iterations/neb0_image03_iter28_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 04:02:05
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.573 0.366 0.571- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.65
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.72
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 16 1.76 15 1.76
29 0.609 0.384 0.659- 70 1.01 69 1.02 16 1.73
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.458 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.573- 5 1.10
56 0.534 0.543 0.469- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.49
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.584- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.01
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.380- 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)
0.207739560 0.528222920 0.314043160
0.259627440 0.398004000 0.265317510
0.129454260 0.457027500 0.215285980
0.652597010 0.637686910 0.498590890
0.556173570 0.579914450 0.500416650
0.602568440 0.774725600 0.498459290
0.261643100 0.491177960 0.272217650
0.161052320 0.536698160 0.233068360
0.353116910 0.540465420 0.348403730
0.442150930 0.475887400 0.348759480
0.367439700 0.423334680 0.472787620
0.613135870 0.573869870 0.450862800
0.650181670 0.724321140 0.453719930
0.643330070 0.421164680 0.447115920
0.578428520 0.319680230 0.376632400
0.573175760 0.365527770 0.571395830
0.274168350 0.524078770 0.174244240
0.301615790 0.511500240 0.343066610
0.185527290 0.562551140 0.138772570
0.125729800 0.597835350 0.260149700
0.610502390 0.582149700 0.341223690
0.632878790 0.499095380 0.475016410
0.646062920 0.713415420 0.343227850
0.697776540 0.765696640 0.469443620
0.387818830 0.477516040 0.390043650
0.338289910 0.461081560 0.558172620
0.463881590 0.555782840 0.354534470
0.598017630 0.369036350 0.465461490
0.608612460 0.384448710 0.658618340
0.613331750 0.257050470 0.339250980
0.196093870 0.499642640 0.372511960
0.215575960 0.579086620 0.338129060
0.248703540 0.544468080 0.143612470
0.254464230 0.374975240 0.331134480
0.291352590 0.378992860 0.238530750
0.232858780 0.380997340 0.220555290
0.102945620 0.463266910 0.165232600
0.113898520 0.439332020 0.277478130
0.151834390 0.417173840 0.191701150
0.166998560 0.585670440 0.095635290
0.097318080 0.585439490 0.286086570
0.369526850 0.560517110 0.258542110
0.351954200 0.599351590 0.409504230
0.466280960 0.423589090 0.401510060
0.444311290 0.458377580 0.251968560
0.336000970 0.374172420 0.432418460
0.406939540 0.389053110 0.511956220
0.306688260 0.477583290 0.547124900
0.354281000 0.491574020 0.602093960
0.487110040 0.570450030 0.309054540
0.469548910 0.577895520 0.414573430
0.648397160 0.639140350 0.571656330
0.686664250 0.618970610 0.486125800
0.622988250 0.624335770 0.319198780
0.556204950 0.570157000 0.572569150
0.534384920 0.542668380 0.468556730
0.541575320 0.629754370 0.489136800
0.601794110 0.825144170 0.469064160
0.604613020 0.780267600 0.571400360
0.570486880 0.750580200 0.483321290
0.653888230 0.750892380 0.305239880
0.698087760 0.800718100 0.514063110
0.654830390 0.416120630 0.350450000
0.682527730 0.400807470 0.501989510
0.536626540 0.287838150 0.409618590
0.570235240 0.362630700 0.297203020
0.536052660 0.414940100 0.578143290
0.556160400 0.296106020 0.583510630
0.615038210 0.432999080 0.673577680
0.635524290 0.355348210 0.671845870
0.637979760 0.268130930 0.295021980
0.622902490 0.219196130 0.380457510
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)
0.20773956 0.52822292 0.31404316
0.25962744 0.39800400 0.26531751
0.12945426 0.45702750 0.21528598
0.65259701 0.63768691 0.49859089
0.55617357 0.57991445 0.50041665
0.60256844 0.77472560 0.49845929
0.26164310 0.49117796 0.27221765
0.16105232 0.53669816 0.23306836
0.35311691 0.54046542 0.34840373
0.44215093 0.47588740 0.34875948
0.36743970 0.42333468 0.47278762
0.61313587 0.57386987 0.45086280
0.65018167 0.72432114 0.45371993
0.64333007 0.42116468 0.44711592
0.57842852 0.31968023 0.37663240
0.57317576 0.36552777 0.57139583
0.27416835 0.52407877 0.17424424
0.30161579 0.51150024 0.34306661
0.18552729 0.56255114 0.13877257
0.12572980 0.59783535 0.26014970
0.61050239 0.58214970 0.34122369
0.63287879 0.49909538 0.47501641
0.64606292 0.71341542 0.34322785
0.69777654 0.76569664 0.46944362
0.38781883 0.47751604 0.39004365
0.33828991 0.46108156 0.55817262
0.46388159 0.55578284 0.35453447
0.59801763 0.36903635 0.46546149
0.60861246 0.38444871 0.65861834
0.61333175 0.25705047 0.33925098
0.19609387 0.49964264 0.37251196
0.21557596 0.57908662 0.33812906
0.24870354 0.54446808 0.14361247
0.25446423 0.37497524 0.33113448
0.29135259 0.37899286 0.23853075
0.23285878 0.38099734 0.22055529
0.10294562 0.46326691 0.16523260
0.11389852 0.43933202 0.27747813
0.15183439 0.41717384 0.19170115
0.16699856 0.58567044 0.09563529
0.09731808 0.58543949 0.28608657
0.36952685 0.56051711 0.25854211
0.35195420 0.59935159 0.40950423
0.46628096 0.42358909 0.40151006
0.44431129 0.45837758 0.25196856
0.33600097 0.37417242 0.43241846
0.40693954 0.38905311 0.51195622
0.30668826 0.47758329 0.54712490
0.35428100 0.49157402 0.60209396
0.48711004 0.57045003 0.30905454
0.46954891 0.57789552 0.41457343
0.64839716 0.63914035 0.57165633
0.68666425 0.61897061 0.48612580
0.62298825 0.62433577 0.31919878
0.55620495 0.57015700 0.57256915
0.53438492 0.54266838 0.46855673
0.54157532 0.62975437 0.48913680
0.60179411 0.82514417 0.46906416
0.60461302 0.78026760 0.57140036
0.57048688 0.75058020 0.48332129
0.65388823 0.75089238 0.30523988
