./iterations/neb0_image09_iter9_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:07:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.292- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.637 0.641 0.472- 53 1.09 52 1.10 12 1.82 13 1.85
5 0.549 0.588 0.485- 55 1.10 56 1.11 57 1.12 12 1.77
6 0.586 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.278 0.488 0.299- 17 1.65 18 1.66 2 1.87 1 1.89
8 0.177 0.534 0.259- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.369 0.537 0.374- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.455 0.468 0.371- 45 1.44 44 1.50 25 1.69 27 1.80
11 0.384 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.74
12 0.600 0.578 0.426- 22 1.63 21 1.67 5 1.77 4 1.82
13 0.634 0.727 0.428- 24 1.66 23 1.68 4 1.85 6 1.88
14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.562 0.322 0.350- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.557 0.369 0.545- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.290 0.521 0.201- 33 0.98 7 1.65
18 0.318 0.509 0.370- 9 1.65 7 1.66
19 0.202 0.560 0.165- 40 0.97 8 1.67
20 0.142 0.595 0.286- 41 0.97 8 1.67
21 0.594 0.585 0.316- 54 0.99 12 1.67
22 0.616 0.502 0.448- 12 1.63 14 1.65
23 0.630 0.716 0.317- 61 0.97 13 1.68
24 0.681 0.769 0.443- 62 0.97 13 1.66
25 0.404 0.474 0.417- 10 1.69 11 1.74 9 1.75
26 0.355 0.458 0.584- 48 1.02 49 1.02 11 1.72
27 0.468 0.556 0.364- 51 1.02 50 1.06 10 1.80
28 0.582 0.372 0.439- 14 1.73 16 1.76 15 1.76
29 0.592 0.387 0.632- 69 1.02 70 1.02 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.72
31 0.212 0.497 0.399- 1 1.10
32 0.232 0.576 0.365- 1 1.10
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.357- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.192- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.114 0.582 0.312- 20 0.97
42 0.386 0.557 0.285- 9 1.49
43 0.368 0.596 0.436- 9 1.49
44 0.482 0.422 0.427- 10 1.50
45 0.461 0.454 0.277- 10 1.44
46 0.352 0.371 0.459- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.574- 26 1.02
49 0.371 0.489 0.628- 26 1.02
50 0.500 0.567 0.336- 27 1.06
51 0.474 0.576 0.425- 27 1.02
52 0.632 0.642 0.545- 4 1.10
53 0.671 0.622 0.460- 4 1.09
54 0.607 0.627 0.293- 21 0.99
55 0.542 0.574 0.555- 5 1.10
56 0.534 0.542 0.455- 5 1.11
57 0.527 0.631 0.465- 5 1.12
58 0.586 0.828 0.443- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.638 0.754 0.279- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.639 0.419 0.324- 14 1.50
64 0.666 0.404 0.476- 14 1.49
65 0.520 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.647- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.354- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.223916120 0.525284570 0.340359460
0.275920850 0.395109460 0.291527330
0.145696440 0.454016710 0.241613800
0.637025160 0.640817240 0.471962290
0.548735270 0.587686200 0.484943490
0.586318470 0.777689310 0.472147280
0.277899680 0.488310790 0.298608790
0.177249440 0.533738580 0.259338070
0.369394230 0.537309290 0.374429440
0.454801360 0.468412920 0.370756430
0.383586930 0.420406360 0.499320180
0.599617490 0.577747030 0.426345840
0.634026490 0.727092510 0.427546930
0.627057410 0.423914120 0.420750220
0.562327330 0.322374150 0.350452250
0.557005820 0.368549740 0.545195790
0.290456330 0.521304420 0.200740830
0.317885020 0.508764430 0.369596510
0.201761390 0.559711170 0.165176580
0.141904620 0.594774650 0.286321890
0.593604340 0.584926300 0.315898640
0.616352380 0.502251140 0.448342170
0.629623830 0.716310170 0.316851330
0.681426390 0.768649070 0.443071290
0.403568220 0.474320580 0.417183540
0.354631240 0.458122100 0.584243000
0.468172710 0.556243800 0.363739450
0.581824240 0.371983440 0.439232030
0.592367890 0.387325190 0.632014740
0.597217240 0.259993240 0.313014040
0.212345000 0.496631460 0.398824830
0.231801730 0.576081770 0.364535560
0.264938410 0.541473520 0.169979790
0.270767490 0.372091270 0.357347220
0.307636000 0.376027320 0.264808460
0.249142490 0.377976580 0.246869150
0.119186130 0.460228250 0.191565570
0.130175890 0.436280780 0.303841350
0.168119150 0.414215640 0.218027010
0.183236870 0.582689970 0.121883040
0.113510980 0.582476130 0.312427830
0.385595830 0.557438500 0.284803250
0.368230710 0.596220920 0.435612920
0.482305540 0.422066070 0.426922900
0.460746880 0.454469950 0.277442600
0.352215140 0.371147020 0.458935130
0.423210280 0.386061150 0.538276660
0.322947550 0.474607490 0.573543520
0.370541110 0.488543870 0.628490200
0.500069240 0.566585500 0.336346220
0.473553490 0.576177690 0.425083190
0.632045240 0.641983700 0.544903880
0.670744980 0.622074640 0.459796640
0.606644920 0.627297320 0.293114930
0.541564330 0.573588320 0.554623740
0.533805630 0.542331080 0.455038480
0.527375810 0.631252130 0.464578580
0.585544370 0.828134340 0.442727640
0.588355580 0.783186400 0.545100710
0.554227100 0.753552390 0.456996490
0.637612990 0.753871040 0.278964370
0.681846290 0.803656240 0.487720800
0.638601320 0.419068050 0.323965390
0.666260040 0.403787630 0.475610280
0.520445610 0.290700770 0.383231810
0.554006150 0.365619140 0.270900740
0.520216110 0.417923150 0.552772060
0.539846080 0.299121990 0.557229340
0.598857770 0.436065500 0.647445120
0.619535720 0.358111820 0.645747390
0.621789090 0.271087100 0.268842620
0.606702460 0.222260660 0.354207050
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)
0.22391612 0.52528457 0.34035946
0.27592085 0.39510946 0.29152733
0.14569644 0.45401671 0.24161380
0.63702516 0.64081724 0.47196229
0.54873527 0.58768620 0.48494349
0.58631847 0.77768931 0.47214728
0.27789968 0.48831079 0.29860879
0.17724944 0.53373858 0.25933807
0.36939423 0.53730929 0.37442944
0.45480136 0.46841292 0.37075643
