iterations/neb0_image09_iter12_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 00:45:21
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 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.145 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.637 0.641 0.473- 53 1.10 52 1.10 12 1.85 13 1.85
5 0.545 0.586 0.481- 56 1.08 57 1.08 55 1.10 12 1.85
6 0.587 0.778 0.473- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.278 0.488 0.298- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.456 0.471 0.372- 45 1.47 44 1.50 25 1.72 27 1.77
11 0.383 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.599 0.577 0.426- 22 1.64 21 1.65 4 1.85 5 1.85
13 0.634 0.727 0.428- 24 1.67 23 1.68 4 1.85 6 1.87
14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.563 0.323 0.351- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.557 0.368 0.546- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.290 0.521 0.200- 33 0.98 7 1.65
18 0.318 0.509 0.369- 9 1.65 7 1.65
19 0.201 0.560 0.165- 40 0.97 8 1.68
20 0.142 0.595 0.286- 41 0.97 8 1.67
21 0.594 0.585 0.316- 54 0.98 12 1.65
22 0.617 0.502 0.449- 12 1.64 14 1.64
23 0.630 0.716 0.317- 61 0.97 13 1.68
24 0.682 0.769 0.444- 62 0.97 13 1.67
25 0.403 0.474 0.416- 10 1.72 11 1.75 9 1.75
26 0.354 0.458 0.584- 48 1.02 49 1.02 11 1.72
27 0.473 0.555 0.370- 50 1.00 51 1.00 10 1.77
28 0.582 0.372 0.439- 14 1.73 15 1.75 16 1.76
29 0.593 0.387 0.633- 69 1.02 70 1.02 16 1.72
30 0.598 0.260 0.314- 71 1.02 72 1.02 15 1.73
31 0.212 0.497 0.398- 1 1.10
32 0.231 0.576 0.364- 1 1.10
33 0.265 0.542 0.170- 17 0.98
34 0.270 0.372 0.357- 2 1.10
35 0.307 0.376 0.264- 2 1.10
36 0.249 0.378 0.246- 2 1.10
37 0.119 0.460 0.191- 3 1.10
38 0.130 0.436 0.303- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.121- 19 0.97
41 0.113 0.583 0.312- 20 0.97
42 0.385 0.557 0.284- 9 1.49
43 0.368 0.596 0.435- 9 1.49
44 0.482 0.422 0.427- 10 1.50
45 0.460 0.455 0.277- 10 1.47
46 0.352 0.371 0.458- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.573- 26 1.02
49 0.370 0.489 0.628- 26 1.02
50 0.500 0.567 0.335- 27 1.00
51 0.478 0.576 0.430- 27 1.00
52 0.632 0.642 0.546- 4 1.10
53 0.671 0.622 0.460- 4 1.10
54 0.607 0.627 0.294- 21 0.98
55 0.541 0.574 0.552- 5 1.10
56 0.528 0.544 0.451- 5 1.08
57 0.527 0.631 0.465- 5 1.08
58 0.586 0.828 0.443- 6 1.10
59 0.589 0.783 0.546- 6 1.10
60 0.555 0.753 0.457- 6 1.10
61 0.638 0.754 0.280- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.639 0.419 0.324- 14 1.50
64 0.667 0.404 0.476- 14 1.49
65 0.521 0.291 0.384- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.49
68 0.540 0.299 0.558- 16 1.49
69 0.599 0.436 0.648- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.355- 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)
0.223627840 0.525312560 0.339862370
0.275614230 0.395147070 0.291039420
0.145399190 0.454075410 0.241125990
0.637319990 0.640897760 0.472688270
0.544669340 0.585750270 0.480950920
0.586626660 0.777590340 0.472652930
0.277592010 0.488362020 0.298097690
0.176943660 0.533792950 0.258878580
0.369022880 0.537562780 0.373941840
0.456101770 0.470593120 0.372031120
0.383261080 0.420304850 0.498853640
0.599354870 0.577424900 0.425596450
0.634271940 0.727141270 0.427911170
0.627383990 0.423966840 0.421293470
0.562566560 0.322545100 0.350934520
0.557424450 0.368493160 0.545975310
0.290165910 0.521418150 0.200252780
0.317515690 0.508713590 0.369080210
0.201448790 0.559716920 0.164650920
0.141588170 0.594890620 0.285803750
0.594253430 0.585087970 0.316312130
0.616788850 0.501841100 0.448947600
0.629918210 0.716328450 0.317418500
0.681791900 0.768593440 0.443590330
0.403144970 0.474311220 0.416417380
0.354280960 0.458257230 0.583894620
0.473079000 0.555399160 0.369934700
0.582074410 0.371863410 0.439452570
0.592683670 0.387273940 0.632636730
0.597531030 0.259926120 0.313534320
0.212031090 0.496690660 0.398354310
0.231481040 0.576139190 0.364057500
0.264630600 0.541525130 0.169511120
0.270456170 0.372160980 0.356877720
0.307329830 0.376107210 0.264281260
0.248833520 0.378033540 0.246349250
0.118880430 0.460270290 0.191073580
0.129871770 0.436334430 0.303325920
0.167811230 0.414276140 0.217523070
0.182939810 0.582737860 0.121381330
0.113207610 0.582551990 0.311906880
0.385307150 0.557461030 0.284229220
0.367923760 0.596289490 0.435145200
0.482063870 0.421674490 0.426698700
0.460338850 0.454585420 0.276694610
0.351904410 0.371199930 0.458392820
0.422881350 0.386145820 0.537788860
0.322656580 0.474661390 0.573030660
0.370251570 0.488584610 0.627971970
0.500451990 0.566747910 0.335458030
0.477554930 0.575640410 0.430338880
0.632388060 0.641955480 0.545512040
0.671064470 0.621968450 0.460334950
0.606911810 0.627081880 0.293663300
0.541495220 0.573502300 0.552444230
0.528180710 0.543719790 0.450701160
0.527138320 0.631424280 0.464618010
0.585862760 0.828057790 0.443246800
0.588667730 0.783133380 0.545594130
0.554543730 0.753480690 0.457484060
0.637912500 0.753780540 0.279514160
0.682156450 0.803593340 0.488226050
0.638910330 0.419008060 0.324491270
0.666563700 0.403720290 0.476081570
0.520739600 0.290632770 0.383746530
0.554322110 0.365525390 0.271400620
0.520387710 0.417936760 0.552878360
0.540150910 0.299101080 0.557659640
0.599157410 0.435904340 0.647865840
0.619699900 0.358174420 0.646100340
0.622127230 0.271030560 0.269321210
0.607044190 0.222171750 0.354772720
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)
0.22362784 0.52531256 0.33986237
0.27561423 0.39514707 0.29103942
0.14539919 0.45407541 0.24112599
0.63731999 0.64089776 0.47268827
0.54466934 0.58575027 0.48095092
0.58662666 0.77759034 0.47265293
0.27759201 0.48836202 0.29809769
0.17694366 0.53379295 0.25887858
0.36902288 0.53756278 0.37394184
0.45610177 0.47059312 0.37203112
0.38326108 0.42030485 0.49885364
0.59935487 0.57742490 0.42559645
0.63427194 0.72714127 0.42791117
0.62738399 0.42396684 0.42129347
0.56256656 0.32254510 0.35093452
0.55742445 0.36849316 0.54597531
0.29016591 0.52141815 0.20025278