0.69808776 0.80071810 0.51406311
0.65483039 0.41612063 0.35045000
0.68252773 0.40080747 0.50198951
0.53662654 0.28783815 0.40961859
0.57023524 0.36263070 0.29720302
0.53605266 0.41494010 0.57814329
0.55616040 0.29610602 0.58351063
0.61503821 0.43299908 0.67357768
0.63552429 0.35534821 0.67184587
0.63797976 0.26813093 0.29502198
0.62290249 0.21919613 0.38045751
position of ions in cartesian coordinates (Angst):
6.23218680 10.56445840 4.71064740
7.78882320 7.96008000 3.97976265
3.88362780 9.14055000 3.22928970
19.57791030 12.75373820 7.47886335
16.68520710 11.59828900 7.50624975
18.07705320 15.49451200 7.47688935
7.84929300 9.82355920 4.08326475
4.83156960 10.73396320 3.49602540
10.59350730 10.80930840 5.22605595
13.26452790 9.51774800 5.23139220
11.02319100 8.46669360 7.09181430
18.39407610 11.47739740 6.76294200
19.50545010 14.48642280 6.80579895
19.29990210 8.42329360 6.70673880
17.35285560 6.39360460 5.64948600
17.19527280 7.31055540 8.57093745
8.22505050 10.48157540 2.61366360
9.04847370 10.23000480 5.14599915
5.56581870 11.25102280 2.08158855
3.77189400 11.95670700 3.90224550
18.31507170 11.64299400 5.11835535
18.98636370 9.98190760 7.12524615
19.38188760 14.26830840 5.14841775
20.93329620 15.31393280 7.04165430
11.63456490 9.55032080 5.85065475
10.14869730 9.22163120 8.37258930
13.91644770 11.11565680 5.31801705
17.94052890 7.38072700 6.98192235
18.25837380 7.68897420 9.87927510
18.39995250 5.14100940 5.08876470
5.88281610 9.99285280 5.58767940
6.46727880 11.58173240 5.07193590
7.46110620 10.88936160 2.15418705
7.63392690 7.49950480 4.96701720
8.74057770 7.57985720 3.57796125
6.98576340 7.61994680 3.30832935
3.08836860 9.26533820 2.47848900
3.41695560 8.78664040 4.16217195
4.55503170 8.34347680 2.87551725
5.00995680 11.71340880 1.43452935
2.91954240 11.70878980 4.29129855
11.08580550 11.21034220 3.87813165
10.55862600 11.98703180 6.14256345
13.98842880 8.47178180 6.02265090
13.32933870 9.16755160 3.77952840
10.08002910 7.48344840 6.48627690
12.20818620 7.78106220 7.67934330
9.20064780 9.55166580 8.20687350
10.62843000 9.83148040 9.03140940
14.61330120 11.40900060 4.63581810
14.08646730 11.55791040 6.21860145
19.45191480 12.78280700 8.57484495
20.59992750 12.37941220 7.29188700
18.68964750 12.48671540 4.78798170
16.68614850 11.40314000 8.58853725
16.03154760 10.85336760 7.02835095
16.24725960 12.59508740 7.33705200
18.05382330 16.50288340 7.03596240
18.13839060 15.60535200 8.57100540
17.11460640 15.01160400 7.24981935
19.61664690 15.01784760 4.57859820
20.94263280 16.01436200 7.71094665
19.64491170 8.32241260 5.25675000
20.47583190 8.01614940 7.52984265
16.09879620 5.75676300 6.14427885
17.10705720 7.25261400 4.45804530
16.08157980 8.29880200 8.67214935
16.68481200 5.92212040 8.75265945
18.45114630 8.65998160 10.10366520
19.06572870 7.10696420 10.07768805
19.13939280 5.36261860 4.42532970
18.68707470 4.38392260 5.70686265
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1424 (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) : 0.1448744E+04 (-0.4419461E+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 = 14191.89522907
-Hartree energ DENC = -19710.23146841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83977758
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00126371
eigenvalues EBANDS = -1102.61061627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.74413785 eV
energy without entropy = 1448.74287415 energy(sigma->0) = 1448.74371662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224090E+04 (-0.1148256E+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 = 14191.89522907
-Hartree energ DENC = -19710.23146841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83977758
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03727914
eigenvalues EBANDS = -2326.73657076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.65419879 eV
energy without entropy = 224.61691965 energy(sigma->0) = 224.64177241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871393E+03 (-0.5835612E+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 = 14191.89522907
-Hartree energ DENC = -19710.23146841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83977758
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02666446
eigenvalues EBANDS = -2913.86521346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.48505858 eV
energy without entropy = -362.51172304 energy(sigma->0) = -362.49394674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7090262E+02 (-0.7067320E+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 = 14191.89522907
-Hartree energ DENC = -19710.23146841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83977758
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03941498
eigenvalues EBANDS = -2984.78058191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38767651 eV
energy without entropy = -433.42709150 energy(sigma->0) = -433.40081484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590131E+01 (-0.1587428E+01)
number of electron 184.0000019 magnetization
augmentation part 8.2855231 magnetization
Broyden mixing:
rms(total) = 0.42601E+01 rms(broyden)= 0.42576E+01
rms(prec ) = 0.44201E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -19710.23146841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83977758
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03954924
eigenvalues EBANDS = -2986.37084733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97780767 eV
