iterations/neb0_image04_iter71_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 13:21:26
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 0.206 0.528 0.317- 31 1.11 32 1.12 8 1.87 7 1.90
2 0.260 0.401 0.260- 36 1.09 35 1.10 34 1.10 7 1.86
3 0.128 0.457 0.214- 38 1.11 39 1.12 37 1.12 8 1.89
4 0.639 0.633 0.500- 52 1.13 53 1.13 13 1.88 12 2.00
5 0.535 0.579 0.452- 51 0.64 55 1.19 27 1.34 12 2.02
6 0.603 0.773 0.505- 58 1.09 60 1.11 59 1.12 13 1.84
7 0.260 0.494 0.272- 18 1.70 17 1.71 2 1.86 1 1.90
8 0.160 0.537 0.233- 20 1.68 19 1.69 1 1.87 3 1.89
9 0.354 0.538 0.347- 43 1.49 42 1.57 18 1.68 25 1.78
10 0.452 0.481 0.374- 45 1.56 25 1.84 27 2.08
11 0.367 0.424 0.476- 47 1.44 46 1.49 26 1.69 25 1.83
12 0.601 0.568 0.432- 22 1.66 21 1.89 4 2.00 5 2.02
13 0.647 0.720 0.457- 24 1.65 23 1.66 6 1.84 4 1.88
14 0.642 0.418 0.443- 63 1.46 64 1.48 28 1.71 22 1.73
15 0.579 0.316 0.379- 65 1.45 66 1.47 28 1.75 30 1.76
16 0.575 0.369 0.571- 67 1.53 68 1.54 29 1.64 28 1.72
17 0.277 0.542 0.184- 33 1.07 7 1.71
18 0.302 0.505 0.346- 9 1.68 7 1.70
19 0.186 0.561 0.138- 40 0.93 8 1.69
20 0.124 0.600 0.249- 41 0.93 8 1.68
21 0.626 0.575 0.316- 54 1.14 12 1.89
22 0.621 0.496 0.472- 12 1.66 14 1.73
23 0.639 0.714 0.348- 61 1.01 13 1.66
24 0.697 0.752 0.474- 62 1.07 13 1.65
25 0.392 0.480 0.393- 9 1.78 11 1.83 10 1.84
26 0.339 0.466 0.556- 49 1.00 48 1.02 11 1.69
27 0.498 0.549 0.423- 56 0.40 51 1.16 5 1.34 10 2.08
28 0.598 0.365 0.467- 14 1.71 16 1.72 15 1.75
29 0.608 0.383 0.656- 69 1.05 70 1.06 16 1.64
30 0.616 0.254 0.344- 72 1.01 71 1.04 15 1.76
31 0.194 0.497 0.374- 1 1.11
32 0.212 0.580 0.343- 1 1.12
33 0.248 0.547 0.145- 17 1.07
34 0.256 0.381 0.328- 2 1.10
35 0.292 0.384 0.234- 2 1.10
36 0.233 0.382 0.218- 2 1.09
37 0.101 0.460 0.163- 3 1.12
38 0.114 0.436 0.275- 3 1.11
39 0.153 0.420 0.188- 3 1.12
40 0.169 0.583 0.094- 19 0.93
41 0.097 0.595 0.279- 20 0.93
42 0.370 0.558 0.251- 9 1.57
43 0.353 0.599 0.404- 9 1.49
44 0.468 0.405 0.422-
45 0.454 0.491 0.271- 10 1.56
46 0.336 0.378 0.428- 11 1.49
47 0.406 0.390 0.511- 11 1.44
48 0.307 0.480 0.546- 26 1.02
49 0.358 0.490 0.600- 26 1.00
50 0.496 0.590 0.319-
51 0.522 0.565 0.480- 5 0.64 55 0.75 27 1.16
52 0.641 0.635 0.575- 4 1.13
53 0.669 0.602 0.484- 4 1.13
54 0.630 0.631 0.316- 21 1.14
55 0.532 0.547 0.519- 51 0.75 5 1.19
56 0.498 0.566 0.407- 27 0.40
57 0.532 0.645 0.467-
58 0.603 0.822 0.473- 6 1.09
59 0.604 0.777 0.579- 6 1.12
60 0.573 0.746 0.485- 6 1.11
61 0.654 0.751 0.313- 23 1.01
62 0.699 0.796 0.514- 24 1.07
63 0.655 0.415 0.349- 14 1.46
64 0.681 0.402 0.498- 14 1.48
65 0.538 0.285 0.412- 15 1.45
66 0.572 0.359 0.301- 15 1.47
67 0.538 0.422 0.572- 16 1.53
68 0.554 0.299 0.586- 16 1.54
69 0.617 0.431 0.678- 29 1.05
70 0.636 0.354 0.671- 29 1.06
71 0.642 0.269 0.302- 30 1.04
72 0.628 0.222 0.392- 30 1.01
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.205854910 0.528425610 0.317286410
0.259563070 0.400735260 0.259770550
0.128368840 0.457097420 0.213574460
0.638768350 0.632734330 0.500279010
0.535407520 0.579079130 0.452027750
0.603359420 0.773257550 0.504844210
0.260156080 0.493521900 0.271686650
0.160153920 0.537357940 0.233013610
0.353588270 0.538412210 0.346961620
0.452163060 0.480547780 0.374182620
0.367402700 0.423656010 0.476234710
0.601437160 0.567697920 0.432472540
0.647158580 0.719963700 0.457354760
0.641598310 0.418350810 0.443329210
0.578789320 0.316326810 0.379119480
0.574509670 0.368756290 0.571101130
0.277208430 0.542155220 0.184427150
0.302137220 0.505209780 0.345826570
0.185587380 0.560821840 0.137631790
0.123698240 0.600195690 0.249454870
0.625787150 0.574649870 0.316288960
0.621053540 0.496073190 0.472374170
0.639411140 0.713806520 0.348026460
0.697329560 0.751810730 0.474063290
0.391694700 0.479835200 0.393490880
0.339145910 0.465543570 0.555789900
0.498189240 0.549309510 0.423101130
0.598485340 0.365023530 0.467319840
0.607670980 0.383463910 0.656121710
0.616226980 0.253626500 0.344424130
0.194218410 0.497118680 0.374062940
0.212267300 0.580129560 0.342568420
0.247643950 0.547260320 0.145409230
0.256034130 0.380972650 0.328018260
0.292028350 0.384041490 0.233818070
0.232747080 0.382185370 0.217934050
0.101271000 0.460479620 0.162547190
0.113668340 0.436044160 0.275439080
0.153435890 0.420318720 0.188434490
0.169084020 0.582520560 0.094213060
0.096679580 0.594658140 0.279365870
0.370044550 0.558006630 0.251108930
0.352637170 0.599403550 0.403986780
0.467877010 0.404632650 0.421998980
0.454096960 0.491084890 0.271422160
0.335919070 0.378286610 0.428479730
0.405920020 0.390095970 0.511332700
0.306909910 0.479866300 0.546453500
0.358125410 0.489585280 0.600354980
0.496420730 0.589709200 0.318604700
0.522079950 0.565262830 0.480277580
0.641426540 0.635444080 0.575456890
0.669423590 0.601912370 0.483737330
0.630147520 0.631361950 0.316204030
0.532424530 0.547285420 0.519033530
0.498248930 0.565642630 0.407164580
0.532189120 0.645294550 0.466933570
0.602895010 0.822432930 0.472785670
0.604020640 0.777442500 0.579009950
0.572723070 0.745847920 0.485386660
0.653532310 0.751096340 0.312787760
0.699157320 0.795980120 0.513812810
0.654733980 0.415031060 0.349402420
0.681325280 0.402306830 0.497743590
0.538334370 0.284844850 0.411652820
0.571533190 0.359279170 0.300998620
0.537826060 0.422225530 0.571619600
0.553938550 0.299092860 0.585525230
0.617126360 0.431000500 0.678100620
0.636168990 0.353776820 0.671096000
0.641717320 0.268820570 0.302377170
0.627771710 0.222075430 0.391569010
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)
0.20585491 0.52842561 0.31728641
0.25956307 0.40073526 0.25977055
0.12836884 0.45709742 0.21357446
0.63876835 0.63273433 0.50027901
0.53540752 0.57907913 0.45202775
