iterations/neb0_image02_iter49_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 08:23:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.398 0.262- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.127 0.458 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.559 0.579 0.505- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.66 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.456- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 23 1.67 24 1.67 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.581 0.319 0.381- 65 1.50 66 1.50 30 1.72 28 1.74
16 0.576 0.365 0.575- 67 1.49 68 1.49 28 1.76 29 1.77
17 0.272 0.524 0.170- 33 0.98 7 1.66
18 0.299 0.512 0.339- 7 1.65 9 1.65
19 0.183 0.563 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.613 0.582 0.346- 54 0.98 12 1.65
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.67
24 0.700 0.766 0.473- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.350- 51 1.01 50 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.73 15 1.74 16 1.76
29 0.612 0.384 0.663- 70 0.98 69 0.99 16 1.77
30 0.615 0.257 0.342- 71 1.02 72 1.03 15 1.72
31 0.194 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.424 0.397- 10 1.49
45 0.442 0.459 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.478 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.410- 27 1.01
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.11
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.570 0.578- 5 1.10
56 0.537 0.542 0.474- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.658 0.416 0.355- 14 1.50
64 0.685 0.401 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.50
66 0.573 0.363 0.301- 15 1.50
67 0.539 0.414 0.583- 16 1.49
68 0.559 0.295 0.588- 16 1.49
69 0.617 0.432 0.678- 29 0.99
70 0.638 0.355 0.676- 29 0.98
71 0.640 0.267 0.298- 30 1.02
72 0.625 0.218 0.384- 30 1.03
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)
0.205220200 0.528902980 0.309563580
0.256982210 0.398320040 0.261557540
0.126778530 0.457519430 0.211302160
0.655287210 0.637469580 0.502688950
0.558802130 0.579348590 0.505407670
0.605039530 0.774483300 0.502765900
0.259140270 0.491597860 0.268185750
0.158385630 0.537177930 0.228982660
0.350616610 0.541134110 0.344392870
0.439680280 0.476055980 0.344296150
0.365116000 0.423924570 0.468806390
0.615685320 0.573416300 0.455611920
0.652536740 0.723927980 0.457661900
0.646081220 0.420805630 0.451860630
0.581321370 0.319458380 0.380942280
0.575669970 0.364689720 0.574909440
0.271564340 0.523855000 0.169630140
0.299150520 0.511976290 0.338687420
0.182600000 0.562700750 0.134356810
0.123153040 0.598186860 0.256739030
0.612501680 0.581837980 0.346079710
0.635776120 0.498786530 0.479234870
0.648329350 0.713033180 0.347472020
0.700240960 0.765906940 0.472903780
0.385436050 0.478387740 0.386041170
0.335608500 0.461254260 0.554064510
0.461636460 0.555826220 0.350261280
0.600818590 0.368336780 0.468721750
0.612332810 0.384435070 0.663132130
0.615364870 0.256715020 0.342243840
0.193566260 0.500495040 0.368200540
0.213101670 0.579788140 0.333530450
0.246330830 0.544790180 0.139242010
0.251703010 0.375104080 0.327209160
0.288687800 0.379340770 0.234768180
0.230203160 0.381661840 0.216539080
0.100360380 0.463902160 0.161029780
0.111065920 0.439798120 0.273326610
0.149101660 0.417589550 0.187688680
0.164011670 0.586309240 0.091501070
0.094672200 0.585624440 0.282467810
0.367108020 0.561295250 0.254858590
0.349392030 0.599848750 0.405527730
0.463607240 0.423611550 0.396745700
0.441635030 0.458508130 0.247703040
0.333773410 0.374725580 0.428089280
0.404656530 0.389555630 0.507812620
0.304087580 0.477570770 0.542432980
0.351416100 0.492333120 0.597948590
0.484888490 0.570650090 0.304521630
0.466950000 0.578345950 0.409848860
0.651225640 0.638757690 0.575702820
0.689419880 0.619069840 0.489837950
0.625324900 0.623652440 0.323590710
0.558574030 0.570041930 0.577767210
0.537101990 0.541832540 0.473763840
0.544052030 0.628984590 0.493558550
0.604355590 0.824912930 0.473197390
0.607145410 0.780184010 0.575708750
0.572938790 0.750387530 0.487745480
0.656545270 0.750265030 0.309272280
0.700578880 0.800378490 0.517963650
0.657502620 0.415719870 0.354568290
0.685310700 0.400500150 0.506381770
0.539223030 0.287943750 0.413916480
0.572994820 0.362610490 0.301151000
0.538555990 0.413610480 0.582677420
0.559139710 0.295142940 0.587673530
0.617234520 0.432137700 0.677510450
0.637765590 0.355339480 0.676079910
0.640344830 0.267420940 0.298499010
0.625168200 0.218090750 0.383745060
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)
0.20522020 0.52890298 0.30956358
0.25698221 0.39832004 0.26155754
0.12677853 0.45751943 0.21130216
0.65528721 0.63746958 0.50268895
0.55880213 0.57934859 0.50540767
0.60503953 0.77448330 0.50276590
0.25914027 0.49159786 0.26818575
0.15838563 0.53717793 0.22898266
0.35061661 0.54113411 0.34439287
0.43968028 0.47605598 0.34429615
0.36511600 0.42392457 0.46880639
0.61568532 0.57341630 0.45561192
0.65253674 0.72392798 0.45766190
0.64608122 0.42080563 0.45186063
0.58132137 0.31945838 0.38094228
0.57566997 0.36468972 0.57490944
0.27156434 0.52385500 0.16963014
0.29915052 0.51197629 0.33868742
0.18260000 0.56270075 0.13435681
0.12315304 0.59818686 0.25673903
0.61250168 0.58183798 0.34607971
0.63577612 0.49878653 0.47923487
0.64832935 0.71303318 0.34747202
0.70024096 0.76590694 0.47290378
0.38543605 0.47838774 0.38604117
0.33560850 0.46125426 0.55406451
0.46163646 0.55582622 0.35026128
0.60081859 0.36833678 0.46872175
0.61233281 0.38443507 0.66313213
0.61536487 0.25671502 0.34224384
0.19356626 0.50049504 0.36820054
0.21310167 0.57978814 0.33353045
0.24633083 0.54479018 0.13924201
0.25170301 0.37510408 0.32720916
0.28868780 0.37934077 0.23476818