energy without entropy = -435.01735691 energy(sigma->0) = -434.99099075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4592796E+02 (-0.1479183E+02)
number of electron 184.0000019 magnetization
augmentation part 6.3924270 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20138.74303512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.13783984
PAW double counting = 10120.45487853 -9974.96183506
entropy T*S EENTRO = 0.05368053
eigenvalues EBANDS = -2532.12831203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04984865 eV
energy without entropy = -389.10352918 energy(sigma->0) = -389.06774216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3443548E+01 (-0.1373576E+01)
number of electron 184.0000018 magnetization
augmentation part 6.0991152 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10391E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
1.2858 1.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20281.75850756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34433176
PAW double counting = 15012.95766578 -14868.18589395
entropy T*S EENTRO = 0.03416563
eigenvalues EBANDS = -2393.13499698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60630066 eV
energy without entropy = -385.64046629 energy(sigma->0) = -385.61768920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1472729E+01 (-0.2101055E+00)
number of electron 184.0000018 magnetization
augmentation part 6.1941777 magnetization
Broyden mixing:
rms(total) = 0.43278E+00 rms(broyden)= 0.43272E+00
rms(prec ) = 0.45185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2633 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20354.47688266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30275349
PAW double counting = 17215.20848193 -17070.64448430
entropy T*S EENTRO = 0.04823899
eigenvalues EBANDS = -2322.70861391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13357180 eV
energy without entropy = -384.18181079 energy(sigma->0) = -384.14965146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5618574E+00 (-0.7604041E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1687765 magnetization
Broyden mixing:
rms(total) = 0.11793E+00 rms(broyden)= 0.11775E+00
rms(prec ) = 0.13791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
2.3210 1.0511 1.0511 0.8402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20437.17719052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46871695
PAW double counting = 18897.20623931 -18752.94567084
entropy T*S EENTRO = 0.04533263
eigenvalues EBANDS = -2243.30607660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57171441 eV
energy without entropy = -383.61704704 energy(sigma->0) = -383.58682528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5473784E-01 (-0.3245372E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1570029 magnetization
Broyden mixing:
rms(total) = 0.11374E+00 rms(broyden)= 0.11355E+00
rms(prec ) = 0.13217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1791
2.2768 1.2303 0.9590 0.9590 0.4701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20455.63747030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00951974
PAW double counting = 18994.16820487 -18849.88874415
entropy T*S EENTRO = 0.05019911
eigenvalues EBANDS = -2225.35562051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51697657 eV
energy without entropy = -383.56717568 energy(sigma->0) = -383.53370961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2350463E-01 (-0.1066740E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1584031 magnetization
Broyden mixing:
rms(total) = 0.87645E-01 rms(broyden)= 0.87355E-01
rms(prec ) = 0.10370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
2.2306 1.4847 1.0470 1.0470 0.6416 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20463.75456048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11740376
PAW double counting = 18974.01135144 -18829.69475880
entropy T*S EENTRO = 0.05470136
eigenvalues EBANDS = -2217.36454388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49347194 eV
energy without entropy = -383.54817331 energy(sigma->0) = -383.51170573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2526291E-01 (-0.4339197E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1552742 magnetization
Broyden mixing:
rms(total) = 0.58374E-01 rms(broyden)= 0.58293E-01
rms(prec ) = 0.73359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
2.0485 2.0485 1.1482 1.1482 0.9160 0.4117 0.4117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20476.58405648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35686806
PAW double counting = 18974.51697263 -18830.15851668
entropy T*S EENTRO = 0.05072226
eigenvalues EBANDS = -2204.78713348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46820903 eV
energy without entropy = -383.51893129 energy(sigma->0) = -383.48511645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1171353E-01 (-0.1956277E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1550914 magnetization
Broyden mixing:
rms(total) = 0.74185E-01 rms(broyden)= 0.74006E-01
rms(prec ) = 0.85267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
2.3453 2.3453 1.1027 1.1027 0.8230 0.8230 0.3514 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20493.31672153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63892289
PAW double counting = 18969.99770090 -18825.59487832
entropy T*S EENTRO = 0.05325189
eigenvalues EBANDS = -2188.37170599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45649550 eV
