iterations/neb0_image01_iter10_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:50:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.349 0.560 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.615 0.611 0.409- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.65
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 48 1.02 49 1.02 11 1.72
27 0.122 0.476 0.671- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.76
29 0.626 0.592 0.299- 69 1.02 70 1.02 16 1.72
30 0.698 0.605 0.635- 72 1.01 71 1.01 15 1.72
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.321- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.49
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.568 0.652- 30 1.01
72 0.715 0.644 0.607- 30 1.01
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)
0.349254830 0.559874580 0.421638240
0.361872400 0.450909230 0.568089310
0.453577470 0.544431610 0.411182090
0.592699810 0.322768050 0.310240610
0.528661100 0.365060550 0.463838530
0.515841530 0.223063750 0.268717710
0.330187470 0.526835150 0.532672190
0.404447640 0.602019520 0.417364390
0.224932330 0.510469670 0.555349450
0.169297760 0.427490520 0.678647340
0.220938190 0.361752160 0.522757940
0.587931490 0.356340710 0.427189010
0.576731280 0.233711160 0.292339770
0.654300420 0.476230820 0.460871940
0.645263560 0.584906810 0.598273490
0.614797970 0.610910650 0.409048040
0.333479510 0.587126410 0.607920330
0.277234260 0.504943860 0.524721680
0.406139620 0.646348640 0.512505720
0.404814280 0.653054320 0.329702900
0.616544590 0.307249150 0.495277800
0.610560140 0.431360570 0.432228530
0.592055890 0.195053350 0.386588150
0.606458030 0.196668120 0.212463940
0.205336830 0.431756310 0.586786890
0.222140380 0.374258130 0.409229090
0.121775800 0.475817670 0.671496270
0.638799060 0.557236950 0.487951520
0.625936450 0.591772530 0.299246760
0.698127180 0.604691290 0.634610910
0.348824960 0.519460300 0.371597530
0.324324840 0.597020040 0.399634400
0.357258310 0.619310840 0.594880900
0.358538900 0.409916640 0.519593180
0.349198130 0.432857510 0.632588330
0.397585710 0.461902950 0.576369800
0.485379650 0.572060970 0.410389040
0.452176720 0.513824210 0.350213460
0.454549670 0.510224320 0.468613750
0.431337890 0.675769310 0.522822920
0.433168100 0.661699760 0.300842700
0.219206230 0.556167450 0.633336440
0.199468420 0.537080640 0.477619440
0.156422410 0.355758600 0.686787110
0.192343480 0.451809120 0.760535890
0.266851760 0.340094810 0.547719670
0.187801900 0.308377100 0.543130530
0.248597770 0.398168270 0.381268910
0.193664690 0.384837420 0.375224750
0.121604980 0.523422710 0.695235380
0.099126430 0.469833720 0.621702060
0.573280410 0.354530660 0.264292240
0.628029100 0.327900660 0.290651320
0.615000860 0.260124390 0.477747310
0.509522350 0.398052180 0.419276790
0.527435040 0.386506320 0.531378750
0.511870840 0.316146880 0.466193580
0.506528800 0.169954890 0.264070110
0.506594820 0.247221050 0.205353070
0.495427930 0.245959410 0.321460470
0.594730070 0.146707320 0.384337700
0.593265760 0.192682720 0.153725320
0.676315000 0.447415610 0.541552200
0.686003920 0.475792680 0.384245370
0.617751580 0.647022580 0.604981490
0.628911390 0.531941640 0.660055860
0.565118660 0.610103810 0.416588520
0.631881120 0.679758160 0.426991280
0.609578310 0.553148740 0.269235890
0.657667340 0.595187910 0.274954170
0.719388840 0.567562650 0.652448900
0.714961590 0.643697130 0.607489280
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)
0.34925483 0.55987458 0.42163824
0.36187240 0.45090923 0.56808931
0.45357747 0.54443161 0.41118209
0.59269981 0.32276805 0.31024061
0.52866110 0.36506055 0.46383853
0.51584153 0.22306375 0.26871771
0.33018747 0.52683515 0.53267219
0.40444764 0.60201952 0.41736439
0.22493233 0.51046967 0.55534945
0.16929776 0.42749052 0.67864734
0.22093819 0.36175216 0.52275794
0.58793149 0.35634071 0.42718901
0.57673128 0.23371116 0.29233977
0.65430042 0.47623082 0.46087194
0.64526356 0.58490681 0.59827349
0.61479797 0.61091065 0.40904804
0.33347951 0.58712641 0.60792033
0.27723426 0.50494386 0.52472168
0.40613962 0.64634864 0.51250572
0.40481428 0.65305432 0.32970290
0.61654459 0.30724915 0.49527780
0.61056014 0.43136057 0.43222853
0.59205589 0.19505335 0.38658815
0.60645803 0.19666812 0.21246394
0.20533683 0.43175631 0.58678689
0.22214038 0.37425813 0.40922909
0.12177580 0.47581767 0.67149627
0.63879906 0.55723695 0.48795152
0.62593645 0.59177253 0.29924676
0.69812718 0.60469129 0.63461091
0.34882496 0.51946030 0.37159753
0.32432484 0.59702004 0.39963440
0.35725831 0.61931084 0.59488090
0.35853890 0.40991664 0.51959318
0.34919813 0.43285751 0.63258833
0.39758571 0.46190295 0.57636980
0.48537965 0.57206097 0.41038904
0.45217672 0.51382421 0.35021346
0.45454967 0.51022432 0.46861375
0.43133789 0.67576931 0.52282292
0.43316810 0.66169976 0.30084270
0.21920623 0.55616745 0.63333644
0.19946842 0.53708064 0.47761944
0.15642241 0.35575860 0.68678711
0.19234348 0.45180912 0.76053589
0.26685176 0.34009481 0.54771967
0.18780190 0.30837710 0.54313053
0.24859777 0.39816827 0.38126891
0.19366469 0.38483742 0.37522475
0.12160498 0.52342271 0.69523538
0.09912643 0.46983372 0.62170206
0.57328041 0.35453066 0.26429224
0.62802910 0.32790066 0.29065132
0.61500086 0.26012439 0.47774731
