iterations/neb0_image06_iter21_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:49:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 37 1.10 38 1.10 8 1.86
4 0.583 0.347 0.309- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.520 0.387 0.463- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.340 0.502 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.418- 20 1.67 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.337 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.605 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.480 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.630 0.330- 41 0.97 8 1.67
21 0.608 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.407 0.588- 9 1.74 10 1.75 11 1.76
26 0.231 0.350 0.410- 49 1.02 48 1.02 11 1.72
27 0.131 0.451 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.582 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72
30 0.689 0.629 0.634- 72 1.02 71 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.333 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.359 0.408 0.634- 2 1.10
36 0.407 0.437 0.578- 2 1.10
37 0.494 0.549 0.412- 3 1.10
38 0.461 0.491 0.352- 3 1.10
39 0.462 0.489 0.470- 3 1.10
40 0.441 0.651 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.229 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.331 0.688- 10 1.49
45 0.202 0.427 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.545- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.360 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.445 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.477- 21 0.98
55 0.502 0.419 0.417- 5 1.09
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.338 0.466- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.272 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.603- 15 1.49
66 0.620 0.556 0.658- 15 1.49
67 0.556 0.635 0.415- 16 1.50
68 0.623 0.704 0.425- 16 1.49
69 0.600 0.578 0.268- 29 1.02
70 0.648 0.620 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 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)
0.358453160 0.535642940 0.423009720
0.371187620 0.426520450 0.569430330
0.462129190 0.522404100 0.411866530
0.583457340 0.347151550 0.308826010
0.520378950 0.386724540 0.463415310
0.506534250 0.247468550 0.267299680
0.339502640 0.502448490 0.534100480
0.413134600 0.579162580 0.418285920
0.234278900 0.486052990 0.556681050
0.178643010 0.403083510 0.680041500
0.230234830 0.337390090 0.524145000
0.579354800 0.379886620 0.426163470
0.567417390 0.258089380 0.290891300
0.644910860 0.500418350 0.459631400
0.635987090 0.609361660 0.597060520
0.605485290 0.635284920 0.407713680
0.342841630 0.562693790 0.609329560
0.286655600 0.480334220 0.526078170
0.415233710 0.622418480 0.514361560
0.413621410 0.629795330 0.330132480
0.608131930 0.331229090 0.494158960
0.601171360 0.455655600 0.430850490
0.582533970 0.219405350 0.385206440
0.597165560 0.221248670 0.210961420
0.214653200 0.407392930 0.588150380
0.231464150 0.349612730 0.410499280
0.131105110 0.451353090 0.672898780
0.629363180 0.581538500 0.486514540
0.616678620 0.615775540 0.298126120
0.688772220 0.629270120 0.633612440
0.358195040 0.495186980 0.372995030
0.333446640 0.572585810 0.400944760
0.366591640 0.594915670 0.596212970
0.367849100 0.385510800 0.520967390
0.358524450 0.408449180 0.633941730
0.406889390 0.437499750 0.577704130
0.494400660 0.548519580 0.411896950
0.460588840 0.490923370 0.351747860
0.462120270 0.489133540 0.469902950
0.440679670 0.651494520 0.524138530
0.442437670 0.637507730 0.302454660
0.228553390 0.531771240 0.634624950
0.208818230 0.512695550 0.478932290
0.165786010 0.331383740 0.688200710
0.201705510 0.427484310 0.761913480
0.276168430 0.315719290 0.549049440
0.197105670 0.283990930 0.544508860
0.257879010 0.373755030 0.382660380
0.202987900 0.360459630 0.376605150
0.130939030 0.498986560 0.696551370
0.108462350 0.445429470 0.623073130
0.563979110 0.378955860 0.263002830
0.618729490 0.352301090 0.289169780
0.605807150 0.284227000 0.476502980
0.502159400 0.418735630 0.416924500
0.518426110 0.410208640 0.529952040
0.502975850 0.338282550 0.465778360
0.497245110 0.194330480 0.262738010
0.497220430 0.271582810 0.203948730
0.486144030 0.270282210 0.320160300
0.585459070 0.171105730 0.382927720
0.583928520 0.217066450 0.152303550
0.666991120 0.471811750 0.540240270
0.676642630 0.500191130 0.382905280
0.608425780 0.671311690 0.603393160
0.619584850 0.556342790 0.658361060
0.555715550 0.634569310 0.415115990
0.622506450 0.704214200 0.425460330
0.600236480 0.577631530 0.267799920
0.648207000 0.619598820 0.273681360
0.710109220 0.591910870 0.651112610
0.705728140 0.668248890 0.606138300
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)
0.35845316 0.53564294 0.42300972
0.37118762 0.42652045 0.56943033
0.46212919 0.52240410 0.41186653
0.58345734 0.34715155 0.30882601
0.52037895 0.38672454 0.46341531
0.50653425 0.24746855 0.26729968
0.33950264 0.50244849 0.53410048
0.41313460 0.57916258 0.41828592
0.23427890 0.48605299 0.55668105
0.17864301 0.40308351 0.68004150
0.23023483 0.33739009 0.52414500
0.57935480 0.37988662 0.42616347
0.56741739 0.25808938 0.29089130
0.64491086 0.50041835 0.45963140
0.63598709 0.60936166 0.59706052
0.60548529 0.63528492 0.40771368
0.34284163 0.56269379 0.60932956
0.28665560 0.48033422 0.52607817
0.41523371 0.62241848 0.51436156
0.41362141 0.62979533 0.33013248
0.60813193 0.33122909 0.49415896
0.60117136 0.45565560 0.43085049
0.58253397 0.21940535 0.38520644
0.59716556 0.22124867 0.21096142
0.21465320 0.40739293 0.58815038
0.23146415 0.34961273 0.41049928
0.13110511 0.45135309 0.67289878
0.62936318 0.58153850 0.48651454
0.61667862 0.61577554 0.29812612
0.68877222 0.62927012 0.63361244
0.35819504 0.49518698 0.37299503
0.33344664 0.57258581 0.40094476
0.36659164 0.59491567 0.59621297
0.36784910 0.38551080 0.52096739
0.35852445 0.40844918 0.63394173
0.40688939 0.43749975 0.57770413
0.49440066 0.54851958 0.41189695
0.46058884 0.49092337 0.35174786
0.46212027 0.48913354 0.46990295
