iterations/neb0_image05_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 13:21:27
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 0.207 0.528 0.319- 31 1.11 32 1.12 7 1.90 8 1.92
2 0.259 0.400 0.260- 36 1.08 34 1.10 35 1.10 7 1.87
3 0.128 0.459 0.215- 37 1.12 38 1.12 39 1.13 8 1.88
4 0.625 0.634 0.500- 52 1.17 53 1.25 13 1.91 12 2.09
5 0.517 0.577 0.414- 27 1.13 12 2.25
6 0.601 0.774 0.502- 58 1.08 60 1.08 59 1.10 13 1.77
7 0.261 0.493 0.272- 18 1.62 17 1.69 2 1.87 1 1.90
8 0.160 0.538 0.234- 20 1.68 19 1.70 3 1.88 1 1.92
9 0.357 0.539 0.350- 43 1.46 42 1.60 25 1.77 18 1.79
10 0.460 0.479 0.401- 25 1.93
11 0.368 0.427 0.481- 47 1.44 46 1.55 26 1.62 25 1.84
12 0.592 0.564 0.420- 22 1.77 4 2.09 27 2.12 5 2.25
13 0.643 0.720 0.456- 24 1.65 23 1.65 6 1.77 4 1.91
14 0.640 0.419 0.448- 64 1.46 63 1.62 22 1.69 28 1.72
15 0.585 0.317 0.388- 28 1.45 30 1.48 65 1.56 66 1.67
16 0.568 0.369 0.564- 67 1.35 68 1.50 28 1.81
17 0.275 0.540 0.182- 33 1.04 7 1.69
18 0.302 0.503 0.339- 7 1.62 9 1.79
19 0.186 0.560 0.137- 40 0.93 8 1.70
20 0.125 0.603 0.249- 41 0.94 8 1.68
21 0.631 0.569 0.294-
22 0.616 0.494 0.471- 14 1.69 12 1.77
23 0.645 0.709 0.347- 61 0.98 13 1.65
24 0.694 0.747 0.480- 62 1.09 13 1.65
25 0.396 0.485 0.403- 9 1.77 11 1.84 10 1.93
26 0.339 0.465 0.556- 49 1.00 48 1.04 11 1.62
27 0.528 0.546 0.474- 55 0.77 5 1.13 12 2.12
28 0.597 0.363 0.460- 15 1.45 14 1.72 16 1.81
29 0.619 0.391 0.676- 69 0.56 70 0.66
30 0.613 0.262 0.350- 72 1.17 71 1.28 15 1.48
31 0.194 0.497 0.375- 1 1.11
32 0.213 0.580 0.344- 1 1.12
33 0.245 0.547 0.146- 17 1.04
34 0.256 0.381 0.328- 2 1.10
35 0.292 0.384 0.236- 2 1.10
36 0.233 0.381 0.218- 2 1.08
37 0.101 0.462 0.164- 3 1.12
38 0.113 0.437 0.278- 3 1.12
39 0.154 0.422 0.190- 3 1.13
40 0.171 0.583 0.094- 19 0.93
41 0.097 0.596 0.278- 20 0.94
42 0.373 0.561 0.254- 9 1.60
43 0.351 0.600 0.402- 9 1.46
44 0.468 0.382 0.441-
45 0.461 0.522 0.290-
46 0.338 0.382 0.422- 11 1.55
47 0.407 0.390 0.509- 11 1.44
48 0.306 0.478 0.544- 26 1.04
49 0.358 0.488 0.600- 26 1.00
50 0.517 0.600 0.329-
51 0.573 0.552 0.550-
52 0.632 0.633 0.576- 4 1.17
53 0.651 0.589 0.475- 4 1.25
54 0.636 0.634 0.309-
55 0.507 0.525 0.479- 27 0.77
56 0.472 0.581 0.350-
57 0.525 0.660 0.441-
58 0.603 0.822 0.471- 6 1.08
59 0.604 0.776 0.575- 6 1.10
60 0.571 0.748 0.484- 6 1.08
61 0.654 0.751 0.318- 23 0.98
62 0.696 0.794 0.517- 24 1.09
63 0.656 0.415 0.346- 14 1.62
64 0.680 0.402 0.499- 14 1.46
65 0.538 0.287 0.407- 15 1.56
66 0.571 0.361 0.298- 15 1.67
67 0.539 0.420 0.571- 16 1.35
68 0.556 0.298 0.587- 16 1.50
69 0.617 0.418 0.669- 29 0.56
70 0.629 0.362 0.669- 29 0.66
71 0.645 0.271 0.296- 30 1.28
72 0.629 0.222 0.398- 30 1.17
-----------------------------------------------------------------------------
| |
| 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)
0.206572610 0.527937190 0.319253190
0.259095270 0.400327140 0.260194400
0.127555050 0.458516190 0.215366650
0.624788510 0.634298500 0.499673940
0.517490640 0.576616920 0.414315400
0.601499530 0.773565790 0.501923070
0.260519930 0.493124440 0.272455960
0.159764880 0.538269370 0.233529860
0.356722130 0.538547020 0.350306380
0.460025340 0.479016060 0.401053240
0.368306530 0.427143460 0.480539600
0.591955830 0.564446760 0.419828830
0.642723160 0.720192180 0.456291130
0.640099100 0.419255830 0.448417040
0.585431910 0.316978440 0.387987650
0.567610920 0.368877580 0.564354220
0.274551330 0.539512270 0.182231830
0.302404440 0.503109380 0.338968320
0.186356470 0.559851320 0.137499440
0.124561230 0.602542130 0.248771570
0.631328580 0.568616410 0.294121740
0.616404100 0.493803460 0.471161310
0.645457330 0.709284010 0.347085730
0.693580530 0.746548570 0.479833320
0.395873130 0.485037590 0.402646210
0.339033480 0.464854760 0.555633480
0.527849230 0.546336140 0.474380060
0.597347330 0.362588510 0.459600690
0.618885220 0.390804150 0.676031940
0.613160500 0.262499740 0.350228060
0.193869030 0.496981350 0.375228670
0.212633920 0.579984370 0.343516820
0.245308000 0.546719520 0.146033500
0.256066440 0.380691070 0.328125060
0.291723400 0.383859310 0.235554480
0.232858900 0.380802450 0.218424890
0.100894660 0.462271700 0.163775240
0.112823160 0.437366440 0.277780870
0.153576650 0.422300790 0.190251240
0.170679660 0.582759850 0.094043070
0.096949310 0.596433750 0.277844640
0.373187880 0.561377850 0.253506720
0.351430890 0.599997730 0.401803380
0.467889150 0.381944930 0.440949210
0.461308120 0.521603360 0.290090110
0.338136940 0.381897320 0.421721750
0.406907450 0.390486650 0.509266750
0.305896420 0.477840190 0.544268780
0.358086080 0.488401630 0.600304170
0.516879500 0.599949040 0.329353480
0.573377910 0.552061980 0.549900700
0.632210990 0.632685890 0.576083270
0.651019580 0.589340860 0.475194890
0.635571500 0.634179140 0.309483890
0.506726110 0.525002820 0.479345300
0.472226920 0.580648300 0.350011530
0.524953250 0.659676500 0.441380900
0.602671610 0.822052480 0.470893150
0.603976660 0.776489300 0.574838170
0.571169030 0.747545350 0.484421240
0.654048560 0.751313600 0.317616720
0.696056120 0.793597310 0.516620540
0.656100510 0.415484510 0.345544070