0.50952235 0.39805218 0.41927679
0.52743504 0.38650632 0.53137875
0.51187084 0.31614688 0.46619358
0.50652880 0.16995489 0.26407011
0.50659482 0.24722105 0.20535307
0.49542793 0.24595941 0.32146047
0.59473007 0.14670732 0.38433770
0.59326576 0.19268272 0.15372532
0.67631500 0.44741561 0.54155220
0.68600392 0.47579268 0.38424537
0.61775158 0.64702258 0.60498149
0.62891139 0.53194164 0.66005586
0.56511866 0.61010381 0.41658852
0.63188112 0.67975816 0.42699128
0.60957831 0.55314874 0.26923589
0.65766734 0.59518791 0.27495417
0.71938884 0.56756265 0.65244890
0.71496159 0.64369713 0.60748928
position of ions in cartesian coordinates (Angst):
10.47764490 11.19749160 6.32457360
10.85617200 9.01818460 8.52133965
13.60732410 10.88863220 6.16773135
17.78099430 6.45536100 4.65360915
15.85983300 7.30121100 6.95757795
15.47524590 4.46127500 4.03076565
9.90562410 10.53670300 7.99008285
12.13342920 12.04039040 6.26046585
6.74796990 10.20939340 8.33024175
5.07893280 8.54981040 10.17971010
6.62814570 7.23504320 7.84136910
17.63794470 7.12681420 6.40783515
17.30193840 4.67422320 4.38509655
19.62901260 9.52461640 6.91307910
19.35790680 11.69813620 8.97410235
18.44393910 12.21821300 6.13572060
10.00438530 11.74252820 9.11880495
8.31702780 10.09887720 7.87082520
12.18418860 12.92697280 7.68758580
12.14442840 13.06108640 4.94554350
18.49633770 6.14498300 7.42916700
18.31680420 8.62721140 6.48342795
17.76167670 3.90106700 5.79882225
18.19374090 3.93336240 3.18695910
6.16010490 8.63512620 8.80180335
6.66421140 7.48516260 6.13843635
3.65327400 9.51635340 10.07244405
19.16397180 11.14473900 7.31927280
18.77809350 11.83545060 4.48870140
20.94381540 12.09382580 9.51916365
10.46474880 10.38920600 5.57396295
9.72974520 11.94040080 5.99451600
10.71774930 12.38621680 8.92321350
10.75616700 8.19833280 7.79389770
10.47594390 8.65715020 9.48882495
11.92757130 9.23805900 8.64554700
14.56138950 11.44121940 6.15583560
13.56530160 10.27648420 5.25320190
13.63649010 10.20448640 7.02920625
12.94013670 13.51538620 7.84234380
12.99504300 13.23399520 4.51264050
6.57618690 11.12334900 9.50004660
5.98405260 10.74161280 7.16429160
4.69267230 7.11517200 10.30180665
5.77030440 9.03618240 11.40803835
8.00555280 6.80189620 8.21579505
5.63405700 6.16754200 8.14695795
7.45793310 7.96336540 5.71903365
5.80994070 7.69674840 5.62837125
3.64814940 10.46845420 10.42853070
2.97379290 9.39667440 9.32553090
17.19841230 7.09061320 3.96438360
18.84087300 6.55801320 4.35976980
18.45002580 5.20248780 7.16620965
15.28567050 7.96104360 6.28915185
15.82305120 7.73012640 7.97068125
15.35612520 6.32293760 6.99290370
15.19586400 3.39909780 3.96105165
15.19784460 4.94442100 3.08029605
14.86283790 4.91918820 4.82190705
17.84190210 2.93414640 5.76506550
17.79797280 3.85365440 2.30587980
20.28945000 8.94831220 8.12328300
20.58011760 9.51585360 5.76368055
18.53254740 12.94045160 9.07472235
18.86734170 10.63883280 9.90083790
16.95355980 12.20207620 6.24882780
18.95643360 13.59516320 6.40486920
18.28734930 11.06297480 4.03853835
19.73002020 11.90375820 4.12431255
21.58166520 11.35125300 9.78673350
21.44884770 12.87394260 9.11233920
--------------------------------------------------------------------------------------------------------
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 4253 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1616707E+04 (-0.4227495E+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 = 14261.19860493
-Hartree energ DENC = -19779.84699974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60412942
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02137752
eigenvalues EBANDS = -934.07707754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.70723174 eV
energy without entropy = 1616.72860926 energy(sigma->0) = 1616.71435758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320501E+04 (-0.1243362E+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 = 14261.19860493
-Hartree energ DENC = -19779.84699974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60412942
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05099769
eigenvalues EBANDS = -2254.65002883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.20665566 eV
energy without entropy = 296.15565797 energy(sigma->0) = 296.18965643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542449E+03 (-0.6506876E+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 = 14261.19860493
-Hartree energ DENC = -19779.84699974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60412942
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01582328
eigenvalues EBANDS = -2908.85973876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.03822869 eV
energy without entropy = -358.05405197 energy(sigma->0) = -358.04350311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7547508E+02 (-0.7517185E+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 = 14261.19860493
-Hartree energ DENC = -19779.84699974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60412942
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045308
eigenvalues EBANDS = -2984.34945192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51331205 eV
energy without entropy = -433.54376513 energy(sigma->0) = -433.52346308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711886E+01 (-0.1709009E+01)