0.31751569 0.50871359 0.36908021
0.20144879 0.55971692 0.16465092
0.14158817 0.59489062 0.28580375
0.59425343 0.58508797 0.31631213
0.61678885 0.50184110 0.44894760
0.62991821 0.71632845 0.31741850
0.68179190 0.76859344 0.44359033
0.40314497 0.47431122 0.41641738
0.35428096 0.45825723 0.58389462
0.47307900 0.55539916 0.36993470
0.58207441 0.37186341 0.43945257
0.59268367 0.38727394 0.63263673
0.59753103 0.25992612 0.31353432
0.21203109 0.49669066 0.39835431
0.23148104 0.57613919 0.36405750
0.26463060 0.54152513 0.16951112
0.27045617 0.37216098 0.35687772
0.30732983 0.37610721 0.26428126
0.24883352 0.37803354 0.24634925
0.11888043 0.46027029 0.19107358
0.12987177 0.43633443 0.30332592
0.16781123 0.41427614 0.21752307
0.18293981 0.58273786 0.12138133
0.11320761 0.58255199 0.31190688
0.38530715 0.55746103 0.28422922
0.36792376 0.59628949 0.43514520
0.48206387 0.42167449 0.42669870
0.46033885 0.45458542 0.27669461
0.35190441 0.37119993 0.45839282
0.42288135 0.38614582 0.53778886
0.32265658 0.47466139 0.57303066
0.37025157 0.48858461 0.62797197
0.50045199 0.56674791 0.33545803
0.47755493 0.57564041 0.43033888
0.63238806 0.64195548 0.54551204
0.67106447 0.62196845 0.46033495
0.60691181 0.62708188 0.29366330
0.54149522 0.57350230 0.55244423
0.52818071 0.54371979 0.45070116
0.52713832 0.63142428 0.46461801
0.58586276 0.82805779 0.44324680
0.58866773 0.78313338 0.54559413
0.55454373 0.75348069 0.45748406
0.63791250 0.75378054 0.27951416
0.68215645 0.80359334 0.48822605
0.63891033 0.41900806 0.32449127
0.66656370 0.40372029 0.47608157
0.52073960 0.29063277 0.38374653
0.55432211 0.36552539 0.27140062
0.52038771 0.41793676 0.55287836
0.54015091 0.29910108 0.55765964
0.59915741 0.43590434 0.64786584
0.61969990 0.35817442 0.64610034
0.62212723 0.27103056 0.26932121
0.60704419 0.22217175 0.35477272
position of ions in cartesian coordinates (Angst):
6.70883520 10.50625120 5.09793555
8.26842690 7.90294140 4.36559130
4.36197570 9.08150820 3.61688985
19.11959970 12.81795520 7.09032405
16.34008020 11.71500540 7.21426380
17.59879980 15.55180680 7.08979395
8.32776030 9.76724040 4.47146535
5.30830980 10.67585900 3.88317870
11.07068640 10.75125560 5.60912760
13.68305310 9.41186240 5.58046680
11.49783240 8.40609700 7.48280460
17.98064610 11.54849800 6.38394675
19.02815820 14.54282540 6.41866755
18.82151970 8.47933680 6.31940205
16.87699680 6.45090200 5.26401780
16.72273350 7.36986320 8.18962965
8.70497730 10.42836300 3.00379170
9.52547070 10.17427180 5.53620315
6.04346370 11.19433840 2.46976380
4.24764510 11.89781240 4.28705625
17.82760290 11.70175940 4.74468195
18.50366550 10.03682200 6.73421400
18.89754630 14.32656900 4.76127750
20.45375700 15.37186880 6.65385495
12.09434910 9.48622440 6.24626070
10.62842880 9.16514460 8.75841930
14.19237000 11.10798320 5.54902050
17.46223230 7.43726820 6.59178855
17.78051010 7.74547880 9.48955095
17.92593090 5.19852240 4.70301480
6.36093270 9.93381320 5.97531465
6.94443120 11.52278380 5.46086250
7.93891800 10.83050260 2.54266680
8.11368510 7.44321960 5.35316580
9.21989490 7.52214420 3.96421890
7.46500560 7.56067080 3.69523875
3.56641290 9.20540580 2.86610370
3.89615310 8.72668860 4.54988880
5.03433690 8.28552280 3.26284605
5.48819430 11.65475720 1.82071995
3.39622830 11.65103980 4.67860320
11.55921450 11.14922060 4.26343830
11.03771280 11.92578980 6.52717800
14.46191610 8.43348980 6.40048050
13.81016550 9.09170840 4.15041915
10.55713230 7.42399860 6.87589230
12.68644050 7.72291640 8.06683290
9.67969740 9.49322780 8.59545990
11.10754710 9.77169220 9.41957955
15.01355970 11.33495820 5.03187045
14.32664790 11.51280820 6.45508320
18.97164180 12.83910960 8.18268060
20.13193410 12.43936900 6.90502425
18.20735430 12.54163760 4.40494950
16.24485660 11.47004600 8.28666345
15.84542130 10.87439580 6.76051740
15.81414960 12.62848560 6.96927015
17.57588280 16.56115580 6.64870200
17.66003190 15.66266760 8.18391195
16.63631190 15.06961380 6.86226090
19.13737500 15.07561080 4.19271240
20.46469350 16.07186680 7.32339075
19.16730990 8.38016120 4.86736905
19.99691100 8.07440580 7.14122355
15.62218800 5.81265540 5.75619795
16.62966330 7.31050780 4.07100930
15.61163130 8.35873520 8.29317540
16.20452730 5.98202160 8.36489460
17.97472230 8.71808680 9.71798760
18.59099700 7.16348840 9.69150510
18.66381690 5.42061120 4.03981815
18.21132570 4.44343500 5.32159080
--------------------------------------------------------------------------------------------------------
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 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 2397
Maximum index for augmentation-charges 1420 (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) : 0.1455429E+04 (-0.4428295E+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 = 15603.41735988
-Hartree energ DENC = -21112.60963583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.99782312
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01594067
eigenvalues EBANDS = -1106.21010210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1455.42945657 eV
energy without entropy = 1455.44539724 energy(sigma->0) = 1455.43477013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1219180E+04 (-0.1144367E+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 = 15603.41735988
-Hartree energ DENC = -21112.60963583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.99782312
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06742326
eigenvalues EBANDS = -2325.47326217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.24966044 eV
energy without entropy = 236.18223717 energy(sigma->0) = 236.22718602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5976406E+03 (-0.5942840E+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 = 15603.41735988
-Hartree energ DENC = -21112.60963583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.99782312
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02254238
eigenvalues EBANDS = -2923.06897857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.39093685 eV