0.44067967 0.65149452 0.52413853
0.44243767 0.63750773 0.30245466
0.22855339 0.53177124 0.63462495
0.20881823 0.51269555 0.47893229
0.16578601 0.33138374 0.68820071
0.20170551 0.42748431 0.76191348
0.27616843 0.31571929 0.54904944
0.19710567 0.28399093 0.54450886
0.25787901 0.37375503 0.38266038
0.20298790 0.36045963 0.37660515
0.13093903 0.49898656 0.69655137
0.10846235 0.44542947 0.62307313
0.56397911 0.37895586 0.26300283
0.61872949 0.35230109 0.28916978
0.60580715 0.28422700 0.47650298
0.50215940 0.41873563 0.41692450
0.51842611 0.41020864 0.52995204
0.50297585 0.33828255 0.46577836
0.49724511 0.19433048 0.26273801
0.49722043 0.27158281 0.20394873
0.48614403 0.27028221 0.32016030
0.58545907 0.17110573 0.38292772
0.58392852 0.21706645 0.15230355
0.66699112 0.47181175 0.54024027
0.67664263 0.50019113 0.38290528
0.60842578 0.67131169 0.60339316
0.61958485 0.55634279 0.65836106
0.55571555 0.63456931 0.41511599
0.62250645 0.70421420 0.42546033
0.60023648 0.57763153 0.26779992
0.64820700 0.61959882 0.27368136
0.71010922 0.59191087 0.65111261
0.70572814 0.66824889 0.60613830
position of ions in cartesian coordinates (Angst):
10.75359480 10.71285880 6.34514580
11.13562860 8.53040900 8.54145495
13.86387570 10.44808200 6.17799795
17.50372020 6.94303100 4.63239015
15.61136850 7.73449080 6.95122965
15.19602750 4.94937100 4.00949520
10.18507920 10.04896980 8.01150720
12.39403800 11.58325160 6.27428880
7.02836700 9.72105980 8.35021575
5.35929030 8.06167020 10.20062250
6.90704490 6.74780180 7.86217500
17.38064400 7.59773240 6.39245205
17.02252170 5.16178760 4.36336950
19.34732580 10.00836700 6.89447100
19.07961270 12.18723320 8.95590780
18.16455870 12.70569840 6.11570520
10.28524890 11.25387580 9.13994340
8.59966800 9.60668440 7.89117255
12.45701130 12.44836960 7.71542340
12.40864230 12.59590660 4.95198720
18.24395790 6.62458180 7.41238440
18.03514080 9.11311200 6.46275735
17.47601910 4.38810700 5.77809660
17.91496680 4.42497340 3.16442130
6.43959600 8.14785860 8.82225570
6.94392450 6.99225460 6.15748920
3.93315330 9.02706180 10.09348170
18.88089540 11.63077000 7.29771810
18.50035860 12.31551080 4.47189180
20.66316660 12.58540240 9.50418660
10.74585120 9.90373960 5.59492545
10.00339920 11.45171620 6.01417140
10.99774920 11.89831340 8.94319455
11.03547300 7.71021600 7.81451085
10.75573350 8.16898360 9.50912595
12.20668170 8.74999500 8.66556195
14.83201980 10.97039160 6.17845425
13.81766520 9.81846740 5.27621790
13.86360810 9.78267080 7.04854425
13.22039010 13.02989040 7.86207795
13.27313010 12.75015460 4.53681990
6.85660170 10.63542480 9.51937425
6.26454690 10.25391100 7.18398435
4.97358030 6.62767480 10.32301065
6.05116530 8.54968620 11.42870220
8.28505290 6.31438580 8.23574160
5.91317010 5.67981860 8.16763290
7.73637030 7.47510060 5.73990570
6.08963700 7.20919260 5.64907725
3.92817090 9.97973120 10.44827055
3.25387050 8.90858940 9.34609695
16.91937330 7.57911720 3.94504245
18.56188470 7.04602180 4.33754670
18.17421450 5.68454000 7.14754470
15.06478200 8.37471260 6.25386750
15.55278330 8.20417280 7.94928060
15.08927550 6.76565100 6.98667540
14.91735330 3.88660960 3.94107015
14.91661290 5.43165620 3.05923095
14.58432090 5.40564420 4.80240450
17.56377210 3.42211460 5.74391580
17.51785560 4.34132900 2.28455325
20.00973360 9.43623500 8.10360405
20.29927890 10.00382260 5.74357920
18.25277340 13.42623380 9.05089740
18.58754550 11.12685580 9.87541590
16.67146650 12.69138620 6.22673985
18.67519350 14.08428400 6.38190495
18.00709440 11.55263060 4.01699880
19.44621000 12.39197640 4.10522040
21.30327660 11.83821740 9.76668915
21.17184420 13.36497780 9.09207450
--------------------------------------------------------------------------------------------------------
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 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2401
Maximum index for augmentation-charges 4247 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1620685E+04 (-0.4228357E+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 = 15276.69871523
-Hartree energ DENC = -20793.54332202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96842236
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01791365
eigenvalues EBANDS = -932.30645401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.68522739 eV
energy without entropy = 1620.66731374 energy(sigma->0) = 1620.67925617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319631E+04 (-0.1241222E+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 = 15276.69871523
-Hartree energ DENC = -20793.54332202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96842236
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00865816
eigenvalues EBANDS = -2251.92802560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.05440031 eV
energy without entropy = 301.04574214 energy(sigma->0) = 301.05151425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6590753E+03 (-0.6549529E+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 = 15276.69871523
-Hartree energ DENC = -20793.54332202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96842236
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01333751
eigenvalues EBANDS = -2911.00803816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.02093291 eV
energy without entropy = -358.03427041 energy(sigma->0) = -358.02537874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7523399E+02 (-0.7496009E+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 = 15276.69871523
-Hartree energ DENC = -20793.54332202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96842236
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03011120
eigenvalues EBANDS = -2986.25880367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25492473 eV
energy without entropy = -433.28503593 energy(sigma->0) = -433.26496180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1687847E+01 (-0.1685439E+01)
number of electron 184.0000007 magnetization
augmentation part 8.2921903 magnetization
Broyden mixing:
rms(total) = 0.42681E+01 rms(broyden)= 0.42656E+01
rms(prec ) = 0.44282E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -20793.54332202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96842236
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03030087
eigenvalues EBANDS = -2987.94683986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94277124 eV
energy without entropy = -434.97307211 energy(sigma->0) = -434.95287153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4601632E+02 (-0.1505876E+02)
number of electron 184.0000004 magnetization
augmentation part 6.3934587 magnetization
Broyden mixing:
rms(total) = 0.20862E+01 rms(broyden)= 0.20854E+01
rms(prec ) = 0.21240E+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 = 15276.69871523
-Hartree energ DENC = -21219.99105485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.30105218
PAW double counting = 10132.97693571 -9987.49245570
entropy T*S EENTRO = 0.04438527
eigenvalues EBANDS = -2535.70573946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92645603 eV
energy without entropy = -388.97084130 energy(sigma->0) = -388.94125112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3489299E+01 (-0.1258758E+01)
number of electron 184.0000004 magnetization
augmentation part 6.1025096 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10420E+01
rms(prec ) = 0.10674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21359.83099464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.48553448
PAW double counting = 15047.06647952 -14902.29718792
entropy T*S EENTRO = 0.04684864
eigenvalues EBANDS = -2399.84825778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.43715687 eV
energy without entropy = -385.48400551 energy(sigma->0) = -385.45277309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1417521E+01 (-0.2750519E+00)
number of electron 184.0000004 magnetization
augmentation part 6.1961444 magnetization
Broyden mixing:
rms(total) = 0.43243E+00 rms(broyden)= 0.43236E+00
rms(prec ) = 0.45078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.2519 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21430.38312767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46553536
PAW double counting = 17280.02022007 -17135.46926514
entropy T*S EENTRO = 0.02027461
eigenvalues EBANDS = -2331.61369342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.01963537 eV
energy without entropy = -384.03990999 energy(sigma->0) = -384.02639358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5721920E+00 (-0.6130078E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1681087 magnetization
Broyden mixing:
rms(total) = 0.98207E-01 rms(broyden)= 0.98134E-01
rms(prec ) = 0.11755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
2.2854 1.0291 1.0291 1.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21509.64429842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58045758
PAW double counting = 18941.92628798 -18797.67164247
entropy T*S EENTRO = 0.03601031
eigenvalues EBANDS = -2255.61467922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44744342 eV
energy without entropy = -383.48345373 energy(sigma->0) = -383.45944686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5982107E-01 (-0.1598290E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1544494 magnetization
Broyden mixing:
rms(total) = 0.74052E-01 rms(broyden)= 0.74009E-01
rms(prec ) = 0.88576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
2.2455 1.3345 0.8849 1.0351 1.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21532.61468021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24346039
PAW double counting = 19042.93423496 -18898.63744261
entropy T*S EENTRO = 0.04356327
eigenvalues EBANDS = -2233.29717897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38762235 eV
energy without entropy = -383.43118562 energy(sigma->0) = -383.40214344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1399710E-01 (-0.4357278E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1543143 magnetization
Broyden mixing:
rms(total) = 0.64104E-01 rms(broyden)= 0.63999E-01
rms(prec ) = 0.78750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
2.0922 1.7928 1.0781 1.0781 0.7631 0.7631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21543.37591859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42295187
PAW double counting = 19023.66404094 -18879.31381432
entropy T*S EENTRO = 0.04664320
eigenvalues EBANDS = -2222.75794918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37362525 eV
energy without entropy = -383.42026846 energy(sigma->0) = -383.38917299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.9666329E-02 (-0.1446341E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1535565 magnetization
Broyden mixing:
rms(total) = 0.72248E-01 rms(broyden)= 0.71933E-01
rms(prec ) = 0.85229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
2.2368 2.2368 1.1156 1.1156 0.9312 0.9312 0.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21555.20810438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63638903
PAW double counting = 19013.77087580 -18869.38169529
entropy T*S EENTRO = 0.04541501
eigenvalues EBANDS = -2211.16725992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36395893 eV
energy without entropy = -383.40937394 energy(sigma->0) = -383.37909726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1258596E-01 (-0.6528228E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1532130 magnetization
Broyden mixing:
rms(total) = 0.55049E-01 rms(broyden)= 0.54802E-01
rms(prec ) = 0.64442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
2.2375 2.2375 1.1752 1.1752 0.9764 0.9764 0.3107 0.3107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21569.26742917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90348259
PAW double counting = 19014.66693941 -18870.24180253
entropy T*S EENTRO = 0.04713738
eigenvalues EBANDS = -2197.40012145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35137296 eV