0.679645420 0.401551940 0.499416350
0.538148570 0.287189830 0.406553100
0.570641250 0.360568670 0.297789930
0.538685090 0.420082170 0.570798460
0.556159650 0.297622750 0.586901950
0.616680010 0.418007750 0.669015690
0.629342600 0.362229280 0.668724370
0.645410460 0.271449250 0.295908860
0.628796630 0.222353110 0.397837900
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)
0.20657261 0.52793719 0.31925319
0.25909527 0.40032714 0.26019440
0.12755505 0.45851619 0.21536665
0.62478851 0.63429850 0.49967394
0.51749064 0.57661692 0.41431540
0.60149953 0.77356579 0.50192307
0.26051993 0.49312444 0.27245596
0.15976488 0.53826937 0.23352986
0.35672213 0.53854702 0.35030638
0.46002534 0.47901606 0.40105324
0.36830653 0.42714346 0.48053960
0.59195583 0.56444676 0.41982883
0.64272316 0.72019218 0.45629113
0.64009910 0.41925583 0.44841704
0.58543191 0.31697844 0.38798765
0.56761092 0.36887758 0.56435422
0.27455133 0.53951227 0.18223183
0.30240444 0.50310938 0.33896832
0.18635647 0.55985132 0.13749944
0.12456123 0.60254213 0.24877157
0.63132858 0.56861641 0.29412174
0.61640410 0.49380346 0.47116131
0.64545733 0.70928401 0.34708573
0.69358053 0.74654857 0.47983332
0.39587313 0.48503759 0.40264621
0.33903348 0.46485476 0.55563348
0.52784923 0.54633614 0.47438006
0.59734733 0.36258851 0.45960069
0.61888522 0.39080415 0.67603194
0.61316050 0.26249974 0.35022806
0.19386903 0.49698135 0.37522867
0.21263392 0.57998437 0.34351682
0.24530800 0.54671952 0.14603350
0.25606644 0.38069107 0.32812506
0.29172340 0.38385931 0.23555448
0.23285890 0.38080245 0.21842489
0.10089466 0.46227170 0.16377524
0.11282316 0.43736644 0.27778087
0.15357665 0.42230079 0.19025124
0.17067966 0.58275985 0.09404307
0.09694931 0.59643375 0.27784464
0.37318788 0.56137785 0.25350672
0.35143089 0.59999773 0.40180338
0.46788915 0.38194493 0.44094921
0.46130812 0.52160336 0.29009011
0.33813694 0.38189732 0.42172175
0.40690745 0.39048665 0.50926675
0.30589642 0.47784019 0.54426878
0.35808608 0.48840163 0.60030417
0.51687950 0.59994904 0.32935348
0.57337791 0.55206198 0.54990070
0.63221099 0.63268589 0.57608327
0.65101958 0.58934086 0.47519489
0.63557150 0.63417914 0.30948389
0.50672611 0.52500282 0.47934530
0.47222692 0.58064830 0.35001153
0.52495325 0.65967650 0.44138090
0.60267161 0.82205248 0.47089315
0.60397666 0.77648930 0.57483817
0.57116903 0.74754535 0.48442124
0.65404856 0.75131360 0.31761672
0.69605612 0.79359731 0.51662054
0.65610051 0.41548451 0.34554407
0.67964542 0.40155194 0.49941635
0.53814857 0.28718983 0.40655310
0.57064125 0.36056867 0.29778993
0.53868509 0.42008217 0.57079846
0.55615965 0.29762275 0.58690195
0.61668001 0.41800775 0.66901569
0.62934260 0.36222928 0.66872437
0.64541046 0.27144925 0.29590886
0.62879663 0.22235311 0.39783790
position of ions in cartesian coordinates (Angst):
6.19717830 10.55874380 4.78879785
7.77285810 8.00654280 3.90291600
3.82665150 9.17032380 3.23049975
18.74365530 12.68597000 7.49510910
15.52471920 11.53233840 6.21473100
18.04498590 15.47131580 7.52884605
7.81559790 9.86248880 4.08683940
4.79294640 10.76538740 3.50294790
10.70166390 10.77094040 5.25459570
13.80076020 9.58032120 6.01579860
11.04919590 8.54286920 7.20809400
17.75867490 11.28893520 6.29743245
19.28169480 14.40384360 6.84436695
19.20297300 8.38511660 6.72625560
17.56295730 6.33956880 5.81981475
17.02832760 7.37755160 8.46531330
8.23653990 10.79024540 2.73347745
9.07213320 10.06218760 5.08452480
5.59069410 11.19702640 2.06249160
3.73683690 12.05084260 3.73157355
18.93985740 11.37232820 4.41182610
18.49212300 9.87606920 7.06741965
19.36371990 14.18568020 5.20628595
20.80741590 14.93097140 7.19749980
11.87619390 9.70075180 6.03969315
10.17100440 9.29709520 8.33450220
15.83547690 10.92672280 7.11570090
17.92041990 7.25177020 6.89401035
18.56655660 7.81608300 10.14047910
18.39481500 5.24999480 5.25342090
5.81607090 9.93962700 5.62843005
6.37901760 11.59968740 5.15275230
7.35924000 10.93439040 2.19050250
7.68199320 7.61382140 4.92187590
8.75170200 7.67718620 3.53331720
6.98576700 7.61604900 3.27637335
3.02683980 9.24543400 2.45662860
3.38469480 8.74732880 4.16671305
4.60729950 8.44601580 2.85376860
5.12038980 11.65519700 1.41064605
2.90847930 11.92867500 4.16766960
11.19563640 11.22755700 3.80260080
10.54292670 11.99995460 6.02705070
14.03667450 7.63889860 6.61423815
13.83924360 10.43206720 4.35135165
10.14410820 7.63794640 6.32582625
12.20722350 7.80973300 7.63900125
9.17689260 9.55680380 8.16403170
10.74258240 9.76803260 9.00456255
15.50638500 11.99898080 4.94030220
17.20133730 11.04123960 8.24851050
18.96632970 12.65371780 8.64124905
19.53058740 11.78681720 7.12792335
19.06714500 12.68358280 4.64225835
15.20178330 10.50005640 7.19017950
14.16680760 11.61296600 5.25017295
15.74859750 13.19353000 6.62071350
18.08014830 16.44104960 7.06339725
18.11929980 15.52978600 8.62257255
17.13507090 14.95090700 7.26631860
19.62145680 15.02627200 4.76425080
20.88168360 15.87194620 7.74930810
19.68301530 8.30969020 5.18316105
20.38936260 8.03103880 7.49124525
16.14445710 5.74379660 6.09829650
17.11923750 7.21137340 4.46684895