0.38358693 0.42040636 0.49932018
0.59961749 0.57774703 0.42634584
0.63402649 0.72709251 0.42754693
0.62705741 0.42391412 0.42075022
0.56232733 0.32237415 0.35045225
0.55700582 0.36854974 0.54519579
0.29045633 0.52130442 0.20074083
0.31788502 0.50876443 0.36959651
0.20176139 0.55971117 0.16517658
0.14190462 0.59477465 0.28632189
0.59360434 0.58492630 0.31589864
0.61635238 0.50225114 0.44834217
0.62962383 0.71631017 0.31685133
0.68142639 0.76864907 0.44307129
0.40356822 0.47432058 0.41718354
0.35463124 0.45812210 0.58424300
0.46817271 0.55624380 0.36373945
0.58182424 0.37198344 0.43923203
0.59236789 0.38732519 0.63201474
0.59721724 0.25999324 0.31301404
0.21234500 0.49663146 0.39882483
0.23180173 0.57608177 0.36453556
0.26493841 0.54147352 0.16997979
0.27076749 0.37209127 0.35734722
0.30763600 0.37602732 0.26480846
0.24914249 0.37797658 0.24686915
0.11918613 0.46022825 0.19156557
0.13017589 0.43628078 0.30384135
0.16811915 0.41421564 0.21802701
0.18323687 0.58268997 0.12188304
0.11351098 0.58247613 0.31242783
0.38559583 0.55743850 0.28480325
0.36823071 0.59622092 0.43561292
0.48230554 0.42206607 0.42692290
0.46074688 0.45446995 0.27744260
0.35221514 0.37114702 0.45893513
0.42321028 0.38606115 0.53827666
0.32294755 0.47460749 0.57354352
0.37054111 0.48854387 0.62849020
0.50006924 0.56658550 0.33634622
0.47355349 0.57617769 0.42508319
0.63204524 0.64198370 0.54490388
0.67074498 0.62207464 0.45979664
0.60664492 0.62729732 0.29311493
0.54156433 0.57358832 0.55462374
0.53380563 0.54233108 0.45503848
0.52737581 0.63125213 0.46457858
0.58554437 0.82813434 0.44272764
0.58835558 0.78318640 0.54510071
0.55422710 0.75355239 0.45699649
0.63761299 0.75387104 0.27896437
0.68184629 0.80365624 0.48772080
0.63860132 0.41906805 0.32396539
0.66626004 0.40378763 0.47561028
0.52044561 0.29070077 0.38323181
0.55400615 0.36561914 0.27090074
0.52021611 0.41792315 0.55277206
0.53984608 0.29912199 0.55722934
0.59885777 0.43606550 0.64744512
0.61953572 0.35811182 0.64574739
0.62178909 0.27108710 0.26884262
0.60670246 0.22226066 0.35420705
position of ions in cartesian coordinates (Angst):
6.71748360 10.50569140 5.10539190
8.27762550 7.90218920 4.37290995
4.37089320 9.08033420 3.62420700
19.11075480 12.81634480 7.07943435
16.46205810 11.75372400 7.27415235
17.58955410 15.55378620 7.08220920
8.33699040 9.76621580 4.47913185
5.31748320 10.67477160 3.89007105
11.08182690 10.74618580 5.61644160
13.64404080 9.36825840 5.56134645
11.50760790 8.40812720 7.48980270
17.98852470 11.55494060 6.39518760
19.02079470 14.54185020 6.41320395
18.81172230 8.47828240 6.31125330
16.86981990 6.44748300 5.25678375
16.71017460 7.37099480 8.17793685
8.71368990 10.42608840 3.01111245
9.53655060 10.17528860 5.54394765
6.05284170 11.19422340 2.47764870
4.25713860 11.89549300 4.29482835
17.80813020 11.69852600 4.73847960
18.49057140 10.04502280 6.72513255
18.88871490 14.32620340 4.75276995
20.44279170 15.37298140 6.64606935
12.10704660 9.48641160 6.25775310
10.63893720 9.16244200 8.76364500
14.04518130 11.12487600 5.45609175
17.45472720 7.43966880 6.58848045
17.77103670 7.74650380 9.48022110
17.91651720 5.19986480 4.69521060
6.37035000 9.93262920 5.98237245
6.95405190 11.52163540 5.46803340
7.94815230 10.82947040 2.54969685
8.12302470 7.44182540 5.36020830
9.22908000 7.52054640 3.97212690
7.47427470 7.55953160 3.70303725
3.57558390 9.20456500 2.87348355
3.90527670 8.72561560 4.55762025
5.04357450 8.28431280 3.27040515
5.49710610 11.65379940 1.82824560
3.40532940 11.64952260 4.68641745
11.56787490 11.14877000 4.27204875
11.04692130 11.92441840 6.53419380
14.46916620 8.44132140 6.40384350
13.82240640 9.08939900 4.16163900
10.56645420 7.42294040 6.88402695
12.69630840 7.72122300 8.07414990
9.68842650 9.49214980 8.60315280
11.11623330 9.77087740 9.42735300
15.00207720 11.33171000 5.04519330
14.20660470 11.52355380 6.37624785
18.96135720 12.83967400 8.17355820
20.12234940 12.44149280 6.89694960
18.19934760 12.54594640 4.39672395
16.24692990 11.47176640 8.31935610
16.01416890 10.84662160 6.82557720
15.82127430 12.62504260 6.96867870
17.56633110 16.56268680 6.64091460
17.65066740 15.66372800 8.17651065
16.62681300 15.07104780 6.85494735
19.12838970 15.07742080 4.18446555
20.45538870 16.07312480 7.31581200
19.15803960 8.38136100 4.85948085
19.98780120 8.07575260 7.13415420
15.61336830 5.81401540 5.74847715
16.62018450 7.31238280 4.06351110
15.60648330 8.35846300 8.29158090
16.19538240 5.98243980 8.35844010
17.96573310 8.72131000 9.71167680
18.58607160 7.16223640 9.68621085
18.65367270 5.42174200 4.03263930
18.20107380 4.44521320 5.31310575
--------------------------------------------------------------------------------------------------------
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 563053. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8021. 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 2416
Maximum index for augmentation-charges 1421 (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) : 0.1452831E+04 (-0.4427247E+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 = 15606.29858400
-Hartree energ DENC = -21118.92579200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.82974611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00830231
eigenvalues EBANDS = -1105.22947777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.83131482 eV
energy without entropy = 1452.82301252 energy(sigma->0) = 1452.82854739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221171E+04 (-0.1145061E+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 = 15606.29858400
