54402227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17651827
PAW double counting = 19001.21117463 -18856.80760603
entropy T*S EENTRO = 0.02592597
eigenvalues EBANDS = -2188.16250331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40434828 eV
energy without entropy = -383.43027426 energy(sigma->0) = -383.41299028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1410668E-02 (-0.1154982E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1605170 magnetization
Broyden mixing:
rms(total) = 0.14736E-01 rms(broyden)= 0.14721E-01
rms(prec ) = 0.22401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
3.2923 2.4961 1.2996 1.2996 0.9678 0.9678 0.9132 0.9132 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22645.35986854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36721655
PAW double counting = 18979.97131702 -18835.54765590
entropy T*S EENTRO = 0.02530808
eigenvalues EBANDS = -2174.55824061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40575895 eV
energy without entropy = -383.43106703 energy(sigma->0) = -383.41419498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1027414E-01 (-0.5705463E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1599073 magnetization
Broyden mixing:
rms(total) = 0.10038E-01 rms(broyden)= 0.10026E-01
rms(prec ) = 0.15196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
3.9270 2.4289 1.9762 1.1863 1.1863 1.0104 1.0104 0.8876 0.8876 0.4457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22654.80007910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44637367
PAW double counting = 18963.04222072 -18818.61150657
entropy T*S EENTRO = 0.02560597
eigenvalues EBANDS = -2165.21481222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41603309 eV
energy without entropy = -383.44163906 energy(sigma->0) = -383.42456842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1368417E-01 (-0.3439027E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1601139 magnetization
Broyden mixing:
rms(total) = 0.53384E-02 rms(broyden)= 0.53345E-02
rms(prec ) = 0.82053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5988
5.0573 2.4973 2.4973 1.1774 1.1774 1.0005 1.0005 0.9507 0.8911 0.8911
0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22664.05217174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50461081
PAW double counting = 18951.63320324 -18807.19739149
entropy T*S EENTRO = 0.02560412
eigenvalues EBANDS = -2156.03973665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42971726 eV
energy without entropy = -383.45532138 energy(sigma->0) = -383.43825197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8704822E-02 (-0.2141320E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1600069 magnetization
Broyden mixing:
rms(total) = 0.50319E-02 rms(broyden)= 0.50293E-02
rms(prec ) = 0.63514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5679
5.3829 2.5851 2.4504 1.1350 1.1350 1.1190 0.9741 0.9741 0.9163 0.9163
0.7810 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22668.32445951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52012468
PAW double counting = 18948.34483639 -18803.90734540
entropy T*S EENTRO = 0.02554329
eigenvalues EBANDS = -2151.79328598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43842208 eV
energy without entropy = -383.46396537 energy(sigma->0) = -383.44693651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5751451E-02 (-0.5933248E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1598444 magnetization
Broyden mixing:
rms(total) = 0.34876E-02 rms(broyden)= 0.34858E-02
rms(prec ) = 0.45594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
5.9306 2.8575 2.4092 1.4538 1.4538 1.0295 1.0295 0.9866 0.9866 1.0657