energy without entropy = -383.50974738 energy(sigma->0) = -383.47424613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1242757E-01 (-0.1976381E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1516867 magnetization
Broyden mixing:
rms(total) = 0.26484E-01 rms(broyden)= 0.26269E-01
rms(prec ) = 0.36780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
2.6485 2.6485 1.1104 1.1104 0.9777 0.7021 0.7021 0.3663 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20505.06529108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83120533
PAW double counting = 18960.83414632 -18816.40763226
entropy T*S EENTRO = 0.05017364
eigenvalues EBANDS = -2176.82360455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44406792 eV
energy without entropy = -383.49424157 energy(sigma->0) = -383.46079247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9418301E-03 (-0.9096977E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1501780 magnetization
Broyden mixing:
rms(total) = 0.25350E-01 rms(broyden)= 0.25305E-01
rms(prec ) = 0.32356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
3.0631 2.5612 1.1252 1.1252 0.9723 0.9723 0.5989 0.5989 0.3635 0.3635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20517.62097787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00533546
PAW double counting = 18942.72679462 -18798.27678645
entropy T*S EENTRO = 0.04917376
eigenvalues EBANDS = -2164.46548395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44500975 eV
energy without entropy = -383.49418352 energy(sigma->0) = -383.46140101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4632394E-02 (-0.4230879E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1484097 magnetization
Broyden mixing:
rms(total) = 0.15390E-01 rms(broyden)= 0.15305E-01
rms(prec ) = 0.21408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
3.4118 2.5067 1.2198 1.2198 0.9854 0.9314 0.9314 0.5572 0.5572 0.3578
0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20525.60937729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09513802
PAW double counting = 18929.07762035 -18784.62062003
entropy T*S EENTRO = 0.04975969
eigenvalues EBANDS = -2156.57909754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44964215 eV
energy without entropy = -383.49940183 energy(sigma->0) = -383.46622871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8618562E-02 (-0.2337384E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1486318 magnetization
Broyden mixing:
rms(total) = 0.11571E-01 rms(broyden)= 0.11537E-01
rms(prec ) = 0.15938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
4.3268 2.3567 2.3567 1.1547 1.1547 0.9727 0.9727 0.8928 0.5467 0.5467
0.3551 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20532.70586480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14646364
PAW double counting = 18916.46273122 -18771.99941692
entropy T*S EENTRO = 0.04936568
eigenvalues EBANDS = -2149.54847419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45826071 eV
energy without entropy = -383.50762639 energy(sigma->0) = -383.47471594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1410797E-01 (-0.3752847E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1479615 magnetization
Broyden mixing:
rms(total) = 0.89906E-02 rms(broyden)= 0.89598E-02
rms(prec ) = 0.10836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
5.0277 2.5831 2.4227 1.2009 1.0896 1.0896 0.8812 0.8812 0.8174 0.5533
0.5533 0.3548 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20542.81459863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21203520
PAW double counting = 18904.38044003 -18759.91634613
entropy T*S EENTRO = 0.04973813
eigenvalues EBANDS = -2139.52057195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47236868 eV
energy without entropy = -383.52210682 energy(sigma->0) = -383.48894806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6644813E-02 (-0.1336348E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1487251 magnetization
Broyden mixing:
rms(total) = 0.48394E-02 rms(broyden)= 0.48179E-02
rms(prec ) = 0.60982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
5.3438 2.5305 2.5305 1.2200 1.1436 1.1436 0.9136 0.9136 0.7549 0.6720
0.5595 0.5595 0.3548 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20545.60337457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21540491
PAW double counting = 18901.31456910 -18756.84922266
entropy T*S EENTRO = 0.04962220
eigenvalues EBANDS = -2136.74294714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47901350 eV
energy without entropy = -383.52863570 energy(sigma->0) = -383.49555423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5301334E-02 (-0.3606303E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1481896 magnetization
Broyden mixing:
rms(total) = 0.37507E-02 rms(broyden)= 0.37490E-02
rms(prec ) = 0.47431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4169
5.8823 2.8215 2.4831 1.3103 1.3103 1.3065 0.9433 0.9433 0.8232 0.8232
0.7909 0.5530 0.5530 0.3548 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20546.71416776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21523672
PAW double counting = 18906.61186869 -18762.14687514
entropy T*S EENTRO = 0.04959126
eigenvalues EBANDS = -2135.63690326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48431483 eV
energy without entropy = -383.53390610 energy(sigma->0) = -383.50084525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5967838E-02 (-0.2663915E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1480946 magnetization