energy without entropy = -361.41347922 energy(sigma->0) = -361.39845097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7125550E+02 (-0.7096466E+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 = 15603.41735988
-Hartree energ DENC = -21112.60963583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.99782312
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03464293
eigenvalues EBANDS = -2994.33657666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.64643438 eV
energy without entropy = -432.68107731 energy(sigma->0) = -432.65798203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584235E+01 (-0.1581390E+01)
number of electron 183.9999893 magnetization
augmentation part 8.2927905 magnetization
Broyden mixing:
rms(total) = 0.42801E+01 rms(broyden)= 0.42777E+01
rms(prec ) = 0.44398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21112.60963583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.99782312
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03508718
eigenvalues EBANDS = -2995.92125584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.23066931 eV
energy without entropy = -434.26575650 energy(sigma->0) = -434.24236504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600089E+02 (-0.1482579E+02)
number of electron 183.9999918 magnetization
augmentation part 6.3951257 magnetization
Broyden mixing:
rms(total) = 0.20922E+01 rms(broyden)= 0.20914E+01
rms(prec ) = 0.21304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21541.37115900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.22202580
PAW double counting = 10162.39134726 -10016.91892758
entropy T*S EENTRO = 0.04172363
eigenvalues EBANDS = -2541.25385789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.22978231 eV
energy without entropy = -388.27150594 energy(sigma->0) = -388.24369019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3479530E+01 (-0.1312136E+01)
number of electron 183.9999921 magnetization
augmentation part 6.1056539 magnetization
Broyden mixing:
rms(total) = 0.10449E+01 rms(broyden)= 0.10446E+01
rms(prec ) = 0.10702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21685.23617650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.39025888
PAW double counting = 15131.90674830 -14987.17094705
entropy T*S EENTRO = 0.03307486
eigenvalues EBANDS = -2401.33227623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.75025227 eV
energy without entropy = -384.78332713 energy(sigma->0) = -384.76127722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1434406E+01 (-0.2633392E+00)
number of electron 183.9999919 magnetization
augmentation part 6.2020733 magnetization
Broyden mixing:
rms(total) = 0.43435E+00 rms(broyden)= 0.43429E+00
rms(prec ) = 0.45293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.2679 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21760.37532086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.35849619
PAW double counting = 17395.62846030 -17251.11547352
entropy T*S EENTRO = 0.02490537
eigenvalues EBANDS = -2328.49597939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31584644 eV
energy without entropy = -383.34075181 energy(sigma->0) = -383.32414823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5563330E+00 (-0.8676660E-01)
number of electron 183.9999920 magnetization
augmentation part 6.1726433 magnetization
Broyden mixing:
rms(total) = 0.12955E+00 rms(broyden)= 0.12940E+00
rms(prec ) = 0.14977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
2.2831 1.1216 0.9480 0.9480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21843.80621367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47813508
PAW double counting = 19096.02361091 -18951.82458324
entropy T*S EENTRO = 0.03106338
eigenvalues EBANDS = -2248.32059132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75951339 eV
energy without entropy = -382.79057677 energy(sigma->0) = -382.76986785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6032628E-01 (-0.4458006E-01)
number of electron 183.9999920 magnetization
augmentation part 6.1657779 magnetization
Broyden mixing:
rms(total) = 0.82170E-01 rms(broyden)= 0.82010E-01
rms(prec ) = 0.99290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
2.2494 1.3632 1.0269 1.0269 0.6043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21862.19693902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92926334
PAW double counting = 19155.23085228 -19011.00195331
entropy T*S EENTRO = 0.03340136
eigenvalues EBANDS = -2230.35287723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69918711 eV
energy without entropy = -382.73258847 energy(sigma->0) = -382.71032090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3569666E-01 (-0.4720819E-02)
number of electron 183.9999920 magnetization
augmentation part 6.1613541 magnetization
Broyden mixing:
rms(total) = 0.64108E-01 rms(broyden)= 0.64064E-01
rms(prec ) = 0.79475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
2.2667 1.3059 1.0374 1.0374 0.7335 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21877.25775541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22340554
PAW double counting = 19162.92665273 -19018.65162504
entropy T*S EENTRO = 0.03945167
eigenvalues EBANDS = -2215.60268540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66349045 eV
energy without entropy = -382.70294212 energy(sigma->0) = -382.67664101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1533607E-01 (-0.3639718E-02)
number of electron 183.9999920 magnetization
augmentation part 6.1575860 magnetization
Broyden mixing:
rms(total) = 0.57440E-01 rms(broyden)= 0.57340E-01
rms(prec ) = 0.71626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
2.2786 2.2786 1.1417 1.1417 0.8992 0.5825 0.5825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21887.63300520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41442927
PAW double counting = 19164.67831073 -19020.38065062
entropy T*S EENTRO = 0.04132844