energy without entropy = -383.39851034 energy(sigma->0) = -383.36708542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.2515017E-02 (-0.3924683E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1513474 magnetization
Broyden mixing:
rms(total) = 0.21648E-01 rms(broyden)= 0.21363E-01
rms(prec ) = 0.31697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
2.6952 2.6604 1.0302 1.0302 1.0516 1.0516 0.7458 0.3579 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21574.07771218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99319288
PAW double counting = 19018.51107042 -18874.08268881
entropy T*S EENTRO = 0.04622106
eigenvalues EBANDS = -2192.67936213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34885794 eV
energy without entropy = -383.39507901 energy(sigma->0) = -383.36426496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2399964E-02 (-0.1080659E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1501210 magnetization
Broyden mixing:
rms(total) = 0.19131E-01 rms(broyden)= 0.19116E-01
rms(prec ) = 0.26002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
3.0250 2.5302 1.1128 1.1128 1.1284 1.1284 0.9865 0.6691 0.3172 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21585.91665356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16458133
PAW double counting = 18996.95608552 -18852.49987719
entropy T*S EENTRO = 0.04637920
eigenvalues EBANDS = -2181.04219404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35125791 eV
energy without entropy = -383.39763711 energy(sigma->0) = -383.36671764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9111106E-02 (-0.7206104E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1488855 magnetization
Broyden mixing:
rms(total) = 0.13052E-01 rms(broyden)= 0.13019E-01
rms(prec ) = 0.18498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
3.5671 2.5075 1.3772 1.3772 1.0578 1.0578 1.0109 0.8133 0.8133 0.3138
0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21593.06917064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23098839
PAW double counting = 18985.25433540 -18840.79356042
entropy T*S EENTRO = 0.04780807
eigenvalues EBANDS = -2173.97119064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36036901 eV
energy without entropy = -383.40817708 energy(sigma->0) = -383.37630504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1253620E-01 (-0.2842007E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1482544 magnetization
Broyden mixing:
rms(total) = 0.10044E-01 rms(broyden)= 0.10014E-01
rms(prec ) = 0.13135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
4.2746 2.4496 2.3042 1.0901 1.0901 1.1261 1.1261 0.8415 0.8415 0.7935
0.3140 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21602.21488003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30369324
PAW double counting = 18968.54682822 -18824.08082778
entropy T*S EENTRO = 0.05008445
eigenvalues EBANDS = -2164.91822414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37290521 eV
energy without entropy = -383.42298966 energy(sigma->0) = -383.38960003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8864879E-02 (-0.3306335E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1474512 magnetization
Broyden mixing:
rms(total) = 0.11577E-01 rms(broyden)= 0.11560E-01
rms(prec ) = 0.13404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
4.6168 2.4752 2.3615 1.1496 1.1496 1.0972 1.0972 0.8599 0.8599 0.8812
0.6888 0.3142 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21607.31922763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33603859
PAW double counting = 18966.14474060 -18821.68049398
entropy T*S EENTRO = 0.05202893
eigenvalues EBANDS = -2159.85527741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38177009 eV
energy without entropy = -383.43379902 energy(sigma->0) = -383.39911307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4671565E-02 (-0.1521693E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1480922 magnetization
Broyden mixing:
rms(total) = 0.97656E-02 rms(broyden)= 0.97615E-02
rms(prec ) = 0.11200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
4.8644 2.4788 2.4788 1.0327 1.0327 1.0485 1.0485 1.1098 1.1098 0.9143
0.9143 0.7339 0.3141 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21608.84848227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33373590
PAW double counting = 18965.84321658 -18821.37675104
entropy T*S EENTRO = 0.05219457
eigenvalues EBANDS = -2158.33077621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38644166 eV
energy without entropy = -383.43863622 energy(sigma->0) = -383.40383985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.2604266E-02 (-0.4214342E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1477833 magnetization
Broyden mixing:
rms(total) = 0.67474E-02 rms(broyden)= 0.67429E-02
rms(prec ) = 0.80493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
5.2124 2.5694 2.3622 1.3801 1.3801 1.1074 1.1074 1.0536 1.0536 0.9310
0.9310 0.7071 0.3141 0.2905 0.5674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21609.98532241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33987522
PAW double counting = 18967.40885674 -18822.94283477
entropy T*S EENTRO = 0.05233483
eigenvalues EBANDS = -2157.20237636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38904592 eV
energy without entropy = -383.44138075 energy(sigma->0) = -383.40649087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5625421E-02 (-0.5749214E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1477368 magnetization
Broyden mixing:
rms(total) = 0.30097E-02 rms(broyden)= 0.29964E-02
rms(prec ) = 0.39634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
5.9296 2.7708 2.3339 1.5488 1.5488 1.2300 1.0708 1.0708 0.8839 0.8839
0.9523 0.9523 0.7079 0.7079 0.3141 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21611.28274646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33485940
PAW double counting = 18969.60472076 -18825.13697090
entropy T*S EENTRO = 0.05204100