0.60335942 0.77325755 0.50484421
0.26015608 0.49352190 0.27168665
0.16015392 0.53735794 0.23301361
0.35358827 0.53841221 0.34696162
0.45216306 0.48054778 0.37418262
0.36740270 0.42365601 0.47623471
0.60143716 0.56769792 0.43247254
0.64715858 0.71996370 0.45735476
0.64159831 0.41835081 0.44332921
0.57878932 0.31632681 0.37911948
0.57450967 0.36875629 0.57110113
0.27720843 0.54215522 0.18442715
0.30213722 0.50520978 0.34582657
0.18558738 0.56082184 0.13763179
0.12369824 0.60019569 0.24945487
0.62578715 0.57464987 0.31628896
0.62105354 0.49607319 0.47237417
0.63941114 0.71380652 0.34802646
0.69732956 0.75181073 0.47406329
0.39169470 0.47983520 0.39349088
0.33914591 0.46554357 0.55578990
0.49818924 0.54930951 0.42310113
0.59848534 0.36502353 0.46731984
0.60767098 0.38346391 0.65612171
0.61622698 0.25362650 0.34442413
0.19421841 0.49711868 0.37406294
0.21226730 0.58012956 0.34256842
0.24764395 0.54726032 0.14540923
0.25603413 0.38097265 0.32801826
0.29202835 0.38404149 0.23381807
0.23274708 0.38218537 0.21793405
0.10127100 0.46047962 0.16254719
0.11366834 0.43604416 0.27543908
0.15343589 0.42031872 0.18843449
0.16908402 0.58252056 0.09421306
0.09667958 0.59465814 0.27936587
0.37004455 0.55800663 0.25110893
0.35263717 0.59940355 0.40398678
0.46787701 0.40463265 0.42199898
0.45409696 0.49108489 0.27142216
0.33591907 0.37828661 0.42847973
0.40592002 0.39009597 0.51133270
0.30690991 0.47986630 0.54645350
0.35812541 0.48958528 0.60035498
0.49642073 0.58970920 0.31860470
0.52207995 0.56526283 0.48027758
0.64142654 0.63544408 0.57545689
0.66942359 0.60191237 0.48373733
0.63014752 0.63136195 0.31620403
0.53242453 0.54728542 0.51903353
0.49824893 0.56564263 0.40716458
0.53218912 0.64529455 0.46693357
0.60289501 0.82243293 0.47278567
0.60402064 0.77744250 0.57900995
0.57272307 0.74584792 0.48538666
0.65353231 0.75109634 0.31278776
0.69915732 0.79598012 0.51381281
0.65473398 0.41503106 0.34940242
0.68132528 0.40230683 0.49774359
0.53833437 0.28484485 0.41165282
0.57153319 0.35927917 0.30099862
0.53782606 0.42222553 0.57161960
0.55393855 0.29909286 0.58552523
0.61712636 0.43100050 0.67810062
0.63616899 0.35377682 0.67109600
0.64171732 0.26882057 0.30237717
0.62777171 0.22207543 0.39156901
position of ions in cartesian coordinates (Angst):
6.17564730 10.56851220 4.75929615
7.78689210 8.01470520 3.89655825
3.85106520 9.14194840 3.20361690
19.16305050 12.65468660 7.50418515
16.06222560 11.58158260 6.78041625
18.10078260 15.46515100 7.57266315
7.80468240 9.87043800 4.07529975
4.80461760 10.74715880 3.49520415
10.60764810 10.76824420 5.20442430
13.56489180 9.61095560 5.61273930
11.02208100 8.47312020 7.14352065
18.04311480 11.35395840 6.48708810
19.41475740 14.39927400 6.86032140
19.24794930 8.36701620 6.64993815
17.36367960 6.32653620 5.68679220
17.23529010 7.37512580 8.56651695
8.31625290 10.84310440 2.76640725
9.06411660 10.10419560 5.18739855
5.56762140 11.21643680 2.06447685
3.71094720 12.00391380 3.74182305
18.77361450 11.49299740 4.74433440
18.63160620 9.92146380 7.08561255
19.18233420 14.27613040 5.22039690
20.91988680 15.03621460 7.11094935
11.75084100 9.59670400 5.90236320
10.17437730 9.31087140 8.33684850
14.94567720 10.98619020 6.34651695
17.95456020 7.30047060 7.00979760
18.23012940 7.66927820 9.84182565
18.48680940 5.07253000 5.16636195
5.82655230 9.94237360 5.61094410
6.36801900 11.60259120 5.13852630
7.42931850 10.94520640 2.18113845
7.68102390 7.61945300 4.92027390
8.76085050 7.68082980 3.50727105
6.98241240 7.64370740 3.26901075
3.03813000 9.20959240 2.43820785
3.41005020 8.72088320 4.13158620
4.60307670 8.40637440 2.82651735
5.07252060 11.65041120 1.41319590
2.90038740 11.89316280 4.19048805
11.10133650 11.16013260 3.76663395
10.57911510 11.98807100 6.05980170
14.03631030 8.09265300 6.32998470
13.62290880 9.82169780 4.07133240
10.07757210 7.56573220 6.42719595
12.17760060 7.80191940 7.66999050
9.20729730 9.59732600 8.19680250
10.74376230 9.79170560 9.00532470
14.89262190 11.79418400 4.77907050
15.66239850 11.30525660 7.20416370
19.24279620 12.70888160 8.63185335
20.08270770 12.03824740 7.25605995
18.90442560 12.62723900 4.74306045
15.97273590 10.94570840 7.78550295
14.94746790 11.31285260 6.10746870
15.96567360 12.90589100 7.00400355
18.08685030 16.44865860 7.09178505
18.12061920 15.54885000 8.68514925
17.18169210 14.91695840 7.28079990
19.60596930 15.02192680 4.69181640
20.97471960 15.91960240 7.70719215
19.64201940 8.30062120 5.24103630
20.43975840 8.04613660 7.46615385
16.15003110 5.69689700 6.17479230
17.14599570 7.18558340 4.51497930
16.13478180 8.44451060 8.57429400
16.61815650 5.98185720 8.78287845
18.51379080 8.62001000 10.17150930
19.08506970 7.07553640 10.06644000
19.25151960 5.37641140 4.53565755
18.83315130 4.44150860 5.87353515
--------------------------------------------------------------------------------------------------------
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 562998. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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 2380
Maximum index for augmentation-charges 1426 (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) : 0.1525551E+04 (-0.4434990E+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 = 14564.32193968
-Hartree energ DENC = -19994.34138882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87718288
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.08449871
eigenvalues EBANDS = -1115.24104542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1525.55113922 eV
energy without entropy = 1525.46664050 energy(sigma->0) = 1525.52297298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1226833E+04 (-0.1154601E+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 = 14564.32193968