-Hartree energ DENC = -21118.92579200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.82974611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06215773
eigenvalues EBANDS = -2326.45383624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.66081178 eV
energy without entropy = 231.59865405 energy(sigma->0) = 231.64009254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5909727E+03 (-0.5875620E+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 = 15606.29858400
-Hartree energ DENC = -21118.92579200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.82974611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02572577
eigenvalues EBANDS = -2917.39011993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.31190386 eV
energy without entropy = -359.33762964 energy(sigma->0) = -359.32047912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7264458E+02 (-0.7234697E+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 = 15606.29858400
-Hartree energ DENC = -21118.92579200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.82974611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03440048
eigenvalues EBANDS = -2990.04337522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.95648445 eV
energy without entropy = -431.99088493 energy(sigma->0) = -431.96795128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1656536E+01 (-0.1653460E+01)
number of electron 183.9999924 magnetization
augmentation part 8.2524251 magnetization
Broyden mixing:
rms(total) = 0.42742E+01 rms(broyden)= 0.42718E+01
rms(prec ) = 0.44335E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21118.92579200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.82974611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03485769
eigenvalues EBANDS = -2991.70036876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.61302078 eV
energy without entropy = -433.64787846 energy(sigma->0) = -433.62464001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4574507E+02 (-0.1469994E+02)
number of electron 183.9999948 magnetization
augmentation part 6.3593724 magnetization
Broyden mixing:
rms(total) = 0.20894E+01 rms(broyden)= 0.20886E+01
rms(prec ) = 0.21274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21546.60741755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.95960867
PAW double counting = 10180.97249269 -10035.47881732
entropy T*S EENTRO = 0.04321481
eigenvalues EBANDS = -2538.29731669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.86794579 eV
energy without entropy = -387.91116059 energy(sigma->0) = -387.88235072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3461606E+01 (-0.1313584E+01)
number of electron 183.9999951 magnetization
augmentation part 6.0771877 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21689.59412512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.06805388
PAW double counting = 15161.80833649 -15017.03759286
entropy T*S EENTRO = 0.02396789
eigenvalues EBANDS = -2399.21526942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.40633954 eV
energy without entropy = -384.43030743 energy(sigma->0) = -384.41432884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1453185E+01 (-0.2068431E+00)
number of electron 183.9999949 magnetization
augmentation part 6.1677895 magnetization
Broyden mixing:
rms(total) = 0.43390E+00 rms(broyden)= 0.43384E+00
rms(prec ) = 0.45363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
2.2491 1.0697 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21764.50925733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.05217184
PAW double counting = 17446.94649574 -17302.39823874
entropy T*S EENTRO = 0.05063842
eigenvalues EBANDS = -2326.63525445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95315492 eV
energy without entropy = -383.00379334 energy(sigma->0) = -382.97003440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5309522E+00 (-0.8562782E-01)
number of electron 183.9999950 magnetization
augmentation part 6.1476223 magnetization
Broyden mixing:
rms(total) = 0.11812E+00 rms(broyden)= 0.11800E+00
rms(prec ) = 0.13746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
2.3120 1.0431 1.0431 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21847.20215050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04039206
PAW double counting = 19122.69893854 -18978.44365368
entropy T*S EENTRO = 0.02714276
eigenvalues EBANDS = -2247.08316148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42220270 eV
energy without entropy = -382.44934546 energy(sigma->0) = -382.43125029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6071152E-01 (-0.3386293E-01)
number of electron 183.9999950 magnetization
augmentation part 6.1314202 magnetization
Broyden mixing:
rms(total) = 0.10433E+00 rms(broyden)= 0.10414E+00
rms(prec ) = 0.12163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
2.3126 1.1277 0.9506 0.7338 0.7338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21867.88231342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65432491
PAW double counting = 19242.61914261 -19098.35003799
entropy T*S EENTRO = 0.03235534
eigenvalues EBANDS = -2226.97525224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.36149119 eV
energy without entropy = -382.39384653 energy(sigma->0) = -382.37227630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2844683E-01 (-0.1894028E-01)
number of electron 183.9999950 magnetization
augmentation part 6.1331002 magnetization
Broyden mixing:
rms(total) = 0.94303E-01 rms(broyden)= 0.94096E-01
rms(prec ) = 0.10960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
2.2251 1.4607 1.1386 1.1386 0.9178 0.3355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21875.73039583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79373264