eigenvalues EBANDS = -2155.90699597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39467134 eV
energy without entropy = -383.44671234 energy(sigma->0) = -383.41201834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3807974E-02 (-0.3568729E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1480293 magnetization
Broyden mixing:
rms(total) = 0.31713E-02 rms(broyden)= 0.31628E-02
rms(prec ) = 0.37114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
6.1374 2.8827 2.3100 1.6982 1.6982 1.2084 1.2084 1.1390 1.1390 1.0066
1.0066 0.7577 0.7577 0.7749 0.7113 0.3141 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21612.22195017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33117156
PAW double counting = 18970.12503376 -18825.65631654
entropy T*S EENTRO = 0.05184836
eigenvalues EBANDS = -2154.96868711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39847932 eV
energy without entropy = -383.45032767 energy(sigma->0) = -383.41576210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2454568E-02 (-0.1540770E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1479127 magnetization
Broyden mixing:
rms(total) = 0.17070E-02 rms(broyden)= 0.17022E-02
rms(prec ) = 0.21999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
6.9715 3.4212 2.4009 1.8205 1.4891 1.4891 1.2080 1.2080 1.0685 1.0685
0.9668 0.9668 0.7457 0.7457 0.7383 0.7383 0.3141 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21612.52926098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32868345
PAW double counting = 18969.66656786 -18825.19810363
entropy T*S EENTRO = 0.05207414
eigenvalues EBANDS = -2154.66131556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40093389 eV
energy without entropy = -383.45300803 energy(sigma->0) = -383.41829193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2656794E-02 (-0.1623227E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1478451 magnetization
Broyden mixing:
rms(total) = 0.15877E-02 rms(broyden)= 0.15843E-02
rms(prec ) = 0.18274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
7.0657 3.4803 2.2780 1.7998 1.3916 1.3916 1.4468 1.1164 1.1164 1.2735
1.0976 1.0976 0.8392 0.8392 0.7044 0.7078 0.7078 0.2905 0.3141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21613.08892126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32560742
PAW double counting = 18971.67638880 -18827.20767121
entropy T*S EENTRO = 0.05193009
eigenvalues EBANDS = -2154.10134535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40359068 eV
energy without entropy = -383.45552077 energy(sigma->0) = -383.42090071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.7982715E-03 (-0.6301040E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1478466 magnetization
Broyden mixing:
rms(total) = 0.12713E-02 rms(broyden)= 0.12684E-02
rms(prec ) = 0.14689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
7.4777 3.6591 2.3306 2.3306 1.6101 1.6101 1.1920 1.1920 1.1569 1.1569
1.0793 1.0793 0.2905 0.3141 0.7567 0.7567 0.7776 0.7776 0.6989 0.6502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21613.13390768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32427682
PAW double counting = 18971.43889308 -18826.96997372
entropy T*S EENTRO = 0.05205944
eigenvalues EBANDS = -2154.05615773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40438895 eV
energy without entropy = -383.45644840 energy(sigma->0) = -383.42174210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6081737E-03 (-0.3798489E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1478390 magnetization
Broyden mixing:
rms(total) = 0.90961E-03 rms(broyden)= 0.90709E-03
rms(prec ) = 0.10557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6037
7.8001 4.3114 2.6157 2.6157 1.4468 1.4468 1.5177 1.5177 1.0757 1.0757
1.1036 1.1036 0.9728 0.7874 0.7874 0.2905 0.3141 0.7852 0.7297 0.6905
0.6905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21613.24998422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32285362
PAW double counting = 18971.81331212 -18827.34419467
entropy T*S EENTRO = 0.05193100
eigenvalues EBANDS = -2153.93933580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40499713 eV
energy without entropy = -383.45692812 energy(sigma->0) = -383.42230746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5890229E-03 (-0.4108012E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1478428 magnetization
Broyden mixing:
rms(total) = 0.62691E-03 rms(broyden)= 0.62439E-03
rms(prec ) = 0.71876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6092
8.2466 4.4649 2.4989 2.4989 1.6623 1.6623 1.4686 1.4686 1.1239 1.1239
1.1342 1.1342 0.2905 0.3141 0.9882 0.8813 0.8813 0.7528 0.7528 0.7475
0.7475 0.5595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21613.27618081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32152245
PAW double counting = 18971.41152849 -18826.94241344
entropy T*S EENTRO = 0.05202156
eigenvalues EBANDS = -2153.91248521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40558615 eV
energy without entropy = -383.45760770 energy(sigma->0) = -383.42292667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1105759E-03 (-0.5850762E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1478148 magnetization
Broyden mixing:
rms(total) = 0.24648E-03 rms(broyden)= 0.24569E-03
rms(prec ) = 0.31902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6432
8.4300 4.9522 2.6083 2.6083 1.9415 1.9415 1.4271 1.4271 1.1427 1.1427
1.1345 1.0357 1.0357 1.0051 1.0051 0.2905 0.3141 0.7567 0.7567 0.7726
0.7726 0.7181 0.5739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21613.32595771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32163058
PAW double counting = 18971.55490730 -18827.08588737
entropy T*S EENTRO = 0.05198904
eigenvalues EBANDS = -2153.86279938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40569672 eV
energy without entropy = -383.45768576 energy(sigma->0) = -383.42302640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1780151E-03 (-0.7335564E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1477989 magnetization