-Hartree energ DENC = -19994.34138882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87718288
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04600751
eigenvalues EBANDS = -2342.03552493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.71816850 eV
energy without entropy = 298.67216099 energy(sigma->0) = 298.70283266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5937945E+03 (-0.5888731E+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 = 14564.32193968
-Hartree energ DENC = -19994.34138882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87718288
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2935.79561278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -295.07633105 eV
energy without entropy = -295.08792686 energy(sigma->0) = -295.08019632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6876696E+02 (-0.6829817E+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 = 14564.32193968
-Hartree energ DENC = -19994.34138882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87718288
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -3004.56257011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.84328837 eV
energy without entropy = -363.85488418 energy(sigma->0) = -363.84715364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1678058E+01 (-0.1669611E+01)
number of electron 184.0000006 magnetization
augmentation part 8.4679058 magnetization
Broyden mixing:
rms(total) = 0.49166E+01 rms(broyden)= 0.49121E+01
rms(prec ) = 0.50769E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -19994.34138882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87718288
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -3006.24062797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.52134624 eV
energy without entropy = -365.53294205 energy(sigma->0) = -365.52521151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5461077E+02 (-0.1649129E+02)
number of electron 184.0000004 magnetization
augmentation part 6.4103692 magnetization
Broyden mixing:
rms(total) = 0.22635E+01 rms(broyden)= 0.22626E+01
rms(prec ) = 0.22994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
1.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20437.58074473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.53514589
PAW double counting = 10074.38210605 -9928.98538189
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2528.83694306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.91057665 eV
energy without entropy = -310.92217246 energy(sigma->0) = -310.91444192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2853282E+01 (-0.2275515E+01)
number of electron 184.0000006 magnetization
augmentation part 6.0981776 magnetization
Broyden mixing:
rms(total) = 0.10526E+01 rms(broyden)= 0.10518E+01
rms(prec ) = 0.10783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
1.1855 1.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20567.85202301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.03991585
PAW double counting = 14960.79356988 -14816.11103382
entropy T*S EENTRO = 0.04935108
eigenvalues EBANDS = -2402.54072001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.05729476 eV
energy without entropy = -308.10664584 energy(sigma->0) = -308.07374512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1292528E+01 (-0.2257450E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1934411 magnetization
Broyden mixing:
rms(total) = 0.53013E+00 rms(broyden)= 0.53008E+00
rms(prec ) = 0.54908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
2.0106 1.0926 1.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20620.95306611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.86406724
PAW double counting = 16388.55410109 -16244.09206619
entropy T*S EENTRO = 0.01521106
eigenvalues EBANDS = -2350.71665887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.76476652 eV
energy without entropy = -306.77997758 energy(sigma->0) = -306.76983687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6027646E+00 (-0.1163722E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1675872 magnetization
Broyden mixing:
rms(total) = 0.14781E+00 rms(broyden)= 0.14774E+00
rms(prec ) = 0.16611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
2.2550 1.0432 1.0432 1.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20701.35683690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.91418806
PAW double counting = 17892.35205813 -17748.24675582
entropy T*S EENTRO = 0.04904329
eigenvalues EBANDS = -2273.43734393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.16200191 eV
energy without entropy = -306.21104520 energy(sigma->0) = -306.17834967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1051947E+00 (-0.1546710E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1591132 magnetization
Broyden mixing:
rms(total) = 0.78474E-01 rms(broyden)= 0.78445E-01
rms(prec ) = 0.96250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
2.2307 1.4711 1.0776 1.0776 0.8515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20728.82508853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85018778
PAW double counting = 18173.98066962 -18029.87244419
entropy T*S EENTRO = 0.04743449
eigenvalues EBANDS = -2246.80121160
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.05680716 eV
energy without entropy = -306.10424165 energy(sigma->0) = -306.07261866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3318921E-01 (-0.8222387E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1545270 magnetization
Broyden mixing:
rms(total) = 0.61250E-01 rms(broyden)= 0.61207E-01
rms(prec ) = 0.75338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