number of electron 183.9999972 magnetization
augmentation part 8.2943211 magnetization
Broyden mixing:
rms(total) = 0.42656E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -19779.84699974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60412942
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03067818
eigenvalues EBANDS = -2986.06156277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22519780 eV
energy without entropy = -435.25587598 energy(sigma->0) = -435.23542386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608036E+02 (-0.1504545E+02)
number of electron 183.9999969 magnetization
augmentation part 6.3959861 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20816E+01
rms(prec ) = 0.21204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20206.79126220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95312129
PAW double counting = 10126.54132839 -9981.05879654
entropy T*S EENTRO = 0.04362209
eigenvalues EBANDS = -2533.27316240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14483884 eV
energy without entropy = -389.18846093 energy(sigma->0) = -389.15937953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3526823E+01 (-0.1241943E+01)
number of electron 183.9999969 magnetization
augmentation part 6.1023457 magnetization
Broyden mixing:
rms(total) = 0.10418E+01 rms(broyden)= 0.10416E+01
rms(prec ) = 0.10671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20347.04211516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17368400
PAW double counting = 15028.57060243 -14883.80715421
entropy T*S EENTRO = 0.04512766
eigenvalues EBANDS = -2396.99847088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61801563 eV
energy without entropy = -385.66314329 energy(sigma->0) = -385.63305818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1449551E+01 (-0.2521023E+00)
number of electron 183.9999970 magnetization
augmentation part 6.1976825 magnetization
Broyden mixing:
rms(total) = 0.43001E+00 rms(broyden)= 0.42994E+00
rms(prec ) = 0.44872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.2633 1.0730 1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20417.85726061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18826551
PAW double counting = 17254.15323593 -17109.60051463
entropy T*S EENTRO = 0.02439574
eigenvalues EBANDS = -2328.51689748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16846500 eV
energy without entropy = -384.19286075 energy(sigma->0) = -384.17659692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5731999E+00 (-0.7548134E-01)
number of electron 183.9999969 magnetization
augmentation part 6.1687762 magnetization
Broyden mixing:
rms(total) = 0.12113E+00 rms(broyden)= 0.12090E+00
rms(prec ) = 0.14219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3269
2.3006 1.0880 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20498.07563993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36717167
PAW double counting = 18920.01472433 -18775.76083667
entropy T*S EENTRO = 0.03430687
eigenvalues EBANDS = -2251.61530188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59526508 eV
energy without entropy = -383.62957195 energy(sigma->0) = -383.60670070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4780528E-01 (-0.5435633E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1595866 magnetization
Broyden mixing:
rms(total) = 0.78718E-01 rms(broyden)= 0.78549E-01
rms(prec ) = 0.95047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
2.2504 1.3606 1.0243 1.0243 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20515.00286672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87620923
PAW double counting = 19002.48626933 -18858.20263593
entropy T*S EENTRO = 0.02542715
eigenvalues EBANDS = -2235.17017339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54745980 eV
energy without entropy = -383.57288695 energy(sigma->0) = -383.55593551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2707811E-01 (-0.3183315E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1559153 magnetization
Broyden mixing:
rms(total) = 0.62228E-01 rms(broyden)= 0.62189E-01
rms(prec ) = 0.77086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
2.0424 2.0424 1.0929 1.0929 0.8366 0.8366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20528.18854652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14397798
PAW double counting = 18995.29377398 -18850.95599068
entropy T*S EENTRO = 0.03443990
eigenvalues EBANDS = -2222.28834687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52038168 eV
energy without entropy = -383.55482158 energy(sigma->0) = -383.53186165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2360995E-01 (-0.1333874E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1535636 magnetization
Broyden mixing:
rms(total) = 0.84885E-01 rms(broyden)= 0.84616E-01
rms(prec ) = 0.96023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
2.1787 1.8376 1.2053 1.2053 0.9642 0.7543 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20548.59709795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54031812
PAW double counting = 18986.41506268 -18842.01263564
entropy T*S EENTRO = 0.04216465
eigenvalues EBANDS = -2202.32489412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49677173 eV
