iterations/neb0_image05_iter48_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 08:11:09
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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.266 0.397 0.276- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.136 0.456 0.225- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.650 0.640 0.489- 53 1.10 52 1.10 12 1.86 13 1.86
5 0.557 0.582 0.505- 55 1.10 56 1.10 57 1.10 12 1.84
6 0.597 0.776 0.489- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.268 0.490 0.282- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.167 0.535 0.243- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.66 25 1.75
10 0.445 0.473 0.350- 45 1.49 44 1.51 25 1.73 27 1.76
11 0.373 0.422 0.483- 47 1.49 46 1.50 26 1.73 25 1.76
12 0.610 0.577 0.446- 22 1.65 21 1.66 5 1.84 4 1.86
13 0.645 0.726 0.443- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.638 0.422 0.438- 64 1.50 63 1.50 22 1.64 28 1.73
15 0.573 0.320 0.367- 65 1.49 66 1.50 30 1.70 28 1.77
16 0.566 0.366 0.560- 67 1.48 68 1.48 28 1.74 29 1.81
17 0.280 0.521 0.183- 33 0.98 7 1.66
18 0.307 0.511 0.353- 7 1.65 9 1.66
19 0.191 0.562 0.149- 40 0.98 8 1.67
20 0.132 0.596 0.271- 41 0.97 8 1.66
21 0.602 0.585 0.337- 54 0.99 12 1.66
22 0.629 0.500 0.465- 14 1.64 12 1.65
23 0.640 0.715 0.333- 61 0.97 13 1.68
24 0.692 0.769 0.459- 62 0.96 13 1.67
25 0.393 0.475 0.399- 10 1.73 9 1.75 11 1.76
26 0.344 0.460 0.569- 48 1.01 49 1.02 11 1.73
27 0.459 0.559 0.344- 50 1.02 51 1.04 10 1.76
28 0.592 0.370 0.456- 14 1.73 16 1.74 15 1.77
29 0.604 0.386 0.650- 70 0.96 69 0.98 16 1.81
30 0.606 0.258 0.328- 71 1.02 72 1.04 15 1.70
31 0.202 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.10
33 0.255 0.543 0.153- 17 0.98
34 0.260 0.373 0.341- 2 1.10
35 0.297 0.377 0.249- 2 1.10
36 0.239 0.380 0.231- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.158 0.415 0.202- 3 1.10
40 0.172 0.585 0.105- 19 0.98
41 0.103 0.583 0.297- 20 0.97
42 0.375 0.559 0.269- 9 1.48
43 0.358 0.598 0.420- 9 1.49
44 0.472 0.427 0.408- 10 1.51
45 0.448 0.449 0.256- 10 1.49
46 0.342 0.372 0.443- 11 1.50
47 0.413 0.388 0.522- 11 1.49
48 0.313 0.476 0.557- 26 1.01
49 0.360 0.491 0.612- 26 1.02
50 0.490 0.565 0.314- 27 1.02
51 0.460 0.580 0.407- 27 1.04
52 0.644 0.641 0.561- 4 1.10
53 0.685 0.623 0.477- 4 1.10
54 0.616 0.624 0.310- 21 0.99
55 0.557 0.577 0.578- 5 1.10
56 0.541 0.538 0.475- 5 1.10
57 0.538 0.628 0.486- 5 1.10
58 0.596 0.826 0.459- 6 1.10
59 0.599 0.782 0.561- 6 1.10
60 0.564 0.752 0.474- 6 1.10
61 0.648 0.752 0.294- 23 0.97
62 0.692 0.802 0.504- 24 0.96
63 0.649 0.417 0.341- 14 1.50
64 0.677 0.402 0.493- 14 1.50
65 0.531 0.289 0.400- 15 1.49
66 0.564 0.364 0.287- 15 1.50
67 0.530 0.415 0.570- 16 1.48
68 0.550 0.297 0.574- 16 1.48
69 0.608 0.434 0.664- 29 0.98
70 0.629 0.357 0.662- 29 0.96
71 0.632 0.269 0.284- 30 1.02
72 0.616 0.219 0.369- 30 1.04
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)
0.213875670 0.527206060 0.323271220
0.265648640 0.396504020 0.275542290
0.135653200 0.455675040 0.225032250
0.650307190 0.640299030 0.488659060
0.556539980 0.582171330 0.504976010
0.596675850 0.776022510 0.488524710
0.267683120 0.489755590 0.282004240
0.167209860 0.535446530 0.242619410
0.358768590 0.539656610 0.358272340
0.444991560 0.473363430 0.350065840
0.373128870 0.421723350 0.483129310
0.610400980 0.576812050 0.446145600
0.644804060 0.726433270 0.443239520
0.637523440 0.422119150 0.437734540
0.572584210 0.320464990 0.366929820
0.566394590 0.366316500 0.559910250
0.280102480 0.521304790 0.182850530
0.306905840 0.511155470 0.353251780
0.191369800 0.561894240 0.148616970
0.131794970 0.595802170 0.271139830
0.601713170 0.584696780 0.337296970
0.628755330 0.500339960 0.465407740
0.639913460 0.714820090 0.332989580
0.692223690 0.768647590 0.458521880
0.392514540 0.475187970 0.398507470
0.343953620 0.459653680 0.568611470
0.459333390 0.558656920 0.343797340
0.592020930 0.370392330 0.455863570
0.604281480 0.386060490 0.649700530
0.606359880 0.258413100 0.328148530
0.202290900 0.498752490 0.381880080
0.221937780 0.578020630 0.347171950
0.255169670 0.543120770 0.152959340
0.260336020 0.373208570 0.341098070
0.297319370 0.377362230 0.248690650
0.238868490 0.379997590 0.230518890
0.109135690 0.462335010 0.175093090
0.119975690 0.438383990 0.287362520
0.157737020 0.415385290 0.201538730
0.172458160 0.584981930 0.105406810
0.103283560 0.583030710 0.296880060
0.375009700 0.559338850 0.268609010
0.358048280 0.598222690 0.419939690
0.472403690 0.426830370 0.407658840
0.448429680 0.449490760 0.256002280
0.341662860 0.372021190 0.442883660
0.413094720 0.387845040 0.521539490
0.312649360 0.476472090 0.556990610
0.360006320 0.490930780 0.612107320
0.489756710 0.565025410 0.313896300
0.459611540 0.579937150 0.406850390
0.643864710 0.640736320 0.561162000
0.684705330 0.623118900 0.476891430
0.615674210 0.624478230 0.310416950
0.556793280 0.577264090 0.578074040
0.540600590 0.537748270 0.475225920
0.538380950 0.628029200 0.485971640
0.595800090 0.826480570 0.459034810
0.598698990 0.781763550 0.561485950
0.564499590 0.751998270 0.473502070
0.647856060 0.751791220 0.294443610
0.692312220 0.802421520 0.503870120
0.648814510 0.417471060 0.340546080
0.676939100 0.402033410 0.492633620
0.530547410 0.289198810 0.400355510
0.564195540 0.364153390 0.287367120
0.529900060 0.415396510 0.569937520
0.550266580 0.296912120 0.573606740
0.608376990 0.433565750 0.663629180
0.628862320 0.356837840 0.661844940
0.631582390 0.269047960 0.284487980
0.616389230 0.219167340 0.369482560
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)
0.21387567 0.52720606 0.32327122
0.26564864 0.39650402 0.27554229
0.13565320 0.45567504 0.22503225
0.65030719 0.64029903 0.48865906
0.55653998 0.58217133 0.50497601
0.59667585 0.77602251 0.48852471
0.26768312 0.48975559 0.28200424
0.16720986 0.53544653 0.24261941
0.35876859 0.53965661 0.35827234
0.44499156 0.47336343 0.35006584
0.37312887 0.42172335 0.48312931
