./iterations/neb0_image06_iter25_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 02:02:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.367 0.571 0.412- 32 1.10 31 1.10 8 1.85 7 1.87
2 0.363 0.459 0.557- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.459 0.499 0.393- 37 1.09 39 1.10 38 1.10 8 1.88
4 0.624 0.622 0.351- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.591 0.527 0.503- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.636 0.727 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.345 0.544 0.523- 17 1.65 18 1.66 2 1.87 1 1.87
8 0.429 0.581 0.408- 20 1.66 19 1.68 1 1.85 3 1.88
9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.63 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 1.87 4 1.88
13 0.618 0.710 0.388- 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 1.65 28 1.73
15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.641 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.358 0.601 0.599- 33 0.98 7 1.65
18 0.289 0.543 0.516- 9 1.63 7 1.66
19 0.442 0.617 0.506- 40 0.97 8 1.68
20 0.441 0.634 0.326- 41 0.98 8 1.66
21 0.533 0.600 0.383- 54 1.00 12 1.66
22 0.581 0.495 0.321- 12 1.64 14 1.65
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- 49 1.02 48 1.02 11 1.72
27 0.146 0.500 0.719- 51 1.02 50 1.02 10 1.73
28 0.587 0.356 0.291- 14 1.73 16 1.76 15 1.76
29 0.682 0.377 0.265- 70 1.01 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 1.10
33 0.387 0.619 0.589- 17 0.98
34 0.355 0.421 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 0.494 0.508 0.390- 3 1.09
38 0.449 0.475 0.330- 3 1.10
39 0.452 0.464 0.448- 3 1.10
40 0.473 0.630 0.513- 19 0.97
41 0.473 0.633 0.310- 20 0.98
42 0.237 0.591 0.637- 9 1.50
43 0.210 0.575 0.485- 9 1.49
44 0.190 0.388 0.713- 10 1.49
45 0.229 0.490 0.765- 10 1.49
46 0.263 0.365 0.522- 11 1.49
47 0.182 0.357 0.543- 11 1.49
48 0.241 0.437 0.370- 26 1.02
49 0.186 0.446 0.383- 26 1.02
50 0.146 0.549 0.734- 27 1.02
51 0.119 0.486 0.685- 27 1.02
52 0.658 0.604 0.369- 4 1.10
53 0.623 0.622 0.277- 4 1.11
54 0.537 0.649 0.379- 21 1.00
55 0.623 0.500 0.507- 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 0.432 0.220- 14 1.49
64 0.604 0.450 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 0.259 0.288- 16 1.49
69 0.696 0.418 0.296- 29 1.02
70 0.685 0.380 0.198- 29 1.01
71 0.497 0.280 0.187- 30 1.02
72 0.537 0.221 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)
0.367413920 0.570962790 0.412310300
0.363283640 0.459253060 0.557389640
0.458538630 0.498995980 0.393164780
0.624255230 0.621886990 0.350693570
0.591280290 0.527137630 0.503352370
0.635586030 0.727170130 0.504720210
0.344553170 0.544429320 0.522747790
0.428826720 0.581030170 0.407934300
0.239196050 0.547190400 0.556824650
0.196961220 0.460845670 0.698636190
0.219929000 0.401421550 0.516008030
0.581251200 0.559857640 0.388370460
0.617791040 0.710225750 0.387516030
0.574320180 0.434429660 0.248346810
0.543164700 0.299941430 0.314885560
0.641391720 0.330862750 0.316697050
0.357541990 0.601165920 0.598636320
0.289250820 0.542604490 0.515711010
0.442098720 0.616504760 0.506233630
0.441194130 0.633573030 0.325585850
0.532756360 0.600097910 0.383274050
0.580754890 0.495334400 0.321216770
0.562868810 0.725435120 0.376034220
0.645203430 0.759623690 0.317561810
0.219402380 0.469104140 0.591127280
0.213829560 0.422459460 0.405514000
0.146494210 0.499807260 0.718895070
0.586810840 0.356311320 0.291431930
0.682377640 0.377186500 0.265374000
0.519407840 0.256907260 0.227926390
0.357818960 0.535273870 0.359828680
0.352236190 0.619377630 0.395076160
0.387403140 0.619451020 0.589014840
0.354666530 0.420579520 0.508112970
0.347599280 0.445340220 0.621136240
0.399658420 0.457933010 0.567395850
0.494400120 0.508324860 0.390324600
0.449309770 0.475012080 0.329672110
0.452328210 0.463736140 0.448058350
0.473018480 0.629951690 0.513225550
0.472778230 0.632778100 0.309981470
0.237347070 0.591426860 0.637179040
0.210161350 0.575325350 0.485301540
0.190276970 0.387722630 0.712916040
0.228513670 0.490017600 0.764698760
0.263190920 0.364819590 0.521883290
0.182318540 0.356812800 0.542692260
0.240857080 0.437284270 0.369667610
0.185887990 0.446046090 0.383499390
0.145744860 0.549429760 0.733726040
0.118506870 0.486069090 0.685272430
0.657697300 0.603730670 0.369227170
0.622549910 0.622410290 0.277044250
0.536628130 0.649416670 0.379072980
0.623321190 0.500299700 0.506767690
0.564854620 0.491893050 0.523098400
0.591963710 0.567758770 0.552885480
0.630317600 0.779946170 0.522827090
0.671167880 0.715745630 0.514006140
0.616603460 0.696599070 0.552463660
0.552049190 0.771050710 0.372924780
0.663110400 0.795278490 0.342568040
0.526701730 0.432356200 0.219561200
0.603588590 0.450411450 0.170876660
0.563163450 0.249204020 0.375987760
0.506380260 0.337968210 0.358104700
0.650700700 0.336978300 0.414163830
0.645268000 0.259470910 0.288479980
0.695819090 0.417811880 0.295755820
0.685444830 0.379987360 0.198119360
0.497027550 0.279960380 0.186912380
0.536807740 0.221189960 0.193920990
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)
0.36741392 0.57096279 0.41231030
0.36328364 0.45925306 0.55738964
0.45853863 0.49899598 0.39316478
0.62425523 0.62188699 0.35069357
0.59128029 0.52713763 0.50335237
0.63558603 0.72717013 0.50472021
0.34455317 0.54442932 0.52274779
0.42882672 0.58103017 0.40793430
0.23919605 0.54719040 0.55682465
0.19696122 0.46084567 0.69863619
0.21992900 0.40142155 0.51600803
0.58125120 0.55985764 0.38837046
0.61779104 0.71022575 0.38751603
0.57432018 0.43442966 0.24834681
0.54316470 0.29994143 0.31488556
0.64139172 0.33086275 0.31669705
0.35754199 0.60116592 0.59863632
0.28925082 0.54260449 0.51571101
0.44209872 0.61650476 0.50623363
0.44119413 0.63357303 0.32558585
0.53275636 0.60009791 0.38327405
0.58075489 0.49533440 0.32121677
0.56286881 0.72543512 0.37603422
0.64520343 0.75962369 0.31756181
0.21940238 0.46910414 0.59112728
0.21382956 0.42245946 0.40551400