energy without entropy = -383.53893638 energy(sigma->0) = -383.51082662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.9762775E-02 (-0.6835071E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1516760 magnetization
Broyden mixing:
rms(total) = 0.52192E-01 rms(broyden)= 0.51945E-01
rms(prec ) = 0.61381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
2.4845 2.4845 1.1401 1.1401 0.9607 0.5965 0.5965 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20553.19324836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63119805
PAW double counting = 18992.02141491 -18847.61120808
entropy T*S EENTRO = 0.03880334
eigenvalues EBANDS = -2197.81427936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48700896 eV
energy without entropy = -383.52581230 energy(sigma->0) = -383.49994341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2322197E-02 (-0.2101036E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1526455 magnetization
Broyden mixing:
rms(total) = 0.33563E-01 rms(broyden)= 0.33441E-01
rms(prec ) = 0.41909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
2.6191 2.6191 1.0989 1.0989 0.9443 0.9443 0.6993 0.6993 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20564.50341338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80537506
PAW double counting = 18968.53814713 -18824.08900463
entropy T*S EENTRO = 0.04045537
eigenvalues EBANDS = -2186.71655684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48468676 eV
energy without entropy = -383.52514213 energy(sigma->0) = -383.49817189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3522044E-02 (-0.7128745E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1507518 magnetization
Broyden mixing:
rms(total) = 0.29146E-01 rms(broyden)= 0.29134E-01
rms(prec ) = 0.35489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2972
3.2815 2.5421 1.2429 1.2429 1.0596 1.0596 1.0005 0.6316 0.6316 0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20571.73386393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90969575
PAW double counting = 18959.40317265 -18814.94652082
entropy T*S EENTRO = 0.03934877
eigenvalues EBANDS = -2179.60035176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48820881 eV
energy without entropy = -383.52755758 energy(sigma->0) = -383.50132506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1160532E-01 (-0.2122037E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1489232 magnetization
Broyden mixing:
rms(total) = 0.24530E-01 rms(broyden)= 0.24398E-01
rms(prec ) = 0.28964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
3.5087 2.5532 1.4669 1.4669 1.0288 1.0288 0.8389 0.8389 0.6216 0.6216
0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20582.78680057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03388053
PAW double counting = 18937.82519783 -18793.35646813
entropy T*S EENTRO = 0.04134722
eigenvalues EBANDS = -2168.69728153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49981413 eV
energy without entropy = -383.54116135 energy(sigma->0) = -383.51359653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9689721E-02 (-0.4553951E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1484729 magnetization
Broyden mixing:
rms(total) = 0.17427E-01 rms(broyden)= 0.17272E-01
rms(prec ) = 0.20553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3036
3.7483 2.4977 1.4752 1.4752 1.1588 1.1588 1.0453 0.8752 0.7191 0.7191
0.4918 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20587.57328245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06105292
PAW double counting = 18928.62708839 -18784.15645849
entropy T*S EENTRO = 0.03929370
eigenvalues EBANDS = -2163.94750844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50950385 eV
energy without entropy = -383.54879754 energy(sigma->0) = -383.52260175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9248667E-02 (-0.1800542E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1491210 magnetization
Broyden mixing:
rms(total) = 0.10469E-01 rms(broyden)= 0.10466E-01
rms(prec ) = 0.12756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
4.5630 2.4538 2.0895 1.4016 1.4016 1.0891 1.0891 0.9989 0.7430 0.7430
0.7848 0.5220 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20591.24740105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07918305
PAW double counting = 18927.62994157 -18783.15618255
entropy T*S EENTRO = 0.03959218
eigenvalues EBANDS = -2160.30419624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51875251 eV
energy without entropy = -383.55834469 energy(sigma->0) = -383.53194991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9246187E-02 (-0.1181231E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1488068 magnetization
Broyden mixing:
rms(total) = 0.47507E-02 rms(broyden)= 0.47184E-02
rms(prec ) = 0.60013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
5.5176 2.5135 2.3745 1.3737 1.2457 1.2457 1.0952 1.0952 0.7624 0.7624
0.8877 0.7384 0.5283 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20595.54936575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10481381
PAW double counting = 18926.59986835 -18782.12516920
entropy T*S EENTRO = 0.03998153
eigenvalues EBANDS = -2156.03843796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52799870 eV