eigenvalues EBANDS = -2205.42763247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64815438 eV
energy without entropy = -382.68948282 energy(sigma->0) = -382.66193053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2260572E-01 (-0.2376273E-02)
number of electron 183.9999920 magnetization
augmentation part 6.1582319 magnetization
Broyden mixing:
rms(total) = 0.23943E-01 rms(broyden)= 0.23879E-01
rms(prec ) = 0.36097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
2.5890 2.5890 1.1175 1.1175 0.9877 0.6576 0.6576 0.5846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21909.88136579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74426884
PAW double counting = 19127.34242900 -18982.97637118
entropy T*S EENTRO = 0.04028442
eigenvalues EBANDS = -2183.55385943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62554866 eV
energy without entropy = -382.66583308 energy(sigma->0) = -382.63897680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2897523E-02 (-0.1065242E-02)
number of electron 183.9999920 magnetization
augmentation part 6.1568027 magnetization
Broyden mixing:
rms(total) = 0.17593E-01 rms(broyden)= 0.17582E-01
rms(prec ) = 0.26519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
2.9793 2.5984 1.1952 1.1952 1.0611 1.0611 0.6637 0.6637 0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21923.58305291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95608888
PAW double counting = 19122.08730676 -18977.70122921
entropy T*S EENTRO = 0.04048894
eigenvalues EBANDS = -2170.08131907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62265114 eV
energy without entropy = -382.66314007 energy(sigma->0) = -382.63614745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8510794E-02 (-0.9151011E-03)
number of electron 183.9999920 magnetization
augmentation part 6.1532026 magnetization
Broyden mixing:
rms(total) = 0.14205E-01 rms(broyden)= 0.14195E-01
rms(prec ) = 0.19763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
3.4780 2.4864 1.4516 1.4516 0.9954 0.9954 0.8806 0.6888 0.6888 0.5574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21936.28415629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08314346
PAW double counting = 19102.53948381 -18958.14375897
entropy T*S EENTRO = 0.03970485
eigenvalues EBANDS = -2157.52464426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63116193 eV
energy without entropy = -382.67086678 energy(sigma->0) = -382.64439688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9102034E-02 (-0.4772978E-03)
number of electron 183.9999920 magnetization
augmentation part 6.1542858 magnetization
Broyden mixing:
rms(total) = 0.18766E-01 rms(broyden)= 0.18720E-01
rms(prec ) = 0.21735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
3.6919 2.4673 1.3888 1.3888 0.9733 0.9733 1.1520 1.0080 0.6169 0.6169
0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21944.65885631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.14470698
PAW double counting = 19093.82203640 -18949.42052570
entropy T*S EENTRO = 0.04062236
eigenvalues EBANDS = -2149.22731317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64026396 eV
energy without entropy = -382.68088633 energy(sigma->0) = -382.65380475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4828013E-02 (-0.1698235E-03)
number of electron 183.9999920 magnetization
augmentation part 6.1534234 magnetization
Broyden mixing:
rms(total) = 0.15897E-01 rms(broyden)= 0.15828E-01
rms(prec ) = 0.18599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
4.0250 2.4109 1.9904 1.1665 1.1665 1.0847 1.0847 0.8151 0.8151 0.6142
0.6142 0.4134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21947.97072616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.16885326
PAW double counting = 19091.43544842 -18947.03342152
entropy T*S EENTRO = 0.03910379
eigenvalues EBANDS = -2145.94341523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64509198 eV
energy without entropy = -382.68419576 energy(sigma->0) = -382.65812657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7032625E-02 (-0.1851899E-03)
number of electron 183.9999920 magnetization
augmentation part 6.1539036 magnetization
Broyden mixing:
rms(total) = 0.67058E-02 rms(broyden)= 0.66499E-02
rms(prec ) = 0.86491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
5.5133 2.4670 2.4670 1.1941 1.1941 1.2295 1.0091 1.0091 0.8276 0.8276
0.6045 0.6045 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21951.97032116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.18746965
PAW double counting = 19093.42381239 -18949.02098749
entropy T*S EENTRO = 0.03980114
eigenvalues EBANDS = -2141.97096461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65212460 eV
energy without entropy = -382.69192574 energy(sigma->0) = -382.66539165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7440389E-02 (-0.9499707E-04)
number of electron 183.9999920 magnetization
augmentation part 6.1541296 magnetization
Broyden mixing:
rms(total) = 0.54765E-02 rms(broyden)= 0.54683E-02
rms(prec ) = 0.64809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
5.8504 2.6704 2.3677 1.3983 1.1246 1.1246 1.1668 1.1668 0.9514 0.7409
0.7409 0.5756 0.5756 0.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21956.09514006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.19658990
PAW double counting = 19091.22041752 -18946.81421364
entropy T*S EENTRO = 0.03967015
eigenvalues EBANDS = -2137.86595434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65956499 eV
energy without entropy = -382.69923514 energy(sigma->0) = -382.67278837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4836030E-02 (-0.4866360E-04)
number of electron 183.9999920 magnetization
augmentation part 6.1543462 magnetization
Broyden mixing:
rms(total) = 0.39159E-02 rms(broyden)= 0.39121E-02
rms(prec ) = 0.47163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
6.5030 2.8392 2.3988 1.5923 1.1158 1.1158 1.2078 1.2078 0.8905 0.8905