Broyden mixing:
rms(total) = 0.22029E-02 rms(broyden)= 0.21990E-02
rms(prec ) = 0.29399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
6.9589 3.3282 2.3565 2.2238 1.1519 1.1519 1.0343 0.9293 0.9293 0.8292
0.8292 0.8256 0.5529 0.5529 0.3548 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20547.84623761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20826999
PAW double counting = 18912.50282166 -18768.03721815
entropy T*S EENTRO = 0.04967418
eigenvalues EBANDS = -2134.50452740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49028267 eV
energy without entropy = -383.53995685 energy(sigma->0) = -383.50684073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5012565E-02 (-0.2775565E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1479583 magnetization
Broyden mixing:
rms(total) = 0.12860E-02 rms(broyden)= 0.12840E-02
rms(prec ) = 0.16906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5381
7.2867 3.5190 2.3558 2.3558 1.1695 1.1695 1.0484 1.0484 0.9717 0.9717
0.8271 0.8271 0.7814 0.5532 0.5532 0.3548 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20548.65178272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20099048
PAW double counting = 18916.95440651 -18772.48801025
entropy T*S EENTRO = 0.04965569
eigenvalues EBANDS = -2133.69748961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49529523 eV
energy without entropy = -383.54495092 energy(sigma->0) = -383.51184713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1642568E-02 (-0.5835909E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1479282 magnetization
Broyden mixing:
rms(total) = 0.85620E-03 rms(broyden)= 0.85565E-03
rms(prec ) = 0.11862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6071
7.7237 4.0120 2.4370 2.4370 1.6458 1.2966 1.0625 1.0379 1.0379 0.9650
0.9650 0.8486 0.8486 0.7938 0.5532 0.5532 0.3548 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20548.81047258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19837383
PAW double counting = 18916.68080476 -18772.21421547
entropy T*S EENTRO = 0.04965858
eigenvalues EBANDS = -2133.53802160
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49693780 eV
energy without entropy = -383.54659638 energy(sigma->0) = -383.51349066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1800985E-02 (-0.9280922E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1479445 magnetization
Broyden mixing:
rms(total) = 0.75197E-03 rms(broyden)= 0.74993E-03
rms(prec ) = 0.91638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6659
8.0721 4.7140 2.6031 2.6031 1.9387 1.2473 1.2473 1.1005 1.1005 0.8815
0.8815 0.9768 0.8497 0.8497 0.7711 0.5531 0.5531 0.3548 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20548.89704315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19406034
PAW double counting = 18916.15161167 -18771.68507713
entropy T*S EENTRO = 0.04963719
eigenvalues EBANDS = -2133.44886238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49873879 eV
energy without entropy = -383.54837598 energy(sigma->0) = -383.51528452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6100598E-03 (-0.2712946E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1479011 magnetization
Broyden mixing:
rms(total) = 0.39597E-03 rms(broyden)= 0.39388E-03
rms(prec ) = 0.48808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6811
8.2308 5.1812 2.7407 2.6229 1.9324 1.3101 1.3101 1.1305 1.1305 0.8914
0.8914 0.9351 0.9351 0.8788 0.8788 0.8071 0.5531 0.5531 0.3548 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20548.96216330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19424245
PAW double counting = 18915.95032256 -18771.48402437
entropy T*S EENTRO = 0.04964324
eigenvalues EBANDS = -2133.38430410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49934885 eV
energy without entropy = -383.54899209 energy(sigma->0) = -383.51589659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2212256E-03 (-0.6047860E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1478816 magnetization
Broyden mixing:
rms(total) = 0.25083E-03 rms(broyden)= 0.25074E-03
rms(prec ) = 0.32056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7204
8.4033 5.5260 3.0648 2.5603 2.2508 1.4533 1.4533 1.1282 1.1282 1.1016
1.1016 0.8757 0.8757 0.8593 0.8593 0.8536 0.8174 0.5531 0.5531 0.3548
0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20548.98659402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19411079
PAW double counting = 18915.65684968 -18771.19061167
entropy T*S EENTRO = 0.04963418
eigenvalues EBANDS = -2133.35989369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49957007 eV
energy without entropy = -383.54920425 energy(sigma->0) = -383.51611480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1622826E-03 (-0.5662552E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1479114 magnetization
Broyden mixing:
rms(total) = 0.22869E-03 rms(broyden)= 0.22778E-03
rms(prec ) = 0.26847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7367
8.5489 5.7923 3.3056 2.5264 2.3047 1.8546 1.1219 1.1219 1.1965 1.1965
1.1243 1.1243 0.8758 0.8758 0.8801 0.8801 0.8693 0.7937 0.5531 0.5531
0.3548 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20549.01439489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19408885
PAW double counting = 18915.22007631 -18770.75381917
entropy T*S EENTRO = 0.04964275
eigenvalues EBANDS = -2133.33226087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49973236 eV