16.16055270 8.40164340 8.56197690
16.68478950 5.95245500 8.80352925
18.50040030 8.36015500 10.03523535
18.88027800 7.24458560 10.03086555
19.36231380 5.42898500 4.43863290
18.86389890 4.44706220 5.96756850
--------------------------------------------------------------------------------------------------------
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 563020. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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 2395
Maximum index for augmentation-charges 1429 (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) : 0.1489883E+04 (-0.4415164E+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 = 14515.94138511
-Hartree energ DENC = -20001.94848280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.92021163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02452309
eigenvalues EBANDS = -1092.90416331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1489.88342592 eV
energy without entropy = 1489.85890282 energy(sigma->0) = 1489.87525155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.1240817E+04 (-0.1173256E+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 = 14515.94138511
-Hartree energ DENC = -20001.94848280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.92021163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05998485
eigenvalues EBANDS = -2333.75681751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.06623348 eV
energy without entropy = 249.00624862 energy(sigma->0) = 249.04623852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5698859E+03 (-0.5617678E+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 = 14515.94138511
-Hartree energ DENC = -20001.94848280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.92021163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01169375
eigenvalues EBANDS = -2903.59446586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.81970597 eV
energy without entropy = -320.83139972 energy(sigma->0) = -320.82360389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6280812E+02 (-0.6221582E+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 = 14515.94138511
-Hartree energ DENC = -20001.94848280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.92021163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01170040
eigenvalues EBANDS = -2966.40259297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62782644 eV
energy without entropy = -383.63952684 energy(sigma->0) = -383.63172657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1494821E+01 (-0.1487783E+01)
number of electron 183.9999947 magnetization
augmentation part 8.4191951 magnetization
Broyden mixing:
rms(total) = 0.45900E+01 rms(broyden)= 0.45870E+01
rms(prec ) = 0.47656E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20001.94848280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.92021163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01173047
eigenvalues EBANDS = -2967.89744434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.12264775 eV
energy without entropy = -385.13437821 energy(sigma->0) = -385.12655790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5414641E+02 (-0.1766696E+02)
number of electron 183.9999978 magnetization
augmentation part 6.1254729 magnetization
Broyden mixing:
rms(total) = 0.22386E+01 rms(broyden)= 0.22369E+01
rms(prec ) = 0.22769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0286
1.0286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20441.93418288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.46214721
PAW double counting = 9941.71477724 -9796.41810154
entropy T*S EENTRO = 0.00925705
eigenvalues EBANDS = -2493.99322141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -330.97623362 eV
energy without entropy = -330.98549067 energy(sigma->0) = -330.97931930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2804564E+01 (-0.2289593E+01)
number of electron 183.9999962 magnetization
augmentation part 6.0734014 magnetization
Broyden mixing:
rms(total) = 0.11989E+01 rms(broyden)= 0.11982E+01
rms(prec ) = 0.12337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
0.9622 1.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20527.99262667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.58818457
PAW double counting = 14052.11599243 -13907.20101953
entropy T*S EENTRO = 0.03876863
eigenvalues EBANDS = -2409.90405970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -328.17166956 eV
energy without entropy = -328.21043819 energy(sigma->0) = -328.18459244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1253065E+01 (-0.1037348E+01)
number of electron 183.9999980 magnetization
augmentation part 5.9229397 magnetization
Broyden mixing:
rms(total) = 0.81968E+00 rms(broyden)= 0.81855E+00
rms(prec ) = 0.85501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1238
1.6098 1.1818 0.5799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20601.29147324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.59306224
PAW double counting = 16236.61775546 -16092.24952971
entropy T*S EENTRO = 0.04279702