0.61040098 0.57681205 0.44614560
0.64480406 0.72643327 0.44323952
0.63752344 0.42211915 0.43773454
0.57258421 0.32046499 0.36692982
0.56639459 0.36631650 0.55991025
0.28010248 0.52130479 0.18285053
0.30690584 0.51115547 0.35325178
0.19136980 0.56189424 0.14861697
0.13179497 0.59580217 0.27113983
0.60171317 0.58469678 0.33729697
0.62875533 0.50033996 0.46540774
0.63991346 0.71482009 0.33298958
0.69222369 0.76864759 0.45852188
0.39251454 0.47518797 0.39850747
0.34395362 0.45965368 0.56861147
0.45933339 0.55865692 0.34379734
0.59202093 0.37039233 0.45586357
0.60428148 0.38606049 0.64970053
0.60635988 0.25841310 0.32814853
0.20229090 0.49875249 0.38188008
0.22193778 0.57802063 0.34717195
0.25516967 0.54312077 0.15295934
0.26033602 0.37320857 0.34109807
0.29731937 0.37736223 0.24869065
0.23886849 0.37999759 0.23051889
0.10913569 0.46233501 0.17509309
0.11997569 0.43838399 0.28736252
0.15773702 0.41538529 0.20153873
0.17245816 0.58498193 0.10540681
0.10328356 0.58303071 0.29688006
0.37500970 0.55933885 0.26860901
0.35804828 0.59822269 0.41993969
0.47240369 0.42683037 0.40765884
0.44842968 0.44949076 0.25600228
0.34166286 0.37202119 0.44288366
0.41309472 0.38784504 0.52153949
0.31264936 0.47647209 0.55699061
0.36000632 0.49093078 0.61210732
0.48975671 0.56502541 0.31389630
0.45961154 0.57993715 0.40685039
0.64386471 0.64073632 0.56116200
0.68470533 0.62311890 0.47689143
0.61567421 0.62447823 0.31041695
0.55679328 0.57726409 0.57807404
0.54060059 0.53774827 0.47522592
0.53838095 0.62802920 0.48597164
0.59580009 0.82648057 0.45903481
0.59869899 0.78176355 0.56148595
0.56449959 0.75199827 0.47350207
0.64785606 0.75179122 0.29444361
0.69231222 0.80242152 0.50387012
0.64881451 0.41747106 0.34054608
0.67693910 0.40203341 0.49263362
0.53054741 0.28919881 0.40035551
0.56419554 0.36415339 0.28736712
0.52990006 0.41539651 0.56993752
0.55026658 0.29691212 0.57360674
0.60837699 0.43356575 0.66362918
0.62886232 0.35683784 0.66184494
0.63158239 0.26904796 0.28448798
0.61638923 0.21916734 0.36948256
position of ions in cartesian coordinates (Angst):
6.41627010 10.54412120 4.84906830
7.96945920 7.93008040 4.13313435
4.06959600 9.11350080 3.37548375
19.50921570 12.80598060 7.32988590
16.69619940 11.64342660 7.57464015
17.90027550 15.52045020 7.32787065
8.03049360 9.79511180 4.23006360
5.01629580 10.70893060 3.63929115
10.76305770 10.79313220 5.37408510
13.34974680 9.46726860 5.25098760
11.19386610 8.43446700 7.24693965
18.31202940 11.53624100 6.69218400
19.34412180 14.52866540 6.64859280
19.12570320 8.44238300 6.56601810
17.17752630 6.40929980 5.50394730
16.99183770 7.32633000 8.39865375
8.40307440 10.42609580 2.74275795
9.20717520 10.22310940 5.29877670
5.74109400 11.23788480 2.22925455
3.95384910 11.91604340 4.06709745
18.05139510 11.69393560 5.05945455
18.86265990 10.00679920 6.98111610
19.19740380 14.29640180 4.99484370
20.76671070 15.37295180 6.87782820
11.77543620 9.50375940 5.97761205
10.31860860 9.19307360 8.52917205
13.78000170 11.17313840 5.15696010
17.76062790 7.40784660 6.83795355
18.12844440 7.72120980 9.74550795
18.19079640 5.16826200 4.92222795
6.06872700 9.97504980 5.72820120
6.65813340 11.56041260 5.20757925
7.65509010 10.86241540 2.29439010
7.81008060 7.46417140 5.11647105
8.91958110 7.54724460 3.73035975
7.16605470 7.59995180 3.45778335
3.27407070 9.24670020 2.62639635
3.59927070 8.76767980 4.31043780
4.73211060 8.30770580 3.02308095
5.17374480 11.69963860 1.58110215
3.09850680 11.66061420 4.45320090
11.25029100 11.18677700 4.02913515
10.74144840 11.96445380 6.29909535
14.17211070 8.53660740 6.11488260
13.45289040 8.98981520 3.84003420
10.24988580 7.44042380 6.64325490
12.39284160 7.75690080 7.82309235
9.37948080 9.52944180 8.35485915
10.80018960 9.81861560 9.18160980
14.69270130 11.30050820 4.70844450
13.78834620 11.59874300 6.10275585
19.31594130 12.81472640 8.41743000
20.54115990 12.46237800 7.15337145
18.47022630 12.48956460 4.65625425
16.70379840 11.54528180 8.67111060
16.21801770 10.75496540 7.12838880
16.15142850 12.56058400 7.28957460
17.87400270 16.52961140 6.88552215
17.96096970 15.63527100 8.42228925
16.93498770 15.03996540 7.10253105
19.43568180 15.03582440 4.41665415
20.76936660 16.04843040 7.55805180
19.46443530 8.34942120 5.10819120
20.30817300 8.04066820 7.38950430
15.91642230 5.78397620 6.00533265
16.92586620 7.28306780 4.31050680
15.89700180 8.30793020 8.54906280
16.50799740 5.93824240 8.60410110
18.25130970 8.67131500 9.95443770
18.86586960 7.13675680 9.92767410
18.94747170 5.38095920 4.26731970
18.49167690 4.38334680 5.54223840
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2381
Maximum index for augmentation-charges 1418 (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) : 0.1448340E+04 (-0.4421504E+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 = 14585.10986657
-Hartree energ DENC = -20102.65516735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93886645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02717245
eigenvalues EBANDS = -1103.93074491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.33994539 eV
energy without entropy = 1448.31277294 energy(sigma->0) = 1448.33088791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217321E+04 (-0.1140565E+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 = 14585.10986657
-Hartree energ DENC = -20102.65516735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93886645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05989881
eigenvalues EBANDS = -2321.28444567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.01897098 eV
energy without entropy = 230.95907218 energy(sigma->0) = 230.99900471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5923805E+03 (-0.5891460E+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 = 14585.10986657
-Hartree energ DENC = -20102.65516735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93886645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02421015
eigenvalues EBANDS = -2913.62925793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.36152993 eV