energy without entropy = -383.56798023 energy(sigma->0) = -383.54132588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5183167E-02 (-0.3804525E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1487033 magnetization
Broyden mixing:
rms(total) = 0.31748E-02 rms(broyden)= 0.31680E-02
rms(prec ) = 0.40484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
6.1192 2.7043 2.5657 1.5821 1.5821 1.0924 1.0924 1.1910 1.0164 1.0164
0.7383 0.7383 0.7053 0.5285 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20597.19852520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10713592
PAW double counting = 18926.71957913 -18782.24414263
entropy T*S EENTRO = 0.04005231
eigenvalues EBANDS = -2154.39759194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53318187 eV
energy without entropy = -383.57323418 energy(sigma->0) = -383.54653264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5959715E-02 (-0.3680098E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1483777 magnetization
Broyden mixing:
rms(total) = 0.51412E-02 rms(broyden)= 0.51270E-02
rms(prec ) = 0.59388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5863
6.6865 3.3387 2.3664 1.7773 1.7773 1.0989 1.0989 1.2020 1.0456 1.0456
0.7544 0.7544 0.8295 0.8026 0.5245 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20598.11851001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10186779
PAW double counting = 18931.13818262 -18786.66327058
entropy T*S EENTRO = 0.03977717
eigenvalues EBANDS = -2153.47749910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53914158 eV
energy without entropy = -383.57891876 energy(sigma->0) = -383.55240064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3398989E-02 (-0.1700418E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1483459 magnetization
Broyden mixing:
rms(total) = 0.16516E-02 rms(broyden)= 0.16116E-02
rms(prec ) = 0.19319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6181
7.3050 3.4425 2.2990 2.0196 2.0196 1.1738 1.1738 1.2578 1.0443 1.0443
0.7563 0.7563 0.8496 0.8496 0.7130 0.5242 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20598.52974848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09556674
PAW double counting = 18933.22208753 -18788.74716921
entropy T*S EENTRO = 0.04008685
eigenvalues EBANDS = -2153.06367452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54254057 eV
energy without entropy = -383.58262742 energy(sigma->0) = -383.55590286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1518622E-02 (-0.9253447E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1484369 magnetization
Broyden mixing:
rms(total) = 0.11172E-02 rms(broyden)= 0.11157E-02
rms(prec ) = 0.13591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6034
7.5707 3.8556 2.1933 2.1933 1.4683 1.4683 1.1034 1.1034 1.0808 1.0808
0.9763 0.9763 0.7591 0.7591 0.7347 0.7347 0.5238 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20598.70932356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09293855
PAW double counting = 18933.29315138 -18788.81771499
entropy T*S EENTRO = 0.03999272
eigenvalues EBANDS = -2152.88341382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54405919 eV
energy without entropy = -383.58405191 energy(sigma->0) = -383.55739010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8417723E-03 (-0.3044591E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1484757 magnetization
Broyden mixing:
rms(total) = 0.11672E-02 rms(broyden)= 0.11622E-02
rms(prec ) = 0.13522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
7.9267 4.0545 2.4537 2.4537 1.6950 1.6950 1.1763 1.1763 0.2787 1.0319
1.0319 1.1066 0.9829 0.9829 0.7523 0.7523 0.5233 0.6907 0.6907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20598.73464227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09066508
PAW double counting = 18934.04322433 -18789.56773739
entropy T*S EENTRO = 0.04009263
eigenvalues EBANDS = -2152.85681387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54490097 eV
energy without entropy = -383.58499359 energy(sigma->0) = -383.55826518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6648159E-03 (-0.2932686E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1484592 magnetization
Broyden mixing:
rms(total) = 0.58727E-03 rms(broyden)= 0.58668E-03
rms(prec ) = 0.69740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6887
8.2179 4.6387 2.5790 2.5790 1.7792 1.7792 1.1306 1.1306 1.0532 1.0532
1.1504 1.0210 1.0210 0.2787 0.9466 0.7538 0.7538 0.5234 0.6929 0.6929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20598.76009284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08939850
PAW double counting = 18933.42312220 -18788.94740398
entropy T*S EENTRO = 0.04006086
eigenvalues EBANDS = -2152.83096105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54556578 eV
energy without entropy = -383.58562664 energy(sigma->0) = -383.55891940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3429513E-03 (-0.1263526E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1484124 magnetization
Broyden mixing:
rms(total) = 0.36686E-03 rms(broyden)= 0.36608E-03
rms(prec ) = 0.43052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7164
8.5530 5.0791 2.8175 2.5775 1.8131 1.8131 1.1209 1.1209 1.1750 1.1750