0.7325 0.7325 0.5962 0.5962 0.4243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21956.96208250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.19233374
PAW double counting = 19093.68138211 -18949.27498925
entropy T*S EENTRO = 0.03954622
eigenvalues EBANDS = -2136.99965682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66440102 eV
energy without entropy = -382.70394724 energy(sigma->0) = -382.67758309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4910307E-02 (-0.2485669E-04)
number of electron 183.9999920 magnetization
augmentation part 6.1537464 magnetization
Broyden mixing:
rms(total) = 0.15311E-02 rms(broyden)= 0.15224E-02
rms(prec ) = 0.21436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5880
7.0198 3.3407 2.3689 2.0118 1.1300 1.1300 1.2394 1.2394 0.9992 0.9992
0.8060 0.7532 0.7532 0.5963 0.5963 0.4248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21957.80821850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.18917107
PAW double counting = 19097.97428828 -18953.56852313
entropy T*S EENTRO = 0.03935143
eigenvalues EBANDS = -2136.15444594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66931133 eV
energy without entropy = -382.70866275 energy(sigma->0) = -382.68242847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3635937E-02 (-0.2058166E-04)
number of electron 183.9999920 magnetization
augmentation part 6.1535516 magnetization
Broyden mixing:
rms(total) = 0.16279E-02 rms(broyden)= 0.16245E-02
rms(prec ) = 0.19224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
7.5605 3.8613 2.3324 2.3324 1.4263 1.4263 1.1219 1.1219 1.0393 0.9909
0.9909 0.8102 0.7514 0.7514 0.5915 0.5915 0.4253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21958.24367682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.18316286
PAW double counting = 19100.66633400 -18956.26093031
entropy T*S EENTRO = 0.03924138
eigenvalues EBANDS = -2135.71614384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67294726 eV
energy without entropy = -382.71218864 energy(sigma->0) = -382.68602772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1869234E-02 (-0.9328993E-05)
number of electron 183.9999920 magnetization
augmentation part 6.1536640 magnetization
Broyden mixing:
rms(total) = 0.10093E-02 rms(broyden)= 0.10090E-02
rms(prec ) = 0.11858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6952
7.8167 4.4444 2.4976 2.4976 1.4770 1.4770 1.1313 1.1313 1.2598 1.0035
1.0035 0.8388 0.8388 0.7429 0.7429 0.5931 0.5931 0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21958.37128784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.17775007
PAW double counting = 19100.18578799 -18955.78007539
entropy T*S EENTRO = 0.03923176
eigenvalues EBANDS = -2135.58528856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67481650 eV
energy without entropy = -382.71404826 energy(sigma->0) = -382.68789375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8048952E-03 (-0.3196945E-05)
number of electron 183.9999920 magnetization
augmentation part 6.1536703 magnetization
Broyden mixing:
rms(total) = 0.55766E-03 rms(broyden)= 0.55715E-03
rms(prec ) = 0.67772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7499
8.1714 4.9449 2.6164 2.6164 1.6849 1.6849 1.1314 1.1314 1.2354 1.2354
0.9992 0.9992 0.8503 0.8503 0.7435 0.7435 0.5924 0.5924 0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21958.42361395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.17658462
PAW double counting = 19099.74037110 -18955.33464086
entropy T*S EENTRO = 0.03923641
eigenvalues EBANDS = -2135.53262417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67562139 eV
energy without entropy = -382.71485780 energy(sigma->0) = -382.68870020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4356936E-03 (-0.1527456E-05)
number of electron 183.9999920 magnetization
augmentation part 6.1536600 magnetization
Broyden mixing:
rms(total) = 0.30641E-03 rms(broyden)= 0.30449E-03
rms(prec ) = 0.37743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7580
8.3143 5.2059 2.7887 2.6042 1.7553 1.7553 1.1332 1.1332 1.2608 1.2608
1.0396 1.0396 0.9990 0.8838 0.8838 0.7457 0.7457 0.5925 0.5925 0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21958.46304844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.17632618
PAW double counting = 19099.33567585 -18954.93000327
entropy T*S EENTRO = 0.03926537
eigenvalues EBANDS = -2135.49333825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67605709 eV
energy without entropy = -382.71532246 energy(sigma->0) = -382.68914554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1485833E-03 (-0.4443573E-06)
number of electron 183.9999920 magnetization
augmentation part 6.1536712 magnetization
Broyden mixing:
rms(total) = 0.25881E-03 rms(broyden)= 0.25862E-03
rms(prec ) = 0.30733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7865
8.4256 5.4478 2.9752 2.6068 1.9551 1.6923 1.6923 1.1414 1.1414 1.2361
1.2361 1.1833 1.0011 1.0011 0.8415 0.8415 0.7435 0.7435 0.5925 0.5925
0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21958.48167999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.17633211
PAW double counting = 19099.26022935 -18954.85449496
entropy T*S EENTRO = 0.03926324
eigenvalues EBANDS = -2135.47492089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67620567 eV
energy without entropy = -382.71546891 energy(sigma->0) = -382.68929342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1087088E-03 (-0.4437506E-06)
number of electron 183.9999920 magnetization
augmentation part 6.1536854 magnetization
Broyden mixing:
rms(total) = 0.36119E-03 rms(broyden)= 0.36106E-03
rms(prec ) = 0.39489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8080
8.6107 5.8659 3.3867 2.4462 2.4462 1.8698 1.1425 1.1425 1.3576 1.3576
1.2033 1.2033 1.0187 1.0187 0.9053 0.8509 0.8509 0.7450 0.7450 0.5925
0.5925 0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21958.49445448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.17633238