0.8782 0.8782 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22669.36621608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51390756
PAW double counting = 18951.92002743 -18807.48127256
entropy T*S EENTRO = 0.02550033
eigenvalues EBANDS = -2150.75228465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44417353 eV
energy without entropy = -383.46967386 energy(sigma->0) = -383.45267364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7096260E-02 (-0.3712129E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1595052 magnetization
Broyden mixing:
rms(total) = 0.18497E-02 rms(broyden)= 0.18491E-02
rms(prec ) = 0.25976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7093
6.8772 3.1931 2.2413 2.2413 1.2275 1.2275 0.9664 0.9664 0.9731 0.9731
0.8962 0.8962 0.8044 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22670.55247694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50834240
PAW double counting = 18959.22924665 -18814.78988298
entropy T*S EENTRO = 0.02549584
eigenvalues EBANDS = -2149.56815920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45126979 eV
energy without entropy = -383.47676564 energy(sigma->0) = -383.45976841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3424601E-02 (-0.1746366E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1594280 magnetization
Broyden mixing:
rms(total) = 0.14154E-02 rms(broyden)= 0.14151E-02
rms(prec ) = 0.18831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7639
7.2849 3.5386 2.3554 2.3554 1.3603 1.3603 0.9993 0.9993 0.9968 0.9968
1.0875 0.9260 0.9260 0.8261 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22671.04844064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50240015
PAW double counting = 18960.89316201 -18816.45285311
entropy T*S EENTRO = 0.02549072
eigenvalues EBANDS = -2149.07061797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45469439 eV
energy without entropy = -383.48018511 energy(sigma->0) = -383.46319130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2768570E-02 (-0.1835252E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1594866 magnetization
Broyden mixing:
rms(total) = 0.99470E-03 rms(broyden)= 0.99412E-03
rms(prec ) = 0.12442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7669
7.6979 3.7959 2.4319 2.4319 1.3290 1.3290 0.9417 0.9417 1.0202 1.0202
1.0599 1.0599 0.9658 0.9658 0.8330 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22671.14660269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49587756
PAW double counting = 18960.37608697 -18815.93545443
entropy T*S EENTRO = 0.02547480
eigenvalues EBANDS = -2148.96900961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45746296 eV
energy without entropy = -383.48293776 energy(sigma->0) = -383.46595456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7983560E-03 (-0.2804773E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1594131 magnetization
Broyden mixing:
rms(total) = 0.66338E-03 rms(broyden)= 0.66318E-03
rms(prec ) = 0.86217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8196
7.9853 4.2503 2.5882 2.5882 1.4483 1.4483 1.3136 1.3136 0.9781 0.9781
0.4461 1.0182 1.0182 0.9589 0.8952 0.8952 0.8090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22671.24399728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49572668
PAW double counting = 18960.25875763 -18815.81822481
entropy T*S EENTRO = 0.02547103
eigenvalues EBANDS = -2148.87215901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45826132 eV
energy without entropy = -383.48373235 energy(sigma->0) = -383.46675166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8581286E-03 (-0.5339457E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1593841 magnetization