2.1741 1.7480 1.0459 1.0459 0.8104 0.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20746.87000375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20838754
PAW double counting = 18195.71330037 -18051.53825525
entropy T*S EENTRO = 0.02981217
eigenvalues EBANDS = -2229.13050429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.02361795 eV
energy without entropy = -306.05343012 energy(sigma->0) = -306.03355534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1014185E-01 (-0.3069318E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1562500 magnetization
Broyden mixing:
rms(total) = 0.41642E-01 rms(broyden)= 0.41630E-01
rms(prec ) = 0.56736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
2.2478 2.2478 1.1341 1.1341 1.0051 1.0051 0.5137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20756.82099372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36946445
PAW double counting = 18181.80168309 -18037.60583228
entropy T*S EENTRO = 0.04438495
eigenvalues EBANDS = -2219.36582787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.01347610 eV
energy without entropy = -306.05786106 energy(sigma->0) = -306.02827109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1037410E-01 (-0.2967927E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1507854 magnetization
Broyden mixing:
rms(total) = 0.28177E-01 rms(broyden)= 0.28163E-01
rms(prec ) = 0.39140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
2.7955 2.5186 1.0558 1.0558 1.0812 1.0812 0.8606 0.4354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20773.77616931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63009771
PAW double counting = 18160.57148917 -18016.33895469
entropy T*S EENTRO = 0.02940407
eigenvalues EBANDS = -2202.68261423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.00310200 eV
energy without entropy = -306.03250606 energy(sigma->0) = -306.01290335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1696441E-02 (-0.1311210E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1519213 magnetization
Broyden mixing:
rms(total) = 0.16876E-01 rms(broyden)= 0.16871E-01
rms(prec ) = 0.24683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
2.8671 2.5301 1.1017 1.1017 1.1482 1.1482 1.1179 0.9057 0.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20788.98891759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82206462
PAW double counting = 18148.69729983 -18004.43118596
entropy T*S EENTRO = 0.03373747
eigenvalues EBANDS = -2187.70144208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.00479844 eV
energy without entropy = -306.03853591 energy(sigma->0) = -306.01604426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1351974E-01 (-0.8068042E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1507722 magnetization
Broyden mixing:
rms(total) = 0.11556E-01 rms(broyden)= 0.11549E-01
rms(prec ) = 0.17120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
3.4182 2.4473 1.6521 1.0914 1.0914 1.0356 1.0356 0.9126 0.9126 0.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20797.89881869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88994505
PAW double counting = 18144.58949616 -18000.31974194
entropy T*S EENTRO = 0.03200475
eigenvalues EBANDS = -2178.87484879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.01831818 eV
energy without entropy = -306.05032293 energy(sigma->0) = -306.02898643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1228136E-01 (-0.2614102E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1508690 magnetization
Broyden mixing:
rms(total) = 0.80147E-02 rms(broyden)= 0.80119E-02
rms(prec ) = 0.11432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5659
4.8143 2.5512 2.2773 1.0648 1.0648 1.0866 1.0866 0.9933 0.9933 0.8511
0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20806.30295475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94490067
PAW double counting = 18136.37871446 -17992.10179890
entropy T*S EENTRO = 0.03370078
eigenvalues EBANDS = -2170.54680708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.03059954 eV
energy without entropy = -306.06430032 energy(sigma->0) = -306.04183313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1030677E-01 (-0.3545662E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1494880 magnetization
Broyden mixing:
rms(total) = 0.48878E-02 rms(broyden)= 0.48848E-02
rms(prec ) = 0.65253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
5.7309 2.6844 2.2824 1.0562 1.0562 1.2724 1.0783 1.0783 0.9678 0.9678
0.8626 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20813.36030438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98709258
PAW double counting = 18131.50928343 -17987.23074708
entropy T*S EENTRO = 0.03317992
eigenvalues EBANDS = -2163.54305606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.04090630 eV
energy without entropy = -306.07408622 energy(sigma->0) = -306.05196628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7854304E-02 (-0.1063059E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1495520 magnetization
Broyden mixing:
rms(total) = 0.37225E-02 rms(broyden)= 0.37194E-02
rms(prec ) = 0.47222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6058
5.8231 2.7563 2.2541 1.4470 1.0821 1.0821 1.1631 1.1631 1.0294 1.0294
0.8020 0.8020 0.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20815.48165180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98249190
PAW double counting = 18129.47819118 -17985.19842173
entropy T*S EENTRO = 0.03202619
eigenvalues EBANDS = -2161.42504162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.04876061 eV