0.23020316 0.38166184 0.21653908
0.10036038 0.46390216 0.16102978
0.11106592 0.43979812 0.27332661
0.14910166 0.41758955 0.18768868
0.16401167 0.58630924 0.09150107
0.09467220 0.58562444 0.28246781
0.36710802 0.56129525 0.25485859
0.34939203 0.59984875 0.40552773
0.46360724 0.42361155 0.39674570
0.44163503 0.45850813 0.24770304
0.33377341 0.37472558 0.42808928
0.40465653 0.38955563 0.50781262
0.30408758 0.47757077 0.54243298
0.35141610 0.49233312 0.59794859
0.48488849 0.57065009 0.30452163
0.46695000 0.57834595 0.40984886
0.65122564 0.63875769 0.57570282
0.68941988 0.61906984 0.48983795
0.62532490 0.62365244 0.32359071
0.55857403 0.57004193 0.57776721
0.53710199 0.54183254 0.47376384
0.54405203 0.62898459 0.49355855
0.60435559 0.82491293 0.47319739
0.60714541 0.78018401 0.57570875
0.57293879 0.75038753 0.48774548
0.65654527 0.75026503 0.30927228
0.70057888 0.80037849 0.51796365
0.65750262 0.41571987 0.35456829
0.68531070 0.40050015 0.50638177
0.53922303 0.28794375 0.41391648
0.57299482 0.36261049 0.30115100
0.53855599 0.41361048 0.58267742
0.55913971 0.29514294 0.58767353
0.61723452 0.43213770 0.67751045
0.63776559 0.35533948 0.67607991
0.64034483 0.26742094 0.29849901
0.62516820 0.21809075 0.38374506
position of ions in cartesian coordinates (Angst):
6.15660600 10.57805960 4.64345370
7.70946630 7.96640080 3.92336310
3.80335590 9.15038860 3.16953240
19.65861630 12.74939160 7.54033425
16.76406390 11.58697180 7.58111505
18.15118590 15.48966600 7.54148850
7.77420810 9.83195720 4.02278625
4.75156890 10.74355860 3.43473990
10.51849830 10.82268220 5.16589305
13.19040840 9.52111960 5.16444225
10.95348000 8.47849140 7.03209585
18.47055960 11.46832600 6.83417880
19.57610220 14.47855960 6.86492850
19.38243660 8.41611260 6.77790945
17.43964110 6.38916760 5.71413420
17.27009910 7.29379440 8.62364160
8.14693020 10.47710000 2.54445210
8.97451560 10.23952580 5.08031130
5.47800000 11.25401500 2.01535215
3.69459120 11.96373720 3.85108545
18.37505040 11.63675960 5.19119565
19.07328360 9.97573060 7.18852305
19.44988050 14.26066360 5.21208030
21.00722880 15.31813880 7.09355670
11.56308150 9.56775480 5.79061755
10.06825500 9.22508520 8.31096765
13.84909380 11.11652440 5.25391920
18.02455770 7.36673560 7.03082625
18.36998430 7.68870140 9.94698195
18.46094610 5.13430040 5.13365760
5.80698780 10.00990080 5.52300810
6.39305010 11.59576280 5.00295675
7.38992490 10.89580360 2.08863015
7.55109030 7.50208160 4.90813740
8.66063400 7.58681540 3.52152270
6.90609480 7.63323680 3.24808620
3.01081140 9.27804320 2.41544670
3.33197760 8.79596240 4.09989915
4.47304980 8.35179100 2.81533020
4.92035010 11.72618480 1.37251605
2.84016600 11.71248880 4.23701715
11.01324060 11.22590500 3.82287885
10.48176090 11.99697500 6.08291595
13.90821720 8.47223100 5.95118550
13.24905090 9.17016260 3.71554560
10.01320230 7.49451160 6.42133920
12.13969590 7.79111260 7.61718930
9.12262740 9.55141540 8.13649470
10.54248300 9.84666240 8.96922885
14.54665470 11.41300180 4.56782445
14.00850000 11.56691900 6.14773290
19.53676920 12.77515380 8.63554230
20.68259640 12.38139680 7.34756925
18.75974700 12.47304880 4.85386065
16.75722090 11.40083860 8.66650815
16.11305970 10.83665080 7.10645760
16.32156090 12.57969180 7.40337825
18.13066770 16.49825860 7.09796085
18.21436230 15.60368020 8.63563125
17.18816370 15.00775060 7.31618220
19.69635810 15.00530060 4.63908420
21.01736640 16.00756980 7.76945475
19.72507860 8.31439740 5.31852435
20.55932100 8.01000300 7.59572655
16.17669090 5.75887500 6.20874720
17.18984460 7.25220980 4.51726500
16.15667970 8.27220960 8.74016130
16.77419130 5.90285880 8.81510295
18.51703560 8.64275400 10.16265675
19.13296770 7.10678960 10.14119865
19.21034490 5.34841880 4.47748515
18.75504600 4.36181500 5.75617590
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 1427 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448778E+04 (-0.4419471E+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 = 13983.62829747
-Hartree energ DENC = -19501.14537345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78525054
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00992108
eigenvalues EBANDS = -1103.35024325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.77780457 eV
energy without entropy = 1448.76788348 energy(sigma->0) = 1448.77449754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224254E+04 (-0.1147307E+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 = 13983.62829747
-Hartree energ DENC = -19501.14537345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78525054
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05638347
eigenvalues EBANDS = -2327.65045790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.52405231 eV
energy without entropy = 224.46766884 energy(sigma->0) = 224.50525782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5878212E+03 (-0.5846344E+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 = 13983.62829747
-Hartree energ DENC = -19501.14537345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78525054
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03235471
eigenvalues EBANDS = -2915.44762740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.29714595 eV
energy without entropy = -363.32950066 energy(sigma->0) = -363.30793086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7021880E+02 (-0.6999174E+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 = 13983.62829747
-Hartree energ DENC = -19501.14537345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78525054
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04069404
eigenvalues EBANDS = -2985.67476866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51594788 eV