Broyden mixing:
rms(total) = 0.50321E-03 rms(broyden)= 0.50279E-03
rms(prec ) = 0.59943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8177
8.1644 4.8610 2.5920 2.5920 1.9074 1.1539 1.1539 1.2251 1.2251 0.4461
0.9458 0.9458 1.0016 1.0016 0.9354 0.9354 0.8157 0.8157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22671.23255691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49401797
PAW double counting = 18959.56523190 -18815.12468252
entropy T*S EENTRO = 0.02546204
eigenvalues EBANDS = -2148.88275636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45911945 eV
energy without entropy = -383.48458149 energy(sigma->0) = -383.46760679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1984162E-03 (-0.5952136E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1593880 magnetization
Broyden mixing:
rms(total) = 0.38563E-03 rms(broyden)= 0.38557E-03
rms(prec ) = 0.46077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
8.3069 5.1225 2.8317 2.5299 2.0298 1.2040 1.2040 1.2819 1.2819 0.9787
0.9787 0.4461 1.0054 1.0054 0.9559 0.9559 0.8888 0.8888 0.7937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22671.23897791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49385595
PAW double counting = 18959.58180983 -18815.14139679
entropy T*S EENTRO = 0.02545869
eigenvalues EBANDS = -2148.87623209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45931786 eV
energy without entropy = -383.48477656 energy(sigma->0) = -383.46780410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1612513E-03 (-0.6749848E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1594041 magnetization
Broyden mixing:
rms(total) = 0.18060E-03 rms(broyden)= 0.18035E-03
rms(prec ) = 0.24884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8297
8.4124 5.4749 2.9609 2.4717 2.1458 1.3402 1.3402 1.1065 1.1065 0.4461
1.0022 1.0022 1.1489 1.1489 0.9952 0.9952 0.9120 0.9120 0.8179 0.8539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22671.23937338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49383620
PAW double counting = 18959.34001532 -18814.89962357
entropy T*S EENTRO = 0.02545474
eigenvalues EBANDS = -2148.87595286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45947912 eV
energy without entropy = -383.48493386 energy(sigma->0) = -383.46796403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1080040E-03 (-0.2863406E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1593961 magnetization
Broyden mixing:
rms(total) = 0.14997E-03 rms(broyden)= 0.14990E-03
rms(prec ) = 0.19069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8769
8.5530 5.8651 3.3429 2.4743 2.4743 1.5224 1.5224 1.1262 1.1262 1.2778
1.2778 0.4461 0.9847 0.9847 1.0077 1.0077 0.9085 0.9085 0.9469 0.8574
0.8004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22671.24031576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49383489
PAW double counting = 18959.36930984 -18814.92899120
entropy T*S EENTRO = 0.02545187
eigenvalues EBANDS = -2148.87504120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45958712 eV
energy without entropy = -383.48503899 energy(sigma->0) = -383.46807108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8083936E-04 (-0.2832434E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1593898 magnetization
Broyden mixing:
rms(total) = 0.10036E-03 rms(broyden)= 0.10033E-03
rms(prec ) = 0.11937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8990
8.7012 6.1342 3.7400 2.6457 2.3962 1.9425 1.1431 1.1431 1.3505 1.3505
0.4461 0.9816 0.9816 1.2002 1.2002 1.0031 1.0031 0.9345 0.9345 0.8690