eigenvalues EBANDS = -2338.81430729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -326.91860481 eV
energy without entropy = -326.96140183 energy(sigma->0) = -326.93287048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8520352E+00 (-0.6797045E+00)
number of electron 183.9999966 magnetization
augmentation part 6.0824987 magnetization
Broyden mixing:
rms(total) = 0.33387E+00 rms(broyden)= 0.33235E+00
rms(prec ) = 0.35572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
2.2300 1.0166 1.0166 0.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20643.58360226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.63814610
PAW double counting = 17480.13398618 -17335.85761352
entropy T*S EENTRO = 0.04851194
eigenvalues EBANDS = -2297.62908871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -326.06656956 eV
energy without entropy = -326.11508150 energy(sigma->0) = -326.08274021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3044536E+00 (-0.1132558E+00)
number of electron 183.9999970 magnetization
augmentation part 6.0345427 magnetization
Broyden mixing:
rms(total) = 0.14028E+00 rms(broyden)= 0.14011E+00
rms(prec ) = 0.15830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
2.2852 1.0368 1.0368 0.6963 0.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20690.08090426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.83224813
PAW double counting = 18397.42672866 -18253.32507134
entropy T*S EENTRO = -0.00353761
eigenvalues EBANDS = -2252.79467022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.76211593 eV
energy without entropy = -325.75857832 energy(sigma->0) = -325.76093673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4859678E-01 (-0.3424602E-01)
number of electron 183.9999970 magnetization
augmentation part 6.0120352 magnetization
Broyden mixing:
rms(total) = 0.83525E-01 rms(broyden)= 0.83455E-01
rms(prec ) = 0.98499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
2.2040 1.5895 1.0148 1.0148 0.5100 0.5100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20704.37255108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.24308966
PAW double counting = 18486.27168578 -18342.15063474
entropy T*S EENTRO = 0.01206679
eigenvalues EBANDS = -2238.90026627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.71351915 eV
energy without entropy = -325.72558594 energy(sigma->0) = -325.71754141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2597620E-01 (-0.5120561E-02)
number of electron 183.9999971 magnetization
augmentation part 6.0128306 magnetization
Broyden mixing:
rms(total) = 0.47860E-01 rms(broyden)= 0.47832E-01
rms(prec ) = 0.62144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
2.1685 2.1685 1.0044 1.0044 0.9233 0.5306 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20719.28827501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.48141146
PAW double counting = 18480.27958857 -18336.10168498
entropy T*S EENTRO = -0.00426714
eigenvalues EBANDS = -2224.23740656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.68754295 eV
energy without entropy = -325.68327581 energy(sigma->0) = -325.68612057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1366406E-01 (-0.1910722E-02)
number of electron 183.9999970 magnetization
augmentation part 6.0106736 magnetization
Broyden mixing:
rms(total) = 0.25342E-01 rms(broyden)= 0.25329E-01
rms(prec ) = 0.38983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
2.4899 2.4899 1.0527 1.0527 0.8865 0.8865 0.5262 0.4920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20734.69146764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.73855071
PAW double counting = 18473.22458673 -18329.01132737
entropy T*S EENTRO = 0.00243858
eigenvalues EBANDS = -2209.11975060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.67387889 eV
energy without entropy = -325.67631747 energy(sigma->0) = -325.67469175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1696941E-02 (-0.1023450E-02)
number of electron 183.9999971 magnetization
augmentation part 6.0101987 magnetization
Broyden mixing:
rms(total) = 0.16572E-01 rms(broyden)= 0.16565E-01
rms(prec ) = 0.26973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
2.5861 2.5861 1.1732 1.1732 0.8974 0.8974 0.9197 0.5298 0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20748.86305567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.92878005
PAW double counting = 18451.32328814 -18307.07902360
entropy T*S EENTRO = 0.00058216
eigenvalues EBANDS = -2195.16584373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.67218195 eV
energy without entropy = -325.67276410 energy(sigma->0) = -325.67237600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7963573E-02 (-0.6620101E-03)
number of electron 183.9999971 magnetization
augmentation part 6.0090477 magnetization
Broyden mixing:
rms(total) = 0.12774E-01 rms(broyden)= 0.12767E-01
rms(prec ) = 0.20194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.9373 2.5712 1.4760 1.1398 0.9350 0.9350 0.9353 0.7650 0.4886 0.5318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20758.57833005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.03366675