0.14649421 0.49980726 0.71889507
0.58681084 0.35631132 0.29143193
0.68237764 0.37718650 0.26537400
0.51940784 0.25690726 0.22792639
0.35781896 0.53527387 0.35982868
0.35223619 0.61937763 0.39507616
0.38740314 0.61945102 0.58901484
0.35466653 0.42057952 0.50811297
0.34759928 0.44534022 0.62113624
0.39965842 0.45793301 0.56739585
0.49440012 0.50832486 0.39032460
0.44930977 0.47501208 0.32967211
0.45232821 0.46373614 0.44805835
0.47301848 0.62995169 0.51322555
0.47277823 0.63277810 0.30998147
0.23734707 0.59142686 0.63717904
0.21016135 0.57532535 0.48530154
0.19027697 0.38772263 0.71291604
0.22851367 0.49001760 0.76469876
0.26319092 0.36481959 0.52188329
0.18231854 0.35681280 0.54269226
0.24085708 0.43728427 0.36966761
0.18588799 0.44604609 0.38349939
0.14574486 0.54942976 0.73372604
0.11850687 0.48606909 0.68527243
0.65769730 0.60373067 0.36922717
0.62254991 0.62241029 0.27704425
0.53662813 0.64941667 0.37907298
0.62332119 0.50029970 0.50676769
0.56485462 0.49189305 0.52309840
0.59196371 0.56775877 0.55288548
0.63031760 0.77994617 0.52282709
0.67116788 0.71574563 0.51400614
0.61660346 0.69659907 0.55246366
0.55204919 0.77105071 0.37292478
0.66311040 0.79527849 0.34256804
0.52670173 0.43235620 0.21956120
0.60358859 0.45041145 0.17087666
0.56316345 0.24920402 0.37598776
0.50638026 0.33796821 0.35810470
0.65070070 0.33697830 0.41416383
0.64526800 0.25947091 0.28847998
0.69581909 0.41781188 0.29575582
0.68544483 0.37998736 0.19811936
0.49702755 0.27996038 0.18691238
0.53680774 0.22118996 0.19392099
position of ions in cartesian coordinates (Angst):
11.02241760 11.41925580 6.18465450
10.89850920 9.18506120 8.36084460
13.75615890 9.97991960 5.89747170
18.72765690 12.43773980 5.26040355
17.73840870 10.54275260 7.55028555
19.06758090 14.54340260 7.57080315
10.33659510 10.88858640 7.84121685
12.86480160 11.62060340 6.11901450
7.17588150 10.94380800 8.35236975
5.90883660 9.21691340 10.47954285
6.59787000 8.02843100 7.74012045
17.43753600 11.19715280 5.82555690
18.53373120 14.20451500 5.81274045
17.22960540 8.68859320 3.72520215
16.29494100 5.99882860 4.72328340
19.24175160 6.61725500 4.75045575
10.72625970 12.02331840 8.97954480
8.67752460 10.85208980 7.73566515
13.26296160 12.33009520 7.59350445
13.23582390 12.67146060 4.88378775
15.98269080 12.00195820 5.74911075
17.42264670 9.90668800 4.81825155
16.88606430 14.50870240 5.64051330
19.35610290 15.19247380 4.76342715
6.58207140 9.38208280 8.86690920
6.41488680 8.44918920 6.08271000
4.39482630 9.99614520 10.78342605
17.60432520 7.12622640 4.37147895
20.47132920 7.54373000 3.98061000
15.58223520 5.13814520 3.41889585
10.73456880 10.70547740 5.39743020
10.56708570 12.38755260 5.92614240
11.62209420 12.38902040 8.83522260
10.63999590 8.41159040 7.62169455
10.42797840 8.90680440 9.31704360
11.98975260 9.15866020 8.51093775
14.83200360 10.16649720 5.85486900
13.47929310 9.50024160 4.94508165
13.56984630 9.27472280 6.72087525
14.19055440 12.59903380 7.69838325
14.18334690 12.65556200 4.64972205
7.12041210 11.82853720 9.55768560
6.30484050 11.50650700 7.27952310
5.70830910 7.75445260 10.69374060
6.85541010 9.80035200 11.47048140
7.89572760 7.29639180 7.82824935
5.46955620 7.13625600 8.14038390
7.22571240 8.74568540 5.54501415
5.57663970 8.92092180 5.75249085
4.37234580 10.98859520 11.00589060
3.55520610 9.72138180 10.27908645
19.73091900 12.07461340 5.53840755
18.67649730 12.44820580 4.15566375
16.09884390 12.98833340 5.68609470
18.69963570 10.00599400 7.60151535
16.94563860 9.83786100 7.84647600
17.75891130 11.35517540 8.29328220
18.90952800 15.59892340 7.84240635
20.13503640 14.31491260 7.71009210
18.49810380 13.93198140 8.28695490
16.56147570 15.42101420 5.59387170
19.89331200 15.90556980 5.13852060
15.80105190 8.64712400 3.29341800
18.10765770 9.00822900 2.56314990
16.89490350 4.98408040 5.63981640
15.19140780 6.75936420 5.37157050
19.52102100 6.73956600 6.21245745
19.35804000 5.18941820 4.32719970
20.87457270 8.35623760 4.43633730
20.56334490 7.59974720 2.97179040
14.91082650 5.59920760 2.80368570
16.10423220 4.42379920 2.90881485
--------------------------------------------------------------------------------------------------------
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 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2385
Maximum index for augmentation-charges 4249 (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) : 0.1627894E+04 (-0.4227756E+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 = 16320.39604356
-Hartree energ DENC = -21836.63890306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25955911
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00807186
eigenvalues EBANDS = -925.98024221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1627.89448144 eV
energy without entropy = 1627.88640958 energy(sigma->0) = 1627.89179082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1324742E+04 (-0.1246288E+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 = 16320.39604356
-Hartree energ DENC = -21836.63890306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25955911
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04018621
eigenvalues EBANDS = -2250.67405126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.15241433 eV
energy without entropy = 303.19260054 energy(sigma->0) = 303.16580973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6550779E+03 (-0.6489966E+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 = 16320.39604356
-Hartree energ DENC = -21836.63890306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25955911
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02119068
eigenvalues EBANDS = -2905.81334997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.92550749 eV
energy without entropy = -351.94669817 energy(sigma->0) = -351.93257105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8094916E+02 (-0.8059861E+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 = 16320.39604356