energy without entropy = -361.38574008 energy(sigma->0) = -361.36959998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7149867E+02 (-0.7125037E+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 = 14585.10986657
-Hartree energ DENC = -20102.65516735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93886645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03800510
eigenvalues EBANDS = -2985.14172664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.86020370 eV
energy without entropy = -432.89820879 energy(sigma->0) = -432.87287206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1660280E+01 (-0.1657318E+01)
number of electron 184.0000044 magnetization
augmentation part 8.2818712 magnetization
Broyden mixing:
rms(total) = 0.42596E+01 rms(broyden)= 0.42572E+01
rms(prec ) = 0.44199E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20102.65516735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93886645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03873141
eigenvalues EBANDS = -2986.80273314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52048388 eV
energy without entropy = -434.55921529 energy(sigma->0) = -434.53339435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597168E+02 (-0.1480701E+02)
number of electron 184.0000038 magnetization
augmentation part 6.3843736 magnetization
Broyden mixing:
rms(total) = 0.20881E+01 rms(broyden)= 0.20873E+01
rms(prec ) = 0.21260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20530.73671961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24245706
PAW double counting = 10109.55430599 -9964.05370598
entropy T*S EENTRO = 0.03517900
eigenvalues EBANDS = -2532.94189273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.54880411 eV
energy without entropy = -388.58398310 energy(sigma->0) = -388.56053044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3454416E+01 (-0.1281782E+01)
number of electron 184.0000037 magnetization
augmentation part 6.0918285 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.2772 1.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20672.35194150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39530338
PAW double counting = 14999.99034038 -14855.20068819
entropy T*S EENTRO = 0.03494496
eigenvalues EBANDS = -2395.31391934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.09438816 eV
energy without entropy = -385.12933311 energy(sigma->0) = -385.10603648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1427548E+01 (-0.2036221E+00)
number of electron 184.0000037 magnetization
augmentation part 6.1855224 magnetization
Broyden mixing:
rms(total) = 0.43604E+00 rms(broyden)= 0.43600E+00
rms(prec ) = 0.45464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
2.2849 1.0718 1.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20744.63678315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31825968
PAW double counting = 17165.11490084 -17020.53391135
entropy T*S EENTRO = 0.01402835
eigenvalues EBANDS = -2325.29490717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66684063 eV
energy without entropy = -383.68086898 energy(sigma->0) = -383.67151675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5832863E+00 (-0.6388800E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1586633 magnetization
Broyden mixing:
rms(total) = 0.10229E+00 rms(broyden)= 0.10221E+00
rms(prec ) = 0.12294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
2.2587 1.0292 1.0292 1.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20829.86892681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57826293
PAW double counting = 18888.53183854 -18744.26179197
entropy T*S EENTRO = 0.02806661
eigenvalues EBANDS = -2243.44257576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08355430 eV
energy without entropy = -383.11162091 energy(sigma->0) = -383.09290983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6457820E-01 (-0.2670748E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1480130 magnetization
Broyden mixing:
rms(total) = 0.11381E+00 rms(broyden)= 0.11356E+00
rms(prec ) = 0.13030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
2.2944 1.1949 0.9199 0.9199 0.6160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20852.24313011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10117481
PAW double counting = 18917.98744068 -18773.66693324
entropy T*S EENTRO = 0.04976349
eigenvalues EBANDS = -2221.59886389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01897610 eV
energy without entropy = -383.06873958 energy(sigma->0) = -383.03556393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1023514E-01 (-0.2913682E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1450939 magnetization
Broyden mixing:
rms(total) = 0.87775E-01 rms(broyden)= 0.87367E-01
rms(prec ) = 0.10509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
2.2168 1.5871 1.0990 1.0990 0.8509 0.3221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20856.83669487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21275535
PAW double counting = 18941.26680897 -18796.93534869
entropy T*S EENTRO = 0.04578717
eigenvalues EBANDS = -2217.11362105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00874096 eV
energy without entropy = -383.05452812 energy(sigma->0) = -383.02400335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2921691E-01 (-0.1763137E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1474417 magnetization
Broyden mixing:
rms(total) = 0.93512E-01 rms(broyden)= 0.93224E-01
rms(prec ) = 0.10769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0753
2.1817 1.7124 1.0842 1.0842 0.7579 0.4601 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20873.73287646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47635301
PAW double counting = 18930.94037224 -18786.54560164
entropy T*S EENTRO = 0.05081893
eigenvalues EBANDS = -2200.52016229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97952404 eV