PAW double counting = 19249.03131540 -19104.73621029
entropy T*S EENTRO = 0.04467099
eigenvalues EBANDS = -2219.27644688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33304436 eV
energy without entropy = -382.37771535 energy(sigma->0) = -382.34793469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2172701E-01 (-0.7946974E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1309726 magnetization
Broyden mixing:
rms(total) = 0.12257E+00 rms(broyden)= 0.12230E+00
rms(prec ) = 0.13806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
2.0313 1.9251 1.1025 1.1025 0.7442 0.4784 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21893.23312097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05482552
PAW double counting = 19224.14135186 -19079.77858771
entropy T*S EENTRO = 0.05519988
eigenvalues EBANDS = -2202.09127553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31131735 eV
energy without entropy = -382.36651723 energy(sigma->0) = -382.32971731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2643502E-01 (-0.7572864E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1312856 magnetization
Broyden mixing:
rms(total) = 0.49138E-01 rms(broyden)= 0.48854E-01
rms(prec ) = 0.62055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
2.2556 2.2556 1.1133 1.1133 0.7966 0.7966 0.3448 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21900.25111287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16927202
PAW double counting = 19216.88696126 -19072.50732088
entropy T*S EENTRO = 0.05042759
eigenvalues EBANDS = -2195.17339905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28488233 eV
energy without entropy = -382.33530992 energy(sigma->0) = -382.30169153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6039902E-02 (-0.3426897E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1273621 magnetization
Broyden mixing:
rms(total) = 0.59543E-01 rms(broyden)= 0.59447E-01
rms(prec ) = 0.69805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0953
2.3558 2.3558 1.0639 1.0639 0.9352 0.9352 0.4884 0.3294 0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21914.14103918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40718999
PAW double counting = 19216.31306131 -19071.91062866
entropy T*S EENTRO = 0.04995196
eigenvalues EBANDS = -2181.53766744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27884243 eV
energy without entropy = -382.32879439 energy(sigma->0) = -382.29549308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3726832E-02 (-0.1709681E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1264955 magnetization
Broyden mixing:
rms(total) = 0.29228E-01 rms(broyden)= 0.28979E-01
rms(prec ) = 0.39145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
2.6480 2.6480 1.1241 1.1241 0.9114 0.9114 0.8911 0.4047 0.3301 0.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21921.41829228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51122114
PAW double counting = 19209.53637240 -19065.12391079
entropy T*S EENTRO = 0.05083859
eigenvalues EBANDS = -2174.37163426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27511560 eV
energy without entropy = -382.32595419 energy(sigma->0) = -382.29206180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1164407E-02 (-0.6119861E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1250891 magnetization
Broyden mixing:
rms(total) = 0.19373E-01 rms(broyden)= 0.19317E-01
rms(prec ) = 0.26475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
3.1262 2.5293 1.1970 1.1970 0.9721 0.9721 1.0432 0.7879 0.4048 0.3284
0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21933.99505508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66648624
PAW double counting = 19192.23335479 -19047.80057351
entropy T*S EENTRO = 0.04945808
eigenvalues EBANDS = -2161.97024012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27628001 eV
energy without entropy = -382.32573809 energy(sigma->0) = -382.29276603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7845830E-02 (-0.5303856E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1244864 magnetization
Broyden mixing:
rms(total) = 0.18632E-01 rms(broyden)= 0.18617E-01
rms(prec ) = 0.23181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
3.8730 2.4987 1.4803 1.4803 1.0560 1.0560 0.9177 0.9177 0.7222 0.4217
0.3279 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21943.91451539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76063789
PAW double counting = 19177.58709077 -19033.14611525
entropy T*S EENTRO = 0.04934017
eigenvalues EBANDS = -2152.16085362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28412584 eV
energy without entropy = -382.33346600 energy(sigma->0) = -382.30057256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1114135E-01 (-0.3838638E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1244189 magnetization
Broyden mixing:
rms(total) = 0.89837E-02 rms(broyden)= 0.89030E-02
rms(prec ) = 0.11598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
4.6013 2.4625 2.1616 1.2316 1.1107 1.1107 0.9707 0.9707 0.8597 0.7260
0.4236 0.3278 0.3278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21953.69360501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82167174
PAW double counting = 19161.33282022 -19016.88451625
entropy T*S EENTRO = 0.04991103
eigenvalues EBANDS = -2142.46183851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29526719 eV
energy without entropy = -382.34517821 energy(sigma->0) = -382.31190419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9129135E-02 (-0.2098807E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1244997 magnetization