-Hartree energ DENC = -21836.63890306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25955911
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03357536
eigenvalues EBANDS = -2986.77489898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.87467183 eV
energy without entropy = -432.90824719 energy(sigma->0) = -432.88586361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1917237E+01 (-0.1913501E+01)
number of electron 184.0000036 magnetization
augmentation part 8.2864959 magnetization
Broyden mixing:
rms(total) = 0.42588E+01 rms(broyden)= 0.42563E+01
rms(prec ) = 0.44181E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -21836.63890306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25955911
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03377586
eigenvalues EBANDS = -2988.69233666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79190900 eV
energy without entropy = -434.82568486 energy(sigma->0) = -434.80316762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4576624E+02 (-0.1482719E+02)
number of electron 184.0000036 magnetization
augmentation part 6.4102461 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22261.10066351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.47580368
PAW double counting = 10130.65066955 -9985.15574200
entropy T*S EENTRO = 0.04305285
eigenvalues EBANDS = -2538.57653471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02566499 eV
energy without entropy = -389.06871784 energy(sigma->0) = -389.04001594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3479557E+01 (-0.1254829E+01)
number of electron 184.0000036 magnetization
augmentation part 6.1127548 magnetization
Broyden mixing:
rms(total) = 0.10341E+01 rms(broyden)= 0.10339E+01
rms(prec ) = 0.10588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
1.2924 1.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22402.26887986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.70637040
PAW double counting = 15066.70692534 -14921.96155311
entropy T*S EENTRO = 0.04566134
eigenvalues EBANDS = -2401.41238137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54610810 eV
energy without entropy = -385.59176944 energy(sigma->0) = -385.56132855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1429339E+01 (-0.1853128E+00)
number of electron 184.0000036 magnetization
augmentation part 6.2104018 magnetization
Broyden mixing:
rms(total) = 0.41940E+00 rms(broyden)= 0.41934E+00
rms(prec ) = 0.43817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
2.3080 1.0823 1.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22474.13971720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.64839120
PAW double counting = 17276.36995664 -17131.84326273
entropy T*S EENTRO = 0.04640387
eigenvalues EBANDS = -2331.83629032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11676939 eV
energy without entropy = -384.16317325 energy(sigma->0) = -384.13223734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5272027E+00 (-0.1140911E+00)
number of electron 184.0000035 magnetization
augmentation part 6.1769666 magnetization
Broyden mixing:
rms(total) = 0.13329E+00 rms(broyden)= 0.13306E+00
rms(prec ) = 0.15449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
2.3175 1.0637 1.0637 0.7400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22559.31351423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94548632
PAW double counting = 18983.04314459 -18838.83592259
entropy T*S EENTRO = 0.03895894
eigenvalues EBANDS = -2250.10546890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58956671 eV
energy without entropy = -383.62852565 energy(sigma->0) = -383.60255303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6022977E-01 (-0.3905366E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1731957 magnetization
Broyden mixing:
rms(total) = 0.10964E+00 rms(broyden)= 0.10937E+00
rms(prec ) = 0.12659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
2.3016 1.1468 0.8955 0.8955 0.5032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22571.82982922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25702680
PAW double counting = 19021.08776394 -18876.84897087
entropy T*S EENTRO = 0.04206748
eigenvalues EBANDS = -2237.87514423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52933695 eV
energy without entropy = -383.57140443 energy(sigma->0) = -383.54335944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1931049E-01 (-0.2756982E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1682900 magnetization
Broyden mixing:
rms(total) = 0.83591E-01 rms(broyden)= 0.83241E-01
rms(prec ) = 0.99139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
2.2166 1.5932 1.0577 1.0577 0.4554 0.4554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22579.93303826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40814875
PAW double counting = 19021.25759830 -18876.98903242
entropy T*S EENTRO = 0.04441883
eigenvalues EBANDS = -2229.93587081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51002645 eV
energy without entropy = -383.55444528 energy(sigma->0) = -383.52483273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3180936E-01 (-0.3190173E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1677443 magnetization
Broyden mixing:
rms(total) = 0.49544E-01 rms(broyden)= 0.49528E-01
rms(prec ) = 0.64746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
2.2422 2.2422 1.1004 1.1004 0.8581 0.5066 0.5066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22594.33726403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65443481
PAW double counting = 19011.39679821 -18867.07287418
entropy T*S EENTRO = 0.04592709
eigenvalues EBANDS = -2215.80298815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47821709 eV
energy without entropy = -383.52414419 energy(sigma->0) = -383.49352612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1664910E-01 (-0.8066234E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1661610 magnetization