0.8690 0.8070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22671.24255866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49390916
PAW double counting = 18959.28965602 -18814.84934437
entropy T*S EENTRO = 0.02544948
eigenvalues EBANDS = -2148.87294403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45966796 eV
energy without entropy = -383.48511744 energy(sigma->0) = -383.46815112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2670833E-04 (-0.1649006E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1593920 magnetization
Broyden mixing:
rms(total) = 0.11135E-03 rms(broyden)= 0.11130E-03
rms(prec ) = 0.12040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9147
8.7710 6.4734 4.0249 2.6075 2.6075 2.0055 1.4866 1.4866 1.1218 1.1218
1.2728 1.2728 0.4461 0.9770 0.9770 1.0047 1.0047 0.9934 0.9934 0.8953
0.8953 0.8113 0.7869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22671.24597490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49395837
PAW double counting = 18959.29194461 -18814.85160118
entropy T*S EENTRO = 0.02544919
eigenvalues EBANDS = -2148.86963520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45969467 eV
energy without entropy = -383.48514386 energy(sigma->0) = -383.46817773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1121327E-04 (-0.5940630E-07)
number of electron 183.9999994 magnetization
augmentation part 6.1593915 magnetization
Broyden mixing:
rms(total) = 0.72579E-04 rms(broyden)= 0.72557E-04
rms(prec ) = 0.78789E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9283
8.8700 6.7648 4.4169 2.6603 2.6099 2.1631 1.5563 1.5563 1.1750 1.1750
1.2992 1.2992 0.4461 0.9772 0.9772 1.0190 1.0190 0.9768 0.9768 0.8984
0.8984 0.8031 0.8713 0.8713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22671.24548932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49404225
PAW double counting = 18959.37823996 -18814.93790726
entropy T*S EENTRO = 0.02544893
eigenvalues EBANDS = -2148.87020489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45970588 eV
energy without entropy = -383.48515481 energy(sigma->0) = -383.46818886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5656910E-05 (-0.4140466E-07)
number of electron 183.9999994 magnetization
augmentation part 6.1593915 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.45445884
-Hartree energ DENC = -22671.24349301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49399535
PAW double counting = 18959.39316278 -18814.95281494
entropy T*S EENTRO = 0.02544832
eigenvalues EBANDS = -2148.87217447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45971154 eV
energy without entropy = -383.48515985 energy(sigma->0) = -383.46819431
--------------------------------------------------------------------------------------------------------
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 -57.1452 2 -57.1899 3 -57.2053 4 -58.0636 5 -57.9716
6 -58.3955 7 -92.8240 8 -92.9078 9 -92.9886 10 -92.7674
11 -92.7343 12 -93.6785 13 -93.9995 14 -93.5200 15 -93.1912
16 -93.2742 17 -79.1539 18 -79.5811 19 -79.8769 20 -79.5448
21 -80.1553 22 -80.2551 23 -81.0096 24 -80.6492 25 -71.8729
26 -72.1008 27 -72.2536 28 -72.3337 29 -72.7752 30 -72.6271
31 -41.2557 32 -41.1618 33 -43.2544 34 -41.0079 35 -40.9706
36 -41.0363 37 -41.0347 38 -41.1002 39 -41.0933 40 -44.2174
41 -43.8480 42 -39.7757 43 -39.6854 44 -39.8155 45 -39.8048
46 -39.7167 47 -39.7598 48 -42.8309 49 -42.8429 50 -42.9526
51 -42.9652 52 -42.2078 53 -42.1244 54 -44.0602 55 -41.7858
56 -41.7119 57 -41.8174 58 -42.2076 59 -42.1758 60 -42.1615
61 -45.2937 62 -45.0607 63 -40.2593 64 -40.2258 65 -40.2337
66 -40.1946 67 -40.2059 68 -40.2050 69 -43.5067 70 -43.4776
71 -43.3047 72 -43.3239