energy without entropy = -433.55664192 energy(sigma->0) = -433.52951256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1556257E+01 (-0.1553646E+01)
number of electron 184.0000008 magnetization
augmentation part 8.2980764 magnetization
Broyden mixing:
rms(total) = 0.42652E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44255E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -19501.14537345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78525054
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04082136
eigenvalues EBANDS = -2987.23115316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07220506 eV
energy without entropy = -435.11302642 energy(sigma->0) = -435.08581218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4608224E+02 (-0.1485936E+02)
number of electron 184.0000012 magnetization
augmentation part 6.3973989 magnetization
Broyden mixing:
rms(total) = 0.20820E+01 rms(broyden)= 0.20812E+01
rms(prec ) = 0.21204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -19930.05784066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.13824644
PAW double counting = 10119.63487321 -9974.15062064
entropy T*S EENTRO = 0.05546292
eigenvalues EBANDS = -2532.48008748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98996315 eV
energy without entropy = -389.04542606 energy(sigma->0) = -389.00845079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3461642E+01 (-0.1356569E+01)
number of electron 184.0000013 magnetization
augmentation part 6.1064380 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10420E+01
rms(prec ) = 0.10675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
1.2837 1.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20072.58928034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33646585
PAW double counting = 15002.95104663 -14858.18664867
entropy T*S EENTRO = 0.03732765
eigenvalues EBANDS = -2393.94723563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52832144 eV
energy without entropy = -385.56564909 energy(sigma->0) = -385.54076399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459972E+01 (-0.2246621E+00)
number of electron 184.0000014 magnetization
augmentation part 6.1995439 magnetization
Broyden mixing:
rms(total) = 0.44287E+00 rms(broyden)= 0.44277E+00
rms(prec ) = 0.46290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
2.2207 1.0651 1.0651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20145.45246001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32388406
PAW double counting = 17204.68806685 -17060.13695422
entropy T*S EENTRO = 0.04317608
eigenvalues EBANDS = -2323.40406535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.06834952 eV
energy without entropy = -384.11152560 energy(sigma->0) = -384.08274155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5478783E+00 (-0.1821769E+00)
number of electron 184.0000014 magnetization
augmentation part 6.1803953 magnetization
Broyden mixing:
rms(total) = 0.14410E+00 rms(broyden)= 0.14389E+00
rms(prec ) = 0.16283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
2.3059 1.0465 1.0465 0.8014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20225.84108873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.35488545
PAW double counting = 18831.03871918 -18686.78226090
entropy T*S EENTRO = 0.03969361
eigenvalues EBANDS = -2246.20042289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52047120 eV
energy without entropy = -383.56016481 energy(sigma->0) = -383.53370241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7347861E-01 (-0.4144914E-01)
number of electron 184.0000013 magnetization
augmentation part 6.1636820 magnetization
Broyden mixing:
rms(total) = 0.10661E+00 rms(broyden)= 0.10644E+00
rms(prec ) = 0.12221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
2.2886 1.1642 0.8570 0.7791 0.7791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20245.33180432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99672336
PAW double counting = 18980.21954031 -18835.95509650
entropy T*S EENTRO = 0.03577902
eigenvalues EBANDS = -2227.28213753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44699259 eV
energy without entropy = -383.48277162 energy(sigma->0) = -383.45891893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3074996E-01 (-0.5911743E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1635668 magnetization
Broyden mixing:
rms(total) = 0.69805E-01 rms(broyden)= 0.69732E-01
rms(prec ) = 0.86433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
2.2718 1.2915 0.9968 0.9968 0.9008 0.5309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20253.98061653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14543265
PAW double counting = 18976.78391863 -18832.48466792
entropy T*S EENTRO = 0.04473926
eigenvalues EBANDS = -2218.79505178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41624263 eV
energy without entropy = -383.46098189 energy(sigma->0) = -383.43115571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2122990E-01 (-0.3846857E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1617364 magnetization
Broyden mixing:
rms(total) = 0.82555E-01 rms(broyden)= 0.82398E-01
rms(prec ) = 0.97379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
1.9815 1.9815 1.1075 1.1075 0.7255 0.7255 0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20267.15510851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39473772
PAW double counting = 18976.07726259 -18831.73593334
entropy T*S EENTRO = 0.05133645
eigenvalues EBANDS = -2205.89731070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39501273 eV
energy without entropy = -383.44634918 energy(sigma->0) = -383.41212488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1940944E-01 (-0.1199010E-01)
number of electron 184.0000013 magnetization