PAW double counting = 19099.30649471 -18954.90077827
entropy T*S EENTRO = 0.03926524
eigenvalues EBANDS = -2135.46223944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67631438 eV
energy without entropy = -382.71557962 energy(sigma->0) = -382.68940279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3388452E-04 (-0.1517215E-06)
number of electron 183.9999920 magnetization
augmentation part 6.1536698 magnetization
Broyden mixing:
rms(total) = 0.19895E-03 rms(broyden)= 0.19867E-03
rms(prec ) = 0.21637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7930
8.6150 5.9944 3.4899 2.4303 2.4303 1.7680 1.3958 1.3958 1.1619 1.1619
1.3646 1.3646 1.0073 1.0073 0.9452 0.9452 0.7447 0.7447 0.8315 0.8315
0.5924 0.5924 0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21958.50617661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.17654113
PAW double counting = 19099.36790618 -18954.96221578
entropy T*S EENTRO = 0.03925318
eigenvalues EBANDS = -2135.45072184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67634826 eV
energy without entropy = -382.71560144 energy(sigma->0) = -382.68943266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1726400E-04 (-0.1354301E-06)
number of electron 183.9999920 magnetization
augmentation part 6.1536389 magnetization
Broyden mixing:
rms(total) = 0.11058E-03 rms(broyden)= 0.11029E-03
rms(prec ) = 0.12515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7853
8.6110 6.2587 3.6529 2.5338 2.1696 2.1696 1.1611 1.1611 1.3939 1.3939
1.1120 1.1120 1.1848 1.1848 0.9895 0.9895 1.0037 0.7443 0.7443 0.8337
0.8337 0.5925 0.5925 0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21958.51103600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.17658311
PAW double counting = 19099.29732990 -18954.89165115
entropy T*S EENTRO = 0.03925002
eigenvalues EBANDS = -2135.44590688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67636553 eV
energy without entropy = -382.71561555 energy(sigma->0) = -382.68944887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1047426E-04 (-0.4834484E-07)
number of electron 183.9999920 magnetization
augmentation part 6.1536457 magnetization
Broyden mixing:
rms(total) = 0.65757E-04 rms(broyden)= 0.65565E-04
rms(prec ) = 0.77256E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8014
8.7077 6.4228 3.9508 2.5037 2.5037 1.8429 1.8429 1.2209 1.2209 1.1322
1.1322 1.3702 1.3702 1.1087 1.1087 0.9970 0.9970 0.7442 0.7442 0.8726
0.8159 0.8159 0.5925 0.5925 0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21958.51165761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.17645520
PAW double counting = 19099.23398637 -18954.82827261
entropy T*S EENTRO = 0.03924524
eigenvalues EBANDS = -2135.44519807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67637600 eV
energy without entropy = -382.71562124 energy(sigma->0) = -382.68945775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1207765E-04 (-0.3865843E-07)
number of electron 183.9999920 magnetization
augmentation part 6.1536575 magnetization
Broyden mixing:
rms(total) = 0.58017E-04 rms(broyden)= 0.57982E-04
rms(prec ) = 0.66273E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8413
8.7624 6.7689 4.3849 2.5945 2.5123 2.2831 2.2831 1.0861 1.0861 1.3819
1.3819 1.1322 1.1322 1.2944 1.2944 1.0074 1.0074 0.4251 0.5925 0.5925
0.7443 0.7443 0.8672 0.8672 0.8529 0.7950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21958.51737207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.17645952
PAW double counting = 19099.17552924 -18954.76980669
entropy T*S EENTRO = 0.03924366
eigenvalues EBANDS = -2135.43950721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67638808 eV
energy without entropy = -382.71563174 energy(sigma->0) = -382.68946930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8830033E-05 (-0.2524980E-07)
number of electron 183.9999920 magnetization
augmentation part 6.1536575 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15603.41735988
-Hartree energ DENC = -21958.52164663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.17650152
PAW double counting = 19099.14940236 -18954.74369801
entropy T*S EENTRO = 0.03924373
eigenvalues EBANDS = -2135.43526535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67639691 eV
energy without entropy = -382.71564064 energy(sigma->0) = -382.68947815
--------------------------------------------------------------------------------------------------------
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 -57.5262 2 -57.3634 3 -57.9274 4 -57.6486 5 -57.4529
6 -58.0520 7 -92.9948 8 -93.4743 9 -92.9463 10 -92.7472
11 -92.6703 12 -93.2004 13 -93.6237 14 -93.1948 15 -92.7854
16 -92.8592 17 -79.3009 18 -79.6065 19 -80.3851 20 -80.2042
21 -79.7468 22 -79.9505 23 -80.5552 24 -80.3183 25 -71.9057
26 -72.0826 27 -72.0965 28 -71.9502 29 -72.4023 30 -72.1734
31 -41.6422 32 -41.5484 33 -43.3475 34 -41.1587 35 -41.1165
36 -41.2199 37 -41.7258 38 -41.7611 39 -41.6939 40 -44.7085
41 -44.6510 42 -39.6271 43 -39.6476 44 -39.9222 45 -39.7777
46 -39.6252 47 -39.7463 48 -42.8095 49 -42.8310 50 -43.0372
51 -43.0551 52 -41.8510 53 -41.8031 54 -43.7195 55 -41.4325
56 -41.7645 57 -41.7794 58 -41.8361 59 -41.8686 60 -41.8124
61 -44.8688 62 -44.7649 63 -39.9613 64 -39.9058 65 -39.8189
66 -39.8044 67 -39.7889 68 -39.8675 69 -43.1038 70 -43.0995
71 -42.9264 72 -42.9430
E-fermi : -5.0917 XC(G=0): -1.0143 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1105 2.00000
2 -24.9624 2.00000
3 -24.5606 2.00000
4 -24.4069 2.00000
5 -24.3557 2.00000
6 -23.9804 2.00000
7 -23.8383 2.00000
8 -23.4477 2.00000
9 -20.6840 2.00000
10 -20.5979 2.00000
11 -20.3356 2.00000
12 -20.2796 2.00000
13 -19.5784 2.00000
14 -19.5577 2.00000
15 -17.4087 2.00000
16 -17.1800 2.00000
17 -16.9616 2.00000
18 -16.6453 2.00000
19 -16.5640 2.00000
20 -16.2162 2.00000
21 -13.8121 2.00000
22 -13.5413 2.00000
23 -13.4566 2.00000
24 -13.1679 2.00000
25 -12.8118 2.00000
26 -12.7857 2.00000
27 -12.6206 2.00000