energy without entropy = -306.08078680 energy(sigma->0) = -306.05943601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6468866E-02 (-0.4632539E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1497627 magnetization
Broyden mixing:
rms(total) = 0.35388E-02 rms(broyden)= 0.35376E-02
rms(prec ) = 0.42096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6788
6.6657 2.9355 2.3856 2.1305 1.0814 1.0814 0.9019 0.9019 1.1057 1.1057
0.9619 0.9619 0.8414 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20816.38473814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97722456
PAW double counting = 18132.28989075 -17988.01018333
entropy T*S EENTRO = 0.03095741
eigenvalues EBANDS = -2160.52202600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.05522948 eV
energy without entropy = -306.08618689 energy(sigma->0) = -306.06554861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4377922E-02 (-0.2578698E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1496907 magnetization
Broyden mixing:
rms(total) = 0.20875E-02 rms(broyden)= 0.20873E-02
rms(prec ) = 0.25626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7570
7.3275 3.6524 2.3219 2.3219 1.0153 1.0153 1.0703 1.0703 1.1990 1.1990
0.9298 0.9298 0.9302 0.9302 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20817.12833833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97349772
PAW double counting = 18135.11080341 -17990.83156622
entropy T*S EENTRO = 0.03102069
eigenvalues EBANDS = -2159.77866993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.05960740 eV
energy without entropy = -306.09062809 energy(sigma->0) = -306.06994763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3231889E-02 (-0.3089260E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1496028 magnetization
Broyden mixing:
rms(total) = 0.14090E-02 rms(broyden)= 0.14076E-02
rms(prec ) = 0.16246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7618
7.5406 3.9601 2.3672 2.2439 1.6197 0.9630 0.9630 1.0904 1.0904 0.4419
1.0781 1.0781 0.9326 0.9326 0.9975 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20817.40544542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96566114
PAW double counting = 18136.93733665 -17992.65839360
entropy T*S EENTRO = 0.03131691
eigenvalues EBANDS = -2159.49696023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.06283929 eV
energy without entropy = -306.09415620 energy(sigma->0) = -306.07327826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1180359E-02 (-0.6230849E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1496388 magnetization
Broyden mixing:
rms(total) = 0.97902E-03 rms(broyden)= 0.97859E-03
rms(prec ) = 0.11182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7740
7.7354 4.2756 2.4313 2.4313 1.8817 1.0047 1.0047 1.1127 1.1127 0.4419
1.1512 1.1512 0.8407 0.8407 0.9525 0.9525 0.8380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20817.45313340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96325183
PAW double counting = 18137.74436483 -17993.46527422
entropy T*S EENTRO = 0.03136302
eigenvalues EBANDS = -2159.44823697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.06401965 eV
energy without entropy = -306.09538267 energy(sigma->0) = -306.07447399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5930199E-03 (-0.3566624E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1496977 magnetization
Broyden mixing:
rms(total) = 0.86450E-03 rms(broyden)= 0.86409E-03
rms(prec ) = 0.95569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7967
7.8187 4.8575 2.5425 2.5425 1.7802 0.9777 0.9777 0.4419 1.2267 1.2267
1.0737 1.0737 1.0302 1.0302 0.9505 0.9505 0.9199 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20817.48096643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96175224
PAW double counting = 18137.40243735 -17993.12297116
entropy T*S EENTRO = 0.03131335
eigenvalues EBANDS = -2159.41982329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.06461267 eV
energy without entropy = -306.09592602 energy(sigma->0) = -306.07505045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3139098E-03 (-0.1157543E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1496395 magnetization
Broyden mixing:
rms(total) = 0.41728E-03 rms(broyden)= 0.41706E-03
rms(prec ) = 0.49624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8024
7.9796 5.0635 2.6713 2.6713 1.9217 1.4598 1.0047 1.0047 1.1436 1.1436
0.4419 1.0396 1.0396 0.9489 0.9489 1.0660 0.9528 0.8716 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20817.51534403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96132334
PAW double counting = 18137.03736377 -17992.75798009
entropy T*S EENTRO = 0.03115853
eigenvalues EBANDS = -2159.38509337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.06492657 eV
energy without entropy = -306.09608511 energy(sigma->0) = -306.07531275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1921535E-03 (-0.1026036E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1495927 magnetization
Broyden mixing:
rms(total) = 0.30869E-03 rms(broyden)= 0.30842E-03
rms(prec ) = 0.36308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8138
8.0850 5.3585 2.7257 2.7257 1.7762 1.7762 1.1761 1.1761 1.0514 1.0514
1.1139 1.1139 0.4419 0.9757 0.9757 1.0023 1.0023 0.9156 0.9159 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20817.55295644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96140279
PAW double counting = 18136.50560264 -17992.22631011
entropy T*S EENTRO = 0.03118309
eigenvalues EBANDS = -2159.34768597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.06511873 eV
energy without entropy = -306.09630182 energy(sigma->0) = -306.07551309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1027340E-03 (-0.3098090E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1495952 magnetization