Broyden mixing:
rms(total) = 0.22578E-03 rms(broyden)= 0.22522E-03
rms(prec ) = 0.26546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
8.5515 5.2722 2.7739 2.5576 1.8280 1.6891 1.6891 1.4393 1.4393 1.1624
1.1624 1.2312 1.0834 0.9613 0.9613 0.2905 0.3141 0.7555 0.7555 0.8479
0.8479 0.7687 0.7687 0.5825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21613.34326253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32141973
PAW double counting = 18971.50121358 -18827.03227894
entropy T*S EENTRO = 0.05197867
eigenvalues EBANDS = -2153.84536606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40587474 eV
energy without entropy = -383.45785341 energy(sigma->0) = -383.42320096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6531847E-04 (-0.3170389E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1477949 magnetization
Broyden mixing:
rms(total) = 0.14242E-03 rms(broyden)= 0.14210E-03
rms(prec ) = 0.16699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6917
8.6899 5.6123 3.1673 2.4639 2.4639 1.8059 1.8059 1.4514 1.4514 1.1433
1.1433 1.1725 1.0332 1.0332 0.2905 0.3141 1.0707 0.7577 0.7577 0.8718
0.8718 0.7986 0.7986 0.7423 0.5819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21613.35266859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32158963
PAW double counting = 18971.50503457 -18827.03613036
entropy T*S EENTRO = 0.05199070
eigenvalues EBANDS = -2153.83617684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40594006 eV
energy without entropy = -383.45793075 energy(sigma->0) = -383.42327029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4559934E-04 (-0.1947681E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1477977 magnetization
Broyden mixing:
rms(total) = 0.11224E-03 rms(broyden)= 0.11220E-03
rms(prec ) = 0.12581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6846
8.8480 5.8030 3.5121 2.3594 2.1600 2.1600 1.4203 1.4203 1.3086 1.3086
1.3482 1.1540 1.1540 0.2905 0.3141 1.0636 1.0636 0.7572 0.7572 0.9400
0.9400 0.8298 0.8298 0.7364 0.7364 0.5857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21613.36007547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32162544
PAW double counting = 18971.44727602 -18826.97838085
entropy T*S EENTRO = 0.05198780
eigenvalues EBANDS = -2153.82883942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40598566 eV
energy without entropy = -383.45797346 energy(sigma->0) = -383.42331492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9538509E-05 (-0.6591108E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1477977 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15276.69871523
-Hartree energ DENC = -21613.36103237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32165390
PAW double counting = 18971.41348190 -18826.94457694
entropy T*S EENTRO = 0.05198844
eigenvalues EBANDS = -2153.82793095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40599520 eV
energy without entropy = -383.45798364 energy(sigma->0) = -383.42332468
--------------------------------------------------------------------------------------------------------
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 -57.6209 2 -57.5428 3 -57.8418 4 -57.6812 5 -57.5164
6 -58.0231 7 -93.1937 8 -93.4305 9 -93.3449 10 -93.0725
11 -93.0216 12 -93.1905 13 -93.5852 14 -93.2492 15 -93.0459
16 -93.0630 17 -79.4884 18 -79.9554 19 -80.3911 20 -80.1268
21 -79.5322 22 -79.9017 23 -80.5025 24 -80.2777 25 -72.2528
26 -72.4227 27 -72.5723 28 -72.0882 29 -72.3942 30 -72.5424
31 -41.7286 32 -41.6616 33 -43.5325 34 -41.3572 35 -41.3032
36 -41.3834 37 -41.6972 38 -41.7614 39 -41.6945 40 -44.7279
41 -44.5292 42 -40.1017 43 -40.0016 44 -40.0715 45 -40.0659
46 -39.9709 47 -40.0514 48 -43.1215 49 -43.1418 50 -43.2576
51 -43.2736 52 -41.8164 53 -41.7228 54 -43.6237 55 -41.4580
56 -41.3445 57 -41.4203 58 -41.8062 59 -41.8612 60 -41.7942
61 -44.8137 62 -44.7155 63 -40.0422 64 -39.9544 65 -40.1089
66 -40.0723 67 -40.0736 68 -40.0400 69 -43.1595 70 -43.1269
71 -43.2222 72 -43.2365
E-fermi : -5.4193 XC(G=0): -1.0354 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0622 2.00000
2 -24.8938 2.00000
3 -24.4987 2.00000
4 -24.3937 2.00000
5 -24.2434 2.00000
6 -24.2333 2.00000
7 -23.7226 2.00000
8 -23.7052 2.00000
9 -20.7527 2.00000
10 -20.7251 2.00000
11 -20.5645 2.00000
12 -20.5583 2.00000
13 -19.8066 2.00000
14 -19.7385 2.00000
15 -17.3414 2.00000
16 -17.2575 2.00000
17 -16.8698 2.00000
18 -16.7213 2.00000
19 -16.4239 2.00000
20 -16.3205 2.00000
21 -13.7553 2.00000
22 -13.7106 2.00000
23 -13.4365 2.00000
24 -13.3032 2.00000
25 -13.0361 2.00000
26 -12.9610 2.00000
27 -12.5319 2.00000
28 -12.3969 2.00000
29 -12.3869 2.00000
30 -12.3474 2.00000
31 -11.7993 2.00000
32 -11.7835 2.00000
33 -11.6670 2.00000
34 -11.6293 2.00000
35 -11.5345 2.00000
36 -11.5314 2.00000
37 -10.6863 2.00000
38 -10.6821 2.00000
39 -10.3133 2.00000
40 -10.2812 2.00000
41 -10.0602 2.00000
42 -9.9904 2.00000
43 -9.8805 2.00000
44 -9.8698 2.00000
45 -9.8216 2.00000
46 -9.7953 2.00000
47 -9.7191 2.00000
48 -9.6302 2.00000
49 -9.4877 2.00000
50 -9.4860 2.00000
51 -9.4099 2.00000
52 -9.3716 2.00000
53 -9.2387 2.00000
54 -9.1826 2.00000
55 -9.1414 2.00000
56 -9.1168 2.00000
57 -8.8514 2.00000
58 -8.8354 2.00000
59 -8.7313 2.00000
60 -8.6706 2.00000
61 -8.6215 2.00000
62 -8.5053 2.00000
63 -8.2963 2.00000
64 -8.2779 2.00000
65 -8.1929 2.00000
66 -8.1778 2.00000
67 -8.0280 2.00000
68 -7.9894 2.00000
69 -7.8463 2.00000
70 -7.7705 2.00000
71 -7.6849 2.00000
72 -7.6131 2.00000
73 -7.4682 2.00000
74 -7.3979 2.00000
75 -7.3215 2.00000
76 -7.3116 2.00000
77 -7.2258 2.00000
78 -7.1266 2.00000
79 -7.0663 2.00000
80 -7.0602 2.00000
81 -6.8674 2.00000
82 -6.8203 2.00000
83 -6.7396 2.00000
84 -6.5845 2.00000
85 -6.3253 2.00000
86 -6.2364 2.00000
87 -6.0542 2.00007
88 -5.9842 2.00048
89 -5.6453 2.06779
90 -5.6423 2.06663
91 -5.5803 1.98272
92 -5.5492 1.88231
93 -0.9240 -0.00000
94 -0.6916 -0.00000
95 -0.5287 -0.00000
96 -0.4950 -0.00000
97 -0.3223 -0.00000
98 -0.2703 -0.00000