energy without entropy = -383.54937511 energy(sigma->0) = -383.51627994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6013370E-04 (-0.2186633E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1479186 magnetization
Broyden mixing:
rms(total) = 0.17986E-03 rms(broyden)= 0.17974E-03
rms(prec ) = 0.20347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7568
8.6497 6.0011 3.6351 2.5117 2.2945 2.2945 1.2970 1.2970 1.1918 1.1918
1.1304 1.1304 0.8775 0.8775 0.3548 0.3548 0.5531 0.5531 0.8531 0.8531
0.9626 0.7714 0.7714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20549.02746697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19402821
PAW double counting = 18915.31579119 -18770.84948781
entropy T*S EENTRO = 0.04964290
eigenvalues EBANDS = -2133.31923467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49979249 eV
energy without entropy = -383.54943539 energy(sigma->0) = -383.51634012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3221597E-04 (-0.1388485E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1479177 magnetization
Broyden mixing:
rms(total) = 0.12194E-03 rms(broyden)= 0.12183E-03
rms(prec ) = 0.13814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7644
8.7209 6.1766 3.7809 2.5437 2.5437 2.1129 1.3474 1.3474 1.2790 1.2790
1.1607 1.1607 0.3548 0.3548 0.8793 0.8793 0.5531 0.5531 0.8880 0.8880
0.9590 0.9590 0.7975 0.8266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20549.03322243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19399461
PAW double counting = 18915.40432568 -18770.93799743
entropy T*S EENTRO = 0.04964398
eigenvalues EBANDS = -2133.31350377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49982471 eV
energy without entropy = -383.54946868 energy(sigma->0) = -383.51637270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1548477E-04 (-0.7349882E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1479103 magnetization
Broyden mixing:
rms(total) = 0.63332E-04 rms(broyden)= 0.63174E-04
rms(prec ) = 0.74707E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7900
8.7502 6.5409 4.2453 2.6177 2.6177 1.7962 1.7962 1.3370 1.3370 1.2961
1.2961 1.0944 1.0944 0.3548 0.3548 0.8798 0.8798 0.5531 0.5531 1.0159
1.0159 0.8679 0.8679 0.7942 0.7942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20549.03794947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19403976
PAW double counting = 18915.44059262 -18770.97430007
entropy T*S EENTRO = 0.04964194
eigenvalues EBANDS = -2133.30879964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49984019 eV
energy without entropy = -383.54948213 energy(sigma->0) = -383.51638750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1151475E-04 (-0.4639179E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1479062 magnetization
Broyden mixing:
rms(total) = 0.45233E-04 rms(broyden)= 0.45111E-04
rms(prec ) = 0.52182E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8085
8.7982 6.9111 4.5730 2.8612 2.4537 1.9548 1.9548 1.4264 1.4264 1.2383
1.2383 1.1196 1.1196 0.3548 0.3548 0.5531 0.5531 0.8785 0.8785 1.0701
0.9867 0.9867 0.8728 0.8728 0.7922 0.7922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20549.04193983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19408778
PAW double counting = 18915.42932638 -18770.96303807
entropy T*S EENTRO = 0.04964255
eigenvalues EBANDS = -2133.30486519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49985170 eV
energy without entropy = -383.54949426 energy(sigma->0) = -383.51639922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5761041E-05 (-0.2336839E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1479062 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.89522907
-Hartree energ DENC = -20549.04397147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19407087
PAW double counting = 18915.41374755 -18770.94745403
entropy T*S EENTRO = 0.04964292
eigenvalues EBANDS = -2133.30282797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49985747 eV
energy without entropy = -383.54950039 energy(sigma->0) = -383.51640511
--------------------------------------------------------------------------------------------------------
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 -57.5820 2 -57.4204 3 -57.9657 4 -57.6510 5 -57.5691
6 -58.0324 7 -93.0635 8 -93.5195 9 -93.0563 10 -92.7921
11 -92.7716 12 -93.1794 13 -93.5818 14 -93.1312 15 -92.8319
16 -92.8023 17 -79.3657 18 -79.7117 19 -80.4297 20 -80.2410
21 -79.5197 22 -79.8051 23 -80.5046 24 -80.3005 25 -71.9793
26 -72.2256 27 -72.2475 28 -71.9400 29 -72.1596 30 -72.3291
31 -41.7002 32 -41.6043 33 -43.4092 34 -41.2168 35 -41.1720
36 -41.2783 37 -41.7638 38 -41.7978 39 -41.7315 40 -44.7525
41 -44.6836 42 -39.7535 43 -39.7312 44 -39.6988 45 -39.7604
46 -39.7195 47 -39.7987 48 -42.9220 49 -42.9353 50 -42.9051
51 -42.9637 52 -41.7722 53 -41.6851 54 -43.5542 55 -41.3899
56 -41.3291 57 -41.4699 58 -41.8266 59 -41.8563 60 -41.8037
61 -44.8264 62 -44.7450 63 -39.9272 64 -39.8290 65 -39.8534
66 -39.8407 67 -39.7504 68 -39.8213 69 -42.9267 70 -42.9371
71 -43.0330 72 -43.0449
E-fermi : -5.1869 XC(G=0): -1.0344 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0672 2.00000
2 -25.0043 2.00000
3 -24.5196 2.00000
4 -24.4467 2.00000
5 -24.1605 2.00000
6 -24.0596 2.00000
7 -23.6510 2.00000
8 -23.5280 2.00000
9 -20.5176 2.00000
10 -20.5129 2.00000
11 -20.3303 2.00000
12 -20.3225 2.00000
13 -19.5529 2.00000
14 -19.5390 2.00000
15 -17.3040 2.00000
16 -17.2257 2.00000
17 -16.8140 2.00000
18 -16.6979 2.00000
19 -16.4072 2.00000