Broyden mixing:
rms(total) = 0.16190E-03 rms(broyden)= 0.16187E-03
rms(prec ) = 0.21146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8678
8.4699 5.6833 3.3102 2.4670 2.1082 2.1082 1.0229 1.0229 1.1661 1.1661
0.4419 1.2274 1.2274 1.1349 1.1349 0.9209 0.9209 0.9748 0.9748 0.8706
0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20817.57460993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96148425
PAW double counting = 18136.34069946 -17992.06139174
entropy T*S EENTRO = 0.03116287
eigenvalues EBANDS = -2159.32621164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.06522146 eV
energy without entropy = -306.09638433 energy(sigma->0) = -306.07560908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9964713E-04 (-0.5430930E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1496352 magnetization
Broyden mixing:
rms(total) = 0.24671E-03 rms(broyden)= 0.24663E-03
rms(prec ) = 0.26433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8310
8.5059 5.8425 3.3614 2.4091 2.4091 1.7981 1.0575 1.0575 1.1009 1.1009
0.4419 1.1342 1.1342 1.2148 1.2148 0.9182 0.9182 1.0706 0.9309 0.9309
0.8654 0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20817.60522249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96154774
PAW double counting = 18136.08683110 -17991.80752536
entropy T*S EENTRO = 0.03118855
eigenvalues EBANDS = -2159.29578592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.06532111 eV
energy without entropy = -306.09650966 energy(sigma->0) = -306.07571729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1432233E-04 (-0.1210769E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1496279 magnetization
Broyden mixing:
rms(total) = 0.10639E-03 rms(broyden)= 0.10636E-03
rms(prec ) = 0.12606E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8640
8.4965 6.1703 3.5909 2.5010 2.5010 1.7320 1.7320 1.3252 1.3252 1.0322
1.0322 1.1547 1.1547 0.4419 1.0483 1.0483 0.9464 0.9464 0.9764 0.9764
0.9995 0.8704 0.8704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20817.60895983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96164129
PAW double counting = 18136.12698326 -17991.84772840
entropy T*S EENTRO = 0.03118239
eigenvalues EBANDS = -2159.29209941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.06533543 eV
energy without entropy = -306.09651782 energy(sigma->0) = -306.07572956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3199570E-04 (-0.3142920E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1495846 magnetization
Broyden mixing:
rms(total) = 0.26284E-03 rms(broyden)= 0.26270E-03
rms(prec ) = 0.27374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8396
8.5889 6.3273 3.7914 2.5070 2.5070 1.8491 1.8491 1.1465 1.1465 1.0451
1.0451 0.4419 1.1727 1.1727 0.9463 0.9463 1.0497 1.0497 1.0830 0.9406
0.9406 0.8865 0.8865 0.8314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20817.61765423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96182947
PAW double counting = 18136.25011695 -17991.97090691
entropy T*S EENTRO = 0.03119440
eigenvalues EBANDS = -2159.28359238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.06536743 eV
energy without entropy = -306.09656183 energy(sigma->0) = -306.07576556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7773418E-05 (-0.5650833E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1495846 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.32193968
-Hartree energ DENC = -20817.61995062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96173715
PAW double counting = 18136.23597414 -17991.95671118
entropy T*S EENTRO = 0.03119697
eigenvalues EBANDS = -2159.28126694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.06537520 eV
energy without entropy = -306.09657218 energy(sigma->0) = -306.07577419
--------------------------------------------------------------------------------------------------------
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 -57.9306 2 -57.6516 3 -58.0767 4 -57.9536 5 -62.5275
6 -57.9715 7 -93.2969 8 -93.7755 9 -92.9480 10 -93.7818
11 -92.7431 12 -94.1611 13 -93.5114 14 -93.6304 15 -93.0331
16 -93.1670 17 -79.2679 18 -79.4701 19 -80.5491 20 -80.2796
21 -78.7935 22 -80.0791 23 -80.7072 24 -80.4394 25 -71.8233
26 -72.3645 27 -75.9924 28 -72.2895 29 -72.9008 30 -72.4071
31 -41.8633 32 -41.7262 33 -42.5463 34 -41.4680 35 -41.3614
36 -41.5903 37 -41.6624 38 -41.7551 39 -41.6797 40 -45.4649
41 -45.2121 42 -39.0969 43 -39.4896 44 -39.7201 45 -39.6102
46 -39.8434 47 -40.2440 48 -43.1267 49 -43.3303 50 -36.6476
51 -65.0084 52 -41.6320 53 -41.5168 54 -41.6005 55 -47.3088
56 -79.3867 57 -41.6396 58 -41.8570 59 -41.7352 60 -41.7733
61 -44.5840 62 -44.0310 63 -40.5636 64 -40.4540 65 -40.2755
66 -40.1908 67 -40.0694 68 -39.7330 69 -43.2870 70 -43.1762
71 -42.9329 72 -43.2230
E-fermi : -2.2642 XC(G=0): -1.0444 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.7155 2.00000
2 -25.2530 2.00000
3 -25.0833 2.00000
4 -24.6371 2.00000
5 -24.2873 2.00000
6 -23.9789 2.00000
7 -23.6220 2.00000
8 -22.9959 2.00000
9 -22.1114 2.00000
10 -21.9293 2.00000
11 -21.0425 2.00000
12 -20.5832 2.00000
13 -20.5635 2.00000
14 -20.0121 2.00000
15 -19.0122 2.00000
16 -17.3012 2.00000
17 -17.2514 2.00000
18 -16.7819 2.00000
19 -16.4605 2.00000
20 -16.4359 2.00000
21 -13.9690 2.00000
22 -13.8326 2.00000
23 -13.3181 2.00000
24 -13.2803 2.00000
25 -13.1555 2.00000
26 -12.9610 2.00000
27 -12.7713 2.00000
28 -12.7008 2.00000
29 -12.4422 2.00000
30 -12.2674 2.00000
31 -12.1191 2.00000
32 -11.9496 2.00000
33 -11.5693 2.00000
34 -11.4790 2.00000
35 -11.3538 2.00000
36 -11.1934 2.00000
37 -10.8518 2.00000
38 -10.6044 2.00000