Broyden mixing:
rms(total) = 0.65517E-01 rms(broyden)= 0.65242E-01
rms(prec ) = 0.76345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
2.5664 2.5664 1.1275 1.1275 1.0313 0.5236 0.5236 0.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22616.40710414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04370413
PAW double counting = 19009.35858500 -18864.97988766
entropy T*S EENTRO = 0.04433250
eigenvalues EBANDS = -2194.15894698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46156799 eV
energy without entropy = -383.50590050 energy(sigma->0) = -383.47634549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.9242476E-02 (-0.6162085E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1648932 magnetization
Broyden mixing:
rms(total) = 0.27668E-01 rms(broyden)= 0.27268E-01
rms(prec ) = 0.35509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
2.8047 2.6075 1.0900 1.0900 1.0496 0.5114 0.5114 0.6646 0.5472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22629.54295717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24323317
PAW double counting = 19002.67062650 -18858.26251349
entropy T*S EENTRO = 0.04668066
eigenvalues EBANDS = -2181.24514434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45232552 eV
energy without entropy = -383.49900618 energy(sigma->0) = -383.46788574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3946574E-02 (-0.1382692E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1630926 magnetization
Broyden mixing:
rms(total) = 0.17968E-01 rms(broyden)= 0.17919E-01
rms(prec ) = 0.25311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
3.3969 2.5088 1.1725 1.1024 1.1024 0.8687 0.8687 0.5033 0.5033 0.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22636.85819621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33179248
PAW double counting = 18988.38437837 -18843.96837163
entropy T*S EENTRO = 0.04563480
eigenvalues EBANDS = -2174.02925906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45627209 eV
energy without entropy = -383.50190689 energy(sigma->0) = -383.47148369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8362717E-02 (-0.6063587E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1623387 magnetization
Broyden mixing:
rms(total) = 0.16283E-01 rms(broyden)= 0.16213E-01
rms(prec ) = 0.20760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
3.8535 2.4804 2.0415 1.1513 1.0519 1.0519 0.8100 0.8100 0.5039 0.5039
0.4880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22647.13861301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42778483
PAW double counting = 18965.84941471 -18821.42136904
entropy T*S EENTRO = 0.04710753
eigenvalues EBANDS = -2163.86670899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46463481 eV
energy without entropy = -383.51174234 energy(sigma->0) = -383.48033732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1422106E-01 (-0.6260636E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1610379 magnetization
Broyden mixing:
rms(total) = 0.80642E-02 rms(broyden)= 0.80037E-02
rms(prec ) = 0.10770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
4.9752 2.5446 2.4095 1.1378 0.9393 0.9393 1.0012 1.0012 0.7988 0.5049
0.5049 0.4882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22655.98776802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48792050
PAW double counting = 18955.48328177 -18811.05855852
entropy T*S EENTRO = 0.04686385
eigenvalues EBANDS = -2155.08834462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47885587 eV
energy without entropy = -383.52571972 energy(sigma->0) = -383.49447715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9183488E-02 (-0.2666050E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1614649 magnetization
Broyden mixing:
rms(total) = 0.56509E-02 rms(broyden)= 0.56465E-02
rms(prec ) = 0.70867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4252
5.2470 2.5221 2.5221 1.1716 1.0174 1.0174 1.0291 1.0291 0.7371 0.7371
0.5048 0.5048 0.4883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22661.07133005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50274905
PAW double counting = 18946.79263956 -18802.36499367
entropy T*S EENTRO = 0.04792168
eigenvalues EBANDS = -2150.03277508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48803936 eV
energy without entropy = -383.53596104 energy(sigma->0) = -383.50401325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6794188E-02 (-0.8858874E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1616071 magnetization
Broyden mixing:
rms(total) = 0.46142E-02 rms(broyden)= 0.46113E-02
rms(prec ) = 0.56126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
5.6685 2.6992 2.5219 1.3159 1.1517 1.1517 1.0009 1.0009 0.8758 0.8758
0.7708 0.5047 0.5047 0.4880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22662.46527354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49775887
PAW double counting = 18951.62057150 -18807.19254609
entropy T*S EENTRO = 0.04834828
eigenvalues EBANDS = -2148.64144173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49483355 eV
energy without entropy = -383.54318183 energy(sigma->0) = -383.51094964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5412365E-02 (-0.2356679E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1615750 magnetization
Broyden mixing:
rms(total) = 0.33599E-02 rms(broyden)= 0.33583E-02
rms(prec ) = 0.41931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
6.8100 3.0679 2.3002 2.0887 1.1741 1.1741 1.0365 1.0365 0.8640 0.8640
0.8232 0.8232 0.5047 0.5047 0.4883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22663.61361912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49312235
PAW double counting = 18957.11458508 -18812.68538745
entropy T*S EENTRO = 0.04862102
eigenvalues EBANDS = -2147.49531694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50024591 eV