1.1186 1.0580 1.0580 0.2787 0.9376 0.9376 0.7537 0.7537 0.5234 0.6899
0.6899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20598.78316718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08936303
PAW double counting = 18933.39478549 -18788.91925124
entropy T*S EENTRO = 0.04004986
eigenvalues EBANDS = -2152.80799924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54590873 eV
energy without entropy = -383.58595860 energy(sigma->0) = -383.55925869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1604840E-03 (-0.7794799E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1483826 magnetization
Broyden mixing:
rms(total) = 0.18715E-03 rms(broyden)= 0.18630E-03
rms(prec ) = 0.23338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7014
8.5533 5.2797 2.9098 2.5988 1.8144 1.8144 1.1457 1.1457 1.1197 1.1197
0.2787 1.1833 1.0835 1.0835 1.0030 1.0030 0.7529 0.7529 0.8670 0.5234
0.6988 0.6988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20598.79715524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08935451
PAW double counting = 18933.10034274 -18788.62486531
entropy T*S EENTRO = 0.04005007
eigenvalues EBANDS = -2152.79410652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54606922 eV
energy without entropy = -383.58611929 energy(sigma->0) = -383.55941924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5917796E-04 (-0.2476505E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1483943 magnetization
Broyden mixing:
rms(total) = 0.22903E-03 rms(broyden)= 0.22871E-03
rms(prec ) = 0.26366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7381
8.6656 5.4632 2.7479 2.7479 2.0963 2.0963 1.5342 1.1467 1.1467 1.1784
1.1784 1.2670 0.2787 1.0557 1.0557 0.9862 0.9593 0.9593 0.7536 0.7536
0.5234 0.6906 0.6906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20598.79405865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08916970
PAW double counting = 18932.94273901 -18788.46723703
entropy T*S EENTRO = 0.04005558
eigenvalues EBANDS = -2152.79710753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54612840 eV
energy without entropy = -383.58618397 energy(sigma->0) = -383.55948026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.7492961E-04 (-0.2548152E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1484008 magnetization
Broyden mixing:
rms(total) = 0.12352E-03 rms(broyden)= 0.12319E-03
rms(prec ) = 0.14350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7738
8.8528 5.9286 3.6770 2.5542 2.5542 1.7694 1.7694 1.1386 1.1386 1.1404
1.1404 1.2823 0.2787 1.0954 1.0954 0.7536 0.7536 0.9361 0.9361 0.9345
0.9345 0.5234 0.6919 0.6919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20598.79881478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08913408
PAW double counting = 18932.87711115 -18788.40163572
entropy T*S EENTRO = 0.04004535
eigenvalues EBANDS = -2152.79235393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54620333 eV
energy without entropy = -383.58624867 energy(sigma->0) = -383.55955177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2460249E-04 (-0.1364027E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1484082 magnetization
Broyden mixing:
rms(total) = 0.14485E-03 rms(broyden)= 0.14447E-03
rms(prec ) = 0.16501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7345
8.8436 5.9576 3.6283 2.5549 2.5549 1.7108 1.7108 1.1381 1.1381 1.1123
1.1123 1.3316 1.1693 1.1693 0.2787 0.9408 0.9408 1.0079 0.7535 0.7535
0.5234 0.8250 0.8250 0.6914 0.6914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20598.80043966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08914140
PAW double counting = 18932.79581275 -18788.32032288
entropy T*S EENTRO = 0.04003709
eigenvalues EBANDS = -2152.79076716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54622793 eV
energy without entropy = -383.58626502 energy(sigma->0) = -383.55957363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5745143E-05 (-0.3536674E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1484082 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.19860493
-Hartree energ DENC = -20598.79984403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08917811
PAW double counting = 18932.86801001 -18788.39252396
entropy T*S EENTRO = 0.04004081
eigenvalues EBANDS = -2152.79140516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54623367 eV
energy without entropy = -383.58627449 energy(sigma->0) = -383.55958061
--------------------------------------------------------------------------------------------------------
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 -57.6097 2 -57.5295 3 -57.9200 4 -57.7010 5 -57.6276
6 -58.0350 7 -93.1777 8 -93.4806 9 -93.2752 10 -92.9953
11 -92.9496 12 -93.2393 13 -93.6003 14 -93.2778 15 -93.0164
16 -93.1433 17 -79.4771 18 -79.9112 19 -80.4099 20 -80.1714
21 -79.5551 22 -79.9159 23 -80.5132 24 -80.2884 25 -72.1569
26 -72.3434 27 -72.4854 28 -72.1392 29 -72.6144 30 -72.3801
31 -41.7151 32 -41.6362 33 -43.5290 34 -41.3401 35 -41.2869
36 -41.3723 37 -41.7091 38 -41.7261 39 -41.6790 40 -44.7632
41 -44.5944 42 -40.0347 43 -39.9353 44 -39.9962 45 -39.9950
46 -39.9094 47 -39.9855 48 -43.0579 49 -43.0755 50 -43.1797
51 -43.1976 52 -41.8277 53 -41.7305 54 -43.6308 55 -41.4503