28 -12.4669 2.00000
29 -12.3415 2.00000
30 -12.0785 2.00000
31 -11.8109 2.00000
32 -11.5424 2.00000
33 -11.5036 2.00000
34 -11.3423 2.00000
35 -11.2368 2.00000
36 -11.1747 2.00000
37 -10.6531 2.00000
38 -10.5012 2.00000
39 -10.3346 2.00000
40 -10.1838 2.00000
41 -10.1291 2.00000
42 -9.9112 2.00000
43 -9.8769 2.00000
44 -9.7728 2.00000
45 -9.7400 2.00000
46 -9.7136 2.00000
47 -9.5939 2.00000
48 -9.5293 2.00000
49 -9.4701 2.00000
50 -9.4408 2.00000
51 -9.3575 2.00000
52 -9.3005 2.00000
53 -9.1434 2.00000
54 -9.0331 2.00000
55 -9.0243 2.00000
56 -8.9125 2.00000
57 -8.8667 2.00000
58 -8.7292 2.00000
59 -8.6199 2.00000
60 -8.5654 2.00000
61 -8.5307 2.00000
62 -8.4520 2.00000
63 -8.2435 2.00000
64 -8.1889 2.00000
65 -8.1232 2.00000
66 -8.0104 2.00000
67 -7.9161 2.00000
68 -7.8628 2.00000
69 -7.8357 2.00000
70 -7.7433 2.00000
71 -7.5900 2.00000
72 -7.5218 2.00000
73 -7.4443 2.00000
74 -7.3228 2.00000
75 -7.2814 2.00000
76 -7.1336 2.00000
77 -7.0207 2.00000
78 -6.9736 2.00000
79 -6.9562 2.00000
80 -6.8664 2.00000
81 -6.7946 2.00000
82 -6.7535 2.00000
83 -6.6531 2.00000
84 -6.4767 2.00000
85 -6.1725 2.00000
86 -6.0942 2.00000
87 -5.8631 2.00000
88 -5.7660 2.00002
89 -5.5518 2.00539
90 -5.2999 2.05769
91 -5.2738 2.02635
92 -5.2292 1.91055
93 -0.8496 -0.00000
94 -0.7282 -0.00000
95 -0.4487 -0.00000
96 -0.2557 -0.00000
97 -0.1785 -0.00000
98 -0.1205 -0.00000
99 -0.0117 -0.00000
100 0.0234 -0.00000
101 0.1826 -0.00000
102 0.2211 -0.00000
103 0.2609 0.00000
104 0.3532 0.00000
105 0.3802 0.00000
106 0.4237 0.00000
107 0.5089 0.00000
108 0.5628 0.00000
109 0.5998 0.00000
110 0.6326 0.00000
111 0.6722 0.00000
112 0.6837 0.00000
113 0.7093 0.00000
114 0.7322 0.00000
115 0.7768 0.00000
116 0.8026 0.00000
117 0.8105 0.00000
118 0.8491 0.00000
119 0.8561 0.00000
120 0.8953 0.00000
121 0.9076 0.00000
122 0.9424 0.00000
123 0.9906 0.00000
124 1.0531 0.00000
125 1.0756 0.00000
126 1.0911 0.00000
127 1.1263 0.00000
128 1.1418 0.00000
129 1.1727 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.993 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.435 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.440 -0.003 0.005 -18.651 0.005 -0.009
-0.010 -0.014 -0.003 8.435 -0.002 0.005 -18.642 0.003
0.004 0.005 0.005 -0.002 8.429 -0.009 0.003 -18.629
total augmentation occupancy for first ion, spin component: 1
7.238 -3.065 0.100 0.203 -0.037 0.015 0.032 -0.006
-3.065 1.325 -0.075 -0.160 0.036 -0.008 -0.018 0.004
0.100 -0.075 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -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
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4776.02021 4844.54112 5982.84330 737.30394 -484.47716 1170.55508
Hartree 6718.02091 6978.13310 8262.36741 647.08482 -410.25732 1127.68586
E(xc) -724.53895 -725.06712 -724.89722 0.25708 -0.30856 0.06317
Local -13481.65836-13812.46021-16215.83782 -1379.30463 872.78148 -2301.65737
n-local -66.11419 -62.92968 -63.65494 -1.47657 -0.39850 -2.44215
augment 10.81934 10.14456 9.99594 -0.25953 1.45374 0.04298
Kinetic 2751.83743 2745.18082 2728.75000 -1.73460 22.40340 8.35156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8508853 -9.6946648 -7.6705719 1.8705139 1.1970920 2.5991172
in kB -0.5075138 -1.7258414 -1.3655129 0.3329883 0.2131060 0.4626941
external PRESSURE = -1.1996227 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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0.654E+02 0.184E+03 0.286E+02 -.651E+02 -.181E+03 -.283E+02 -.317E+00 -.306E+01 -.278E+00 0.517E-04 -.135E-05 0.556E-04
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0.885E+02 -.190E+02 -.273E+02 -.952E+02 0.212E+02 0.262E+02 0.675E+01 -.224E+01 0.111E+01 0.285E-04 -.904E-05 -.830E-05
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0.118E+02 -.603E+01 -.862E+02 -.119E+02 0.517E+01 0.913E+02 0.562E+00 0.127E+01 -.510E+01 0.782E-05 -.109E-04 0.518E-04
0.233E+02 0.291E+02 -.295E+01 -.262E+02 -.342E+02 0.393E+00 0.263E+01 0.460E+01 0.237E+01 0.268E-04 -.364E-04 0.153E-04
0.385E+02 -.725E+02 -.100E+02 -.414E+02 0.777E+02 0.879E+01 0.269E+01 -.478E+01 0.125E+01 0.201E-05 0.344E-04 0.135E-04
0.101E+02 -.831E+02 0.142E+02 -.103E+02 0.880E+02 -.163E+02 0.173E+00 -.492E+01 0.213E+01 0.194E-06 -.321E-04 0.139E-04
0.295E+01 -.371E+02 -.738E+02 -.272E+01 0.377E+02 0.791E+02 -.226E+00 -.561E+00 -.533E+01 0.454E-06 -.184E-04 0.187E-04
0.609E+02 -.176E+02 -.571E-01 -.657E+02 0.153E+02 -.105E+01 0.475E+01 0.232E+01 0.110E+01 0.953E-05 -.119E-04 0.112E-04
-.369E+02 -.899E+02 0.873E+02 0.389E+02 0.962E+02 -.924E+02 -.204E+01 -.628E+01 0.503E+01 0.169E-04 0.286E-04 -.559E-04
-.388E+02 -.909E+02 -.711E+02 0.392E+02 0.970E+02 0.768E+02 -.343E+00 -.605E+01 -.570E+01 -.102E-04 0.403E-05 0.399E-04
-.497E+02 0.158E+02 0.524E+02 0.505E+02 -.159E+02 -.554E+02 -.722E+00 0.162E+00 0.298E+01 -.127E-04 -.634E-05 0.210E-04
-.744E+02 0.263E+02 -.192E+02 0.769E+02 -.271E+02 0.209E+02 -.244E+01 0.843E+00 -.170E+01 -.264E-04 -.784E-05 -.183E-05
0.351E+02 0.484E+02 0.190E+01 -.377E+02 -.497E+02 -.913E+00 0.262E+01 0.134E+01 -.973E+00 0.269E-04 0.172E-04 0.135E-04
0.429E+01 0.383E+01 0.556E+02 -.483E+01 -.205E+01 -.581E+02 0.542E+00 -.177E+01 0.249E+01 0.197E-04 -.875E-05 0.367E-04
0.292E+02 0.520E+00 -.334E+02 -.315E+02 0.149E+01 0.337E+02 0.233E+01 -.202E+01 -.202E+00 0.242E-04 -.203E-04 -.107E-04
0.153E+02 0.606E+02 -.262E+02 -.164E+02 -.635E+02 0.266E+02 0.111E+01 0.286E+01 -.381E+00 0.179E-04 0.144E-04 -.278E-04
-.316E+02 -.571E+02 -.572E+02 0.329E+02 0.639E+02 0.589E+02 -.130E+01 -.686E+01 -.169E+01 0.138E-04 0.427E-04 -.510E-05
-.783E+02 0.582E+02 -.461E+02 0.840E+02 -.623E+02 0.476E+02 -.566E+01 0.414E+01 -.150E+01 0.432E-04 -.274E-04 -.131E-04
-.721E+02 0.126E+02 0.656E+02 0.772E+02 -.111E+02 -.704E+02 -.515E+01 -.154E+01 0.478E+01 -.172E-04 0.324E-04 0.286E-04
-.367E+02 0.846E+02 -.326E+02 0.386E+02 -.900E+02 0.369E+02 -.194E+01 0.539E+01 -.432E+01 -.164E-04 0.476E-04 0.163E-04