augmentation part 6.1615491 magnetization
Broyden mixing:
rms(total) = 0.53771E-01 rms(broyden)= 0.53522E-01
rms(prec ) = 0.65282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
2.1774 2.1774 1.0701 1.0701 0.8680 0.8680 0.5636 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20280.85237129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61120012
PAW double counting = 18953.72882955 -18809.34378734
entropy T*S EENTRO = 0.05003409
eigenvalues EBANDS = -2192.43951148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37560328 eV
energy without entropy = -383.42563737 energy(sigma->0) = -383.39228131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7492431E-02 (-0.1371747E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1581297 magnetization
Broyden mixing:
rms(total) = 0.42473E-01 rms(broyden)= 0.42436E-01
rms(prec ) = 0.52963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1122
2.3045 2.3045 1.0853 1.0853 0.8152 0.8152 0.6491 0.6491 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20291.33956144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79082901
PAW double counting = 18951.52011943 -18807.11726240
entropy T*S EENTRO = 0.05104747
eigenvalues EBANDS = -2182.14328598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36811085 eV
energy without entropy = -383.41915832 energy(sigma->0) = -383.38512667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2092717E-03 (-0.2200529E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1560957 magnetization
Broyden mixing:
rms(total) = 0.46340E-01 rms(broyden)= 0.46211E-01
rms(prec ) = 0.54418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
2.5851 2.5851 1.1704 1.1704 1.0576 1.0576 0.6108 0.6108 0.4162 0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20300.53108008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92132626
PAW double counting = 18935.77964727 -18791.36108755
entropy T*S EENTRO = 0.04891207
eigenvalues EBANDS = -2173.09562262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36790158 eV
energy without entropy = -383.41681365 energy(sigma->0) = -383.38420560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1341014E-02 (-0.9481725E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1559409 magnetization
Broyden mixing:
rms(total) = 0.26854E-01 rms(broyden)= 0.26626E-01
rms(prec ) = 0.33503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
3.1689 2.5065 1.0643 1.0643 1.1337 1.1337 1.0222 0.6458 0.6458 0.3104
0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20310.59624516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04424035
PAW double counting = 18913.81709685 -18769.38027573
entropy T*S EENTRO = 0.05083201
eigenvalues EBANDS = -2163.17489399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36924259 eV
energy without entropy = -383.42007461 energy(sigma->0) = -383.38618660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4627874E-02 (-0.1186703E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1546699 magnetization
Broyden mixing:
rms(total) = 0.19893E-01 rms(broyden)= 0.19796E-01
rms(prec ) = 0.24731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
3.3845 2.4672 1.1470 1.1470 1.2110 1.2110 1.0186 1.0186 0.6201 0.6201
0.3037 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20319.48756897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15542097
PAW double counting = 18908.67685202 -18764.23064245
entropy T*S EENTRO = 0.04858752
eigenvalues EBANDS = -2154.40652263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37387047 eV
energy without entropy = -383.42245799 energy(sigma->0) = -383.39006631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1047929E-01 (-0.3166006E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1547036 magnetization
Broyden mixing:
rms(total) = 0.17834E-01 rms(broyden)= 0.17775E-01
rms(prec ) = 0.21002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
3.9174 2.5097 1.2098 1.2098 1.2230 1.2230 1.0076 1.0076 0.9774 0.5838
0.5838 0.3039 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20326.10925506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20266940
PAW double counting = 18903.06884170 -18758.62123614
entropy T*S EENTRO = 0.04967052
eigenvalues EBANDS = -2147.84504325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38434976 eV
energy without entropy = -383.43402028 energy(sigma->0) = -383.40090660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7592399E-02 (-0.2040418E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1541883 magnetization
Broyden mixing:
rms(total) = 0.18886E-01 rms(broyden)= 0.18810E-01
rms(prec ) = 0.21662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
5.2245 2.5110 2.2124 1.0861 1.0861 1.1517 1.1517 0.9953 0.9953 0.7336
0.5693 0.5693 0.3030 0.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20331.61611319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22765080
PAW double counting = 18889.95320071 -18745.49922785
entropy T*S EENTRO = 0.04859276
eigenvalues EBANDS = -2142.37604846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39194216 eV
energy without entropy = -383.44053492 energy(sigma->0) = -383.40813974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8205340E-02 (-0.1484766E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1542330 magnetization
Broyden mixing:
rms(total) = 0.72808E-02 rms(broyden)= 0.71775E-02
rms(prec ) = 0.83734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
5.9110 2.5498 2.5498 1.1824 1.1824 1.0010 1.0010 1.1000 1.0161 1.0161
0.6767 0.5675 0.5675 0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20336.36537529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25186091
PAW double counting = 18889.54682276 -18745.09260380