E-fermi : -5.1042 XC(G=0): -1.0272 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5199 2.00000
2 -24.9441 2.00000
3 -24.7098 2.00000
4 -24.3845 2.00000
5 -24.1545 2.00000
6 -23.8927 2.00000
7 -23.7940 2.00000
8 -23.3597 2.00000
9 -20.9523 2.00000
10 -20.7477 2.00000
11 -20.4261 2.00000
12 -20.2528 2.00000
13 -19.9709 2.00000
14 -19.4398 2.00000
15 -17.7071 2.00000
16 -17.2230 2.00000
17 -16.8295 2.00000
18 -16.7269 2.00000
19 -16.2383 2.00000
20 -15.9184 2.00000
21 -14.2976 2.00000
22 -13.8804 2.00000
23 -13.3877 2.00000
24 -13.1654 2.00000
25 -13.0828 2.00000
26 -12.8060 2.00000
27 -12.6965 2.00000
28 -12.6663 2.00000
29 -12.2662 2.00000
30 -12.0764 2.00000
31 -11.9151 2.00000
32 -11.7313 2.00000
33 -11.7036 2.00000
34 -11.4280 2.00000
35 -11.3348 2.00000
36 -11.2425 2.00000
37 -11.0487 2.00000
38 -10.6739 2.00000
39 -10.5167 2.00000
40 -10.3189 2.00000
41 -10.2864 2.00000
42 -10.1634 2.00000
43 -10.0029 2.00000
44 -9.8920 2.00000
45 -9.8311 2.00000
46 -9.7126 2.00000
47 -9.6300 2.00000
48 -9.5847 2.00000
49 -9.5367 2.00000
50 -9.4777 2.00000
51 -9.3103 2.00000
52 -9.2774 2.00000
53 -9.1495 2.00000
54 -9.0587 2.00000
55 -8.9440 2.00000
56 -8.9296 2.00000
57 -8.8960 2.00000
58 -8.8429 2.00000
59 -8.6404 2.00000
60 -8.6173 2.00000
61 -8.4990 2.00000
62 -8.4376 2.00000
63 -8.3976 2.00000
64 -8.3725 2.00000
65 -8.3474 2.00000
66 -8.1538 2.00000
67 -7.9445 2.00000
68 -7.9240 2.00000
69 -7.7641 2.00000
70 -7.6916 2.00000
71 -7.6518 2.00000
72 -7.6024 2.00000
73 -7.4566 2.00000
74 -7.3329 2.00000
75 -7.3117 2.00000
76 -7.2904 2.00000
77 -7.2450 2.00000
78 -7.1265 2.00000
79 -7.0880 2.00000
80 -6.8826 2.00000
81 -6.6543 2.00000
82 -6.5404 2.00000
83 -6.4932 2.00000
84 -6.4715 2.00000
85 -6.4133 2.00000
86 -6.2486 2.00000
87 -6.0003 2.00000
88 -5.9044 2.00000
89 -5.7340 2.00008
90 -5.6694 2.00048
91 -5.3206 2.06336
92 -5.2490 1.93608
93 -1.1529 -0.00000
94 -0.7000 -0.00000
95 -0.4686 -0.00000
96 -0.4372 -0.00000
97 -0.2850 -0.00000
98 -0.2304 -0.00000
99 -0.0864 -0.00000
100 0.0452 -0.00000
101 0.0659 -0.00000
102 0.0874 -0.00000
103 0.1300 -0.00000
104 0.2566 0.00000
105 0.3030 0.00000
106 0.3439 0.00000
107 0.3868 0.00000
108 0.4627 0.00000
109 0.5024 0.00000
110 0.5278 0.00000
111 0.5536 0.00000
112 0.6187 0.00000
113 0.6302 0.00000
114 0.6989 0.00000
115 0.7016 0.00000
116 0.7304 0.00000
117 0.7653 0.00000
118 0.8115 0.00000
119 0.8495 0.00000
120 0.8759 0.00000
121 0.8881 0.00000
122 0.9138 0.00000
123 0.9537 0.00000
124 0.9649 0.00000
125 0.9767 0.00000
126 1.0200 0.00000
127 1.0413 0.00000
128 1.0684 0.00000
129 1.1025 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
10.153 13.501 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.501 17.951 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.001 0.001 -4.293 -0.002 0.001 8.401 0.004 -0.002
-0.003 -0.004 -0.002 -4.289 -0.002 0.004 8.393 0.003
-0.002 -0.002 0.001 -0.002 -4.287 -0.002 0.003 8.390
-0.002 -0.002 8.401 0.004 -0.002 -18.573 -0.008 0.004
0.009 0.012 0.004 8.393 0.003 -0.008 -18.557 -0.007
0.005 0.007 -0.002 0.003 8.390 0.004 -0.007 -18.552
total augmentation occupancy for first ion, spin component: 1
7.275 -3.085 0.055 -0.172 -0.111 0.008 -0.026 -0.017
-3.085 1.334 -0.040 0.138 0.086 -0.004 0.015 0.010
0.055 -0.040 1.590 -0.001 0.001 0.139 0.005 -0.003
-0.172 0.138 -0.001 1.595 -0.007 0.005 0.129 0.003
-0.111 0.086 0.001 -0.007 1.602 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.026 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.010 -0.003 0.003 0.126 -0.000 0.001 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 4635.75600 5744.86079 5948.82529 1642.37200 978.82887 -2194.27060