energy without entropy = -383.03034297 energy(sigma->0) = -382.99646369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1319394E-01 (-0.8518519E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1479579 magnetization
Broyden mixing:
rms(total) = 0.49558E-01 rms(broyden)= 0.49364E-01
rms(prec ) = 0.62506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
2.2948 2.2948 1.0697 1.0697 0.9500 0.9500 0.2808 0.2808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20877.98588811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54945601
PAW double counting = 18929.58948113 -18785.18666774
entropy T*S EENTRO = 0.05130494
eigenvalues EBANDS = -2196.33558849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96633010 eV
energy without entropy = -383.01763504 energy(sigma->0) = -382.98343174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1200986E-01 (-0.1866951E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1450993 magnetization
Broyden mixing:
rms(total) = 0.39485E-01 rms(broyden)= 0.39463E-01
rms(prec ) = 0.49028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
2.4974 2.4974 1.0974 1.0974 0.8706 0.8706 0.7977 0.2915 0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20897.10287526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85979095
PAW double counting = 18919.62909752 -18775.18685630
entropy T*S EENTRO = 0.05104064
eigenvalues EBANDS = -2177.55608996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95432024 eV
energy without entropy = -383.00536088 energy(sigma->0) = -382.97133379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1399541E-02 (-0.1064990E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1418562 magnetization
Broyden mixing:
rms(total) = 0.22204E-01 rms(broyden)= 0.22120E-01
rms(prec ) = 0.31096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
2.9383 2.5659 1.1116 1.1116 0.9298 0.8622 0.8622 0.5859 0.2924 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20906.15267084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98875686
PAW double counting = 18915.69496427 -18771.23884520
entropy T*S EENTRO = 0.04959982
eigenvalues EBANDS = -2168.64629777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95292070 eV
energy without entropy = -383.00252052 energy(sigma->0) = -382.96945397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2699634E-02 (-0.2668171E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1422736 magnetization
Broyden mixing:
rms(total) = 0.19692E-01 rms(broyden)= 0.19674E-01
rms(prec ) = 0.25680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
3.2609 2.5473 1.1653 1.1653 1.0681 1.0681 0.9087 0.7781 0.4734 0.2936
0.2936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20915.80323027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10194878
PAW double counting = 18899.85907545 -18755.38780751
entropy T*S EENTRO = 0.05010158
eigenvalues EBANDS = -2159.12728051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95562033 eV
energy without entropy = -383.00572191 energy(sigma->0) = -382.97232086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1010930E-01 (-0.3715633E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1405078 magnetization
Broyden mixing:
rms(total) = 0.11358E-01 rms(broyden)= 0.11338E-01
rms(prec ) = 0.16047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
3.8591 2.5001 1.7870 1.3171 0.9296 0.9296 0.9986 0.9986 0.9544 0.4451
0.2937 0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20924.61238163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16598536
PAW double counting = 18879.09327431 -18734.61660379
entropy T*S EENTRO = 0.04998303
eigenvalues EBANDS = -2150.39755907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96572963 eV
energy without entropy = -383.01571266 energy(sigma->0) = -382.98239064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1172623E-01 (-0.3192928E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1397189 magnetization
Broyden mixing:
rms(total) = 0.11576E-01 rms(broyden)= 0.11548E-01
rms(prec ) = 0.13959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
4.4997 2.5169 2.2258 1.0549 1.0549 1.1069 1.1069 1.0745 0.8346 0.8346
0.4547 0.2936 0.2936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20933.45161168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22919283
PAW double counting = 18868.54894926 -18724.07130649
entropy T*S EENTRO = 0.05014984
eigenvalues EBANDS = -2141.63440177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97745586 eV
energy without entropy = -383.02760570 energy(sigma->0) = -382.99417247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8372821E-02 (-0.2431665E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1401537 magnetization
Broyden mixing:
rms(total) = 0.10454E-01 rms(broyden)= 0.10409E-01
rms(prec ) = 0.12030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3867
5.3641 2.6113 2.3878 1.2045 1.2045 1.0943 1.0943 1.0788 0.8306 0.8306
0.6587 0.4664 0.2935 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20937.96250592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24906121
PAW double counting = 18865.71772618 -18721.23941355
entropy T*S EENTRO = 0.05090313
eigenvalues EBANDS = -2137.15317189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98582868 eV
energy without entropy = -383.03673181 energy(sigma->0) = -383.00279639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4814698E-02 (-0.3653191E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1399951 magnetization
Broyden mixing:
rms(total) = 0.76140E-02 rms(broyden)= 0.76077E-02
rms(prec ) = 0.86165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
5.8433 2.5934 2.5934 1.4744 1.4744 0.9363 0.9363 0.9851 0.9851 0.9268
0.9268 0.8790 0.4627 0.2935 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20939.86087890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25099943
PAW double counting = 18866.17478494 -18721.69483119
entropy T*S EENTRO = 0.05074500