39 -10.5682 2.00000
40 -10.2773 2.00000
41 -10.2536 2.00000
42 -10.1308 2.00000
43 -9.9314 2.00000
44 -9.8907 2.00000
45 -9.8394 2.00000
46 -9.8131 2.00000
47 -9.7656 2.00000
48 -9.5529 2.00000
49 -9.5369 2.00000
50 -9.5270 2.00000
51 -9.3945 2.00000
52 -9.3004 2.00000
53 -9.2668 2.00000
54 -9.1808 2.00000
55 -8.9951 2.00000
56 -8.8983 2.00000
57 -8.8379 2.00000
58 -8.7220 2.00000
59 -8.6120 2.00000
60 -8.5767 2.00000
61 -8.3557 2.00000
62 -8.3342 2.00000
63 -8.2080 2.00000
64 -8.1620 2.00000
65 -8.0093 2.00000
66 -7.9430 2.00000
67 -7.8852 2.00000
68 -7.7702 2.00000
69 -7.7315 2.00000
70 -7.6963 2.00000
71 -7.5099 2.00000
72 -7.4340 2.00000
73 -7.3892 2.00000
74 -7.3254 2.00000
75 -7.3068 2.00000
76 -7.2734 2.00000
77 -7.2257 2.00000
78 -6.8990 2.00000
79 -6.8734 2.00000
80 -6.7536 2.00000
81 -6.6141 2.00000
82 -6.5326 2.00000
83 -6.4496 2.00000
84 -6.3777 2.00000
85 -5.9824 2.00000
86 -5.9409 2.00000
87 -5.7892 2.00000
88 -5.7272 2.00000
89 -5.5036 2.00000
90 -5.3069 2.00000
91 -5.1340 2.00000
92 -2.4443 2.02300
93 -2.0841 -0.02300
94 -1.1620 -0.00000
95 -1.0715 -0.00000
96 -0.7707 -0.00000
97 -0.6123 -0.00000
98 -0.5317 -0.00000
99 -0.3355 -0.00000
100 -0.2750 -0.00000
101 -0.2134 -0.00000
102 -0.0771 -0.00000
103 -0.0531 -0.00000
104 0.0672 -0.00000
105 0.1065 -0.00000
106 0.1315 -0.00000
107 0.2643 -0.00000
108 0.2774 -0.00000
109 0.3206 -0.00000
110 0.3465 -0.00000
111 0.3612 -0.00000
112 0.4530 -0.00000
113 0.5282 -0.00000
114 0.5705 -0.00000
115 0.5948 -0.00000
116 0.6054 -0.00000
117 0.6505 -0.00000
118 0.6809 -0.00000
119 0.7031 -0.00000
120 0.7359 -0.00000
121 0.7696 -0.00000
122 0.7762 -0.00000
123 0.8152 -0.00000
124 0.8409 -0.00000
125 0.8682 -0.00000
126 0.8849 -0.00000
127 0.9312 -0.00000
128 0.9507 -0.00000
129 0.9933 -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
10.199 13.563 0.001 0.002 -0.001 -0.003 -0.008 0.004
13.563 18.035 0.001 0.003 -0.002 -0.004 -0.011 0.006
0.001 0.001 -4.336 0.001 -0.002 8.486 -0.003 0.004
0.002 0.003 0.001 -4.333 0.001 -0.003 8.480 -0.001
-0.001 -0.002 -0.002 0.001 -4.329 0.004 -0.001 8.474
-0.003 -0.004 8.486 -0.003 0.004 -18.744 0.005 -0.007
-0.008 -0.011 -0.003 8.480 -0.001 0.005 -18.734 0.003
0.004 0.006 0.004 -0.001 8.474 -0.007 0.003 -18.721
total augmentation occupancy for first ion, spin component: 1
7.042 -2.952 0.084 0.178 -0.052 0.012 0.026 -0.009
-2.952 1.265 -0.064 -0.138 0.049 -0.007 -0.014 0.005
0.084 -0.064 1.574 -0.005 0.002 0.135 -0.004 0.005
0.178 -0.138 -0.005 1.560 -0.003 -0.004 0.127 -0.002
-0.052 0.049 0.002 -0.003 1.568 0.005 -0.002 0.120
0.012 -0.007 0.135 -0.004 0.005 0.012 -0.001 0.001
0.026 -0.014 -0.004 0.127 -0.002 -0.001 0.011 -0.000
-0.009 0.005 0.005 -0.002 0.120 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 5330.30919 3934.59509 5299.40499 673.67690 -557.40866 1502.06153
Hartree 7157.15567 6080.52539 7579.93974 527.86797 -393.01358 1361.76889
E(xc) -722.45817 -723.09013 -723.48211 0.68906 -0.28917 0.49712
Local -14448.36351-11935.54720-14807.79952 -1174.58437 851.10656 -2856.91220
n-local -69.21870 -72.91337 -72.22410 -0.64699 -2.35807 1.40058
augment 10.06270 10.96090 10.78966 -0.68967 1.56078 -0.21106
Kinetic 2730.26990 2756.18525 2759.95593 -13.68378 24.37229 -15.34504
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5198149 63.4786815 59.3473377 12.6291261 -76.0298364 -6.7401791
in kB 0.0925373 11.3004560 10.5649955 2.2482333 -13.5348089 -1.1998847
external PRESSURE = 7.3193296 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.381E+02 0.461E+02 0.745E-01 -.415E+02 -.479E+02 0.119E+01 0.281E+01 0.146E+01 -.110E+01 -.180E-05 0.173E-04 -.217E-04
0.729E+01 0.371E+01 0.541E+02 -.788E+01 -.165E+01 -.571E+02 0.510E+00 -.191E+01 0.260E+01 -.428E-06 -.646E-05 -.232E-04
0.347E+02 -.137E+01 -.303E+02 -.364E+02 0.296E+01 0.304E+02 0.205E+01 -.185E+01 0.892E-02 0.146E-04 0.554E-04 -.194E-04
0.208E+02 0.564E+02 -.267E+02 -.218E+02 -.583E+02 0.270E+02 0.115E+01 0.257E+01 -.427E+00 0.163E-04 0.261E-04 -.424E-04
-.345E+02 -.536E+02 -.602E+02 0.357E+02 0.588E+02 0.619E+02 -.180E+01 -.595E+01 -.218E+01 0.112E-04 0.832E-04 -.432E-04
-.743E+02 0.543E+02 -.454E+02 0.778E+02 -.571E+02 0.463E+02 -.496E+01 0.341E+01 -.141E+01 0.557E-04 -.192E-04 -.341E-04
-.713E+02 0.838E+01 0.612E+02 0.757E+02 -.676E+01 -.650E+02 -.490E+01 -.193E+01 0.422E+01 0.297E-04 0.430E-04 -.297E-04
-.413E+02 0.775E+02 -.402E+02 0.439E+02 -.825E+02 0.455E+02 -.244E+01 0.470E+01 -.511E+01 0.169E-04 0.237E-04 0.183E-04
-----------------------------------------------------------------------------------------------
0.303E+02 -.650E+02 -.427E+02 0.298E-12 -.369E-12 -.334E-12 -.303E+02 0.650E+02 0.426E+02 0.596E-03 -.229E-02 0.416E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.17565 10.56851 4.75930 -0.101758 0.178471 -0.021970
7.78689 8.01471 3.89656 0.168867 0.346125 0.105741
3.85107 9.14195 3.20362 0.161359 -0.284738 -0.176166
19.16305 12.65469 7.50419 0.701072 -0.810544 -0.316245
16.06223 11.58158 6.78042 49.979167 31.333739 -38.354487
18.10078 15.46515 7.57266 -0.412846 -0.070844 0.398915
7.80468 9.87044 4.07530 1.701620 1.205773 0.193070
4.80462 10.74716 3.49520 -0.805439 0.234848 -0.447286
10.60765 10.76824 5.20442 0.536832 -0.068617 -0.938809
13.56489 9.61096 5.61274 -0.522393 -0.761116 -0.355459
11.02208 8.47312 7.14352 0.115074 0.952323 -2.070635
18.04311 11.35396 6.48709 2.244789 0.698378 -2.387539
19.41476 14.39927 6.86032 -0.284482 -0.669201 0.612909
19.24795 8.36702 6.64994 -0.725593 1.646127 0.661298
17.36368 6.32654 5.68679 0.946141 -0.648328 -0.213349
17.23529 7.37513 8.56652 -2.478840 -1.057722 -0.994675
8.31625 10.84310 2.76641 -3.106346 -0.949581 -0.721801
9.06412 10.10420 5.18740 0.106062 0.207373 -0.256937