entropy T*S EENTRO = 0.04954355
eigenvalues EBANDS = -2137.66039869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40014750 eV
energy without entropy = -383.44969104 energy(sigma->0) = -383.41666201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5651738E-02 (-0.5797173E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1541197 magnetization
Broyden mixing:
rms(total) = 0.51567E-02 rms(broyden)= 0.51532E-02
rms(prec ) = 0.59166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
6.1180 2.7122 2.5703 1.3276 1.3276 1.0166 1.0166 1.1297 1.0240 1.0240
0.6786 0.6786 0.5454 0.5454 0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20337.72492248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25131009
PAW double counting = 18893.28467248 -18748.83132805
entropy T*S EENTRO = 0.04939837
eigenvalues EBANDS = -2136.30493272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40579923 eV
energy without entropy = -383.45519760 energy(sigma->0) = -383.42226536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4247451E-02 (-0.1895906E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1541546 magnetization
Broyden mixing:
rms(total) = 0.44412E-02 rms(broyden)= 0.44320E-02
rms(prec ) = 0.50979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
6.9533 3.4017 2.3126 2.0840 1.1932 1.1932 1.1044 1.1044 0.9876 0.9876
0.8807 0.8807 0.7169 0.5687 0.5687 0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20338.21589434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24441137
PAW double counting = 18898.21720069 -18753.76400790
entropy T*S EENTRO = 0.04935751
eigenvalues EBANDS = -2135.81111708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41004669 eV
energy without entropy = -383.45940420 energy(sigma->0) = -383.42649919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4905315E-02 (-0.3328234E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1540347 magnetization
Broyden mixing:
rms(total) = 0.26054E-02 rms(broyden)= 0.25918E-02
rms(prec ) = 0.28907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
7.2427 3.5845 2.3952 2.3952 1.1848 1.1848 0.9847 0.9847 1.1532 1.1532
1.0144 0.8112 0.8112 0.6844 0.5668 0.5668 0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20338.87100517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23321445
PAW double counting = 18901.55427900 -18757.09994716
entropy T*S EENTRO = 0.04914522
eigenvalues EBANDS = -2135.15064141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41495200 eV
energy without entropy = -383.46409722 energy(sigma->0) = -383.43133374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1464153E-02 (-0.6520606E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1540154 magnetization
Broyden mixing:
rms(total) = 0.13555E-02 rms(broyden)= 0.13501E-02
rms(prec ) = 0.15567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5792
7.7966 4.2309 2.5041 2.5041 1.2976 1.2976 1.0184 1.0184 1.0465 1.0465
1.0573 1.0573 0.8898 0.7724 0.7275 0.5670 0.5670 0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20338.99433005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23047151
PAW double counting = 18900.89755261 -18756.44285721
entropy T*S EENTRO = 0.04916824
eigenvalues EBANDS = -2135.02642431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41641615 eV
energy without entropy = -383.46558439 energy(sigma->0) = -383.43280557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1095066E-02 (-0.5639617E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1539021 magnetization
Broyden mixing:
rms(total) = 0.75816E-03 rms(broyden)= 0.75394E-03
rms(prec ) = 0.88407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5672
7.8479 4.3600 2.5528 2.5528 1.4542 1.4542 1.0916 1.0916 1.0069 1.0069
1.0109 1.0109 0.8245 0.8245 0.7576 0.7576 0.5669 0.5669 0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20339.11878519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22911584
PAW double counting = 18901.15836625 -18756.70404011
entropy T*S EENTRO = 0.04923663
eigenvalues EBANDS = -2134.90140770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41751122 eV
energy without entropy = -383.46674784 energy(sigma->0) = -383.43392343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3273365E-03 (-0.5888903E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1538730 magnetization
Broyden mixing:
rms(total) = 0.57015E-03 rms(broyden)= 0.57004E-03
rms(prec ) = 0.67073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6185
8.2073 4.8701 2.6123 2.6123 1.7214 1.4146 0.9990 0.9990 1.1772 1.1772
1.1590 1.0260 1.0260 0.8771 0.8771 0.7464 0.7464 0.5669 0.5669 0.3029
0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20339.16195883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22948065
PAW double counting = 18900.34883983 -18755.89460566
entropy T*S EENTRO = 0.04923111
eigenvalues EBANDS = -2134.85882872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41783856 eV
energy without entropy = -383.46706967 energy(sigma->0) = -383.43424893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3393550E-03 (-0.1163717E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1538773 magnetization
Broyden mixing:
rms(total) = 0.44471E-03 rms(broyden)= 0.44438E-03
rms(prec ) = 0.50413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6504
8.3340 5.1716 2.6182 2.6182 2.4290 1.4390 1.4390 1.0821 1.0821 1.0034
1.0034 1.1083 1.1083 0.8841 0.8841 0.8180 0.8180 0.7273 0.5669 0.5669
0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20339.20496114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22924449
PAW double counting = 18899.60020360 -18755.14601696
entropy T*S EENTRO = 0.04921509
eigenvalues EBANDS = -2134.81586605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41817791 eV