eigenvalues EBANDS = -2135.26303482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99064338 eV
energy without entropy = -383.04138838 energy(sigma->0) = -383.00755838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6293330E-02 (-0.4291937E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1403129 magnetization
Broyden mixing:
rms(total) = 0.58958E-02 rms(broyden)= 0.58890E-02
rms(prec ) = 0.68575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
6.5440 2.9395 2.4053 1.4659 1.4659 1.2554 1.0925 1.0925 0.8852 0.8852
0.9185 0.9185 0.7093 0.4644 0.2935 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20941.09021433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24752337
PAW double counting = 18872.68921493 -18728.20814504
entropy T*S EENTRO = 0.05072972
eigenvalues EBANDS = -2134.03761752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99693671 eV
energy without entropy = -383.04766643 energy(sigma->0) = -383.01384662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3557827E-02 (-0.2808505E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1400970 magnetization
Broyden mixing:
rms(total) = 0.22659E-02 rms(broyden)= 0.22389E-02
rms(prec ) = 0.26675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
6.9548 3.1252 2.3475 1.5990 1.3872 1.3872 1.2442 1.2442 0.9865 0.9865
0.8873 0.8873 0.8275 0.6546 0.4648 0.2935 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20941.57450049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23994901
PAW double counting = 18874.20954011 -18729.72793821
entropy T*S EENTRO = 0.05031672
eigenvalues EBANDS = -2133.54943384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00049454 eV
energy without entropy = -383.05081125 energy(sigma->0) = -383.01726678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2343944E-02 (-0.1222936E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1399075 magnetization
Broyden mixing:
rms(total) = 0.26040E-02 rms(broyden)= 0.25990E-02
rms(prec ) = 0.29777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
7.3194 3.6700 2.2915 2.2915 1.1433 1.1433 1.2426 1.2426 1.1264 1.1264
0.9055 0.9055 0.8579 0.8579 0.7393 0.4645 0.2935 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20941.82335425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23658329
PAW double counting = 18875.58603386 -18731.10476194
entropy T*S EENTRO = 0.05022722
eigenvalues EBANDS = -2133.29913882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00283848 eV
energy without entropy = -383.05306570 energy(sigma->0) = -383.01958089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1669254E-02 (-0.6752462E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1398592 magnetization
Broyden mixing:
rms(total) = 0.14669E-02 rms(broyden)= 0.14645E-02
rms(prec ) = 0.16704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5711
7.5569 3.7313 2.3941 2.3941 1.4959 1.4959 1.1766 1.1766 1.1048 1.1048
0.9038 0.9038 0.9487 0.8449 0.8449 0.7218 0.2935 0.2935 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20942.02981607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23418189
PAW double counting = 18877.45196452 -18732.97067210
entropy T*S EENTRO = 0.05026551
eigenvalues EBANDS = -2133.09200365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00450774 eV
energy without entropy = -383.05477324 energy(sigma->0) = -383.02126291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8191014E-03 (-0.3266109E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1399518 magnetization
Broyden mixing:
rms(total) = 0.78286E-03 rms(broyden)= 0.78048E-03
rms(prec ) = 0.92207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6045
7.8188 4.2964 2.5397 2.5397 1.5906 1.5906 1.1491 1.1491 0.9998 0.9998
1.0343 1.0343 1.0535 0.8544 0.8544 0.8166 0.7173 0.2935 0.2935 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20942.11000983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23273720
PAW double counting = 18876.54749949 -18732.06589373
entropy T*S EENTRO = 0.05031397
eigenvalues EBANDS = -2133.01154609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00532684 eV
energy without entropy = -383.05564080 energy(sigma->0) = -383.02209816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5504343E-03 (-0.1724366E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1399280 magnetization
Broyden mixing:
rms(total) = 0.47447E-03 rms(broyden)= 0.47404E-03
rms(prec ) = 0.56764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6330
8.1356 4.7562 2.5754 2.5754 1.6185 1.6185 1.1822 1.1822 1.1051 1.1051
1.1108 1.1108 1.0574 0.8786 0.8786 0.8163 0.8163 0.7182 0.2935 0.2935
0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20942.15082212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23175706
PAW double counting = 18876.53786244 -18732.05646091
entropy T*S EENTRO = 0.05031942
eigenvalues EBANDS = -2132.97010533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00587727 eV
energy without entropy = -383.05619669 energy(sigma->0) = -383.02265041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2142372E-03 (-0.5670655E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1398915 magnetization
Broyden mixing:
rms(total) = 0.34778E-03 rms(broyden)= 0.34749E-03
rms(prec ) = 0.42296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6885
8.4311 5.2181 2.6909 2.6909 2.0442 2.0442 1.1189 1.1189 1.1390 1.1390
1.1452 1.1452 0.8965 0.8965 1.0059 0.8834 0.8834 0.8809 0.7239 0.2935
0.2935 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20942.18461924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23163539
PAW double counting = 18876.54937013 -18732.06807819
entropy T*S EENTRO = 0.05031574
eigenvalues EBANDS = -2132.93628751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00609151 eV
energy without entropy = -383.05640725 energy(sigma->0) = -383.02286342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2098705E-03 (-0.6642513E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1399031 magnetization