20 -16.2732 2.00000
21 -13.7158 2.00000
22 -13.5900 2.00000
23 -13.3725 2.00000
24 -13.2285 2.00000
25 -12.8076 2.00000
26 -12.7666 2.00000
27 -12.5650 2.00000
28 -12.5081 2.00000
29 -12.2731 2.00000
30 -12.1332 2.00000
31 -11.7099 2.00000
32 -11.6221 2.00000
33 -11.4411 2.00000
34 -11.3541 2.00000
35 -11.3280 2.00000
36 -11.3060 2.00000
37 -10.5617 2.00000
38 -10.5169 2.00000
39 -10.2514 2.00000
40 -10.1739 2.00000
41 -10.0168 2.00000
42 -9.9221 2.00000
43 -9.8601 2.00000
44 -9.7816 2.00000
45 -9.6592 2.00000
46 -9.6384 2.00000
47 -9.5511 2.00000
48 -9.5004 2.00000
49 -9.4519 2.00000
50 -9.3850 2.00000
51 -9.2824 2.00000
52 -9.1847 2.00000
53 -9.1544 2.00000
54 -9.0975 2.00000
55 -9.0794 2.00000
56 -8.9424 2.00000
57 -8.8071 2.00000
58 -8.7152 2.00000
59 -8.6410 2.00000
60 -8.6306 2.00000
61 -8.4776 2.00000
62 -8.4436 2.00000
63 -8.2275 2.00000
64 -8.1873 2.00000
65 -8.1066 2.00000
66 -8.0689 2.00000
67 -7.9292 2.00000
68 -7.9222 2.00000
69 -7.8635 2.00000
70 -7.7885 2.00000
71 -7.5428 2.00000
72 -7.4647 2.00000
73 -7.4398 2.00000
74 -7.3482 2.00000
75 -7.2038 2.00000
76 -7.1131 2.00000
77 -7.0699 2.00000
78 -7.0349 2.00000
79 -6.8801 2.00000
80 -6.8508 2.00000
81 -6.7764 2.00000
82 -6.7288 2.00000
83 -6.7110 2.00000
84 -6.5635 2.00000
85 -6.0996 2.00000
86 -6.0474 2.00000
87 -5.9501 2.00000
88 -5.8938 2.00001
89 -5.3968 2.05906
90 -5.3836 2.04663
91 -5.3498 1.98742
92 -5.3233 1.90689
93 -0.8353 -0.00000
94 -0.7625 -0.00000
95 -0.3747 -0.00000
96 -0.3262 -0.00000
97 -0.2016 -0.00000
98 -0.1093 -0.00000
99 -0.0501 -0.00000
100 -0.0278 -0.00000
101 0.1466 0.00000
102 0.2459 0.00000
103 0.2850 0.00000
104 0.3397 0.00000
105 0.3801 0.00000
106 0.4064 0.00000
107 0.5183 0.00000
108 0.5282 0.00000
109 0.5514 0.00000
110 0.6097 0.00000
111 0.6415 0.00000
112 0.6639 0.00000
113 0.6775 0.00000
114 0.7026 0.00000
115 0.7523 0.00000
116 0.7738 0.00000
117 0.8023 0.00000
118 0.8192 0.00000
119 0.8348 0.00000
120 0.8512 0.00000
121 0.9068 0.00000
122 0.9229 0.00000
123 0.9266 0.00000
124 1.0462 0.00000
125 1.0555 0.00000
126 1.0838 0.00000
127 1.0953 0.00000
128 1.1154 0.00000
129 1.1605 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
10.180 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 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 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 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.102 0.202 -0.040 0.015 0.031 -0.006
-3.070 1.328 -0.077 -0.159 0.038 -0.008 -0.017 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -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 5019.37927 3841.45166 5331.05143 625.71893 -454.51680 1358.26151
Hartree 7004.47382 5972.73470 7571.83599 527.64352 -382.03970 1312.77661
E(xc) -723.81866 -724.08188 -723.88669 0.27451 -0.29349 -0.07755
Local -14015.43917-11803.09304-14870.21149 -1145.78793 814.89606 -2673.18271
n-local -65.37740 -62.97453 -64.67724 -0.07720 -0.35112 -1.56086
augment 10.96370 10.19822 10.07533 -0.34603 1.46754 -0.03799
Kinetic 2746.13036 2742.01562 2721.69341 -7.26589 20.74590 3.85161
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9253370 -10.9864963 -11.3565151 0.1599081 -0.0916046 0.0306349
in kB -1.9449252 -1.9558128 -2.0216834 0.0284668 -0.0163074 0.0054536
external PRESSURE = -1.9741405 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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-.364E+02 -.625E+02 0.747E+02 0.394E+02 0.693E+02 -.776E+02 -.302E+01 -.685E+01 0.291E+01 0.945E-05 -.213E-04 -.626E-05
0.145E+02 -.423E+01 -.813E+02 -.146E+02 0.325E+01 0.866E+02 0.480E-01 0.982E+00 -.530E+01 0.196E-05 0.989E-05 0.806E-05
0.416E+02 0.251E+02 0.522E+01 -.448E+02 -.288E+02 -.755E+01 0.322E+01 0.369E+01 0.235E+01 0.348E-04 0.498E-05 0.360E-04
0.405E+02 -.651E+02 -.101E+02 -.427E+02 0.699E+02 0.935E+01 0.214E+01 -.479E+01 0.802E+00 0.160E-04 0.255E-05 0.246E-04
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.171E+00 -.493E+01 0.213E+01 0.100E-05 -.900E-06 0.534E-05
0.426E+01 -.354E+02 -.735E+02 -.402E+01 0.359E+02 0.788E+02 -.228E+00 -.560E+00 -.532E+01 0.147E-05 -.758E-05 0.482E-04
0.620E+02 -.147E+02 -.426E+00 -.668E+02 0.124E+02 -.676E+00 0.474E+01 0.232E+01 0.110E+01 -.142E-04 -.181E-04 0.937E-05
-.350E+02 -.890E+02 0.868E+02 0.370E+02 0.953E+02 -.918E+02 -.200E+01 -.628E+01 0.505E+01 0.575E-05 -.220E-04 -.159E-04
-.370E+02 -.903E+02 -.711E+02 0.374E+02 0.964E+02 0.768E+02 -.329E+00 -.605E+01 -.569E+01 -.875E-05 0.281E-05 0.368E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.727E+00 0.156E+00 0.299E+01 0.180E-04 -.162E-05 -.209E-06
-.711E+02 0.256E+02 -.192E+02 0.735E+02 -.264E+02 0.209E+02 -.243E+01 0.838E+00 -.171E+01 0.125E-04 -.493E-05 -.129E-04
0.374E+02 0.436E+02 -.257E+00 -.400E+02 -.449E+02 0.124E+01 0.263E+01 0.133E+01 -.985E+00 -.290E-05 -.865E-05 -.164E-05
0.706E+01 0.125E+01 0.522E+02 -.760E+01 0.551E+00 -.547E+02 0.542E+00 -.179E+01 0.249E+01 0.103E-04 -.128E-04 0.381E-05
0.374E+02 -.279E+01 -.277E+02 -.398E+02 0.481E+01 0.279E+02 0.231E+01 -.202E+01 -.213E+00 -.474E-05 -.463E-05 -.276E-05
0.185E+02 0.570E+02 -.251E+02 -.196E+02 -.599E+02 0.255E+02 0.109E+01 0.287E+01 -.407E+00 -.847E-06 -.679E-05 -.208E-04
-.279E+02 -.581E+02 -.551E+02 0.292E+02 0.651E+02 0.568E+02 -.130E+01 -.691E+01 -.168E+01 0.838E-05 0.268E-04 -.755E-05
-.756E+02 0.574E+02 -.449E+02 0.814E+02 -.616E+02 0.464E+02 -.570E+01 0.419E+01 -.150E+01 0.294E-04 -.159E-04 -.182E-04
-.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.694E+02 -.515E+01 -.153E+01 0.476E+01 -.663E-05 0.122E-04 0.229E-04