energy without entropy = -383.46739300 energy(sigma->0) = -383.43458294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1667553E-03 (-0.5146317E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1539171 magnetization
Broyden mixing:
rms(total) = 0.38106E-03 rms(broyden)= 0.37939E-03
rms(prec ) = 0.42810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6489
8.4761 5.4394 3.0526 2.4835 2.3528 1.2670 1.2670 1.2791 1.2791 1.0764
1.0764 0.9794 0.9794 0.9863 0.9863 0.8762 0.8762 0.7257 0.7257 0.5669
0.5669 0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20339.22551678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22923303
PAW double counting = 18899.38337712 -18754.92917329
entropy T*S EENTRO = 0.04919777
eigenvalues EBANDS = -2134.79546559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41834467 eV
energy without entropy = -383.46754244 energy(sigma->0) = -383.43474392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5660967E-04 (-0.2219218E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1539176 magnetization
Broyden mixing:
rms(total) = 0.23915E-03 rms(broyden)= 0.23898E-03
rms(prec ) = 0.26702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6585
8.5438 5.5683 3.1091 2.4809 2.0720 1.6596 1.6596 1.4593 1.1155 1.1155
0.9995 0.9995 1.1709 1.1709 0.8806 0.8806 0.8245 0.8245 0.7653 0.7653
0.5669 0.5669 0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20339.23268379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22921250
PAW double counting = 18899.43358368 -18754.97937870
entropy T*S EENTRO = 0.04920676
eigenvalues EBANDS = -2134.78834480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41840128 eV
energy without entropy = -383.46760803 energy(sigma->0) = -383.43480353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3783094E-04 (-0.1263464E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1539116 magnetization
Broyden mixing:
rms(total) = 0.11270E-03 rms(broyden)= 0.11182E-03
rms(prec ) = 0.13686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
8.6786 6.1127 3.5924 2.4590 2.4590 1.7574 1.7574 1.2297 1.2297 0.9991
0.9991 1.0955 1.0955 1.1134 1.1134 0.9086 0.9086 0.9486 0.7908 0.7908
0.7497 0.5669 0.5669 0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20339.23560143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22914382
PAW double counting = 18899.72038585 -18755.26620365
entropy T*S EENTRO = 0.04921595
eigenvalues EBANDS = -2134.78538270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41843911 eV
energy without entropy = -383.46765505 energy(sigma->0) = -383.43484442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3285592E-04 (-0.1208412E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1539044 magnetization
Broyden mixing:
rms(total) = 0.11202E-03 rms(broyden)= 0.11186E-03
rms(prec ) = 0.12564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6854
8.7140 6.1661 3.6572 2.4491 2.4491 1.4144 1.4144 1.6601 1.6601 1.0013
1.0013 1.0813 1.0813 1.1666 1.1185 1.1185 0.8778 0.8778 0.8432 0.8432
0.7421 0.7421 0.5669 0.5669 0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20339.24282004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22916336
PAW double counting = 18899.72636544 -18755.27219390
entropy T*S EENTRO = 0.04921614
eigenvalues EBANDS = -2134.77820603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41847196 eV
energy without entropy = -383.46768810 energy(sigma->0) = -383.43487734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7856932E-05 (-0.3698022E-07)
number of electron 184.0000013 magnetization
augmentation part 6.1539044 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.62829747
-Hartree energ DENC = -20339.24477264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22911863
PAW double counting = 18899.65661892 -18755.20240985
entropy T*S EENTRO = 0.04921313
eigenvalues EBANDS = -2134.77625107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41847982 eV
energy without entropy = -383.46769294 energy(sigma->0) = -383.43488419
--------------------------------------------------------------------------------------------------------
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 -57.5802 2 -57.4171 3 -57.9579 4 -57.6586 5 -57.5900
6 -58.0299 7 -93.0712 8 -93.5092 9 -93.0694 10 -92.8038
11 -92.7891 12 -93.1914 13 -93.5828 14 -93.1437 15 -92.7854
16 -92.9303 17 -79.3716 18 -79.7351 19 -80.4177 20 -80.2433
21 -79.5167 22 -79.8273 23 -80.5198 24 -80.2601 25 -71.9893
26 -72.2355 27 -72.2717 28 -71.9742 29 -72.1781 30 -72.3139
31 -41.6975 32 -41.6052 33 -43.4478 34 -41.2130 35 -41.1734
36 -41.2691 37 -41.7535 38 -41.7878 39 -41.7222 40 -44.7097
41 -44.6686 42 -39.7829 43 -39.7607 44 -39.7255 45 -39.7959
46 -39.7183 47 -39.8197 48 -42.9502 49 -42.9026 50 -42.8834
51 -43.0248 52 -41.7869 53 -41.6867 54 -43.5584 55 -41.3927
56 -41.3374 57 -41.4747 58 -41.8115 59 -41.8485 60 -41.8025
61 -44.8272 62 -44.7474 63 -39.8471 64 -39.8576 65 -39.8018
66 -39.7301 67 -39.8942 68 -39.9192 69 -43.2275 70 -43.3639
71 -43.0064 72 -42.8722
E-fermi : -5.2029 XC(G=0): -1.0379 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0675 2.00000
2 -24.9870 2.00000
3 -24.4971 2.00000
4 -24.4377 2.00000
5 -24.1719 2.00000
6 -24.0741 2.00000
7 -23.6638 2.00000
8 -23.5460 2.00000
9 -20.5557 2.00000
10 -20.5202 2.00000
11 -20.3805 2.00000
12 -20.3292 2.00000
13 -19.6236 2.00000
14 -19.5430 2.00000
15 -17.3016 2.00000
16 -17.2179 2.00000
17 -16.8150 2.00000
18 -16.6932 2.00000
19 -16.4149 2.00000
20 -16.2695 2.00000
21 -13.7241 2.00000
22 -13.5874 2.00000
23 -13.3820 2.00000
24 -13.2425 2.00000
25 -12.8117 2.00000
26 -12.7831 2.00000
27 -12.5556 2.00000
28 -12.4993 2.00000
29 -12.2852 2.00000
30 -12.1555 2.00000