PAW double counting = 18437.14619277 -18292.89200736
entropy T*S EENTRO = 0.00080744
eigenvalues EBANDS = -2185.57356578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.68014552 eV
energy without entropy = -325.68095296 energy(sigma->0) = -325.68041467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1125163E-01 (-0.3144487E-03)
number of electron 183.9999971 magnetization
augmentation part 6.0090701 magnetization
Broyden mixing:
rms(total) = 0.74803E-02 rms(broyden)= 0.74775E-02
rms(prec ) = 0.12723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
4.1535 2.4476 2.0409 1.0776 1.0776 0.9257 0.9257 0.9657 0.4886 0.5322
0.7364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20768.06718382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.11250900
PAW double counting = 18420.77705005 -18276.51112121
entropy T*S EENTRO = 0.00212451
eigenvalues EBANDS = -2176.18786639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.69139715 eV
energy without entropy = -325.69352166 energy(sigma->0) = -325.69210532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1051409E-01 (-0.3665141E-03)
number of electron 183.9999971 magnetization
augmentation part 6.0082041 magnetization
Broyden mixing:
rms(total) = 0.54325E-02 rms(broyden)= 0.54291E-02
rms(prec ) = 0.78966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
4.9065 2.4028 2.4028 1.1713 1.1168 1.1168 0.9425 0.9425 0.4885 0.5326
0.7867 0.7662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20776.98632819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.18633124
PAW double counting = 18412.57621852 -18268.30268436
entropy T*S EENTRO = 0.00181238
eigenvalues EBANDS = -2167.36035153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.70191124 eV
energy without entropy = -325.70372363 energy(sigma->0) = -325.70251537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8834943E-02 (-0.1554578E-03)
number of electron 183.9999971 magnetization
augmentation part 6.0076735 magnetization
Broyden mixing:
rms(total) = 0.41408E-02 rms(broyden)= 0.41373E-02
rms(prec ) = 0.55221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
5.4321 2.4244 2.4244 1.3085 1.1690 1.1690 0.9446 0.9446 0.7897 0.7897
0.4885 0.5328 0.6891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20780.70798971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.20001396
PAW double counting = 18415.65236454 -18271.37879476
entropy T*S EENTRO = 0.00168725
eigenvalues EBANDS = -2163.66111816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.71074619 eV
energy without entropy = -325.71243344 energy(sigma->0) = -325.71130860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4896916E-02 (-0.2093155E-04)
number of electron 183.9999971 magnetization
augmentation part 6.0075812 magnetization
Broyden mixing:
rms(total) = 0.29417E-02 rms(broyden)= 0.29409E-02
rms(prec ) = 0.40224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5836
6.2468 2.8468 2.4329 1.9780 0.9838 0.9838 1.1164 1.1164 0.9242 0.9242
0.4885 0.5328 0.8851 0.7104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20782.08948003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.19987749
PAW double counting = 18419.52811173 -18275.25366690
entropy T*S EENTRO = 0.00161783
eigenvalues EBANDS = -2162.28519394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.71564310 eV
energy without entropy = -325.71726094 energy(sigma->0) = -325.71618238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7073606E-02 (-0.4725055E-04)
number of electron 183.9999971 magnetization
augmentation part 6.0075839 magnetization
Broyden mixing:
rms(total) = 0.15458E-02 rms(broyden)= 0.15450E-02
rms(prec ) = 0.21864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6165
6.9302 3.1344 2.2707 2.2348 0.9368 0.9368 1.1365 1.0580 1.0580 0.9443
0.9443 0.4885 0.5328 0.9330 0.7082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20783.52886641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.19274818
PAW double counting = 18425.15248855 -18280.87771503
entropy T*S EENTRO = 0.00167550
eigenvalues EBANDS = -2160.84613820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.72271671 eV
energy without entropy = -325.72439221 energy(sigma->0) = -325.72327521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2830781E-02 (-0.1185542E-04)
number of electron 183.9999971 magnetization
augmentation part 6.0075702 magnetization
Broyden mixing:
rms(total) = 0.11718E-02 rms(broyden)= 0.11716E-02
rms(prec ) = 0.15904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7041
7.4134 3.7652 2.3644 2.3644 1.7053 0.9879 0.9879 0.4885 0.5328 1.0440
1.0440 0.9514 0.9514 1.0080 0.9489 0.7083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20783.89955636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.18768103
PAW double counting = 18425.62026523 -18281.34541794
entropy T*S EENTRO = 0.00166125
eigenvalues EBANDS = -2160.47327141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.72554749 eV
energy without entropy = -325.72720874 energy(sigma->0) = -325.72610124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2621021E-02 (-0.1784980E-04)