Broyden mixing:
rms(total) = 0.75791E-02 rms(broyden)= 0.75741E-02
rms(prec ) = 0.89432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
5.1393 2.3920 2.3920 1.2718 1.2718 1.0469 1.0469 0.9665 0.8271 0.8271
0.7147 0.4229 0.3279 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21958.49471350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84451348
PAW double counting = 19160.82337687 -19016.37483894
entropy T*S EENTRO = 0.04987969
eigenvalues EBANDS = -2137.69290352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30439632 eV
energy without entropy = -382.35427601 energy(sigma->0) = -382.32102288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5497341E-02 (-0.5169024E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1239578 magnetization
Broyden mixing:
rms(total) = 0.69265E-02 rms(broyden)= 0.69225E-02
rms(prec ) = 0.79528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
5.5684 2.5693 2.5693 1.3970 1.3970 0.9356 0.9356 1.1114 0.9484 0.9484
0.8117 0.8117 0.4225 0.3279 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21960.27347312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84965261
PAW double counting = 19164.74119080 -19020.29303661
entropy T*S EENTRO = 0.04978706
eigenvalues EBANDS = -2135.92430400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30989366 eV
energy without entropy = -382.35968073 energy(sigma->0) = -382.32648935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5324889E-02 (-0.2758012E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1240105 magnetization
Broyden mixing:
rms(total) = 0.29950E-02 rms(broyden)= 0.29837E-02
rms(prec ) = 0.37711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
6.4252 2.9382 2.3674 1.3270 1.3270 1.3045 1.0581 1.0581 0.9811 0.9811
0.8781 0.8781 0.7241 0.4228 0.3279 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21961.51788676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84464651
PAW double counting = 19169.85559654 -19025.40683831
entropy T*S EENTRO = 0.04961355
eigenvalues EBANDS = -2134.68063968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31521855 eV
energy without entropy = -382.36483210 energy(sigma->0) = -382.33175640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4255654E-02 (-0.2370092E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1240235 magnetization
Broyden mixing:
rms(total) = 0.19236E-02 rms(broyden)= 0.19149E-02
rms(prec ) = 0.24343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
7.0067 3.4860 2.3004 2.3004 1.2313 1.2313 1.1383 1.1383 0.9953 0.9953
0.8609 0.8609 0.8637 0.7399 0.4228 0.3279 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21962.34748760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83752713
PAW double counting = 19170.81038562 -19026.36094123
entropy T*S EENTRO = 0.04965659
eigenvalues EBANDS = -2133.84890431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31947420 eV
energy without entropy = -382.36913079 energy(sigma->0) = -382.33602640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3721594E-02 (-0.2137608E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1239356 magnetization
Broyden mixing:
rms(total) = 0.13855E-02 rms(broyden)= 0.13838E-02
rms(prec ) = 0.16392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
7.3694 3.7489 2.3704 2.3704 1.2757 1.2757 1.0943 1.0943 1.0514 1.0514
0.8841 0.8841 0.9099 0.7938 0.7938 0.4227 0.3279 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21962.78622846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83117819
PAW double counting = 19173.59068684 -19029.14138298
entropy T*S EENTRO = 0.04969805
eigenvalues EBANDS = -2133.40743704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32319580 eV
energy without entropy = -382.37289385 energy(sigma->0) = -382.33976181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1006848E-02 (-0.3527031E-05)
number of electron 183.9999950 magnetization
augmentation part 6.1238422 magnetization
Broyden mixing:
rms(total) = 0.97583E-03 rms(broyden)= 0.97509E-03
rms(prec ) = 0.11733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6283
7.7878 4.0892 2.5563 2.5563 1.5490 1.5490 1.1236 1.1236 0.9928 0.9928
0.9439 0.9439 1.0136 0.9472 0.9472 0.7432 0.4227 0.3279 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21962.92365890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83059214
PAW double counting = 19173.85186384 -19029.40260970
entropy T*S EENTRO = 0.04966269
eigenvalues EBANDS = -2133.27034231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32420265 eV
energy without entropy = -382.37386534 energy(sigma->0) = -382.34075688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1148363E-02 (-0.5497302E-05)
number of electron 183.9999950 magnetization
augmentation part 6.1239037 magnetization
Broyden mixing:
rms(total) = 0.54378E-03 rms(broyden)= 0.54220E-03
rms(prec ) = 0.65824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6447
8.0460 4.6850 2.5684 2.5684 1.9377 1.1339 1.1339 1.2576 1.2576 1.0088
1.0088 0.9221 0.9221 0.8825 0.8825 0.8491 0.7513 0.4227 0.3279 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21962.99935971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82799170
PAW double counting = 19172.21926955 -19027.76993056
entropy T*S EENTRO = 0.04969418
eigenvalues EBANDS = -2133.19330577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32535101 eV
energy without entropy = -382.37504519 energy(sigma->0) = -382.34191574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2606019E-03 (-0.6122749E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1238768 magnetization