energy without entropy = -383.54886693 energy(sigma->0) = -383.51645292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5020443E-02 (-0.3902234E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1614867 magnetization
Broyden mixing:
rms(total) = 0.32711E-02 rms(broyden)= 0.32480E-02
rms(prec ) = 0.37762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6266
7.3241 3.4596 2.3714 2.3714 1.3350 1.0290 1.0290 1.0800 1.0315 1.0315
0.8418 0.8418 0.5048 0.5048 0.7819 0.4885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22664.66523796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48684464
PAW double counting = 18959.96549702 -18815.53464276
entropy T*S EENTRO = 0.04938797
eigenvalues EBANDS = -2146.44486442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50526635 eV
energy without entropy = -383.55465433 energy(sigma->0) = -383.52172901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2945519E-02 (-0.2923029E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1611810 magnetization
Broyden mixing:
rms(total) = 0.14218E-02 rms(broyden)= 0.14171E-02
rms(prec ) = 0.18131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
7.6047 3.7800 2.3281 2.3281 1.6444 1.0486 1.0486 1.1455 0.5047 0.5047
0.9840 0.9840 0.8832 0.8832 0.4884 0.7964 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22665.04652265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48320715
PAW double counting = 18962.36753581 -18817.93692922
entropy T*S EENTRO = 0.04996440
eigenvalues EBANDS = -2146.06321650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50821187 eV
energy without entropy = -383.55817627 energy(sigma->0) = -383.52486667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.9881421E-03 (-0.1365738E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1610678 magnetization
Broyden mixing:
rms(total) = 0.15628E-02 rms(broyden)= 0.15592E-02
rms(prec ) = 0.18763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
7.6425 3.7896 2.3570 2.3570 1.5757 1.2004 1.0154 1.0154 0.9778 0.9778
0.8845 0.8845 0.5047 0.5047 0.7192 0.7192 0.4884 0.4140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22665.21999990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48132387
PAW double counting = 18961.88409926 -18817.45356995
entropy T*S EENTRO = 0.05052627
eigenvalues EBANDS = -2145.88932872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50920001 eV
energy without entropy = -383.55972628 energy(sigma->0) = -383.52604210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1726507E-03 (-0.1113059E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1611107 magnetization
Broyden mixing:
rms(total) = 0.14695E-02 rms(broyden)= 0.14690E-02
rms(prec ) = 0.18063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
7.6424 3.7880 2.3489 2.3489 1.6176 1.1816 1.0146 1.0146 1.0069 1.0069
0.8720 0.8720 0.5047 0.5047 0.7312 0.7312 0.4884 0.4763 0.4763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22665.26762172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48104625
PAW double counting = 18961.66498340 -18817.23427454
entropy T*S EENTRO = 0.05069296
eigenvalues EBANDS = -2145.84194816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50937267 eV
energy without entropy = -383.56006562 energy(sigma->0) = -383.52627032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5655399E-04 (-0.2443905E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1611026 magnetization
Broyden mixing:
rms(total) = 0.14462E-02 rms(broyden)= 0.14461E-02
rms(prec ) = 0.17944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
7.6380 3.7933 2.3963 2.3963 1.0979 1.4010 1.2494 0.8131 0.8131 0.9784
0.9784 0.9932 0.9932 0.8942 0.8942 0.5047 0.5047 0.4885 0.7449 0.7449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22665.28939199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48115063
PAW double counting = 18961.54243175 -18817.11172417
entropy T*S EENTRO = 0.05080744
eigenvalues EBANDS = -2145.82045202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50942922 eV
energy without entropy = -383.56023666 energy(sigma->0) = -383.52636503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.5063962E-04 (-0.1511907E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1610838 magnetization
Broyden mixing:
rms(total) = 0.14981E-02 rms(broyden)= 0.14980E-02
rms(prec ) = 0.18200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
7.6562 3.8342 1.8883 2.3856 2.3856 1.3504 1.3504 0.7915 0.7915 1.0083
1.0083 0.9483 0.9483 0.9744 0.8657 0.8014 0.8014 0.5047 0.5047 0.4884
0.4406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22665.25976291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48106199
PAW double counting = 18961.59914961 -18817.16842555
entropy T*S EENTRO = 0.05059686
eigenvalues EBANDS = -2145.84974774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50937858 eV
energy without entropy = -383.55997544 energy(sigma->0) = -383.52624420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.3698729E-04 (-0.3918369E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1610775 magnetization
Broyden mixing:
rms(total) = 0.16106E-02 rms(broyden)= 0.16101E-02
rms(prec ) = 0.19069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6018
7.7886 3.0860 3.9167 2.4162 2.4162 1.1844 1.1844 1.4256 1.1052 1.1052
1.2046 0.5047 0.5047 1.0013 1.0013 0.9199 0.9199 0.8460 0.8460 0.4885
0.7579 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22665.22755328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48087251
PAW double counting = 18961.67607211 -18817.24536059
entropy T*S EENTRO = 0.05029416
eigenvalues EBANDS = -2145.88141566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50934159 eV
energy without entropy = -383.55963575 energy(sigma->0) = -383.52610631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.3007754E-03 (-0.4094492E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1611271 magnetization
Broyden mixing:
rms(total) = 0.14510E-02 rms(broyden)= 0.14493E-02
rms(prec ) = 0.17234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6225