99 -0.0978 -0.00000
100 -0.0235 0.00000
101 0.0681 0.00000
102 0.1989 0.00000
103 0.2200 0.00000
104 0.2501 0.00000
105 0.2935 0.00000
106 0.3501 0.00000
107 0.4045 0.00000
108 0.4306 0.00000
109 0.4889 0.00000
110 0.5137 0.00000
111 0.5251 0.00000
112 0.5717 0.00000
113 0.6131 0.00000
114 0.6719 0.00000
115 0.7018 0.00000
116 0.7194 0.00000
117 0.7324 0.00000
118 0.7939 0.00000
119 0.8237 0.00000
120 0.8437 0.00000
121 0.8575 0.00000
122 0.8833 0.00000
123 0.9063 0.00000
124 0.9357 0.00000
125 0.9961 0.00000
126 1.0281 0.00000
127 1.0506 0.00000
128 1.0606 0.00000
129 1.0842 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
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.668 -0.008 0.010
0.011 0.014 0.004 8.441 0.002 -0.008 -18.654 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.655
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.022 -0.196 -0.113 0.003 -0.030 -0.018
-3.082 1.332 -0.016 0.158 0.083 -0.002 0.017 0.010
0.022 -0.016 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.196 0.158 -0.005 1.600 -0.006 0.005 0.128 0.002
-0.113 0.083 0.003 -0.006 1.595 -0.006 0.002 0.128
0.003 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3071.20864 5675.91091 6529.56686 1124.61076 1081.33095 -955.66153
Hartree 5134.11118 7707.52198 8771.71880 899.12022 916.50795 -913.11525
E(xc) -724.20815 -723.71638 -724.27704 0.66055 0.40236 0.01922
Local -10185.14494-15346.88635-17306.03730 -1980.99743 -1983.92184 1881.49395
n-local -63.44319 -63.68187 -66.03238 0.59027 0.61780 1.04966
augment 10.01591 9.34375 11.83827 -2.16661 -0.62427 -0.51170
Kinetic 2734.63815 2719.05802 2758.74191 -43.17884 -14.61986 -12.85501
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0596632 -9.6872082 -11.7181401 -1.3610881 -0.3069117 0.4193319
in kB -1.7908183 -1.7245139 -2.0860598 -0.2423005 -0.0546363 0.0746493
external PRESSURE = -1.8671307 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.949E+02 -.167E+02 0.116E+03 -.935E+02 0.165E+02 -.112E+03 -.139E+01 0.287E+00 -.343E+01 0.266E-03 0.228E-04 0.943E-05
-.211E+02 0.128E+03 -.807E+02 0.193E+02 -.125E+03 0.799E+02 0.171E+01 -.246E+01 0.783E+00 0.253E-03 0.103E-03 0.174E-03
-.346E+02 -.314E+00 0.468E+02 0.324E+02 0.230E+01 -.465E+02 0.214E+01 -.196E+01 -.343E+00 0.163E-03 0.465E-04 0.159E-04
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0.702E+02 0.559E+02 -.713E+02 -.672E+02 -.562E+02 0.706E+02 -.304E+01 0.217E+00 0.746E+00 0.640E-04 0.184E-03 0.107E-03
0.115E+03 0.937E+02 0.757E+02 -.112E+03 -.935E+02 -.749E+02 -.295E+01 -.225E+00 -.831E+00 0.106E-03 0.219E-03 0.110E-03
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0.116E+03 -.187E+03 -.279E+03 -.141E+03 0.185E+03 0.308E+03 0.249E+02 0.149E+01 -.286E+02 0.363E-03 -.201E-03 0.160E-03
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0.912E+02 -.239E+03 0.243E+03 -.127E+03 0.251E+03 -.251E+03 0.355E+02 -.123E+02 0.801E+01 0.312E-03 -.389E-03 0.160E-03
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0.132E+03 0.639E+02 -.546E+02 -.132E+03 -.655E+02 0.553E+02 -.315E+00 0.156E+01 -.669E+00 0.102E-03 0.874E-04 0.242E-03
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0.668E+02 -.537E+02 0.447E+02 -.705E+02 0.573E+02 -.464E+02 0.361E+01 -.352E+01 0.163E+01 0.547E-04 -.107E-04 -.794E-05
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0.401E+02 0.566E+02 -.514E+01 -.421E+02 -.588E+02 0.577E+01 0.205E+01 0.225E+01 -.630E+00 0.150E-05 -.237E-04 0.281E-04
-.342E+02 -.109E+02 0.611E+02 0.398E+02 0.142E+02 -.641E+02 -.564E+01 -.332E+01 0.298E+01 0.883E-04 0.638E-04 -.794E-04
0.840E+02 0.111E+01 0.622E+02 -.901E+02 0.320E+00 -.659E+02 0.602E+01 -.143E+01 0.364E+01 -.824E-04 0.362E-04 -.780E-04
0.340E+02 -.777E+02 -.370E+02 -.341E+02 0.844E+02 0.396E+02 0.648E-01 -.674E+01 -.261E+01 -.361E-05 0.905E-04 0.124E-04
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0.180E+02 -.343E+02 0.684E+02 -.208E+02 0.374E+02 -.716E+02 0.273E+01 -.306E+01 0.328E+01 -.287E-04 0.668E-04 0.159E-04
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-.309E+02 0.102E+03 -.193E+02 0.305E+02 -.110E+03 0.173E+02 0.449E+00 0.781E+01 0.202E+01 -.238E-04 0.819E-04 0.446E-04
0.349E+02 -.131E+02 0.318E+02 -.377E+02 0.163E+02 -.354E+02 0.277E+01 -.325E+01 0.347E+01 0.382E-04 0.241E-04 0.417E-04
0.108E+02 -.872E+01 -.749E+02 -.111E+02 0.109E+02 0.796E+02 0.282E+00 -.226E+01 -.481E+01 0.123E-04 0.195E-04 0.359E-06
0.435E+02 0.635E+02 -.204E+02 -.459E+02 -.682E+02 0.207E+02 0.258E+01 0.468E+01 -.213E+00 0.409E-04 0.849E-04 0.345E-04
0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.141E+01 0.518E+01 0.332E+00 0.361E-05 -.310E-04 0.164E-04
0.357E+02 -.681E+01 0.685E+02 -.372E+02 0.914E+01 -.731E+02 0.143E+01 -.233E+01 0.460E+01 -.859E-05 0.994E-04 -.657E-04
0.573E+02 0.463E+01 -.230E+02 -.603E+02 -.241E+01 0.269E+02 0.304E+01 -.221E+01 -.387E+01 -.232E-04 0.933E-04 0.870E-04
-.228E+02 0.127E+03 -.135E+02 0.236E+02 -.135E+03 0.134E+02 -.838E+00 0.825E+01 0.939E-01 -.861E-05 0.276E-04 0.401E-04
0.157E+02 0.308E+02 0.111E+03 -.189E+02 -.316E+02 -.119E+03 0.319E+01 0.838E+00 0.763E+01 -.582E-05 0.400E-04 0.333E-04
-.577E+02 0.211E+02 -.400E+02 0.590E+02 -.224E+02 0.425E+02 -.137E+01 0.125E+01 -.248E+01 -.340E-04 0.214E-04 0.228E-04
-.702E+02 0.168E+01 0.335E+02 0.721E+02 -.170E+01 -.358E+02 -.196E+01 0.450E-02 0.237E+01 -.682E-04 0.422E-04 0.224E-04
0.112E+02 -.520E+02 -.264E+02 -.129E+02 0.546E+02 0.267E+02 0.170E+01 -.255E+01 -.252E+00 -.999E-05 -.369E-04 -.296E-05
0.866E+00 0.137E+02 -.522E+02 -.191E+01 -.159E+02 0.542E+02 0.105E+01 0.221E+01 -.194E+01 -.244E-04 0.255E-05 -.215E-04
0.250E+02 -.360E+02 0.156E+01 -.280E+02 0.360E+02 -.133E+01 0.298E+01 0.328E-02 -.220E+00 0.210E-04 -.365E-04 -.925E-05
-.230E+02 -.649E+02 0.818E+00 0.240E+02 0.677E+02 -.280E+00 -.102E+01 -.285E+01 -.518E+00 -.278E-04 -.902E-04 0.721E-05
0.188E+02 0.320E+02 0.667E+02 -.224E+02 -.374E+02 -.700E+02 0.355E+01 0.534E+01 0.329E+01 0.254E-04 0.608E-04 0.841E-04