Broyden mixing:
rms(total) = 0.39317E-03 rms(broyden)= 0.39254E-03
rms(prec ) = 0.47808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6323
8.1048 4.8178 2.5673 2.5673 1.7927 1.1602 1.1602 1.2467 1.2467 1.1439
1.1439 0.9716 0.9716 0.8785 0.8785 0.9219 0.8686 0.7577 0.4227 0.3279
0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21963.05285212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82848992
PAW double counting = 19172.51817430 -19028.06905134
entropy T*S EENTRO = 0.04967918
eigenvalues EBANDS = -2133.14034114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32561161 eV
energy without entropy = -382.37529080 energy(sigma->0) = -382.34217134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1504541E-03 (-0.4466069E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1238527 magnetization
Broyden mixing:
rms(total) = 0.34206E-03 rms(broyden)= 0.34183E-03
rms(prec ) = 0.40610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6867
8.4063 5.3634 2.9078 2.5134 2.0113 1.6247 1.2042 1.2042 1.2079 1.0165
1.0165 1.1021 1.1021 0.9143 0.9143 0.9640 0.9037 0.9037 0.7477 0.4227
0.3279 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21963.07267824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82854770
PAW double counting = 19172.48529633 -19028.03626092
entropy T*S EENTRO = 0.04967494
eigenvalues EBANDS = -2133.12063148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32576207 eV
energy without entropy = -382.37543701 energy(sigma->0) = -382.34232038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1632687E-03 (-0.4954246E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1238352 magnetization
Broyden mixing:
rms(total) = 0.23533E-03 rms(broyden)= 0.23497E-03
rms(prec ) = 0.26832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7060
8.5672 5.6243 3.1466 2.4086 2.4086 1.4940 1.2700 1.2700 1.1099 1.1099
1.2564 1.2564 0.9785 0.9785 0.9115 0.9115 0.9236 0.9236 0.8591 0.7521
0.4227 0.3279 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21963.09675139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82851576
PAW double counting = 19172.20826765 -19027.75921513
entropy T*S EENTRO = 0.04966776
eigenvalues EBANDS = -2133.09669957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32592533 eV
energy without entropy = -382.37559309 energy(sigma->0) = -382.34248125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5698768E-04 (-0.2665348E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1238551 magnetization
Broyden mixing:
rms(total) = 0.20785E-03 rms(broyden)= 0.20741E-03
rms(prec ) = 0.23478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7236
8.6551 5.8688 3.3065 2.4668 2.4668 1.8836 1.3029 1.3029 1.1922 1.1922
1.2530 1.2530 0.3279 0.3279 0.4227 0.9896 0.9896 1.0057 1.0057 0.9089
0.9089 0.8324 0.7599 0.7444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21963.10269460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82831005
PAW double counting = 19172.16221101 -19027.71310736
entropy T*S EENTRO = 0.04968224
eigenvalues EBANDS = -2133.09067326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32598232 eV
energy without entropy = -382.37566456 energy(sigma->0) = -382.34254307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3557723E-04 (-0.2363431E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1238806 magnetization
Broyden mixing:
rms(total) = 0.16243E-03 rms(broyden)= 0.16209E-03
rms(prec ) = 0.17419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7093
8.6457 6.0939 3.3343 2.4569 2.4569 2.3107 1.3516 1.3516 1.1056 1.1056
0.3279 0.3279 0.4227 1.2134 1.0005 1.0005 1.0733 1.0733 0.9826 0.9826
0.8938 0.8938 0.7912 0.7912 0.7442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21963.10351663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82809814
PAW double counting = 19172.25292545 -19027.80377038
entropy T*S EENTRO = 0.04967073
eigenvalues EBANDS = -2133.08971480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32601790 eV
energy without entropy = -382.37568862 energy(sigma->0) = -382.34257481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9744499E-05 (-0.8016936E-07)
number of electron 183.9999950 magnetization
augmentation part 6.1238806 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.29858400
-Hartree energ DENC = -21963.10542615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82818455
PAW double counting = 19172.34581593 -19027.89666907
entropy T*S EENTRO = 0.04966578
eigenvalues EBANDS = -2133.08788827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32602764 eV
energy without entropy = -382.37569342 energy(sigma->0) = -382.34258290
--------------------------------------------------------------------------------------------------------
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 -57.5357 2 -57.3833 3 -57.9367 4 -57.5406 5 -57.5845
6 -58.0073 7 -93.0092 8 -93.4812 9 -92.9389 10 -92.7058
11 -92.7431 12 -93.0947 13 -93.5804 14 -93.2294 15 -92.8686
16 -92.8156 17 -79.3054 18 -79.6097 19 -80.3953 20 -80.2126
21 -79.6328 22 -79.9376 23 -80.4928 24 -80.2897 25 -71.9794
26 -72.2227 27 -72.0009 28 -71.9991 29 -72.2190 30 -72.3492
31 -41.6547 32 -41.5604 33 -43.3504 34 -41.1790 35 -41.1385
36 -41.2412 37 -41.7368 38 -41.7688 39 -41.7021 40 -44.7173
41 -44.6579 42 -39.5583 43 -39.6204 44 -39.9544 45 -39.9554
46 -39.6627 47 -39.7990 48 -42.9057 49 -42.9233 50 -42.1978
51 -42.6828 52 -41.7769 53 -41.7472 54 -43.4827 55 -41.5980
56 -41.6636 57 -41.5049 58 -41.7953 59 -41.8225 60 -41.7574
61 -44.7924 62 -44.7354 63 -39.9960 64 -39.9154 65 -39.8974
66 -39.8366 67 -39.8145 68 -39.8403 69 -42.9261 70 -42.8961
71 -43.0831 72 -43.0974