7.9109 3.5986 4.0080 2.4304 2.4304 1.3526 1.3526 1.5898 1.0236 1.0236
1.1650 1.1650 1.0399 1.0399 0.8789 0.8789 0.5047 0.5047 0.8057 0.8057
0.4885 0.7073 0.6131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22665.21394903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47992649
PAW double counting = 18961.08040344 -18816.64916471
entropy T*S EENTRO = 0.04963781
eigenvalues EBANDS = -2145.89424553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50964237 eV
energy without entropy = -383.55928018 energy(sigma->0) = -383.52618830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4274446E-03 (-0.4557577E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1611506 magnetization
Broyden mixing:
rms(total) = 0.12562E-02 rms(broyden)= 0.12541E-02
rms(prec ) = 0.14709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6901
8.3763 3.9892 4.5119 2.8227 2.5859 2.1183 1.0747 1.0747 1.2629 1.2629
1.1058 1.1058 1.1338 1.1338 0.5047 0.5047 0.8537 0.8537 0.8925 0.7720
0.7720 0.7751 0.4885 0.5857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22665.24114444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47920108
PAW double counting = 18960.23829037 -18815.80682079
entropy T*S EENTRO = 0.04928353
eigenvalues EBANDS = -2145.86662872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51006981 eV
energy without entropy = -383.55935335 energy(sigma->0) = -383.52649766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.4887003E-03 (-0.4862089E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1612475 magnetization
Broyden mixing:
rms(total) = 0.17021E-02 rms(broyden)= 0.17007E-02
rms(prec ) = 0.18462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6930
8.5882 4.2675 4.9887 2.8456 2.4513 2.0914 1.2031 1.2031 1.1347 1.1347
1.1738 1.1738 1.1471 1.1471 0.5047 0.5047 0.8608 0.8608 0.8418 0.8418
0.7667 0.7667 0.7490 0.4885 0.5897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22665.31479978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47807704
PAW double counting = 18959.19169876 -18814.76004669
entropy T*S EENTRO = 0.04897499
eigenvalues EBANDS = -2145.79221199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51055851 eV
energy without entropy = -383.55953350 energy(sigma->0) = -383.52688351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4884814E-04 (-0.2719711E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1611948 magnetization
Broyden mixing:
rms(total) = 0.14369E-02 rms(broyden)= 0.14363E-02
rms(prec ) = 0.15874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6281
8.5882 4.9895 4.2651 2.8464 2.4521 2.0906 1.2025 1.2025 1.1350 1.1350
1.1728 1.1728 1.1477 1.1477 0.5047 0.5047 0.8613 0.8613 0.8415 0.8415
0.7665 0.7665 0.7489 0.4885 0.5896 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22665.31080108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47797761
PAW double counting = 18959.80222601 -18815.37082719
entropy T*S EENTRO = 0.04871161
eigenvalues EBANDS = -2145.79564348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51060736 eV
energy without entropy = -383.55931897 energy(sigma->0) = -383.52684457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5450160E-05 (-0.2836961E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1611948 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.39604356
-Hartree energ DENC = -22665.31000299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47799270
PAW double counting = 18959.84238721 -18815.41101886
entropy T*S EENTRO = 0.04867753
eigenvalues EBANDS = -2145.79639756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51061281 eV
energy without entropy = -383.55929034 energy(sigma->0) = -383.52683865
--------------------------------------------------------------------------------------------------------
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 -57.1494 2 -57.2350 3 -57.1869 4 -57.9932 5 -57.8790
6 -58.3508 7 -92.8699 8 -92.8746 9 -93.1002 10 -92.9602
11 -92.9283 12 -93.5764 13 -93.9506 14 -93.4053 15 -93.0112
16 -93.1174 17 -79.1800 18 -79.6750 19 -79.8480 20 -79.4807
21 -80.0130 22 -80.1284 23 -80.9978 24 -80.6111 25 -72.1165
26 -72.3205 27 -72.4858 28 -72.1458 29 -72.5957 30 -72.3796
31 -41.3129 32 -41.2292 33 -43.2854 34 -41.0539 35 -41.0163
36 -41.0659 37 -41.0319 38 -41.0366 39 -41.0544 40 -44.1823
41 -43.7446 42 -39.8727 43 -39.7833 44 -39.9730 45 -39.9685
46 -39.8931 47 -39.9458 48 -43.0189 49 -43.0441 50 -43.1617
51 -43.1818 52 -42.0960 53 -42.0313 54 -43.8387 55 -41.6600
56 -41.6091 57 -41.7075 58 -42.1675 59 -42.1386 60 -42.1192
61 -45.2830 62 -45.0385 63 -40.1522 64 -40.1142 65 -40.0870
66 -40.0551 67 -40.0622 68 -40.0540 69 -43.3482 70 -43.3247
71 -43.0695 72 -43.0808
E-fermi : -5.3303 XC(G=0): -1.0401 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5116 2.00000
2 -24.9187 2.00000
3 -24.5615 2.00000
4 -24.3445 2.00000
5 -24.0189 2.00000
6 -23.9506 2.00000
7 -23.7448 2.00000
8 -23.4267 2.00000
9 -20.7742 2.00000
10 -20.6478 2.00000
11 -20.5109 2.00000
12 -20.4688 2.00000
13 -19.7788 2.00000
14 -19.6638 2.00000
15 -17.6339 2.00000
16 -17.1313 2.00000
17 -16.7646 2.00000
18 -16.7184 2.00000
19 -16.2351 2.00000
20 -15.9474 2.00000
21 -14.2121 2.00000
22 -13.8104 2.00000
23 -13.4849 2.00000
24 -13.0837 2.00000
25 -12.9769 2.00000
26 -12.8886 2.00000
27 -12.7264 2.00000
28 -12.5999 2.00000
29 -12.2195 2.00000
30 -12.1022 2.00000
31 -11.7572 2.00000
32 -11.6908 2.00000
33 -11.5935 2.00000
34 -11.5012 2.00000
35 -11.4623 2.00000
36 -11.4337 2.00000
37 -10.9312 2.00000
38 -10.5880 2.00000
39 -10.4601 2.00000
40 -10.4111 2.00000
41 -10.2148 2.00000
42 -10.1152 2.00000
43 -9.8623 2.00000
44 -9.8034 2.00000
45 -9.7527 2.00000
46 -9.7203 2.00000
47 -9.6496 2.00000
48 -9.5763 2.00000
49 -9.5045 2.00000
50 -9.4733 2.00000
51 -9.3029 2.00000
52 -9.2141 2.00000
53 -9.1728 2.00000
54 -9.0915 2.00000
55 -8.9668 2.00000
56 -8.9060 2.00000
57 -8.8071 2.00000
58 -8.7784 2.00000