-.896E+02 -.255E+02 0.537E+02 0.963E+02 0.262E+02 -.563E+02 -.665E+01 -.624E+00 0.265E+01 -.159E-03 -.572E-04 0.864E-04
-.787E+02 0.416E+02 -.376E+02 0.832E+02 -.468E+02 0.396E+02 -.449E+01 0.525E+01 -.196E+01 -.108E-03 0.913E-04 -.274E-04
-.676E+02 -.728E+02 0.139E+02 0.711E+02 0.784E+02 -.167E+02 -.356E+01 -.555E+01 0.282E+01 -.100E-03 -.120E-03 0.734E-04
-----------------------------------------------------------------------------------------------
-.425E+02 0.212E+02 0.919E+02 -.426E-12 -.995E-13 0.604E-13 0.425E+02 -.213E+02 -.919E+02 0.201E-02 0.222E-02 0.323E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75359 10.71286 6.34515 -0.011013 0.032532 0.002817
11.13563 8.53041 8.54145 -0.008811 -0.003919 0.000291
13.86388 10.44808 6.17800 -0.054841 0.030562 -0.009524
17.50372 6.94303 4.63239 0.021794 -0.040299 0.004373
15.61137 7.73449 6.95123 -0.011510 -0.023945 0.067212
15.19603 4.94937 4.00950 -0.006999 -0.007607 -0.000742
10.18508 10.04897 8.01151 0.045048 0.028762 -0.008538
12.39404 11.58325 6.27429 0.056365 0.060686 -0.019510
7.02837 9.72106 8.35022 0.065152 0.030448 -0.027634
5.35929 8.06167 10.20062 0.004317 -0.006380 0.023188
6.90704 6.74780 7.86217 0.009028 -0.027373 0.004595
17.38064 7.59773 6.39245 -0.060130 0.011737 0.074388
17.02252 5.16179 4.36337 0.013095 0.012771 -0.014236
19.34733 10.00837 6.89447 0.021428 0.084975 -0.045359
19.07961 12.18723 8.95591 -0.154455 -0.069572 -0.150185
18.16456 12.70570 6.11571 0.068420 0.008381 -0.195715
10.28525 11.25388 9.13994 0.000649 0.003971 0.004590
8.59967 9.60668 7.89117 -0.075385 -0.012217 0.014829
12.45701 12.44837 7.71542 -0.042101 0.056042 -0.060548
12.40864 12.59591 4.95199 -0.025248 0.062272 0.038795
18.24396 6.62458 7.41238 0.133629 -0.027392 -0.034794
18.03514 9.11311 6.46276 -0.029766 -0.100647 0.016358
17.47602 4.38811 5.77810 -0.002848 0.005246 0.006337
17.91497 4.42497 3.16442 0.004343 0.000044 0.006833
6.43960 8.14786 8.82226 -0.008019 -0.006604 -0.003916
6.94392 6.99225 6.15749 0.000330 0.008897 -0.000564
3.93315 9.02706 10.09348 0.000800 0.007926 -0.001370
18.88090 11.63077 7.29772 0.066329 0.012516 0.183386
18.50036 12.31551 4.47189 -0.038532 0.047630 0.055286
20.66317 12.58540 9.50419 0.072631 -0.002191 -0.005611
10.74585 9.90374 5.59493 0.010841 0.017164 -0.005644
10.00340 11.45172 6.01417 -0.074661 -0.002041 -0.009742
10.99775 11.89831 8.94319 -0.008250 -0.009516 0.002468
11.03547 7.71022 7.81451 0.001289 -0.004606 -0.003082
10.75573 8.16898 9.50913 0.000745 0.001505 0.000096
12.20668 8.75000 8.66556 0.008038 0.000127 -0.001372
14.83202 10.97039 6.17845 0.001873 0.084592 -0.020099
13.81767 9.81847 5.27622 -0.022256 0.030159 -0.017312
13.86361 9.78267 7.04854 -0.026154 -0.022386 0.056363
13.22039 13.02989 7.86208 -0.019587 0.003646 0.009078
13.27313 12.75015 4.53682 -0.063807 0.019204 0.011522
6.85660 10.63542 9.51937 -0.001139 -0.001488 0.001349
6.26455 10.25391 7.18398 0.000186 -0.005861 0.001617
4.97358 6.62767 10.32301 0.001045 -0.000994 0.003841
6.05117 8.54969 11.42870 0.001668 0.001566 -0.010147
8.28505 6.31439 8.23574 -0.004695 0.003806 -0.000037
5.91317 5.67982 8.16763 -0.001765 0.002691 -0.001301
7.73637 7.47510 5.73991 -0.002736 -0.004662 0.000194
6.08964 7.20919 5.64908 -0.007627 0.000741 -0.004668
3.92817 9.97973 10.44827 0.000979 -0.002061 -0.000761
3.25387 8.90859 9.34610 -0.002138 -0.002492 -0.001502
16.91937 7.57912 3.94504 0.006487 0.011003 0.033748
18.56188 7.04602 4.33755 0.040607 -0.007455 -0.044558
18.17421 5.68454 7.14754 0.044633 -0.065188 0.024110
15.06478 8.37471 6.25387 -0.044049 -0.018730 -0.049459
15.55278 8.20417 7.94928 0.015161 -0.116433 -0.102065
15.08928 6.76565 6.98668 0.122626 -0.028393 0.063193
14.91735 3.88661 3.94107 0.006395 0.000971 -0.000712
14.91661 5.43166 3.05923 -0.005923 0.000854 -0.000380
14.58432 5.40564 4.80240 0.002223 0.000410 -0.000095
17.56377 3.42211 5.74392 0.005116 -0.008876 -0.003657
17.51786 4.34133 2.28455 -0.005166 -0.001573 -0.011810
20.00973 9.43624 8.10360 0.001552 -0.010704 0.013946
20.29928 10.00382 5.74358 -0.008320 -0.012841 0.016381
18.25277 13.42623 9.05090 0.006766 0.026164 0.014174
18.58755 11.12686 9.87542 0.008095 -0.019823 0.048101
16.67147 12.69139 6.22674 -0.010943 0.001270 0.017896
18.67519 14.08428 6.38190 -0.012198 -0.025558 0.019902
18.00709 11.55263 4.01700 -0.024826 -0.035335 -0.004365
19.44621 12.39198 4.10522 0.001134 0.000719 0.012843
21.30328 11.83822 9.76669 -0.001725 0.023995 0.001646
21.17184 13.36498 9.09207 0.006807 -0.000824 0.015265
-----------------------------------------------------------------------------------
total drift: -0.004247 -0.029842 0.039535
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4059951954 eV
energy without entropy= -383.4579836392 energy(sigma->0) = -383.42332468
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.674 1.512 0.017 2.204
4 0.672 1.493 0.013 2.178
5 0.673 1.511 0.017 2.201
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.335 1.961
8 0.673 0.964 0.319 1.955
9 0.675 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.895
12 0.668 0.963 0.336 1.967
13 0.672 0.958 0.318 1.949
14 0.674 0.966 0.273 1.913
15 0.678 0.982 0.237 1.898
16 0.679 0.978 0.240 1.896
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.948 0.010 4.201
20 1.246 2.941 0.011 4.197
21 1.245 2.947 0.011 4.203
22 1.236 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.961 2.240 0.014 3.215
30 0.965 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 0.155
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 0.163
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.154 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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.164 0.002 0.000 0.166
56 0.160 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 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 312.657
User time (sec): 308.318
System time (sec): 4.339
Elapsed time (sec): 312.745
Maximum memory used (kb): 2923892.
Average memory used (kb): N/A
Minor page faults: 240755
Major page faults: 0
Voluntary context switches: 3432