31 -11.7256 2.00000
32 -11.6633 2.00000
33 -11.6446 2.00000
34 -11.3605 2.00000
35 -11.3298 2.00000
36 -11.3064 2.00000
37 -10.5559 2.00000
38 -10.5277 2.00000
39 -10.2425 2.00000
40 -10.1723 2.00000
41 -10.0132 2.00000
42 -9.9166 2.00000
43 -9.8531 2.00000
44 -9.7765 2.00000
45 -9.6701 2.00000
46 -9.6394 2.00000
47 -9.5498 2.00000
48 -9.4995 2.00000
49 -9.4647 2.00000
50 -9.3784 2.00000
51 -9.2861 2.00000
52 -9.1773 2.00000
53 -9.1507 2.00000
54 -9.0955 2.00000
55 -9.0779 2.00000
56 -8.9541 2.00000
57 -8.7979 2.00000
58 -8.7216 2.00000
59 -8.6448 2.00000
60 -8.6433 2.00000
61 -8.4825 2.00000
62 -8.4453 2.00000
63 -8.2445 2.00000
64 -8.2013 2.00000
65 -8.1212 2.00000
66 -8.0758 2.00000
67 -7.9528 2.00000
68 -7.9246 2.00000
69 -7.8673 2.00000
70 -7.7868 2.00000
71 -7.5727 2.00000
72 -7.4756 2.00000
73 -7.4334 2.00000
74 -7.3496 2.00000
75 -7.2159 2.00000
76 -7.0964 2.00000
77 -7.0687 2.00000
78 -7.0335 2.00000
79 -6.8821 2.00000
80 -6.8627 2.00000
81 -6.7699 2.00000
82 -6.7329 2.00000
83 -6.6970 2.00000
84 -6.5727 2.00000
85 -6.1101 2.00000
86 -6.0632 2.00000
87 -5.9556 2.00000
88 -5.9034 2.00001
89 -5.4124 2.05879
90 -5.3889 2.03248
91 -5.3712 1.99981
92 -5.3399 1.90891
93 -0.8290 -0.00000
94 -0.7649 -0.00000
95 -0.3743 -0.00000
96 -0.3418 -0.00000
97 -0.2029 -0.00000
98 -0.1072 -0.00000
99 -0.0578 -0.00000
100 -0.0402 -0.00000
101 0.1451 0.00000
102 0.2407 0.00000
103 0.2838 0.00000
104 0.3313 0.00000
105 0.3707 0.00000
106 0.4077 0.00000
107 0.5050 0.00000
108 0.5190 0.00000
109 0.5437 0.00000
110 0.6009 0.00000
111 0.6283 0.00000
112 0.6548 0.00000
113 0.6689 0.00000
114 0.6991 0.00000
115 0.7469 0.00000
116 0.7616 0.00000
117 0.8033 0.00000
118 0.8110 0.00000
119 0.8323 0.00000
120 0.8415 0.00000
121 0.9036 0.00000
122 0.9184 0.00000
123 0.9254 0.00000
124 1.0378 0.00000
125 1.0505 0.00000
126 1.0787 0.00000
127 1.0907 0.00000
128 1.1121 0.00000
129 1.1486 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.010
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.010 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.102 0.203 -0.038 0.015 0.032 -0.006
-3.071 1.329 -0.077 -0.161 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.203 -0.161 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.038 0.036 -0.005 0.002 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5032.41083 3712.93782 5238.26705 602.63250 -442.37769 1360.73265
Hartree 7026.99592 5836.12693 7476.12692 509.29991 -374.10550 1320.96663
E(xc) -723.88546 -724.11963 -723.91418 0.28872 -0.30067 -0.10301
Local -14051.08067-11536.24244-14682.16765 -1105.52016 795.66547 -2684.69000
n-local -66.08299 -63.26246 -65.16479 -0.40358 -0.13495 -1.85142
augment 11.01431 10.20835 10.10010 -0.30638 1.44440 0.00256
Kinetic 2746.99957 2741.99776 2721.85326 -6.81394 20.37445 4.77606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8657445 -9.5909396 -12.1365316 -0.8229415 0.5655174 -0.1665335
in kB -1.9343166 -1.7073762 -2.1605418 -0.1464998 0.1006732 -0.0296462
external PRESSURE = -1.9340782 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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-.367E+02 -.616E+02 0.750E+02 0.397E+02 0.684E+02 -.779E+02 -.309E+01 -.680E+01 0.297E+01 -.248E-04 0.325E-05 -.602E-04
0.157E+02 -.418E+01 -.807E+02 -.157E+02 0.326E+01 0.859E+02 0.884E-01 0.927E+00 -.528E+01 -.560E-04 0.118E-04 0.584E-04
0.442E+02 0.257E+02 0.605E+01 -.474E+02 -.294E+02 -.836E+01 0.320E+01 0.369E+01 0.232E+01 -.130E-03 0.446E-05 -.569E-04
0.418E+02 -.638E+02 -.936E+01 -.440E+02 0.686E+02 0.851E+01 0.218E+01 -.478E+01 0.847E+00 -.813E-04 0.596E-05 -.129E-04
0.112E+02 -.816E+02 0.140E+02 -.114E+02 0.865E+02 -.161E+02 0.154E+00 -.491E+01 0.214E+01 -.195E-04 -.924E-04 0.444E-04
0.437E+01 -.352E+02 -.734E+02 -.413E+01 0.358E+02 0.786E+02 -.237E+00 -.576E+00 -.532E+01 -.241E-04 -.330E-04 0.195E-04
0.624E+02 -.143E+02 -.546E+00 -.671E+02 0.120E+02 -.547E+00 0.475E+01 0.232E+01 0.109E+01 0.393E-05 -.229E-04 0.263E-04
-.357E+02 -.881E+02 0.869E+02 0.378E+02 0.943E+02 -.919E+02 -.209E+01 -.621E+01 0.505E+01 -.223E-04 -.693E-04 -.385E-04
-.369E+02 -.897E+02 -.721E+02 0.372E+02 0.959E+02 0.780E+02 -.338E+00 -.605E+01 -.583E+01 -.240E-04 -.449E-04 0.168E-04
-.458E+02 0.148E+02 0.510E+02 0.465E+02 -.150E+02 -.539E+02 -.701E+00 0.154E+00 0.295E+01 0.466E-04 0.705E-04 -.457E-04
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.264E+02 0.208E+02 -.245E+01 0.839E+00 -.171E+01 0.380E-04 0.144E-04 0.210E-04
0.380E+02 0.427E+02 -.469E+00 -.406E+02 -.440E+02 0.142E+01 0.262E+01 0.130E+01 -.960E+00 -.142E-03 0.231E-04 0.190E-04
0.758E+01 0.677E+00 0.517E+02 -.811E+01 0.104E+01 -.541E+02 0.538E+00 -.176E+01 0.246E+01 -.938E-04 0.115E-03 -.680E-04
0.384E+02 -.291E+01 -.273E+02 -.408E+02 0.500E+01 0.275E+02 0.235E+01 -.203E+01 -.252E+00 -.552E-04 0.443E-04 0.373E-04
0.185E+02 0.565E+02 -.251E+02 -.196E+02 -.594E+02 0.255E+02 0.106E+01 0.289E+01 -.426E+00 -.244E-04 0.225E-04 0.359E-04
-.248E+02 -.606E+02 -.550E+02 0.262E+02 0.693E+02 0.572E+02 -.106E+01 -.759E+01 -.177E+01 -.317E-04 -.583E-04 0.820E-05
-.762E+02 0.602E+02 -.455E+02 0.839E+02 -.660E+02 0.476E+02 -.626E+01 0.490E+01 -.168E+01 -.758E-04 0.758E-04 -.725E-05
-.703E+02 0.119E+02 0.641E+02 0.754E+02 -.104E+02 -.688E+02 -.520E+01 -.146E+01 0.469E+01 0.170E-03 0.868E-04 -.135E-03
-.343E+02 0.822E+02 -.319E+02 0.359E+02 -.868E+02 0.355E+02 -.187E+01 0.513E+01 -.403E+01 0.569E-04 -.129E-03 0.149E-03
-----------------------------------------------------------------------------------------------
0.391E+02 -.593E+02 -.346E+02 0.242E-12 0.284E-13 -.171E-12 -.392E+02 0.593E+02 0.346E+02 0.256E-03 0.196E-02 -.328E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15661 10.57806 4.64345 0.029663 -0.007314 0.026752