5.56762 11.21644 2.06448 1.448657 -1.413764 2.170549
3.71095 12.00391 3.74182 2.255356 0.042962 -0.924803
18.77361 11.49300 4.74433 -1.222093 3.547919 3.457668
18.63161 9.92146 7.08561 0.102138 -0.958700 -0.550643
19.18233 14.27613 5.22040 0.773397 1.193931 -1.278050
20.91989 15.03621 7.11095 0.698467 2.868646 1.913054
11.75084 9.59670 5.90236 0.797333 -0.267347 0.512273
10.17438 9.31087 8.33685 -0.552708 -0.548841 -0.017095
14.94568 10.98619 6.34652 -5.258704 -280.365844 199.026190
17.95456 7.30047 7.00980 0.307765 -0.174692 -0.626411
18.23013 7.66928 9.84183 3.571910 0.835973 2.711666
18.48681 5.07253 5.16636 -0.174772 1.037731 -0.591187
5.82655 9.94237 5.61094 0.074750 0.228000 -0.239937
6.36802 11.60259 5.13853 0.051508 -0.450287 -0.077934
7.42932 10.94521 2.18114 2.247760 0.102815 1.280235
7.68102 7.61945 4.92027 -0.061677 -0.117251 -0.096056
8.76085 7.68083 3.50727 -0.099431 -0.024545 -0.043451
6.98241 7.64371 3.26901 -0.264874 -0.289394 -0.233822
3.03813 9.20959 2.43821 0.466060 0.116818 0.379977
3.41005 8.72088 4.13159 0.147382 0.128431 -0.228660
4.60308 8.40637 2.82652 -0.414492 0.142781 0.159083
5.07252 11.65041 1.41320 -1.403315 1.208277 -1.767513
2.90039 11.89316 4.19049 -1.682121 -0.393240 1.000864
11.10134 11.16013 3.76663 -0.415894 -0.350700 1.054127
10.57912 11.98807 6.05980 -0.125283 0.023570 0.024041
14.03631 8.09265 6.32998 -0.400849 2.363747 -1.017397
13.62291 9.82170 4.07133 0.290895 -0.657427 1.182275
10.07757 7.56573 6.42720 0.049074 -0.040884 0.127114
12.17760 7.80192 7.66999 0.675234 -0.590490 0.571103
9.20730 9.59733 8.19680 0.296809 0.222064 0.333346
10.74376 9.79171 9.00532 -0.199494 0.649059 0.644765
14.89262 11.79418 4.77907 -0.307200 0.897293 -1.763440
15.66240 11.30526 7.20416 -44.160532 -26.701361 46.916756
19.24280 12.70888 8.63185 -0.755543 -0.280168 -0.774987
20.08271 12.03825 7.25606 -0.367569 0.614923 0.062741
18.90443 12.62724 4.74306 -0.356695 -3.651492 -0.293636
15.97274 10.94571 7.78550 5.014316 0.307530 3.160679
14.94747 11.31285 6.10747 -5.901266 276.717682 -208.508263
15.96567 12.90589 7.00400 0.324232 -3.572268 -0.176397
18.08685 16.44866 7.09179 -0.153965 0.226444 0.126615
18.12062 15.54885 8.68515 -0.018684 0.064606 -0.556256
17.18169 14.91696 7.28080 -0.072799 0.354325 0.184162
19.60597 15.02193 4.69182 -0.690500 -1.224238 0.616126
20.97472 15.91960 7.70719 -0.267217 -2.925099 -1.929893
19.64202 8.30062 5.24104 -0.025120 0.009853 -0.458978
20.43976 8.04614 7.46615 0.126191 0.226861 0.227970
16.15003 5.69690 6.17479 -0.595882 -0.321528 0.165890
17.14600 7.18558 4.51498 -0.078424 0.151950 -0.308919
16.13478 8.44451 8.57429 0.383129 -0.267127 0.132970
16.61816 5.98186 8.78288 0.144580 0.661826 -0.114638
18.51379 8.62001 10.17151 -0.640828 -0.758963 -0.480246
19.08507 7.07554 10.06644 -1.527849 0.545848 -0.476394
19.25152 5.37641 4.53566 -0.495400 -0.302034 0.446616
18.83315 4.44151 5.87354 0.220953 -0.326647 0.229575
-----------------------------------------------------------------------------------
total drift: 0.053851 0.002831 -0.010814
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -306.0653752010 eV
energy without entropy= -306.0965721753 energy(sigma->0) = -306.07577419
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.669 1.472 0.013 2.154
2 0.673 1.510 0.017 2.200
3 0.669 1.480 0.016 2.165
4 0.667 1.429 0.013 2.109
5 0.738 1.701 0.088 2.527
6 0.672 1.509 0.017 2.198
7 0.668 0.919 0.293 1.880
8 0.668 0.933 0.302 1.902
9 0.671 0.919 0.238 1.828
10 0.673 0.777 0.127 1.577
11 0.687 0.994 0.235 1.915
12 0.665 0.810 0.232 1.707
13 0.677 0.981 0.335 1.993
14 0.680 0.956 0.248 1.884
15 0.685 0.992 0.232 1.909
16 0.680 1.003 0.271 1.955
17 1.258 2.864 0.009 4.131
18 1.236 2.941 0.005 4.182
19 1.239 2.980 0.011 4.230
20 1.241 2.965 0.011 4.217
21 1.271 2.766 0.006 4.044
22 1.238 2.934 0.005 4.176
23 1.245 2.936 0.010 4.190
24 1.248 2.896 0.008 4.152
25 0.976 2.119 0.005 3.100
26 0.957 2.269 0.013 3.240
27 1.162 2.648 0.043 3.853
28 0.977 2.224 0.006 3.207
29 0.967 2.228 0.013 3.207
30 0.967 2.210 0.014 3.191
31 0.157 0.002 0.000 0.159
32 0.155 0.002 0.000 0.157
33 0.129 0.004 0.000 0.133
34 0.161 0.002 0.000 0.163
35 0.160 0.002 0.000 0.163
36 0.165 0.002 0.000 0.167
37 0.158 0.002 0.000 0.160
38 0.160 0.002 0.000 0.162
39 0.158 0.002 0.000 0.160
40 0.168 0.007 0.001 0.176
41 0.166 0.007 0.001 0.173
42 0.142 0.001 0.000 0.142
43 0.152 0.001 0.000 0.153
44 0.126 0.000 0.000 0.126
45 0.137 0.001 0.000 0.138
46 0.151 0.001 0.000 0.152
47 0.158 0.001 0.000 0.159
48 0.158 0.004 0.000 0.163
49 0.164 0.004 0.000 0.169
50 0.124 0.000 0.000 0.124
51 0.337 0.021 0.001 0.358
52 0.154 0.002 0.000 0.156
53 0.154 0.002 0.000 0.156
54 0.116 0.003 0.000 0.119
55 0.144 0.004 0.000 0.148
56 0.558 0.046 0.003 0.607
57 0.124 0.001 0.000 0.125
58 0.162 0.002 0.000 0.165
59 0.158 0.002 0.000 0.160
60 0.160 0.002 0.000 0.162
61 0.143 0.005 0.000 0.149
62 0.130 0.004 0.000 0.134
63 0.154 0.001 0.000 0.154
64 0.153 0.001 0.000 0.154
65 0.156 0.001 0.000 0.157
66 0.153 0.001 0.000 0.154
67 0.148 0.001 0.000 0.149
68 0.147 0.001 0.000 0.148
69 0.153 0.004 0.000 0.157
70 0.149 0.003 0.000 0.153
71 0.156 0.004 0.000 0.160
72 0.164 0.004 0.000 0.168
--------------------------------------------------
tot 33.75 55.52 2.85 92.12
total amount of memory used by VASP MPI-rank0 562998. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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): 703.875
User time (sec): 637.235
System time (sec): 66.640
Elapsed time (sec): 706.013
Maximum memory used (kb): 1292820.
Average memory used (kb): N/A
Minor page faults: 362440
Major page faults: 0
Voluntary context switches: 12251