Broyden mixing:
rms(total) = 0.18358E-03 rms(broyden)= 0.18279E-03
rms(prec ) = 0.22068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6848
8.5257 5.5434 2.9657 2.5560 2.0620 1.5328 1.3699 1.3699 1.1447 1.1447
1.2911 1.0758 1.0758 0.2935 0.2935 0.8963 0.8963 0.9222 0.9222 0.8416
0.8416 0.7202 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20942.21060637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23145127
PAW double counting = 18875.98572742 -18731.50445934
entropy T*S EENTRO = 0.05033643
eigenvalues EBANDS = -2132.91032295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00630138 eV
energy without entropy = -383.05663781 energy(sigma->0) = -383.02308019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5370336E-04 (-0.2342398E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1399065 magnetization
Broyden mixing:
rms(total) = 0.18202E-03 rms(broyden)= 0.18173E-03
rms(prec ) = 0.20960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6906
8.5228 5.7076 3.1507 2.5530 2.3120 1.6951 1.6951 1.1647 1.1647 0.2935
0.2935 1.2101 1.2101 1.0666 1.0666 0.4645 0.9312 0.9312 0.8701 0.8701
0.9837 0.7229 0.8468 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20942.21951316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23157733
PAW double counting = 18875.88525397 -18731.40399910
entropy T*S EENTRO = 0.05034092
eigenvalues EBANDS = -2132.90158720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00635508 eV
energy without entropy = -383.05669600 energy(sigma->0) = -383.02313539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4435358E-04 (-0.1990193E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1399086 magnetization
Broyden mixing:
rms(total) = 0.21814E-03 rms(broyden)= 0.21809E-03
rms(prec ) = 0.23719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7196
8.6276 6.1528 3.5474 2.6424 2.4027 1.8315 1.8315 1.1203 1.1203 1.2266
1.2266 0.2935 0.2935 1.2273 0.4645 1.0291 1.0291 0.8936 0.8936 0.9794
0.9794 0.7279 0.8138 0.8180 0.8180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20942.22593543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23164310
PAW double counting = 18875.89203263 -18731.41077190
entropy T*S EENTRO = 0.05034347
eigenvalues EBANDS = -2132.89528347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00639944 eV
energy without entropy = -383.05674291 energy(sigma->0) = -383.02318059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2387620E-04 (-0.1099689E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1399101 magnetization
Broyden mixing:
rms(total) = 0.18528E-03 rms(broyden)= 0.18524E-03
rms(prec ) = 0.20089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
8.6689 6.3405 3.7158 2.5178 2.5178 1.7279 1.7279 1.1677 1.1677 1.3011
1.3011 0.2935 0.2935 1.3109 0.4645 1.0649 1.0649 0.7210 0.9093 0.9093
0.8654 0.8654 0.8822 0.8822 0.8824 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20942.23170770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23162424
PAW double counting = 18875.95758000 -18731.47632151
entropy T*S EENTRO = 0.05034282
eigenvalues EBANDS = -2132.88951332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00642331 eV
energy without entropy = -383.05676613 energy(sigma->0) = -383.02320425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7100381E-05 (-0.5202069E-07)
number of electron 184.0000037 magnetization
augmentation part 6.1399101 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14585.10986657
-Hartree energ DENC = -20942.23379737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23164994
PAW double counting = 18876.00322303 -18731.52198363
entropy T*S EENTRO = 0.05033792
eigenvalues EBANDS = -2132.88743247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00643041 eV
energy without entropy = -383.05676833 energy(sigma->0) = -383.02320972
--------------------------------------------------------------------------------------------------------
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 -57.4970 2 -57.3684 3 -57.9142 4 -57.6774 5 -57.5633
6 -58.0781 7 -92.9857 8 -93.4357 9 -93.0006 10 -92.7833
11 -92.8259 12 -93.1445 13 -93.6378 14 -93.1612 15 -92.8617
16 -93.0056 17 -79.3025 18 -79.6302 19 -80.3799 20 -80.1910
21 -79.5669 22 -79.8042 23 -80.5215 24 -80.3011 25 -71.9822
26 -72.2987 27 -72.1156 28 -72.0372 29 -72.2649 30 -72.3506
31 -41.6376 32 -41.5386 33 -43.4186 34 -41.1699 35 -41.1256
36 -41.2293 37 -41.7169 38 -41.7461 39 -41.6739 40 -44.6257
41 -44.6024 42 -39.6557 43 -39.7785 44 -39.6540 45 -39.7950
46 -39.6787 47 -39.8428 48 -43.0187 49 -42.9268 50 -42.6987
51 -42.6488 52 -41.8455 53 -41.7419 54 -43.5537 55 -41.4500
56 -41.4086 57 -41.4347 58 -41.8490 59 -41.8716 60 -41.8098
61 -44.8647 62 -44.8746 63 -39.9038 64 -39.7874 65 -39.8807
66 -39.7752 67 -40.0011 68 -40.0296 69 -43.3867 70 -43.7004
71 -43.0073 72 -42.8306
E-fermi : -5.2504 XC(G=0): -1.0307 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0941 2.00000
2 -24.9370 2.00000
3 -24.5703 2.00000
4 -24.3811 2.00000
5 -24.1658 2.00000
6 -23.9919 2.00000
7 -23.6489 2.00000
8 -23.4692 2.00000
9 -20.6223 2.00000
10 -20.5311 2.00000
11 -20.4229 2.00000
12 -20.3019 2.00000
13 -19.6842 2.00000
14 -19.5019 2.00000
15 -17.3569 2.00000
16 -17.1650 2.00000
17 -16.8865 2.00000
18 -16.6410 2.00000
19 -16.4381 2.00000
20 -16.2194 2.00000
21 -13.7385 2.00000
22 -13.5265 2.00000
23 -13.4132 2.00000
24 -13.1629 2.00000
25 -12.8320 2.00000
26 -12.7903 2.00000
27 -12.5839 2.00000
28 -12.4470 2.00000
29 -12.3268 2.00000
30 -12.0344 2.00000
31 -11.9136 2.00000
32 -11.7308 2.00000
33 -11.5135 2.00000
34 -11.3557 2.00000
35 -11.3114 2.00000
36 -11.1308 2.00000
37 -10.5474 2.00000
38 -10.4946 2.00000
39 -10.3202 2.00000
40 -10.1276 2.00000
41 -10.0626 2.00000
42 -9.8927 2.00000
43 -9.8753 2.00000
44 -9.7534 2.00000
45 -9.7293 2.00000
46 -9.6394 2.00000
47 -9.5518 2.00000
48 -9.5121 2.00000
49 -9.4843 2.00000
50 -9.3472 2.00000
51 -9.2121 2.00000
52 -9.1893 2.00000