Hartree 6381.49764 7810.16391 8479.57672 1382.82820 806.39403 -2013.90150
E(xc) -723.20219 -723.97730 -725.24151 0.72615 0.39989 -0.19785
Local -12951.75808-15532.21265-16464.21327 -3000.17509 -1757.89140 4213.04046
n-local -65.80918 -62.48950 -66.52642 0.46050 0.46764 0.58575
augment 8.23138 9.72256 13.51427 -1.30974 -1.09218 -0.15301
Kinetic 2693.85492 2730.03923 2789.78429 -23.50462 -26.90211 -4.95076
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.6667667 -11.1302188 -11.5178749 1.3973994 0.2047503 0.1524998
in kB -1.5428552 -1.9813983 -2.0504087 0.2487646 0.0364496 0.0271480
external PRESSURE = -1.8582207 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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-.756E+02 -.482E+02 -.251E+02 0.785E+02 0.539E+02 0.284E+02 -.291E+01 -.576E+01 -.328E+01 0.381E-05 0.824E-05 0.142E-04
-.476E+02 0.606E+01 0.876E+02 0.483E+02 -.569E+01 -.948E+02 -.697E+00 -.361E+00 0.721E+01 -.810E-05 0.637E-05 -.121E-04
0.599E+02 -.446E+01 0.612E+02 -.647E+02 0.766E+01 -.655E+02 0.478E+01 -.322E+01 0.429E+01 -.142E-04 0.185E-04 -.212E-04
-.309E+02 0.780E+02 0.507E+02 0.346E+02 -.830E+02 -.542E+02 -.362E+01 0.508E+01 0.354E+01 0.188E-04 -.138E-04 -.241E-04
-----------------------------------------------------------------------------------------------
-.105E+03 -.587E+02 0.642E+01 0.284E-13 0.242E-12 0.163E-12 0.105E+03 0.587E+02 -.642E+01 0.392E-04 0.985E-04 -.485E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.03240 11.41549 6.18215 -0.081150 0.036477 -0.030082
10.89739 9.17881 8.36207 0.023430 0.001205 0.005268
13.77833 9.99530 5.89701 0.163660 -0.066595 0.031153
18.70684 12.44069 5.26225 0.082900 -0.001370 -0.025839
17.73593 10.54773 7.55036 0.007149 -0.004704 -0.024684
19.07046 14.54837 7.56953 -0.006981 -0.005147 -0.009174
10.33206 10.88386 7.83938 -0.121467 -0.034817 0.009331
12.88162 11.62125 6.11381 -0.174648 -0.009875 0.075546
7.16954 10.93983 8.35441 -0.074099 -0.160825 0.043222
5.90503 9.21003 10.48113 -0.033297 0.058276 -0.088458
6.59481 8.02175 7.74162 -0.027937 0.087352 -0.017388
17.43538 11.19025 5.82597 0.002893 0.005442 -0.006065
18.52749 14.20680 5.81162 0.104264 0.041387 0.011348
17.23305 8.68995 3.72464 -0.020172 0.072577 -0.048386
16.29818 6.00175 4.72059 0.073218 0.106847 0.167749
19.24444 6.62139 4.74890 0.071847 -0.000089 0.013353
10.72406 12.01846 8.98103 -0.015819 0.003320 0.013144
8.68107 10.84611 7.73670 0.093180 0.026437 -0.025680
13.26094 12.33418 7.59661 0.034853 -0.049158 -0.017454
13.24671 12.67384 4.87462 0.058376 -0.048008 0.002221
15.96276 11.95550 5.74558 -0.075293 0.528546 -0.015887
17.42508 9.90094 4.81572 0.018769 0.076734 0.052163
16.88088 14.50563 5.63904 0.013460 0.019523 0.000919
19.36035 15.19388 4.76392 -0.012161 0.015066 0.012158
6.57792 9.37550 8.86830 0.031990 0.062543 -0.007757
6.41247 8.44693 6.08492 -0.010582 -0.025460 0.002265
4.39127 9.99110 10.78246 -0.003194 -0.006061 0.017342
17.61015 7.12998 4.36908 -0.082405 -0.068363 0.015285
20.47687 7.54615 3.98081 -0.044739 -0.011636 0.048304
15.58360 5.14120 3.41922 -0.033691 -0.060535 -0.170138
10.73000 10.70125 5.39721 0.007128 -0.004750 0.012424
10.56166 12.38241 5.92601 0.024343 -0.026797 0.014445
11.61994 12.38507 8.83646 0.033091 0.013196 -0.005267
10.63734 8.40730 7.62221 -0.012554 -0.005132 -0.014952
10.42637 8.90228 9.31728 -0.015106 0.002371 0.007854
11.98739 9.15417 8.51068 0.005660 -0.000446 0.005344
14.85624 10.19201 5.85037 -0.226337 -0.126581 0.026669
13.50950 9.52305 4.94172 -0.153082 -0.115422 0.030985
13.60662 9.29171 6.72483 -0.166369 -0.032636 -0.086441
14.18739 12.61100 7.69494 -0.012990 -0.066906 0.015931
14.20203 12.68396 4.67813 -0.127311 -0.113323 -0.103652