56 -41.3880 57 -41.4645 58 -41.8208 59 -41.8716 60 -41.8038
61 -44.8238 62 -44.7244 63 -40.0409 64 -40.0070 65 -40.0761
66 -40.0454 67 -40.1049 68 -40.1209 69 -43.2850 70 -43.2539
71 -43.1334 72 -43.1500
E-fermi : -5.3328 XC(G=0): -1.0459 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0718 2.00000
2 -24.9234 2.00000
3 -24.5059 2.00000
4 -24.4199 2.00000
5 -24.2540 2.00000
6 -24.2047 2.00000
7 -23.7260 2.00000
8 -23.6806 2.00000
9 -20.7853 2.00000
10 -20.6703 2.00000
11 -20.5502 2.00000
12 -20.4876 2.00000
13 -19.7910 2.00000
14 -19.7174 2.00000
15 -17.3283 2.00000
16 -17.2195 2.00000
17 -16.8297 2.00000
18 -16.7362 2.00000
19 -16.4317 2.00000
20 -16.3544 2.00000
21 -13.7413 2.00000
22 -13.7340 2.00000
23 -13.4597 2.00000
24 -13.3376 2.00000
25 -12.9965 2.00000
26 -12.9612 2.00000
27 -12.5400 2.00000
28 -12.4215 2.00000
29 -12.4025 2.00000
30 -12.3276 2.00000
31 -11.8145 2.00000
32 -11.7534 2.00000
33 -11.6629 2.00000
34 -11.6002 2.00000
35 -11.5435 2.00000
36 -11.4719 2.00000
37 -10.7131 2.00000
38 -10.6265 2.00000
39 -10.3182 2.00000
40 -10.2220 2.00000
41 -10.0312 2.00000
42 -9.9821 2.00000
43 -9.8836 2.00000
44 -9.8043 2.00000
45 -9.7963 2.00000
46 -9.7722 2.00000
47 -9.7001 2.00000
48 -9.6193 2.00000
49 -9.5547 2.00000
50 -9.4965 2.00000
51 -9.3743 2.00000
52 -9.3283 2.00000
53 -9.2822 2.00000
54 -9.1761 2.00000
55 -9.1632 2.00000
56 -9.1092 2.00000
57 -8.8386 2.00000
58 -8.8069 2.00000
59 -8.7464 2.00000
60 -8.7080 2.00000
61 -8.6262 2.00000
62 -8.4838 2.00000
63 -8.3058 2.00000
64 -8.2547 2.00000
65 -8.2141 2.00000
66 -8.1447 2.00000
67 -8.0286 2.00000
68 -8.0194 2.00000
69 -7.8565 2.00000
70 -7.7900 2.00000
71 -7.7318 2.00000
72 -7.5552 2.00000
73 -7.4771 2.00000
74 -7.3859 2.00000
75 -7.3123 2.00000
76 -7.2465 2.00000
77 -7.2079 2.00000
78 -7.1149 2.00000
79 -7.0897 2.00000
80 -7.0122 2.00000
81 -6.8809 2.00000
82 -6.8422 2.00000
83 -6.7235 2.00000
84 -6.6668 2.00000
85 -6.2515 2.00000
86 -6.2463 2.00000
87 -6.0432 2.00001
88 -6.0322 2.00001
89 -5.7951 2.00516
90 -5.5602 2.06824
91 -5.5153 2.02692
92 -5.4673 1.89967
93 -0.9347 -0.00000
94 -0.7458 -0.00000
95 -0.5299 -0.00000
96 -0.4620 -0.00000
97 -0.2939 -0.00000
98 -0.2679 -0.00000
99 -0.1149 -0.00000
100 -0.0632 -0.00000
101 0.0313 0.00000
102 0.1941 0.00000
103 0.2239 0.00000
104 0.2432 0.00000
105 0.2935 0.00000
106 0.3482 0.00000
107 0.3923 0.00000
108 0.4303 0.00000
109 0.4651 0.00000
110 0.4754 0.00000
111 0.5222 0.00000
112 0.5847 0.00000
113 0.5988 0.00000
114 0.6613 0.00000
115 0.7046 0.00000
116 0.7149 0.00000
117 0.7419 0.00000
118 0.7712 0.00000
119 0.8004 0.00000
120 0.8227 0.00000
121 0.8475 0.00000
122 0.8730 0.00000
123 0.9171 0.00000
124 0.9200 0.00000
125 0.9916 0.00000
126 1.0156 0.00000
127 1.0587 0.00000
128 1.0637 0.00000
129 1.0876 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
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.082 1.333 -0.014 0.156 0.084 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.600 -0.006 0.005 0.128 0.002
-0.116 0.084 0.003 -0.006 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 2997.80388 5398.46772 5864.91458 961.34080 1028.54868 -824.92032
Hartree 5088.23683 7419.78062 8090.77909 728.13321 866.38273 -786.26872
E(xc) -724.01565 -723.55874 -724.01745 0.72147 0.40540 0.00904
Local -10067.10313-14780.35124-15960.19744 -1647.05037 -1882.05869 1623.81486
n-local -63.37350 -63.58536 -66.51336 0.27755 0.52084 1.15586
augment 10.07510 9.30827 11.93466 -2.13433 -0.59458 -0.50264
Kinetic 2734.06486 2716.04326 2758.86440 -41.22306 -13.08214 -13.18072
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5488727 -11.1327128 -11.4727750 0.0652638 0.1222453 0.1073575
in kB -2.0559269 -1.9818422 -2.0423800 0.0116182 0.0217621 0.0191118
external PRESSURE = -2.0267164 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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-.208E+02 0.125E+03 -.139E+02 0.216E+02 -.134E+03 0.138E+02 -.775E+00 0.825E+01 0.904E-01 -.131E-05 0.195E-04 0.484E-04
0.167E+02 0.293E+02 0.111E+03 -.199E+02 -.301E+02 -.118E+03 0.317E+01 0.806E+00 0.763E+01 -.250E-04 0.197E-04 -.203E-04
-.553E+02 0.218E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 0.298E-06 0.494E-04 0.300E-05
-.680E+02 0.237E+01 0.333E+02 0.700E+02 -.239E+01 -.357E+02 -.197E+01 0.217E-01 0.237E+01 -.151E-04 0.402E-04 0.467E-04
0.119E+02 -.501E+02 -.262E+02 -.136E+02 0.526E+02 0.264E+02 0.168E+01 -.254E+01 -.273E+00 0.557E-04 -.614E-04 -.812E-05
0.277E+01 0.149E+02 -.514E+02 -.380E+01 -.171E+02 0.534E+02 0.103E+01 0.219E+01 -.195E+01 0.341E-04 0.494E-04 -.353E-04
0.264E+02 -.304E+02 0.114E+01 -.295E+02 0.304E+02 -.901E+00 0.301E+01 0.243E-01 -.237E+00 0.375E-04 -.319E-05 -.339E-05
-.226E+02 -.633E+02 0.676E+00 0.236E+02 0.661E+02 -.146E+00 -.103E+01 -.285E+01 -.537E+00 -.121E-04 -.739E-04 0.114E-04
0.206E+02 0.342E+02 0.650E+02 -.241E+02 -.395E+02 -.682E+02 0.349E+01 0.534E+01 0.321E+01 -.107E-04 0.432E-04 0.435E-04
-.880E+02 -.237E+02 0.529E+02 0.945E+02 0.243E+02 -.554E+02 -.659E+01 -.559E+00 0.259E+01 -.685E-04 -.611E-05 0.678E-04
-.775E+02 0.423E+02 -.379E+02 0.821E+02 -.477E+02 0.400E+02 -.453E+01 0.528E+01 -.202E+01 -.215E-03 0.167E-03 -.103E-03
-.665E+02 -.726E+02 0.139E+02 0.702E+02 0.784E+02 -.167E+02 -.359E+01 -.563E+01 0.281E+01 -.186E-03 -.227E-03 0.728E-04