E-fermi : -5.2342 XC(G=0): -1.0167 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0485 2.00000
2 -24.9731 2.00000
3 -24.5117 2.00000
4 -24.4163 2.00000
5 -24.2690 2.00000
6 -23.9845 2.00000
7 -23.7199 2.00000
8 -23.4535 2.00000
9 -20.5664 2.00000
10 -20.5461 2.00000
11 -20.3574 2.00000
12 -20.2386 2.00000
13 -19.6122 2.00000
14 -19.5640 2.00000
15 -17.4523 2.00000
16 -17.1894 2.00000
17 -17.0051 2.00000
18 -16.6587 2.00000
19 -16.5444 2.00000
20 -16.2331 2.00000
21 -13.7720 2.00000
22 -13.5555 2.00000
23 -13.4274 2.00000
24 -13.1921 2.00000
25 -12.8415 2.00000
26 -12.8151 2.00000
27 -12.5648 2.00000
28 -12.4780 2.00000
29 -12.3063 2.00000
30 -12.0818 2.00000
31 -11.7416 2.00000
32 -11.5292 2.00000
33 -11.4931 2.00000
34 -11.3235 2.00000
35 -11.3180 2.00000
36 -10.6484 2.00000
37 -10.5666 2.00000
38 -10.4446 2.00000
39 -10.2998 2.00000
40 -10.1811 2.00000
41 -10.1480 2.00000
42 -9.8912 2.00000
43 -9.8615 2.00000
44 -9.7940 2.00000
45 -9.7506 2.00000
46 -9.7055 2.00000
47 -9.5867 2.00000
48 -9.5255 2.00000
49 -9.4946 2.00000
50 -9.3728 2.00000
51 -9.3463 2.00000
52 -9.2213 2.00000
53 -9.1162 2.00000
54 -9.0678 2.00000
55 -9.0219 2.00000
56 -8.8989 2.00000
57 -8.8844 2.00000
58 -8.7063 2.00000
59 -8.6217 2.00000
60 -8.5841 2.00000
61 -8.5566 2.00000
62 -8.3903 2.00000
63 -8.2361 2.00000
64 -8.1589 2.00000
65 -8.1294 2.00000
66 -8.0141 2.00000
67 -7.8778 2.00000
68 -7.8682 2.00000
69 -7.7909 2.00000
70 -7.7503 2.00000
71 -7.5809 2.00000
72 -7.4772 2.00000
73 -7.4566 2.00000
74 -7.3282 2.00000
75 -7.2692 2.00000
76 -7.1576 2.00000
77 -7.0370 2.00000
78 -6.9721 2.00000
79 -6.9219 2.00000
80 -6.8424 2.00000
81 -6.8040 2.00000
82 -6.7174 2.00000
83 -6.6495 2.00000
84 -6.4761 2.00000
85 -6.1551 2.00000
86 -6.1237 2.00000
87 -5.8720 2.00006
88 -5.7665 2.00109
89 -5.4429 2.05817
90 -5.4222 2.03555
91 -5.4002 1.99461
92 -5.3716 1.91052
93 -0.8272 -0.00000
94 -0.7368 -0.00000
95 -0.4551 -0.00000
96 -0.2942 -0.00000
97 -0.1978 -0.00000
98 -0.0935 -0.00000
99 -0.0280 -0.00000
100 -0.0134 -0.00000
101 0.1753 0.00000
102 0.2022 0.00000
103 0.2528 0.00000
104 0.3482 0.00000
105 0.3737 0.00000
106 0.4264 0.00000
107 0.5063 0.00000
108 0.5555 0.00000
109 0.5771 0.00000
110 0.6042 0.00000
111 0.6626 0.00000
112 0.6690 0.00000
113 0.6954 0.00000
114 0.7345 0.00000
115 0.7726 0.00000
116 0.8021 0.00000
117 0.8034 0.00000
118 0.8387 0.00000
119 0.8445 0.00000
120 0.8920 0.00000
121 0.9020 0.00000
122 0.9373 0.00000
123 0.9840 0.00000
124 1.0403 0.00000
125 1.0695 0.00000
126 1.0762 0.00000
127 1.1213 0.00000
128 1.1280 0.00000
129 1.1734 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.994 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.430
-0.004 -0.005 8.441 -0.003 0.005 -18.653 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.644 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.240 -3.066 0.100 0.204 -0.036 0.015 0.032 -0.006
-3.066 1.326 -0.075 -0.161 0.035 -0.008 -0.018 0.004
0.100 -0.075 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.204 -0.161 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4740.85644 4863.28991 6002.13958 715.24319 -495.58201 1134.64814
Hartree 6678.76985 6995.96917 8288.40782 640.19819 -421.91872 1111.17563
E(xc) -724.23919 -724.69699 -724.66060 0.25391 -0.33388 0.06638
Local -13405.16045-13851.03383-16264.92008 -1352.20656 896.37032 -2249.43170
n-local -63.20932 -61.25549 -60.74493 -2.32382 -0.03922 -3.95540
augment 10.59942 10.06219 9.85817 -0.20743 1.38858 0.07698
Kinetic 2747.92513 2743.41546 2728.67942 0.81184 21.74540 7.60714
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6953699 -11.4868458 -8.4778843 1.7693219 1.6304703 0.1871757
in kB -0.3018092 -2.0448849 -1.5092305 0.3149742 0.2902558 0.0333210
external PRESSURE = -1.2853082 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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-.390E+02 -.910E+02 -.711E+02 0.393E+02 0.970E+02 0.768E+02 -.356E+00 -.605E+01 -.569E+01 0.152E-04 -.406E-04 0.168E-04
-.497E+02 0.157E+02 0.524E+02 0.504E+02 -.158E+02 -.554E+02 -.726E+00 0.151E+00 0.299E+01 -.729E-04 -.315E-03 0.139E-03
-.744E+02 0.262E+02 -.191E+02 0.768E+02 -.271E+02 0.209E+02 -.244E+01 0.838E+00 -.171E+01 -.253E-03 -.215E-03 0.939E-06
0.350E+02 0.483E+02 0.192E+01 -.377E+02 -.496E+02 -.928E+00 0.264E+01 0.133E+01 -.979E+00 0.498E-03 -.653E-04 -.222E-04
0.425E+01 0.367E+01 0.554E+02 -.478E+01 -.193E+01 -.578E+02 0.545E+00 -.178E+01 0.247E+01 0.340E-03 -.362E-03 0.210E-03
0.293E+02 0.689E-01 -.333E+02 -.317E+02 0.203E+01 0.336E+02 0.234E+01 -.204E+01 -.243E+00 0.537E-03 -.322E-03 0.115E-03
0.152E+02 0.607E+02 -.262E+02 -.163E+02 -.635E+02 0.266E+02 0.110E+01 0.286E+01 -.407E+00 0.373E-03 0.168E-03 -.123E-03
-.315E+02 -.567E+02 -.573E+02 0.328E+02 0.633E+02 0.589E+02 -.129E+01 -.678E+01 -.169E+01 -.837E-04 -.777E-03 -.222E-03
-.780E+02 0.579E+02 -.461E+02 0.833E+02 -.618E+02 0.475E+02 -.555E+01 0.405E+01 -.150E+01 -.546E-03 0.332E-03 -.299E-03
-.721E+02 0.126E+02 0.656E+02 0.773E+02 -.110E+02 -.705E+02 -.517E+01 -.155E+01 0.480E+01 -.685E-03 -.131E-03 0.712E-03
-.367E+02 0.846E+02 -.326E+02 0.387E+02 -.901E+02 0.370E+02 -.195E+01 0.542E+01 -.434E+01 -.269E-03 0.836E-03 -.488E-03
-----------------------------------------------------------------------------------------------
0.300E+02 -.533E+02 -.330E+02 0.256E-12 0.313E-12 0.114E-12 -.301E+02 0.533E+02 0.330E+02 0.107E-01 -.186E-01 0.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71748 10.50569 5.10539 0.013996 -0.019632 -0.010922
8.27763 7.90219 4.37291 0.003137 -0.011686 0.011552
4.37089 9.08033 3.62421 0.004640 -0.003419 0.002311