59 -8.6450 2.00000
60 -8.5272 2.00000
61 -8.5152 2.00000
62 -8.5055 2.00000
63 -8.4346 2.00000
64 -8.3317 2.00000
65 -8.2338 2.00000
66 -8.1940 2.00000
67 -8.0334 2.00000
68 -7.8575 2.00000
69 -7.7990 2.00000
70 -7.6462 2.00000
71 -7.6157 2.00000
72 -7.4750 2.00000
73 -7.4472 2.00000
74 -7.3877 2.00000
75 -7.2649 2.00000
76 -7.2477 2.00000
77 -7.2411 2.00000
78 -7.1736 2.00000
79 -7.0144 2.00000
80 -6.9314 2.00000
81 -6.7525 2.00000
82 -6.5700 2.00000
83 -6.4374 2.00000
84 -6.4060 2.00000
85 -6.2422 2.00000
86 -6.2268 2.00000
87 -6.1778 2.00000
88 -5.7349 2.01483
89 -5.7116 2.02140
90 -5.5370 2.05646
91 -5.5154 2.03113
92 -5.4588 1.87618
93 -1.0923 -0.00000
94 -0.5983 -0.00000
95 -0.4371 -0.00000
96 -0.3672 -0.00000
97 -0.3272 -0.00000
98 -0.2146 -0.00000
99 -0.1136 -0.00000
100 0.1051 0.00000
101 0.1443 0.00000
102 0.1507 0.00000
103 0.1930 0.00000
104 0.2903 0.00000
105 0.3313 0.00000
106 0.3774 0.00000
107 0.4299 0.00000
108 0.4572 0.00000
109 0.4973 0.00000
110 0.5281 0.00000
111 0.5526 0.00000
112 0.6021 0.00000
113 0.6323 0.00000
114 0.6389 0.00000
115 0.7098 0.00000
116 0.7253 0.00000
117 0.7420 0.00000
118 0.7780 0.00000
119 0.8202 0.00000
120 0.8651 0.00000
121 0.8917 0.00000
122 0.9224 0.00000
123 0.9514 0.00000
124 0.9567 0.00000
125 0.9867 0.00000
126 1.0278 0.00000
127 1.0480 0.00000
128 1.0735 0.00000
129 1.0885 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
10.154 13.502 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.502 17.952 0.001 -0.004 -0.002 -0.003 0.012 0.006
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 8.392 0.004
-0.001 -0.002 0.001 -0.002 -4.287 -0.002 0.004 8.389
-0.002 -0.003 8.401 0.004 -0.002 -18.572 -0.008 0.004
0.009 0.012 0.004 8.392 0.004 -0.008 -18.556 -0.007
0.005 0.006 -0.002 0.004 8.389 0.004 -0.007 -18.548
total augmentation occupancy for first ion, spin component: 1
7.354 -3.131 0.058 -0.172 -0.097 0.008 -0.027 -0.015
-3.131 1.358 -0.042 0.138 0.076 -0.004 0.015 0.008
0.058 -0.042 1.600 -0.003 0.000 0.140 0.004 -0.003
-0.172 0.138 -0.003 1.605 -0.011 0.004 0.131 0.003
-0.097 0.076 0.000 -0.011 1.612 -0.003 0.003 0.127
0.008 -0.004 0.140 0.004 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.004 0.131 0.003 0.001 0.011 0.000
-0.015 0.008 -0.003 0.003 0.127 -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 4619.66213 5752.02256 5948.69896 1652.06104 975.47294 -2197.77429
Hartree 6366.66490 7820.83504 8478.09048 1388.82152 804.07841 -2013.97538
E(xc) -723.19736 -723.93545 -725.23253 0.72830 0.40718 -0.20181
Local -12920.99833-15550.27626-16462.32505 -3015.35671 -1751.79915 4215.90029
n-local -65.85676 -62.52985 -66.29598 0.42902 0.45734 0.43915
augment 8.27623 9.75855 13.50708 -1.31622 -1.12162 -0.10257
Kinetic 2693.99379 2729.77371 2789.27764 -23.55141 -27.58947 -4.52425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.6926549 -11.5889627 -11.5166499 1.8155332 -0.0943740 -0.2388499
in kB -1.5474638 -2.0630637 -2.0501906 0.3232007 -0.0168004 -0.0425200
external PRESSURE = -1.8869060 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.120E+03 -.330E+02 0.113E+03 -.119E+03 0.323E+02 -.110E+03 -.147E+01 0.628E+00 -.297E+01 -.775E-03 -.749E-03 -.100E-01
0.219E+01 0.155E+03 -.774E+02 -.328E+01 -.152E+03 0.765E+02 0.114E+01 -.295E+01 0.934E+00 -.210E-02 -.116E-01 0.279E-02
0.375E+02 0.134E+03 0.285E+02 -.387E+02 -.131E+03 -.280E+02 0.109E+01 -.262E+01 -.482E+00 0.991E-02 -.584E-02 -.513E-02
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-.781E+02 0.386E+02 -.390E+02 0.827E+02 -.412E+02 0.393E+02 -.465E+01 0.265E+01 -.292E+00 0.580E-03 -.970E-03 -.763E-03
0.170E+02 0.517E+02 -.565E+02 -.209E+02 -.551E+02 0.579E+02 0.386E+01 0.347E+01 -.148E+01 0.198E-02 -.742E-03 -.586E-03
-.253E+02 -.290E+02 -.777E+02 0.254E+02 0.329E+02 0.814E+02 -.874E-01 -.390E+01 -.366E+01 0.115E-02 -.104E-02 -.488E-03
-.159E+02 -.772E+02 -.412E+02 0.152E+02 0.823E+02 0.426E+02 0.762E+00 -.512E+01 -.140E+01 0.531E-03 -.836E-03 -.147E-03
-.873E+02 -.608E+01 -.332E+02 0.925E+02 0.497E+01 0.339E+02 -.522E+01 0.112E+01 -.744E+00 -.440E-03 -.230E-03 -.815E-04
-.309E+00 0.612E+01 -.712E+02 -.246E+01 -.908E+01 0.748E+02 0.277E+01 0.297E+01 -.356E+01 0.993E-03 0.558E-05 -.501E-03
0.402E+02 -.125E+03 0.895E+01 -.432E+02 0.132E+03 -.941E+01 0.299E+01 -.778E+01 0.458E+00 0.110E-02 -.700E-03 -.292E-03
-.829E+02 -.965E+02 -.178E+02 0.876E+02 0.103E+03 0.207E+02 -.471E+01 -.620E+01 -.299E+01 -.436E-03 -.117E-02 -.841E-03
0.350E+02 0.995E+01 0.464E+02 -.380E+02 -.998E+01 -.473E+02 0.296E+01 0.484E-01 0.903E+00 0.210E-02 -.519E-03 -.246E-03
-.320E+02 -.451E+01 0.642E+02 0.338E+02 0.518E+01 -.666E+02 -.182E+01 -.660E+00 0.241E+01 0.113E-02 -.901E-03 0.636E-03
-.128E+02 0.540E+02 -.349E+02 0.139E+02 -.561E+02 0.368E+02 -.117E+01 0.211E+01 -.190E+01 0.156E-02 0.927E-03 -.338E-03
0.340E+02 0.192E+02 -.230E+02 -.364E+02 -.176E+02 0.244E+02 0.232E+01 -.157E+01 -.138E+01 0.225E-02 -.331E-03 -.647E-03
-.375E+02 0.242E+02 -.494E+02 0.381E+02 -.240E+02 0.525E+02 -.570E+00 -.224E+00 -.301E+01 0.503E-03 0.141E-03 -.138E-02
-.324E+02 0.597E+02 0.877E+01 0.327E+02 -.626E+02 -.962E+01 -.276E+00 0.294E+01 0.850E+00 0.673E-03 0.168E-02 0.270E-03
-.758E+02 -.480E+02 -.252E+02 0.788E+02 0.537E+02 0.285E+02 -.294E+01 -.574E+01 -.328E+01 -.296E-03 -.553E-03 -.106E-03
-.477E+02 0.621E+01 0.876E+02 0.484E+02 -.585E+01 -.949E+02 -.713E+00 -.347E+00 0.722E+01 -.154E-03 -.532E-04 0.343E-03
0.599E+02 -.421E+01 0.610E+02 -.646E+02 0.731E+01 -.651E+02 0.476E+01 -.316E+01 0.423E+01 0.200E-02 0.884E-04 0.769E-03
-.308E+02 0.778E+02 0.505E+02 0.343E+02 -.828E+02 -.539E+02 -.357E+01 0.503E+01 0.349E+01 0.732E-03 0.158E-02 0.899E-03
-----------------------------------------------------------------------------------------------
-.102E+03 -.549E+02 0.597E+01 0.270E-12 -.185E-12 0.284E-12 0.102E+03 0.550E+02 -.589E+01 0.772E-01 -.945E-01 -.641E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02242 11.41926 6.18465 -0.018013 -0.009533 0.035987