-.350E+02 0.831E+02 -.329E+02 0.369E+02 -.885E+02 0.372E+02 -.194E+01 0.537E+01 -.429E+01 -.506E-05 0.324E-04 -.346E-05
-----------------------------------------------------------------------------------------------
0.396E+02 -.590E+02 -.324E+02 -.497E-13 0.313E-12 0.213E-13 -.396E+02 0.589E+02 0.325E+02 -.116E-03 -.188E-02 0.155E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23219 10.56446 4.71065 0.001860 0.001379 -0.007912
7.78882 7.96008 3.97976 0.004063 -0.002195 0.003422
3.88363 9.14055 3.22929 0.004043 0.002021 0.001690
19.57791 12.75374 7.47886 0.005581 0.011603 0.001554
16.68521 11.59829 7.50625 -0.002072 0.013250 -0.001286
18.07705 15.49451 7.47689 -0.000493 0.000528 -0.003947
7.84929 9.82356 4.08326 -0.024740 -0.006377 -0.012734
4.83157 10.73396 3.49603 -0.008606 0.003315 -0.003220
10.59351 10.80931 5.22606 -0.021348 0.013732 0.000867
13.26453 9.51775 5.23139 0.005666 -0.015872 -0.020017
11.02319 8.46669 7.09181 0.011705 -0.023968 -0.005483
18.39408 11.47740 6.76294 0.013594 -0.027595 0.018534
19.50545 14.48642 6.80580 0.007063 -0.014965 0.000360
19.29990 8.42329 6.70674 0.022240 0.021067 0.065229
17.35286 6.39360 5.64949 -0.012302 0.078761 0.081173
17.19527 7.31056 8.57094 0.134138 0.062380 0.207690
8.22505 10.48158 2.61366 0.001732 -0.013096 -0.002544
9.04847 10.23000 5.14600 0.043595 0.016106 0.011916
5.56582 11.25102 2.08159 0.001598 0.001796 -0.000527
3.77189 11.95671 3.90225 0.000789 -0.001578 0.004394
18.31507 11.64299 5.11836 -0.011060 0.001373 0.000311
18.98636 9.98191 7.12525 0.000947 0.020213 -0.012871
19.38189 14.26831 5.14842 0.004210 0.007745 -0.000058
20.93330 15.31393 7.04165 0.003296 0.003411 -0.005790
11.63456 9.55032 5.85065 0.002807 0.016289 -0.016083
10.14870 9.22163 8.37259 0.002405 0.008776 0.011987
13.91645 11.11566 5.31802 -0.013982 -0.017320 -0.017013
17.94053 7.38073 6.98192 -0.029025 -0.065621 -0.146035
18.25837 7.68897 9.87928 -0.214021 -0.054523 -0.150100
18.39995 5.14101 5.08876 0.056419 -0.060971 -0.000837
5.88282 9.99285 5.58768 0.003277 0.001776 0.002146
6.46728 11.58173 5.07194 0.001703 -0.003376 -0.002420
7.46111 10.88936 2.15419 -0.001604 -0.004737 -0.000549
7.63393 7.49950 4.96702 -0.004012 -0.001159 -0.002287
8.74058 7.57986 3.57796 -0.006504 -0.005439 0.002399
6.98576 7.61995 3.30833 -0.002675 -0.003746 0.000911
3.08837 9.26534 2.47849 -0.000405 0.003189 -0.002829
3.41696 8.78664 4.16217 -0.002736 0.001813 -0.001273
4.55503 8.34348 2.87552 -0.004623 -0.001017 -0.000920
5.00996 11.71341 1.43453 -0.002150 0.001778 0.000329
2.91954 11.70879 4.29130 0.003821 -0.002752 -0.000789
11.08581 11.21034 3.87813 -0.000642 -0.000548 0.009267
10.55863 11.98703 6.14256 -0.002625 -0.016213 -0.006976
13.98843 8.47178 6.02265 -0.004663 0.014300 -0.014596
13.32934 9.16755 3.77953 -0.012005 -0.005279 0.018733
10.08003 7.48345 6.48628 -0.002002 -0.001022 0.000281
12.20819 7.78106 7.67934 -0.005012 0.002215 0.000221
9.20065 9.55167 8.20687 -0.008023 -0.001291 -0.002629
10.62843 9.83148 9.03141 -0.007480 -0.003357 -0.005111
14.61330 11.40900 4.63582 -0.006766 -0.003239 0.008532
14.08647 11.55791 6.21860 -0.015387 0.010236 -0.023411
19.45191 12.78281 8.57484 0.009696 0.004211 0.000371
20.59993 12.37941 7.29189 0.013537 0.005877 0.001294
18.68965 12.48672 4.78798 -0.001542 0.002135 0.001145
16.68615 11.40314 8.58854 0.017148 0.003969 0.015921
16.03155 10.85337 7.02835 0.004933 -0.007832 0.021207
16.24726 12.59509 7.33705 0.005233 -0.017422 0.006564
18.05382 16.50288 7.03596 -0.000811 0.006968 -0.002342
18.13839 15.60535 8.57101 0.005130 0.001081 -0.001095
17.11461 15.01160 7.24982 0.001702 -0.000194 -0.001422
19.61665 15.01785 4.57860 0.001747 -0.003606 0.000604
20.94263 16.01436 7.71095 0.002224 0.014854 0.011540
19.64491 8.32241 5.25675 0.001070 -0.005194 -0.022249
20.47583 8.01615 7.52984 -0.003714 -0.000019 -0.010809
16.09880 5.75676 6.14428 0.001934 0.002759 0.001756
17.10706 7.25261 4.45805 -0.000722 0.008945 -0.005679
16.08158 8.29880 8.67215 -0.017427 -0.004077 -0.003740
16.68481 5.92212 8.75266 -0.010186 -0.021001 -0.006059
18.45115 8.65998 10.10367 0.020126 0.063868 0.016483
19.06573 7.10696 10.07769 0.080308 -0.042952 0.018168
19.13939 5.36262 4.42533 -0.020087 -0.003068 0.007831
18.68707 4.38392 5.70686 -0.019885 0.028908 -0.031189
-----------------------------------------------------------------------------------
total drift: 0.020043 -0.038775 0.022444
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4998574660 eV
energy without entropy= -383.5495003885 energy(sigma->0) = -383.51640511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.178
5 0.673 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.896
12 0.666 0.961 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.235 1.895
16 0.679 0.978 0.236 1.893
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.234 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.240 0.014 3.215
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
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 0.161
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 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 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 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 716.751
User time (sec): 649.522
System time (sec): 67.229
Elapsed time (sec): 720.001
Maximum memory used (kb): 1305556.
Average memory used (kb): N/A
Minor page faults: 399110
Major page faults: 0
Voluntary context switches: 12567