-----------------------------------------------------------------------------------------------
-.428E+02 0.225E+02 0.925E+02 0.853E-13 -.441E-12 -.533E-13 0.428E+02 -.224E+02 -.925E+02 0.421E-02 0.225E-02 0.382E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47764 11.19749 6.32457 0.002874 -0.004994 -0.000969
10.85617 9.01818 8.52134 -0.002076 0.000468 -0.001541
13.60732 10.88863 6.16773 0.006752 -0.001519 -0.005278
17.78099 6.45536 4.65361 0.005150 0.007953 -0.002395
15.85983 7.30121 6.95758 0.001251 0.005737 -0.004263
15.47525 4.46128 4.03077 0.003761 0.001070 0.003908
9.90562 10.53670 7.99008 -0.031517 -0.009221 0.000841
12.13343 12.04039 6.26047 0.017176 0.000693 0.007606
6.74797 10.20939 8.33024 -0.040662 0.001444 0.006471
5.07893 8.54981 10.17971 -0.001588 -0.004522 -0.007162
6.62815 7.23504 7.84137 -0.009442 0.014291 0.007656
17.63794 7.12681 6.40784 -0.016361 -0.030517 0.016049
17.30194 4.67422 4.38510 0.008440 -0.017927 -0.001751
19.62901 9.52462 6.91308 0.003037 -0.038638 0.020936
19.35791 11.69814 8.97410 0.040091 0.020351 0.068528
18.44394 12.21821 6.13572 0.021076 0.015284 0.012924
10.00439 11.74253 9.11880 0.014953 0.013020 -0.001258
8.31703 10.09888 7.87083 0.076955 0.007272 -0.011476
12.18419 12.92697 7.68759 0.004493 0.002942 0.009523
12.14443 13.06109 4.94554 0.009381 0.010171 -0.000521
18.49634 6.14498 7.42917 -0.007197 0.013816 -0.008239
18.31680 8.62721 6.48343 0.022091 0.034115 0.000276
17.76168 3.90107 5.79882 0.002023 0.004679 -0.002741
18.19374 3.93336 3.18696 -0.002743 0.004576 0.009762
6.16010 8.63513 8.80180 -0.004291 -0.002827 0.001418
6.66421 7.48516 6.13844 0.007076 0.002662 -0.001179
3.65327 9.51635 10.07244 0.011241 0.004628 0.011113
19.16397 11.14474 7.31927 -0.021168 0.013038 -0.044388
18.77809 11.83545 4.48870 0.110001 -0.096905 -0.116636
20.94382 12.09383 9.51916 -0.177474 -0.023448 0.022945
10.46475 10.38921 5.57396 -0.001086 -0.006791 -0.004464
9.72975 11.94040 5.99452 -0.011296 0.000591 -0.001834
10.71775 12.38622 8.92321 -0.016536 -0.018506 0.000671
10.75617 8.19833 7.79390 0.000777 -0.004928 0.001030
10.47594 8.65715 9.48882 0.001040 -0.003069 0.003885
11.92757 9.23806 8.64555 -0.005393 0.000260 -0.001237
14.56139 11.44122 6.15584 -0.011680 -0.003503 0.003074
13.56530 10.27648 5.25320 0.003921 -0.000331 0.003143
13.63649 10.20449 7.02921 -0.002716 0.008348 -0.006242
12.94014 13.51539 7.84234 -0.012442 -0.005505 -0.005841
12.99504 13.23400 4.51264 -0.014722 -0.003954 0.003448
6.57619 11.12335 9.50005 -0.002507 -0.001364 -0.000895
5.98405 10.74161 7.16429 -0.005139 0.001019 -0.002732
4.69267 7.11517 10.30181 0.002206 0.005926 0.004208
5.77030 9.03618 11.40804 0.003656 0.005119 0.003545
8.00555 6.80190 8.21580 0.005737 -0.004232 -0.004142
5.63406 6.16754 8.14696 -0.002205 -0.005481 -0.001814
7.45793 7.96337 5.71903 -0.001425 0.002715 -0.004096
5.80994 7.69675 5.62837 -0.007176 0.006544 -0.007314
3.64815 10.46845 10.42853 0.000003 -0.001904 -0.005495
2.97379 9.39667 9.32553 -0.001120 0.003230 0.000639
17.19841 7.09061 3.96438 0.000604 0.001479 -0.000790
18.84087 6.55801 4.35977 -0.001210 -0.001364 -0.000883
18.45003 5.20249 7.16621 0.000712 -0.003080 -0.002532
15.28567 7.96104 6.28915 0.001532 0.000471 0.003786
15.82305 7.73013 7.97068 -0.001214 -0.000995 -0.005065
15.35613 6.32294 6.99290 -0.000329 0.003615 -0.004493
15.19586 3.39910 3.96105 0.003437 -0.006434 0.002892
15.19784 4.94442 3.08030 -0.004499 -0.000518 -0.000414
14.86284 4.91919 4.82191 -0.002856 -0.001636 0.006254
17.84190 2.93415 5.76507 0.007574 0.003751 -0.003364
17.79797 3.85365 2.30588 -0.000116 0.001840 -0.004324
20.28945 8.94831 8.12328 -0.004426 0.006534 -0.014641
20.58012 9.51585 5.76368 0.003057 0.001870 -0.012042
18.53255 12.94045 9.07472 0.007590 -0.012550 -0.013979
18.86734 10.63883 9.90084 0.002214 -0.002667 -0.015443
16.95356 12.20208 6.24883 -0.021106 0.003834 0.006034
18.95643 13.59516 6.40487 -0.006074 -0.013693 -0.006490
18.28735 11.06297 4.03854 0.026963 0.081118 0.042889
19.73002 11.90376 4.12431 -0.140511 -0.004900 0.069541
21.58167 11.35125 9.78673 0.076797 -0.074917 0.027554
21.44885 12.87394 9.11234 0.076666 0.096367 -0.042184
-----------------------------------------------------------------------------------
total drift: 0.002489 0.023767 -0.000975
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5462336734 eV
energy without entropy= -383.5862744881 energy(sigma->0) = -383.55958061
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.671 1.504 0.017 2.192
4 0.672 1.492 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.672 0.959 0.317 1.948
9 0.675 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.238 1.897
16 0.679 0.979 0.238 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.238 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.231 0.014 3.208
30 0.963 2.239 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
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 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 309.984
User time (sec): 305.270
System time (sec): 4.714
Elapsed time (sec): 310.217
Maximum memory used (kb): 2889732.
Average memory used (kb): N/A
Minor page faults: 239715
Major page faults: 0
Voluntary context switches: 4513