53 -9.0731 2.00000
54 -9.0531 2.00000
55 -9.0228 2.00000
56 -8.8819 2.00000
57 -8.8194 2.00000
58 -8.6546 2.00000
59 -8.6157 2.00000
60 -8.6064 2.00000
61 -8.5003 2.00000
62 -8.3719 2.00000
63 -8.2332 2.00000
64 -8.1752 2.00000
65 -8.1456 2.00000
66 -8.0233 2.00000
67 -7.9424 2.00000
68 -7.9042 2.00000
69 -7.8527 2.00000
70 -7.7394 2.00000
71 -7.6020 2.00000
72 -7.4893 2.00000
73 -7.4688 2.00000
74 -7.3132 2.00000
75 -7.2481 2.00000
76 -7.1373 2.00000
77 -7.1105 2.00000
78 -6.9591 2.00000
79 -6.8919 2.00000
80 -6.8139 2.00000
81 -6.8010 2.00000
82 -6.6647 2.00000
83 -6.6448 2.00000
84 -6.4886 2.00000
85 -6.1423 2.00000
86 -6.0492 2.00000
87 -5.8656 2.00012
88 -5.8233 2.00039
89 -5.4896 2.07065
90 -5.4445 2.04351
91 -5.4077 1.97297
92 -5.3884 1.91237
93 -0.8360 -0.00000
94 -0.7378 -0.00000
95 -0.4158 -0.00000
96 -0.3420 -0.00000
97 -0.2154 -0.00000
98 -0.1102 -0.00000
99 -0.0445 -0.00000
100 -0.0230 -0.00000
101 0.1572 0.00000
102 0.2281 0.00000
103 0.2390 0.00000
104 0.3257 0.00000
105 0.3796 0.00000
106 0.3921 0.00000
107 0.4883 0.00000
108 0.5166 0.00000
109 0.5363 0.00000
110 0.5994 0.00000
111 0.6124 0.00000
112 0.6644 0.00000
113 0.6826 0.00000
114 0.7101 0.00000
115 0.7546 0.00000
116 0.7788 0.00000
117 0.7991 0.00000
118 0.8197 0.00000
119 0.8414 0.00000
120 0.8652 0.00000
121 0.8990 0.00000
122 0.9194 0.00000
123 0.9551 0.00000
124 1.0256 0.00000
125 1.0647 0.00000
126 1.0705 0.00000
127 1.0941 0.00000
128 1.1080 0.00000
129 1.1506 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.530 17.990 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.312 0.001 -0.003 8.437 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.002
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.002 8.425
-0.004 -0.005 8.437 -0.003 0.005 -18.644 0.005 -0.010
-0.010 -0.014 -0.003 8.432 -0.002 0.005 -18.635 0.003
0.003 0.005 0.005 -0.002 8.425 -0.010 0.003 -18.621
total augmentation occupancy for first ion, spin component: 1
7.269 -3.083 0.099 0.200 -0.038 0.015 0.031 -0.006
-3.083 1.335 -0.075 -0.158 0.036 -0.008 -0.017 0.004
0.099 -0.075 1.591 -0.001 -0.006 0.137 -0.003 0.006
0.200 -0.158 -0.001 1.588 0.004 -0.003 0.131 -0.002
-0.038 0.036 -0.006 0.004 1.606 0.006 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 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 4855.50789 4171.83902 5557.75043 618.91030 -468.40930 1257.29301
Hartree 6838.06103 6288.86879 7815.30618 552.40697 -403.48062 1244.52665
E(xc) -723.77022 -724.11393 -723.95273 0.18675 -0.29415 -0.10321
Local -13679.75175-12449.31600-15345.36477 -1170.95045 852.87213 -2508.80901
n-local -66.00154 -62.20700 -63.83200 -1.38762 0.32729 -3.78870
augment 10.80354 10.17127 9.96868 -0.18713 1.36256 0.16399
Kinetic 2745.44499 2742.31875 2722.95404 0.38908 18.13623 10.36986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9433257 -9.6763478 -14.4074361 -0.6321038 0.5141370 -0.3474045
in kB -1.2360488 -1.7225806 -2.5648075 -0.1125269 0.0915265 -0.0618449
external PRESSURE = -1.8411456 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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0.590E+02 0.184E+03 0.263E+02 -.587E+02 -.181E+03 -.259E+02 -.317E+00 -.303E+01 -.341E+00 0.160E-03 0.650E-05 0.440E-04
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0.757E+02 -.634E+02 -.113E+03 -.730E+02 0.638E+02 0.112E+03 -.298E+01 -.483E+00 0.298E+00 -.321E-03 0.159E-03 -.631E-04
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-.390E+02 -.585E+02 0.800E+02 0.421E+02 0.647E+02 -.833E+02 -.327E+01 -.633E+01 0.342E+01 -.511E-04 -.372E-04 -.414E-04
0.115E+02 -.940E+01 -.839E+02 -.114E+02 0.888E+01 0.891E+02 0.268E-01 0.480E+00 -.536E+01 -.724E-04 0.489E-04 0.104E-04
0.382E+02 0.308E+02 0.988E+00 -.411E+02 -.350E+02 -.289E+01 0.229E+01 0.434E+01 0.215E+01 -.115E-03 0.628E-04 -.352E-04
0.446E+02 -.618E+02 -.722E+01 -.473E+02 0.659E+02 0.591E+01 0.262E+01 -.440E+01 0.136E+01 -.762E-04 -.129E-04 -.110E-04
0.112E+02 -.820E+02 0.141E+02 -.113E+02 0.869E+02 -.162E+02 0.191E+00 -.491E+01 0.213E+01 -.290E-04 -.437E-04 0.253E-04
0.399E+01 -.360E+02 -.733E+02 -.375E+01 0.365E+02 0.785E+02 -.221E+00 -.578E+00 -.532E+01 -.280E-04 -.187E-04 0.587E-04
0.619E+02 -.152E+02 -.120E+00 -.666E+02 0.129E+02 -.978E+00 0.475E+01 0.230E+01 0.109E+01 -.440E-04 -.296E-04 0.160E-04
-.356E+02 -.881E+02 0.881E+02 0.376E+02 0.945E+02 -.933E+02 -.204E+01 -.625E+01 0.516E+01 -.134E-04 -.430E-04 -.492E-04
-.369E+02 -.901E+02 -.734E+02 0.373E+02 0.966E+02 0.798E+02 -.273E+00 -.612E+01 -.607E+01 -.125E-04 -.655E-04 -.125E-04
-.468E+02 0.149E+02 0.518E+02 0.475E+02 -.150E+02 -.547E+02 -.707E+00 0.125E+00 0.296E+01 0.467E-04 0.662E-04 -.642E-04
-.720E+02 0.261E+02 -.189E+02 0.743E+02 -.270E+02 0.205E+02 -.242E+01 0.793E+00 -.170E+01 0.692E-04 0.814E-05 -.144E-04
0.365E+02 0.446E+02 0.369E-01 -.391E+02 -.459E+02 0.949E+00 0.263E+01 0.130E+01 -.973E+00 -.173E-03 0.238E-04 0.141E-04
0.587E+01 0.135E+01 0.527E+02 -.639E+01 0.335E+00 -.549E+02 0.536E+00 -.177E+01 0.243E+01 -.110E-03 0.123E-03 -.710E-04
0.351E+02 -.223E+01 -.295E+02 -.377E+02 0.445E+01 0.299E+02 0.237E+01 -.209E+01 -.333E+00 -.121E-03 0.497E-04 -.106E-04
0.169E+02 0.578E+02 -.258E+02 -.180E+02 -.608E+02 0.263E+02 0.104E+01 0.293E+01 -.464E+00 -.722E-04 -.220E-04 0.202E-05
-.247E+02 -.607E+02 -.556E+02 0.260E+02 0.701E+02 0.578E+02 -.874E+00 -.787E+01 -.176E+01 0.329E-05 0.198E-03 0.529E-04
-.778E+02 0.628E+02 -.457E+02 0.868E+02 -.698E+02 0.480E+02 -.661E+01 0.541E+01 -.170E+01 0.135E-03 -.934E-04 0.300E-04
-.712E+02 0.125E+02 0.639E+02 0.762E+02 -.110E+02 -.684E+02 -.516E+01 -.142E+01 0.460E+01 0.193E-03 0.813E-04 -.162E-03
-.352E+02 0.823E+02 -.307E+02 0.367E+02 -.866E+02 0.340E+02 -.184E+01 0.500E+01 -.384E+01 0.658E-04 -.167E-03 0.151E-03
-----------------------------------------------------------------------------------------------
0.320E+02 -.534E+02 -.388E+02 -.135E-12 -.341E-12 -.142E-12 -.320E+02 0.533E+02 0.389E+02 -.129E-02 0.242E-02 -.861E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41627 10.54412 4.84907 0.012518 -0.032675 -0.005588