7.11683 11.82208 9.55856 0.008913 0.027513 0.007649
6.30210 11.50096 7.28051 0.001482 0.018839 -0.015962
5.70374 7.74922 10.69378 0.007981 -0.020365 0.010378
6.85079 9.79440 11.47020 0.016756 0.007943 0.024532
7.89270 7.29195 7.82909 0.019791 -0.020980 -0.008002
5.46733 7.12975 8.14073 -0.007755 -0.009604 0.004533
7.22267 8.73970 5.54486 -0.002342 0.008812 0.005712
5.57204 8.91479 5.75255 0.029424 -0.006106 0.012382
4.36847 10.98368 11.00702 0.005618 -0.021011 -0.011180
3.55005 9.71592 10.27849 0.039200 0.011167 0.016870
19.70343 12.07259 5.54390 0.181330 0.029016 -0.019405
18.67365 12.45316 4.15820 0.029713 0.001483 -0.011961
16.02154 12.94301 5.67757 0.304032 -0.167416 0.051246
18.69753 10.01704 7.59055 0.051131 -0.045318 0.060284
16.94942 9.83887 7.85197 0.005443 0.023678 -0.031070
17.76135 11.35929 8.29251 0.005599 0.010995 0.009524
18.91284 15.60378 7.84192 -0.001902 0.003353 0.001796
20.13819 14.32025 7.70974 0.000324 -0.001722 -0.001274
18.50154 13.93733 8.28601 -0.003419 -0.002588 0.007501
16.56670 15.42179 5.59477 -0.017816 0.032755 -0.006311
19.89653 15.90910 5.13958 -0.011152 -0.007941 -0.009778
15.80346 8.65189 3.29296 0.015850 -0.007994 0.006406
18.11058 9.01229 2.56277 -0.004407 -0.004660 0.003374
16.89905 4.98765 5.64003 -0.014967 0.016492 -0.022821
15.19470 6.76385 5.37205 0.022992 -0.015937 -0.025557
19.52416 6.74348 6.21180 -0.007441 0.003893 -0.008199
19.35982 5.19255 4.32674 0.000242 0.015568 0.001264
20.87535 8.36159 4.43640 0.013590 0.000271 -0.003046
20.56659 7.60436 2.97105 0.005917 0.006954 -0.036933
14.91746 5.60456 2.80426 -0.000409 -0.014114 0.024605
16.10549 4.43098 2.90938 -0.012543 0.014359 0.026321
-----------------------------------------------------------------------------------
total drift: -0.026100 -0.005040 0.003334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4597115376 eV
energy without entropy= -383.4851598547 energy(sigma->0) = -383.46819431
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.179
2 0.672 1.504 0.017 2.194
3 0.673 1.509 0.017 2.200
4 0.672 1.500 0.013 2.185
5 0.672 1.507 0.017 2.196
6 0.671 1.505 0.017 2.193
7 0.667 0.957 0.332 1.956
8 0.674 0.958 0.313 1.944
9 0.673 0.965 0.275 1.912
10 0.679 0.981 0.236 1.895
11 0.679 0.980 0.237 1.896
12 0.665 0.963 0.340 1.968
13 0.672 0.959 0.317 1.948
14 0.672 0.965 0.278 1.915
15 0.678 0.982 0.236 1.897
16 0.679 0.979 0.239 1.896
17 1.245 2.946 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.244 2.943 0.010 4.197
20 1.248 2.937 0.011 4.196
21 1.244 2.956 0.010 4.210
22 1.230 2.989 0.004 4.223
23 1.240 2.958 0.010 4.207
24 1.245 2.944 0.010 4.200
25 0.975 2.188 0.006 3.169
26 0.961 2.241 0.014 3.215
27 0.964 2.232 0.014 3.209
28 0.974 2.196 0.006 3.177
29 0.960 2.243 0.014 3.216
30 0.964 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.150 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 0.164
37 0.162 0.002 0.000 0.165
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.153 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 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 0.160 0.002 0.000 0.163
53 0.158 0.002 0.000 0.160
54 0.144 0.006 0.000 0.151
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 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 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 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.81 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 312.592
User time (sec): 307.873
System time (sec): 4.719
Elapsed time (sec): 312.674
Maximum memory used (kb): 2891452.
Average memory used (kb): N/A
Minor page faults: 237785
Major page faults: 0
Voluntary context switches: 3457