7.70947 7.96640 3.92336 -0.017896 0.046560 -0.003666
3.80336 9.15039 3.16953 -0.015129 -0.013469 -0.008401
19.65862 12.74939 7.54033 -0.006205 -0.044700 -0.033519
16.76406 11.58697 7.58112 -0.048306 -0.016525 0.046046
18.15119 15.48967 7.54149 0.013431 0.021835 -0.014681
7.77421 9.83196 4.02279 -0.085693 -0.040722 -0.104205
4.75157 10.74356 3.43474 -0.003480 -0.033121 0.000988
10.51850 10.82268 5.16589 -0.034410 -0.036863 0.012923
13.19041 9.52112 5.16444 -0.026508 0.068223 0.030292
10.95348 8.47849 7.03210 -0.001088 -0.010006 -0.049653
18.47056 11.46833 6.83418 0.051641 0.013218 0.003815
19.57610 14.47856 6.86493 0.164586 0.158895 0.128920
19.38244 8.41611 6.77791 0.078994 -0.006382 -0.216285
17.43964 6.38917 5.71413 -0.319418 0.080056 -0.297445
17.27010 7.29379 8.62364 0.773614 0.143228 0.619731
8.14693 10.47710 2.54445 0.086649 -0.057286 0.094291
8.97452 10.23953 5.08031 0.094108 0.044841 0.050277
5.47800 11.25401 2.01535 -0.069311 0.102749 -0.115968
3.69459 11.96374 3.85109 -0.084855 0.005612 0.034073
18.37505 11.63676 5.19120 0.004351 0.004378 -0.012284
19.07328 9.97573 7.18852 -0.041090 0.022020 0.039634
19.44988 14.26066 5.21208 -0.002388 0.030471 -0.123855
21.00723 15.31814 7.09356 -0.148391 -0.227526 -0.163152
11.56308 9.56775 5.79062 -0.013093 -0.059493 0.032110
10.06825 9.22509 8.31097 0.186513 0.088676 0.128498
13.84909 11.11652 5.25392 0.116712 -0.044596 -0.300607
18.02456 7.36674 7.03083 -0.013473 0.138305 0.419408
18.36998 7.68870 9.94698 -2.417772 -0.410922 -1.487850
18.46095 5.13430 5.13366 0.422438 -0.709207 0.336115
5.80699 10.00990 5.52301 0.006872 0.003463 0.002754
6.39305 11.59576 5.00296 -0.004546 -0.000936 -0.006844
7.38992 10.89580 2.08863 -0.082215 0.024820 -0.038918
7.55109 7.50208 4.90814 -0.002795 0.007203 -0.000246
8.66063 7.58682 3.52152 0.011346 -0.022053 -0.006671
6.90609 7.63324 3.24809 0.010433 -0.009941 0.009303
3.01081 9.27804 2.41545 0.006691 0.000460 0.009521
3.33198 8.79596 4.09990 0.001851 0.003385 -0.002289
4.47305 8.35179 2.81533 -0.002515 0.006600 0.005443
4.92035 11.72618 1.37252 0.079112 -0.071909 0.095733
2.84017 11.71249 4.23702 0.067865 0.017524 -0.031679
11.01324 11.22591 3.82288 0.010131 0.014780 -0.041866
10.48176 11.99697 6.08292 -0.014440 0.015566 0.017612
13.90822 8.47223 5.95119 0.019223 -0.021448 0.014078
13.24905 9.17016 3.71555 -0.007113 -0.005754 -0.029515
10.01320 7.49451 6.42134 0.008753 0.001492 0.004029
12.13970 7.79111 7.61719 -0.016332 0.022152 0.001887
9.12263 9.55142 8.13649 -0.098288 0.024485 -0.018171
10.54248 9.84666 8.96923 -0.081114 -0.107769 -0.112262
14.54665 11.41300 4.56782 -0.122557 -0.056162 0.130198
14.00850 11.56692 6.14773 0.029637 0.075524 0.147012
19.53677 12.77515 8.63554 0.015860 0.019646 0.042417
20.68260 12.38140 7.34757 -0.014062 -0.002920 0.004031
18.75975 12.47305 4.85386 -0.011727 -0.003995 0.011145
16.75722 11.40084 8.66651 0.033982 0.002548 -0.034159
16.11306 10.83665 7.10646 -0.015241 0.003011 0.012697
16.32156 12.57969 7.40338 0.002159 -0.004637 -0.003605
18.13067 16.49826 7.09796 -0.005072 -0.029173 0.009552
18.21436 15.60368 8.63563 0.008951 -0.008722 -0.018095
17.18816 15.00775 7.31618 -0.011323 0.003234 -0.000005
19.69636 15.00530 4.63908 -0.012340 -0.040974 0.036191
21.01737 16.00757 7.76945 -0.000886 0.136570 0.133712
19.72508 8.31440 5.31852 -0.005422 0.008833 0.111165
20.55932 8.01000 7.59573 0.003780 -0.016019 0.022044
16.17669 5.75887 6.20875 0.060112 0.023305 -0.004584
17.18984 7.25221 4.51726 0.010965 -0.048630 0.083998
16.15668 8.27221 8.74016 -0.058803 0.057582 -0.009998
16.77419 5.90286 8.81510 -0.011459 -0.024470 -0.000554
18.51704 8.64275 10.16266 0.338398 1.153168 0.352461
19.13297 7.10679 10.14120 1.469892 -0.925731 0.414312
19.21034 5.34842 4.47749 -0.062080 0.032751 0.007393
18.75505 4.36182 5.75618 -0.229877 0.492209 -0.391527
-----------------------------------------------------------------------------------
total drift: -0.028836 -0.020938 0.024749
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4184798192 eV
energy without entropy= -383.4676929445 energy(sigma->0) = -383.43488419
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.504 0.017 2.193
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.672 1.505 0.017 2.194
6 0.671 1.503 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.959 0.319 1.950
9 0.677 0.962 0.266 1.905
10 0.679 0.984 0.238 1.901
11 0.679 0.980 0.234 1.893
12 0.666 0.961 0.336 1.962
13 0.672 0.958 0.317 1.946
14 0.673 0.965 0.275 1.914
15 0.679 0.987 0.242 1.908
16 0.678 0.964 0.223 1.865
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.952 0.010 4.203
20 1.245 2.943 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.217
23 1.242 2.954 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.193 0.006 3.173
26 0.964 2.232 0.014 3.210
27 0.964 2.234 0.014 3.212
28 0.975 2.200 0.006 3.180
29 0.961 2.262 0.015 3.238
30 0.965 2.225 0.014 3.204
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.161
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 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.166
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
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 0.164
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.168 0.005 0.000 0.173
70 0.172 0.005 0.000 0.177
71 0.160 0.004 0.000 0.165
72 0.157 0.004 0.000 0.161
--------------------------------------------------
tot 33.11 55.78 3.02 91.91
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 697.048
User time (sec): 622.506
System time (sec): 74.541
Elapsed time (sec): 699.826
Maximum memory used (kb): 1304296.
Average memory used (kb): N/A
Minor page faults: 426542
Major page faults: 0
Voluntary context switches: 11988