10.89851 9.18506 8.36084 0.043333 -0.052745 0.043731
13.75616 9.97992 5.89747 -0.094742 0.024205 -0.010087
18.72766 12.43774 5.26040 0.010352 0.000114 0.016195
17.73841 10.54275 7.55029 0.018352 0.024414 -0.018005
19.06758 14.54340 7.57080 0.009936 0.012158 0.020090
10.33660 10.88859 7.84122 -0.271660 -0.033435 -0.024619
12.86480 11.62060 6.11901 0.174888 -0.157260 -0.036553
7.17588 10.94381 8.35237 -0.225823 0.067856 0.080379
5.90884 9.21691 10.47954 0.021441 -0.019354 0.006757
6.59787 8.02843 7.74012 -0.000373 -0.018486 0.007598
17.43754 11.19715 5.82556 0.087186 -0.028060 0.040768
18.53373 14.20451 5.81274 0.076328 -0.043292 -0.021037
17.22961 8.68859 3.72520 0.036188 0.044534 0.103225
16.29494 5.99883 4.72328 0.041587 0.041768 -0.009850
19.24175 6.61726 4.75046 0.013705 0.064768 -0.040725
10.72626 12.02332 8.97954 -0.043241 0.012875 0.047598
8.67752 10.85209 7.73567 0.382906 -0.023584 -0.056031
13.26296 12.33010 7.59350 -0.035690 -0.039176 0.109488
13.23582 12.67146 4.88379 0.059450 -0.041727 -0.109813
15.98269 12.00196 5.74911 -0.003503 0.300815 -0.003353
17.42265 9.90669 4.81825 -0.053786 -0.015544 -0.080059
16.88606 14.50870 5.64051 0.066934 0.018382 0.001503
19.35610 15.19247 4.76343 0.031836 0.055789 -0.035754
6.58207 9.38208 8.86691 -0.009550 -0.010629 0.004192
6.41489 8.44919 6.08271 0.011310 -0.001735 0.003786
4.39483 9.99615 10.78343 0.027737 -0.000471 0.001673
17.60433 7.12623 4.37148 -0.002527 0.038117 0.017208
20.47133 7.54373 3.98061 -0.034942 -0.033535 0.086314
15.58224 5.13815 3.41890 -0.052736 -0.095391 -0.215586
10.73457 10.70548 5.39743 -0.046789 -0.038461 -0.033379
10.56709 12.38755 5.92614 -0.077825 0.071973 -0.015203
11.62209 12.38902 8.83522 0.054384 0.024629 -0.005752
10.64000 8.41159 7.62169 -0.007666 0.008027 -0.005676
10.42798 8.90680 9.31704 -0.000242 0.008159 -0.016720
11.98975 9.15866 8.51094 -0.042892 0.004501 -0.000738
14.83200 10.16650 5.85487 -0.031942 -0.086064 0.010584
13.47929 9.50024 4.94508 -0.097405 -0.025497 0.071299
13.56985 9.27472 6.72088 -0.116641 -0.003221 -0.052237
14.19055 12.59903 7.69838 -0.001469 -0.075199 -0.036993
14.18335 12.65556 4.64972 -0.124137 -0.098973 -0.003228
7.12041 11.82854 9.55769 -0.001496 -0.008961 -0.010350
6.30484 11.50651 7.27952 -0.004137 -0.007845 0.012552
5.70831 7.75445 10.69374 0.005556 0.015968 -0.002256
6.85541 9.80035 11.47048 0.002812 0.002829 -0.011503
7.89573 7.29639 7.82825 -0.000128 0.003860 0.001906
5.46956 7.13626 8.14038 0.001943 0.010368 -0.003944
7.22571 8.74569 5.54501 0.002610 0.000581 -0.002242
5.57664 8.92092 5.75249 -0.011718 0.011658 -0.004774
4.37235 10.98860 11.00589 0.002593 0.017561 0.002147
3.55521 9.72138 10.27909 -0.018934 -0.007651 -0.011108
19.73092 12.07461 5.53841 0.046593 0.056511 -0.059165
18.67650 12.44821 4.15566 0.077957 0.008741 0.028029
16.09884 12.98833 5.68609 0.078439 -0.190399 0.019298
18.69964 10.00599 7.60152 -0.041142 0.015692 0.017788
16.94564 9.83786 7.84648 0.015292 0.024463 -0.030191
17.75891 11.35518 8.29328 0.013810 -0.016639 0.003757
18.90953 15.59892 7.84241 0.002281 0.005042 0.008413
20.13504 14.31491 7.71009 0.011789 -0.000245 0.016737
18.49810 13.93198 8.28695 0.001689 -0.000121 -0.008067
16.56148 15.42101 5.59387 0.004157 0.022470 -0.007601
19.89331 15.90557 5.13852 0.028322 0.049881 -0.002384
15.80105 8.64712 3.29342 -0.000497 0.015696 0.006329
18.10766 9.00823 2.56315 -0.006082 0.010139 0.007434
16.89490 4.98408 5.63982 -0.001507 0.001324 0.010029
15.19141 6.75936 5.37157 -0.011580 0.002014 0.004011
19.52102 6.73957 6.21246 0.003577 0.001765 0.010292
19.35804 5.18942 4.32720 -0.003779 0.002053 0.002850
20.87457 8.35624 4.43634 0.007606 0.008556 0.000972
20.56334 7.59975 2.97179 0.001859 0.008528 -0.063082
14.91083 5.59921 2.80369 0.095823 -0.062022 0.093663
16.10423 4.42380 2.90881 -0.077972 0.126472 0.093482
-----------------------------------------------------------------------------------
total drift: -0.021973 -0.012078 0.012168
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5106128109 eV
energy without entropy= -383.5592903397 energy(sigma->0) = -383.52683865
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.502 0.013 2.187
2 0.672 1.505 0.017 2.194
3 0.673 1.506 0.017 2.196
4 0.671 1.495 0.013 2.180
5 0.671 1.503 0.017 2.192
6 0.671 1.506 0.017 2.194
7 0.667 0.958 0.331 1.956
8 0.673 0.960 0.315 1.948
9 0.674 0.969 0.279 1.922
10 0.679 0.981 0.235 1.895
11 0.680 0.981 0.236 1.896
12 0.664 0.960 0.338 1.962
13 0.673 0.960 0.317 1.950
14 0.671 0.961 0.274 1.907
15 0.678 0.982 0.238 1.898
16 0.678 0.978 0.238 1.895
17 1.244 2.949 0.011 4.204
18 1.233 2.980 0.004 4.218
19 1.243 2.947 0.010 4.200
20 1.247 2.940 0.011 4.197
21 1.245 2.952 0.010 4.207
22 1.230 2.987 0.004 4.220
23 1.239 2.961 0.009 4.209
24 1.245 2.946 0.011 4.202
25 0.976 2.186 0.006 3.168
26 0.962 2.239 0.014 3.215
27 0.965 2.230 0.014 3.209
28 0.974 2.196 0.006 3.176
29 0.959 2.245 0.014 3.218
30 0.962 2.235 0.014 3.211
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
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 0.163
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.166
38 0.161 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.159
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 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.143 0.006 0.000 0.149
55 0.161 0.002 0.000 0.163
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 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.160
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 0.152 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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.08 55.81 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 330.937
User time (sec): 325.815
System time (sec): 5.122
Elapsed time (sec): 331.122
Maximum memory used (kb): 2920592.
Average memory used (kb): N/A
Minor page faults: 242126
Major page faults: 0
Voluntary context switches: 3779