-----------------------------------------------------------------------------------------------
0.337E+02 -.551E+02 -.337E+02 0.540E-12 0.611E-12 -.114E-12 -.337E+02 0.551E+02 0.337E+02 0.446E-04 -.179E-02 0.137E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.70884 10.50625 5.09794 -0.006220 0.001318 -0.000000
8.26843 7.90294 4.36559 -0.006176 -0.001705 -0.001918
4.36198 9.08151 3.61689 -0.002413 0.001122 -0.003040
19.11960 12.81796 7.09032 0.396749 0.155696 0.000733
16.34008 11.71501 7.21426 0.609932 -0.541522 0.801717
17.59880 15.55181 7.08979 0.012936 -0.013642 -0.009112
8.32776 9.76724 4.47147 0.020501 0.006974 0.016953
5.30831 10.67586 3.88318 0.015870 -0.004473 0.005942
11.07069 10.75126 5.60913 -0.057471 0.057859 -0.020390
13.68305 9.41186 5.58047 0.163689 1.033688 -0.166842
11.49783 8.40610 7.48280 -0.119101 -0.078470 0.112903
17.98065 11.54850 6.38395 -0.151093 0.175026 0.435573
19.02816 14.54283 6.41867 0.038976 0.121332 -0.031776
18.82152 8.47934 6.31940 0.015075 -0.110375 -0.070320
16.87700 6.45090 5.26402 0.051088 -0.119060 -0.078355
16.72273 7.36986 8.18963 -0.118181 -0.051891 -0.195390
8.70498 10.42836 3.00379 -0.016873 -0.007755 -0.017060
9.52547 10.17427 5.53620 -0.095439 0.006593 -0.017578
6.04346 11.19434 2.46976 -0.009397 0.016909 -0.007702
4.24765 11.89781 4.28706 -0.015083 -0.001462 0.007533
17.82760 11.70176 4.74468 -0.008322 0.042137 0.009525
18.50367 10.03682 6.73421 0.171528 -0.098217 0.010360
18.89755 14.32657 4.76128 0.014533 -0.017957 -0.005079
20.45376 15.37187 6.65385 0.021099 0.029862 -0.016975
12.09435 9.48622 6.24626 -0.099940 -0.103564 -0.110820
10.62843 9.16514 8.75842 -0.031845 0.003976 0.061867
14.19237 11.10798 5.54902 -1.438353 -1.314461 -0.156089
17.46223 7.43727 6.59179 0.012254 0.072834 0.152308
17.78051 7.74548 9.48955 0.200852 0.028558 0.111715
17.92593 5.19852 4.70301 -0.066888 0.042160 0.000574
6.36093 9.93381 5.97531 0.000794 0.002856 -0.004695
6.94443 11.52278 5.46086 0.000774 -0.001119 -0.005114
7.93892 10.83050 2.54267 0.006486 -0.003506 0.000518
8.11369 7.44322 5.35317 -0.001782 -0.004037 0.004437
9.21989 7.52214 3.96422 0.000111 -0.002168 0.001254
7.46501 7.56067 3.69524 0.003166 0.004583 0.002760
3.56641 9.20541 2.86610 0.000412 0.001160 0.000161
3.89615 8.72669 4.54989 -0.001033 0.004079 -0.001970
5.03434 8.28552 3.26285 -0.002499 -0.003718 -0.001119
5.48819 11.65476 1.82072 0.000652 -0.000694 0.006117
3.39623 11.65104 4.67860 0.003885 -0.007655 0.002204
11.55921 11.14922 4.26344 -0.039170 -0.021203 -0.032534
11.03771 11.92579 6.52718 0.012068 0.009783 0.014692
14.46192 8.43349 6.40048 0.014797 0.079520 -0.068716
13.81017 9.09171 4.15042 -0.112931 -0.390209 -0.363077
10.55713 7.42400 6.87589 -0.026242 -0.054037 0.015909
12.68644 7.72292 8.06683 0.010891 -0.006249 -0.008507
9.67970 9.49323 8.59546 -0.010329 -0.002894 -0.005166
11.10755 9.77169 9.41958 0.000298 0.003958 0.008145
15.01356 11.33496 5.03187 0.768126 0.210939 -0.952963
14.32665 11.51281 6.45508 -0.436972 0.402101 0.568262
18.97164 12.83911 8.18268 0.029053 -0.023712 -0.010230
20.13193 12.43937 6.90502 0.370563 0.104174 0.038006
18.20735 12.54164 4.40495 -0.065860 -0.006577 -0.021459
16.24486 11.47005 8.28666 0.466885 0.415055 -0.004910
15.84542 10.87440 6.76052 -0.358284 -0.465755 -0.186331
15.81415 12.62849 6.96927 -0.207666 0.443771 -0.000551
17.57588 16.56116 6.64870 0.011433 -0.028076 0.004401
17.66003 15.66267 8.18391 0.002888 0.000640 -0.000047
16.63631 15.06961 6.86226 -0.004464 0.002028 0.000755
19.13737 15.07561 4.19271 -0.005725 -0.008883 -0.002629
20.46469 16.07187 7.32339 0.000779 0.023141 0.007873
19.16731 8.38016 4.86737 0.001124 0.007361 0.018429
19.99691 8.07441 7.14122 0.017157 0.002187 0.017458
15.62219 5.81266 5.75620 0.006291 0.010196 0.011811
16.62966 7.31051 4.07101 0.000204 0.005639 0.020057
15.61163 8.35874 8.29318 0.047243 -0.006101 0.080003
16.20453 5.98202 8.36489 0.011950 0.003025 0.017619
17.97472 8.71809 9.71799 -0.017338 -0.031777 0.010748
18.59100 7.16349 9.69151 -0.015584 0.017414 0.009892
18.66382 5.42061 4.03982 0.011220 0.001630 -0.009523
18.21133 4.44344 5.32159 0.004342 -0.018361 -0.001228
-----------------------------------------------------------------------------------
total drift: -0.006522 -0.032349 -0.027885
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6763969093 eV
energy without entropy= -382.7156406440 energy(sigma->0) = -382.68947815
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.674 1.510 0.014 2.198
5 0.678 1.539 0.018 2.235
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.961 0.267 1.907
10 0.683 0.989 0.233 1.904
11 0.680 0.987 0.240 1.907
12 0.668 0.984 0.353 2.004
13 0.672 0.960 0.319 1.952
14 0.674 0.967 0.276 1.917
15 0.679 0.980 0.237 1.896
16 0.681 0.982 0.237 1.899
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.947 0.010 4.202
22 1.234 2.983 0.005 4.222
23 1.241 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.208 0.006 3.187
26 0.962 2.239 0.014 3.215
27 0.980 2.228 0.017 3.225
28 0.974 2.196 0.006 3.176
29 0.963 2.237 0.014 3.214
30 0.963 2.236 0.014 3.213
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 0.154 0.001 0.000 0.155
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 0.168 0.004 0.000 0.172
51 0.168 0.005 0.000 0.172
52 0.159 0.002 0.000 0.162
53 0.160 0.002 0.000 0.162
54 0.147 0.006 0.000 0.154
55 0.160 0.002 0.000 0.162
56 0.168 0.003 0.000 0.170
57 0.166 0.002 0.000 0.169
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 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 0.153 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 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.16 55.88 3.06 92.10
total amount of memory used by VASP MPI-rank0 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 714.755
User time (sec): 638.293
System time (sec): 76.463
Elapsed time (sec): 716.442
Maximum memory used (kb): 1307192.
Average memory used (kb): N/A
Minor page faults: 363871
Major page faults: 0
Voluntary context switches: 13010