19.11075 12.81634 7.07943 0.873956 0.467294 0.135309
16.46206 11.75372 7.27415 -2.756508 -0.443215 0.337030
17.58955 15.55379 7.08221 0.019777 -0.054807 -0.005690
8.33699 9.76622 4.47913 0.046907 0.036062 0.040259
5.31748 10.67477 3.89007 0.017099 -0.015225 0.017173
11.08183 10.74619 5.61644 -0.061015 0.321602 -0.115798
13.64404 9.36826 5.56135 1.066516 1.770687 0.206758
11.50761 8.40813 7.48980 -0.115260 -0.275511 0.057773
17.98852 11.55494 6.39519 0.878175 0.305712 -0.680179
19.02079 14.54185 6.41320 -0.046309 0.111185 -0.129489
18.81172 8.47828 6.31125 0.056012 0.175229 0.037413
16.86982 6.44748 5.25678 -0.069369 0.179549 -0.016921
16.71017 7.37099 8.17794 0.119576 -0.069337 0.163253
8.71369 10.42609 3.01111 -0.025200 -0.002878 -0.026061
9.53655 10.17529 5.54395 -0.209615 -0.078713 -0.020664
6.05284 11.19422 2.47765 -0.010665 0.019604 -0.020838
4.25714 11.89549 4.29483 -0.036294 0.014058 0.015168
17.80813 11.69853 4.73848 0.163997 0.403160 0.371035
18.49057 10.04502 6.72513 0.374817 -0.712136 0.006752
18.88871 14.32620 4.75277 0.035128 0.042017 0.007641
20.44279 15.37298 6.64607 0.082249 0.071484 0.006167
12.10705 9.48641 6.25775 -0.927818 -0.340444 0.180929
10.63894 9.16244 8.76365 -0.113876 0.175847 0.180723
14.04518 11.12488 5.45609 1.758804 -0.619902 -0.215938
17.45473 7.43967 6.58848 -0.065639 -0.076563 -0.136573
17.77104 7.74650 9.48022 0.293637 -0.021648 0.115001
17.91652 5.19986 4.69521 -0.004287 -0.033084 -0.000497
6.37035 9.93263 5.98237 -0.004773 0.002273 0.001587
6.95405 11.52164 5.46803 0.000947 0.009876 -0.000581
7.94815 10.82947 2.54970 0.016357 -0.009061 0.009084
8.12302 7.44183 5.36021 -0.004267 -0.003301 0.006999
9.22908 7.52055 3.97213 -0.001434 0.000495 -0.003094
7.47427 7.55953 3.70304 -0.000119 0.005051 -0.003127
3.57558 9.20457 2.87348 -0.003590 -0.001272 -0.003052
3.90528 8.72562 4.55762 0.000648 0.007216 -0.009234
5.04357 8.28431 3.27041 -0.006887 -0.002017 -0.001437
5.49711 11.65380 1.82825 0.004058 -0.002619 0.008251
3.40533 11.64952 4.68642 0.012478 -0.006561 -0.002135
11.56787 11.14877 4.27205 -0.107682 -0.065619 -0.035343
11.04692 11.92442 6.53419 0.025480 -0.048171 0.009813
14.46917 8.44132 6.40384 -0.033810 0.096266 -0.137209
13.82241 9.08940 4.16164 -0.154349 -0.736909 -0.994967
10.56645 7.42294 6.88403 -0.009334 -0.035385 0.029886
12.69631 7.72122 8.07415 -0.011107 0.014568 -0.017154
9.68843 9.49215 8.60315 0.045425 -0.040134 -0.003299
11.11623 9.77088 9.42735 -0.022153 -0.048462 -0.034186
15.00208 11.33171 5.04519 -1.277216 -0.373993 -0.233982
14.20660 11.52355 6.37625 -0.549516 0.188104 0.528590
18.96136 12.83967 8.17356 0.034321 -0.039865 -0.084447
20.12235 12.44149 6.89695 0.506311 0.148482 0.036475
18.19935 12.54595 4.39672 -0.282259 -0.394065 0.173942
16.24693 11.47177 8.31936 0.748084 0.565361 0.140181
16.01417 10.84662 6.82558 -0.603451 0.096421 -0.233487
15.82127 12.62504 6.96868 0.513633 -0.536898 0.293189
17.56633 16.56269 6.64091 0.018911 -0.021431 0.000804
17.65067 15.66373 8.17651 0.000546 0.006075 -0.000703
16.62681 15.07105 6.85495 0.011178 0.006115 0.001946
19.12839 15.07742 4.18447 -0.024627 -0.064339 0.042060
20.45539 16.07312 7.31581 -0.002379 0.009872 -0.004002
19.15804 8.38136 4.85948 -0.007947 0.001073 0.016088
19.98780 8.07575 7.13415 0.007035 0.011615 0.002675
15.61337 5.81402 5.74848 0.010889 -0.013161 0.011626
16.62018 7.31238 4.06351 0.017110 -0.043163 0.065307
15.60648 8.35846 8.29158 -0.039952 0.056587 0.047950
16.19538 5.98244 8.35844 -0.003867 0.003339 -0.018710
17.96573 8.72131 9.71168 -0.038210 -0.156568 -0.036786
18.58607 7.16224 9.68621 -0.219427 0.157797 -0.055832
18.65367 5.42174 4.03264 0.045566 0.007991 -0.049816
18.20107 4.44521 5.31311 0.022812 -0.066871 0.023451
-----------------------------------------------------------------------------------
total drift: -0.012328 -0.011894 -0.020167
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.3260276432 eV
energy without entropy= -382.3756934183 energy(sigma->0) = -382.34258290
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.676 1.518 0.014 2.209
5 0.680 1.526 0.017 2.223
6 0.671 1.503 0.017 2.191
7 0.667 0.959 0.333 1.958
8 0.672 0.959 0.318 1.949
9 0.679 0.962 0.268 1.909
10 0.688 1.001 0.237 1.926
11 0.680 0.990 0.242 1.912
12 0.671 1.010 0.373 2.055
13 0.672 0.960 0.319 1.950
14 0.673 0.964 0.272 1.909
15 0.679 0.980 0.236 1.895
16 0.681 0.983 0.238 1.902
17 1.244 2.949 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.245 2.932 0.010 4.187
22 1.234 2.986 0.005 4.224
23 1.242 2.951 0.010 4.202
24 1.245 2.946 0.010 4.201
25 0.975 2.222 0.006 3.204
26 0.963 2.237 0.014 3.214
27 0.991 2.155 0.016 3.163
28 0.975 2.196 0.006 3.177
29 0.961 2.234 0.014 3.209
30 0.964 2.237 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.158 0.001 0.000 0.159
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.152 0.003 0.000 0.156
51 0.165 0.004 0.000 0.169
52 0.159 0.002 0.000 0.161
53 0.161 0.002 0.000 0.163
54 0.144 0.005 0.000 0.150
55 0.159 0.002 0.000 0.161
56 0.161 0.002 0.000 0.164
57 0.157 0.002 0.000 0.159
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.153 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 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.15 55.84 3.08 92.06
total amount of memory used by VASP MPI-rank0 563053. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8021. 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): 698.912
User time (sec): 621.626
System time (sec): 77.286
Elapsed time (sec): 701.422
Maximum memory used (kb): 1294992.
Average memory used (kb): N/A
Minor page faults: 365817
Major page faults: 0
Voluntary context switches: 12610