7.96946 7.93008 4.13313 0.016308 0.023618 -0.002891
4.06960 9.11350 3.37548 0.002006 -0.003365 0.004031
19.50922 12.80598 7.32989 -0.032166 0.026114 0.046862
16.69620 11.64343 7.57464 -0.254271 -0.013348 -0.205022
17.90028 15.52045 7.32787 0.030214 -0.037864 -0.013752
8.03049 9.79511 4.23006 -0.122624 0.001288 -0.172414
5.01630 10.70893 3.63929 -0.001031 -0.106289 0.082432
10.76306 10.79313 5.37409 -0.335383 -0.108478 -0.136339
13.34975 9.46727 5.25099 0.268982 0.322231 0.237082
11.19387 8.43447 7.24694 -0.074034 -0.096259 -0.161953
18.31203 11.53624 6.69218 0.143199 -0.227255 -0.214494
19.34412 14.52867 6.64859 0.136783 0.021046 0.024327
19.12570 8.44238 6.56602 0.278470 0.054114 -0.013536
17.17753 6.40930 5.50395 -0.370608 0.527778 -0.011059
16.99184 7.32633 8.39865 1.203568 0.248173 1.326170
8.40307 10.42610 2.74276 0.162726 -0.123677 0.198631
9.20718 10.22311 5.29878 0.238271 0.124514 0.123744
5.74109 11.23788 2.22925 -0.173791 0.201663 -0.312740
3.95385 11.91604 4.06710 -0.253258 0.044847 0.085000
18.05140 11.69394 5.05945 0.143758 0.183099 -0.012395
18.86266 10.00680 6.98112 0.021797 0.181835 0.039793
19.19740 14.29640 4.99484 0.030746 -0.037849 0.097867
20.76671 15.37295 6.87783 -0.113600 -0.333107 -0.427789
11.77544 9.50376 5.97761 -0.153610 -0.031209 0.024331
10.31861 9.19307 8.52917 0.395833 0.106377 0.141702
13.78000 11.17314 5.15696 0.229144 -0.614573 0.671367
17.76063 7.40785 6.83795 -0.033445 -0.073780 -0.238475
18.12844 7.72121 9.74551 -3.864107 -0.251761 -2.278913
18.19080 5.16826 4.92223 0.874015 -1.169340 0.348602
6.06873 9.97505 5.72820 -0.005053 0.004522 0.013472
6.65813 11.56041 5.20758 -0.005602 0.001624 -0.002902
7.65509 10.86242 2.29439 -0.163232 0.073096 -0.087460
7.81008 7.46417 5.11647 -0.007133 0.005859 0.015015
8.91958 7.54724 3.73036 -0.002719 -0.006020 -0.002845
7.16605 7.59995 3.45778 -0.009738 -0.024073 -0.009444
3.27407 9.24670 2.62640 -0.008392 -0.019934 -0.011167
3.59927 8.76768 4.31044 0.008782 0.005068 -0.018405
4.73211 8.30771 3.02308 -0.013456 0.027188 0.002360
5.17374 11.69964 1.58110 0.198424 -0.160184 0.223387
3.09851 11.66061 4.45320 0.164884 0.036611 -0.075840
11.25029 11.18678 4.02914 -0.104621 0.011073 -0.052845
10.74145 11.96445 6.29910 0.016137 -0.023849 0.016707
14.17211 8.53661 6.11488 -0.014875 0.169865 -0.152297
13.45289 8.98982 3.84003 -0.134784 -0.082056 -0.014930
10.24989 7.44042 6.64325 0.060561 0.048470 0.097288
12.39284 7.75690 7.82309 -0.046173 0.041522 -0.001684
9.37948 9.52944 8.35486 -0.229098 0.054994 -0.051975
10.80019 9.81862 9.18161 -0.100117 -0.171492 -0.160432
14.69270 11.30051 4.70844 -0.030650 0.349189 0.048356
13.78835 11.59874 6.10276 0.225573 -0.066996 -0.580068
19.31594 12.81473 8.41743 0.250685 0.092673 0.016639
20.54116 12.46238 7.15337 0.045818 0.072370 0.068626
18.47023 12.48956 4.65625 -0.161788 -0.177138 0.175294
16.70380 11.54528 8.67111 0.100612 -0.046532 -0.146652
16.21802 10.75497 7.12839 -0.560605 0.140043 0.249542
16.15143 12.56058 7.28957 -0.076399 -0.226410 0.054926
17.87400 16.52961 6.88552 0.015625 -0.029722 0.005048
17.96097 15.63527 8.42229 0.018131 -0.006926 -0.023426
16.93499 15.03997 7.10253 0.055716 -0.013587 -0.008207
19.43568 15.03582 4.41665 0.015991 0.080162 -0.062821
20.76937 16.04843 7.55805 0.032728 0.422229 0.378350
19.46444 8.34942 5.10819 -0.031989 -0.050593 0.066471
20.30817 8.04067 7.38950 -0.070738 -0.077101 -0.069101
15.91642 5.78398 6.00533 0.052306 0.020274 0.012266
16.92587 7.28307 4.31051 0.016564 -0.077386 0.145978
15.89700 8.30793 8.54906 -0.167556 0.133626 -0.007134
16.50800 5.93824 8.60410 -0.064143 -0.086630 0.005272
18.25131 8.67131 9.95444 0.474762 1.542124 0.505985
18.86587 7.13676 9.92767 2.423089 -1.580296 0.666253
18.94747 5.38096 4.26732 -0.208016 0.025456 0.110467
18.49168 4.38335 5.54224 -0.365923 0.763018 -0.582644
-----------------------------------------------------------------------------------
total drift: 0.007894 -0.028637 0.025756
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0064304125 eV
energy without entropy= -383.0567683348 energy(sigma->0) = -383.02320972
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.503 0.017 2.192
4 0.672 1.501 0.013 2.187
5 0.672 1.511 0.017 2.200
6 0.671 1.501 0.017 2.189
7 0.667 0.961 0.335 1.963
8 0.673 0.963 0.321 1.957
9 0.679 0.960 0.264 1.903
10 0.682 0.977 0.229 1.888
11 0.678 0.977 0.232 1.887
12 0.669 0.971 0.341 1.981
13 0.672 0.956 0.315 1.942
14 0.673 0.964 0.277 1.914
15 0.679 0.983 0.240 1.901
16 0.679 0.963 0.220 1.862
17 1.243 2.951 0.010 4.205
18 1.236 2.970 0.005 4.212
19 1.242 2.950 0.010 4.202
20 1.245 2.944 0.010 4.199
21 1.243 2.944 0.010 4.197
22 1.234 2.980 0.004 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.949 0.011 4.205
25 0.974 2.199 0.006 3.178
26 0.965 2.230 0.014 3.209
27 0.979 2.189 0.015 3.183
28 0.974 2.199 0.006 3.179
29 0.963 2.264 0.016 3.242
30 0.964 2.224 0.013 3.202
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 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 0.152 0.006 0.000 0.158
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.150
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.159 0.004 0.000 0.163
50 0.159 0.004 0.000 0.164
51 0.157 0.004 0.000 0.161
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.158 0.006 0.000 0.165
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.153 0.001 0.000 0.154
68 0.152 0.001 0.000 0.153
69 0.171 0.005 0.000 0.176
70 0.178 0.005 0.000 0.183
71 0.159 0.004 0.000 0.163
72 0.155 0.004 0.000 0.158
--------------------------------------------------
tot 33.13 55.75 3.02 91.90
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 680.149
User time (sec): 605.652
System time (sec): 74.497
Elapsed time (sec): 682.633
Maximum memory used (kb): 1307680.
Average memory used (kb): N/A
Minor page faults: 379030
Major page faults: 0
Voluntary context switches: 12243