number of electron 183.9999971 magnetization
augmentation part 6.0075400 magnetization
Broyden mixing:
rms(total) = 0.71931E-03 rms(broyden)= 0.71888E-03
rms(prec ) = 0.92387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
7.5500 4.1013 2.3996 2.3996 1.8052 0.9536 0.9536 1.1694 1.1694 1.0521
1.0521 0.4885 0.5328 0.8960 0.8960 0.8465 0.7083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20784.11913861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.18188106
PAW double counting = 18425.53902943 -18281.26445841
entropy T*S EENTRO = 0.00166039
eigenvalues EBANDS = -2160.25023307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.72816851 eV
energy without entropy = -325.72982890 energy(sigma->0) = -325.72872197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6629160E-03 (-0.2140678E-05)
number of electron 183.9999971 magnetization
augmentation part 6.0074322 magnetization
Broyden mixing:
rms(total) = 0.55465E-03 rms(broyden)= 0.55452E-03
rms(prec ) = 0.69544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7788
8.0494 4.5621 2.6246 2.6246 1.7250 1.7250 1.2099 1.2099 0.9966 0.9966
0.4885 0.5328 0.9508 0.9508 0.9087 0.9087 0.8471 0.7078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20784.19490572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.18161691
PAW double counting = 18425.26836791 -18280.99396939
entropy T*S EENTRO = 0.00165504
eigenvalues EBANDS = -2160.17468689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.72883143 eV
energy without entropy = -325.73048647 energy(sigma->0) = -325.72938311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5818467E-03 (-0.3632430E-05)
number of electron 183.9999971 magnetization
augmentation part 6.0075331 magnetization
Broyden mixing:
rms(total) = 0.46275E-03 rms(broyden)= 0.46235E-03
rms(prec ) = 0.53058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7452
8.0367 4.9682 2.5749 2.5749 1.8661 1.3238 1.3238 1.1559 1.1559 0.9564
0.9564 0.9683 0.9683 0.4885 0.5328 0.8816 0.8816 0.8355 0.7095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20784.25541594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.18026021
PAW double counting = 18424.17635432 -18279.90165138
entropy T*S EENTRO = 0.00167499
eigenvalues EBANDS = -2160.11372618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.72941327 eV
energy without entropy = -325.73108826 energy(sigma->0) = -325.72997160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8866205E-04 (-0.3520439E-06)
number of electron 183.9999971 magnetization
augmentation part 6.0075120 magnetization
Broyden mixing:
rms(total) = 0.36854E-03 rms(broyden)= 0.36844E-03
rms(prec ) = 0.42773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7670
8.2296 5.3323 2.8126 2.4515 2.1303 1.2614 1.2614 1.3750 1.0116 1.0116
0.4885 0.5328 1.1311 1.1311 0.9623 0.9623 0.8848 0.8848 0.7103 0.7744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20784.26652625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.18049380
PAW double counting = 18424.56147405 -18280.28694079
entropy T*S EENTRO = 0.00166397
eigenvalues EBANDS = -2160.10275742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.72950194 eV
energy without entropy = -325.73116590 energy(sigma->0) = -325.73005659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1416302E-03 (-0.7834496E-06)
number of electron 183.9999971 magnetization
augmentation part 6.0074599 magnetization
Broyden mixing:
rms(total) = 0.27142E-03 rms(broyden)= 0.27106E-03
rms(prec ) = 0.31153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7491
8.4636 5.5325 2.9679 2.3892 2.1823 1.5965 1.0021 1.0021 0.9561 0.9561
1.1606 1.1606 0.4885 0.5328 0.9915 0.9915 1.0642 0.8733 0.8733 0.8381
0.7093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20784.28041273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.18035730
PAW double counting = 18424.49892186 -18280.22445123
entropy T*S EENTRO = 0.00165710
eigenvalues EBANDS = -2160.08880657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.72964357 eV
energy without entropy = -325.73130067 energy(sigma->0) = -325.73019593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4949432E-04 (-0.1519657E-06)
number of electron 183.9999971 magnetization
augmentation part 6.0074691 magnetization
Broyden mixing:
rms(total) = 0.18938E-03 rms(broyden)= 0.18935E-03
rms(prec ) = 0.22495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7869
8.5708 5.8314 3.2047 2.3807 2.3807 1.7446 1.0937 1.0937 1.4884 0.9967
0.9967 1.2009 1.2009 0.4885 0.5328 0.9563 0.9563 0.9883 0.8509 0.8509
0.7104 0.7931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20784.28567674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.18012073
PAW double counting = 18424.36035982 -18280.08580972
entropy T*S EENTRO = 0.00165972
eigenvalues EBANDS = -2160.08343757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.72969306 eV
energy without entropy = -325.73135278 energy(sigma->0) = -325.73024630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7678981E-04 (-0.3433586E-06)
number of electron 183.9999971 magnetization
augmentation part 6.0075002 magnetization
Broyden mixing:
rms(total) = 0.13262E-03 rms(broyden)= 0.13240E-03
rms(prec ) = 0.15175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8054
8.5747 6.2126 3.7217 2.6066 2.3660 1.9915 1.0226 1.0226 1.3086 1.3086
0.9889 0.9889 1.2028 0.4885 0.5328 1.1047 0.9707 0.9707 0.8749 0.8749
0.7097 0.8629 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20784.29280221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.17992953
PAW double counting = 18424.24198815 -18279.96736078
entropy T*S EENTRO = 0.00165727
eigenvalues EBANDS = -2160.07627251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.72976985 eV
energy without entropy = -325.73142712 energy(sigma->0) = -325.73032227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3185640E-04 (-0.1331760E-06)
number of electron 183.9999971 magnetization
augmentation part 6.0074921 magnetization
Broyden mixing:
rms(total) = 0.12803E-03 rms(broyden)= 0.12801E-03
rms(prec ) = 0.13841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8078
8.6880 6.3953 4.0322 2.5768 2.3927 2.0629 1.0210 1.0210 1.3329 1.3329
1.2587 1.2587 1.0048 1.0048 0.4885 0.5328 0.9911 0.9911 0.9150 0.9150
0.7099 0.8286 0.8167 0.8167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20784.29888957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.17999345
PAW double counting = 18424.26455817 -18279.98994677
entropy T*S EENTRO = 0.00166079
eigenvalues EBANDS = -2160.07026848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.72980171 eV
energy without entropy = -325.73146250 energy(sigma->0) = -325.73035530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1244632E-04 (-0.5723605E-07)
number of electron 183.9999971 magnetization
augmentation part 6.0074870 magnetization
Broyden mixing:
rms(total) = 0.53003E-04 rms(broyden)= 0.52964E-04
rms(prec ) = 0.62671E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8409
8.7756 6.6713 4.3283 2.7766 2.4764 1.9387 1.9387 1.0530 1.0530 1.3287
1.3287 0.9927 0.9927 1.1559 1.1559 0.4885 0.5328 0.9705 0.9705 0.7099
0.8755 0.8755 0.9140 0.9140 0.8052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20784.30206745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.18002107
PAW double counting = 18424.32713607 -18280.05253381
entropy T*S EENTRO = 0.00165908
eigenvalues EBANDS = -2160.06711982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.72981415 eV
energy without entropy = -325.73147324 energy(sigma->0) = -325.73036718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1183511E-04 (-0.6418928E-07)
number of electron 183.9999971 magnetization
augmentation part 6.0074813 magnetization
Broyden mixing:
rms(total) = 0.71993E-04 rms(broyden)= 0.71947E-04
rms(prec ) = 0.76586E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8489
8.9070 6.8831 4.6640 2.8235 2.5408 2.0049 2.0049 1.0473 1.0473 1.3214
1.3214 1.2200 1.2200 0.9929 0.9929 0.4885 0.5328 1.0872 0.9671 0.9671
0.8741 0.8741 0.7099 0.9119 0.8339 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20784.30552649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.18006946
PAW double counting = 18424.42272081 -18280.14814983
entropy T*S EENTRO = 0.00165876
eigenvalues EBANDS = -2160.06368940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.72982599 eV
energy without entropy = -325.73148474 energy(sigma->0) = -325.73037891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4554344E-05 (-0.2229723E-07)
number of electron 183.9999971 magnetization
augmentation part 6.0074813 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14515.94138511
-Hartree energ DENC = -20784.30695769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.18008135
PAW double counting = 18424.40545024 -18280.13088671
entropy T*S EENTRO = 0.00165976
eigenvalues EBANDS = -2160.06226819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.72983054 eV
energy without entropy = -325.73149030 energy(sigma->0) = -325.73038380
--------------------------------------------------------------------------------------------------------
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 -57.7813 2 -57.3634 3 -58.0933 4 -58.6880 5 -61.3794
6 -58.0292 7 -92.9260 8 -93.7757 9 -93.5240 10 -93.9568
11 -92.9121 12 -95.4447 13 -93.7520 14 -93.8875 15 -92.2136
16 -94.2115 17 -78.9948 18 -79.4833 19 -80.5035 20 -80.3236
21 -78.8135 22 -80.4936 23 -81.2595 24 -80.5410 25 -72.3572
26 -72.9227 27 -75.0092 28 -72.8720 29 -73.4142 30 -72.9839
31 -41.7100 32 -41.5813 33 -42.4591 34 -41.2867 35 -41.1653
36 -41.4050 37 -41.6814 38 -41.7013 39 -41.5930 40 -45.4320
41 -45.0780 42 -39.4499 43 -40.1190 44 -39.2146 45 -40.3031
46 -39.5980 47 -40.3604 48 -43.4742 49 -43.9327 50 -42.1804
51 -41.7295 52 -41.8023 53 -41.5259 54 -41.0808 55 -51.6139
56 -41.6826 57 -38.9501 58 -42.2294 59 -42.1436 60 -41.9965
61 -45.2980 62 -43.9700 63 -39.6838 64 -40.8525 65 -38.8311
66 -38.2171 67 -42.2178 68 -40.7979 69 -64.6806 70 -55.4993
71 -42.2331 72 -42.5099
E-fermi : -3.9343 XC(G=0): -1.0487 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.8284 2.00000
2 -25.7073 2.00000
3 -25.2061 2.00000
4 -24.6310 2.00000
5 -24.3355 2.00000
6 -24.2239 2.00000
7 -23.5742 2.00000
8 -22.9048 2.00000
9 -22.8742 2.00000
10 -21.5984 2.00000
11 -21.2488 2.00000
12 -20.7528 2.00000
13 -20.2057 2.00000
14 -19.2836 2.00000
15 -17.6785 2.00000
16 -17.1549 2.00000
17 -17.0105 2.00000
18 -16.6323 2.00000
19 -16.4460 2.00000
20 -16.2498 2.00000
21 -15.7018 2.00000
22 -14.4833 2.00000
23 -13.9568 2.00000
24 -13.7488 2.00000
25 -13.6234 2.00000
26 -13.5302 2.00000
27 -13.0966 2.00000
28 -12.7517 2.00000
29 -12.7122 2.00000
30 -12.5817 2.00000
31 -12.5609 2.00000
32 -12.5000 2.00000
33 -11.8173 2.00000
34 -11.5479 2.00000
35 -11.2456 2.00000
36 -11.1391 2.00000
37 -10.9958 2.00000
38 -10.9343 2.00000
39 -10.7358 2.00000
40 -10.4535 2.00000
41 -10.3950 2.00000
42 -10.3615 2.00000
43 -10.2288 2.00000
44 -10.1144 2.00000
45 -10.0458 2.00000
46 -9.8545 2.00000
47 -9.8008 2.00000
48 -9.7595 2.00000
49 -9.7404 2.00000
50 -9.5712 2.00000
51 -9.4471 2.00000
52 -9.3666 2.00000
53 -9.3454 2.00000
54 -9.1383 2.00000
55 -9.0693 2.00000
56 -8.9816 2.00000
57 -8.7076 2.00000
58 -8.6706 2.00000
59 -8.4976 2.00000
60 -8.4605 2.00000
61 -8.3201 2.00000
62 -8.2831 2.00000
63 -8.0948 2.00000
64 -8.0635 2.00000
65 -7.8962 2.00000
66 -7.7820 2.00000
67 -7.7194 2.00000
68 -7.7070 2.00000
69 -7.6030 2.00000
70 -7.4124 2.00000
71 -7.3537 2.00000
72 -7.3092 2.00000
73 -7.2564 2.00000
74 -7.1005 2.00000
75 -7.0341 2.00000
76 -6.9718 2.00000
77 -6.7970 2.00000
78 -6.7542 2.00000
79 -6.6915 2.00000
80 -6.6461 2.00000
81 -6.5285 2.00000
82 -6.4162 2.00000
83 -6.2118 2.00000
84 -6.2036 2.00000
85 -5.9214 2.00000
86 -5.7378 2.00000
87 -5.6675 2.00000
88 -5.4131 2.00000
89 -5.1601 2.00000
90 -5.1028 2.00000
91 -4.5850 2.00004
92 -4.0774 1.93035
93 -3.7912 0.06962
94 -3.2393 -0.00001
95 -2.2516 -0.00000
96 -1.4710 -0.00000
97 -1.2988 -0.00000
98 -1.0517 -0.00000
99 -0.9727 -0.00000
100 -0.7977 -0.00000
101 -0.7158 -0.00000
102 -0.6219 -0.00000
103 -0.4959 -0.00000
104 -0.4049 -0.00000
105 -0.2891 -0.00000
106 -0.1739 -0.00000
107 -0.0679 -0.00000
108 -0.0068 -0.00000
109 0.0297 -0.00000
110 0.0828 -0.00000
111 0.1704 -0.00000
112 0.2062 -0.00000
113 0.2770 -0.00000
114 0.3097 -0.00000
115 0.3867 -0.00000
116 0.4322 -0.00000
117 0.4613 -0.00000
118 0.4922 -0.00000
119 0.5483 -0.00000
120 0.5572 -0.00000
121 0.6383 -0.00000
122 0.6618 -0.00000
123 0.7136 -0.00000
124 0.7456 -0.00000
125 0.7518 -0.00000
126 0.7844 -0.00000
127 0.8189 -0.00000
128 0.8438 -0.00000
129 0.8864 -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
10.189 13.549 0.001 0.003 -0.002 -0.004 -0.009 0.006
13.549 18.017 0.002 0.003 -0.003 -0.005 -0.011 0.008
0.001 0.002 -4.328 0.002 -0.002 8.472 -0.003 0.004
0.003 0.003 0.002 -4.325 0.001 -0.003 8.466 -0.001
-0.002 -0.003 -0.002 0.001 -4.322 0.004 -0.001 8.460
-0.004 -0.005 8.472 -0.003 0.004 -18.717 0.005 -0.008
-0.009 -0.011 -0.003 8.466 -0.001 0.005 -18.707 0.002
0.006 0.008 0.004 -0.001 8.460 -0.008 0.002 -18.695
total augmentation occupancy for first ion, spin component: 1
6.938 -2.892 0.086 0.199 -0.038 0.013 0.029 -0.007
-2.892 1.234 -0.071 -0.148 0.052 -0.007 -0.015 0.005
0.086 -0.071 1.570 -0.002 0.001 0.135 -0.004 0.005
0.199 -0.148 -0.002 1.542 -0.030 -0.004 0.124 -0.005
-0.038 0.052 0.001 -0.030 1.550 0.005 -0.005 0.118
0.013 -0.007 0.135 -0.004 0.005 0.012 -0.001 0.001
0.029 -0.015 -0.004 0.124 -0.005 -0.001 0.010 -0.001
-0.007 0.005 0.005 -0.005 0.118 0.001 -0.001 0.009
------------------------ 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 5129.78622 4042.86310 5343.27954 398.80396 -538.04600 1343.78195
Hartree 6986.47285 6081.02386 7716.80768 416.44274 -412.93771 1242.25388
E(xc) -718.52611 -719.72224 -719.42234 0.84572 -1.23592 0.42123
Local -14080.91180-12028.11622-15045.50718 -833.45832 917.65275 -2576.39363
n-local -53.14886 -46.34374 -58.61253 -10.76161 11.69617 -1.19319
augment 7.60742 5.56467 9.04382 1.11412 0.89702 -0.16453
Kinetic 2714.79423 2746.55355 2733.31310 4.42019 23.06318 -12.78435
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1632888 94.5857240 -8.3351777 -22.5931994 1.0894840 -4.0786273
in kB -0.2070883 16.8381225 -1.4838259 -4.0220347 0.1939496 -0.7260760
external PRESSURE = 5.0490694 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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0.544E+02 0.181E+03 0.414E+02 -.542E+02 -.178E+03 -.417E+02 0.596E-01 -.263E+01 0.460E+00 0.632E-04 -.205E-04 0.128E-04
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0.116E+03 -.180E+03 0.158E+03 -.123E+03 0.194E+03 -.176E+03 0.346E+01 0.345E+01 -.934E+00 -.149E-04 -.192E-04 0.167E-04
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-.280E+02 -.905E+01 -.813E+02 0.279E+02 0.864E+01 0.841E+02 -.102E+01 0.118E+00 -.442E+01 -.248E-05 0.940E-05 0.390E-05
-.735E+02 0.150E+02 -.102E+02 0.753E+02 -.152E+02 0.103E+02 -.249E+01 0.259E+01 0.865E+00 0.103E-04 0.328E-05 -.537E-05
-.224E+02 -.313E+02 0.424E+02 0.224E+02 0.291E+02 -.432E+02 -.255E+00 -.208E+01 -.206E+00 0.733E-05 0.597E-05 -.306E-05
0.823E+02 0.488E+02 -.409E+02 -.116E+03 -.743E+02 0.486E+02 0.133E+02 0.841E+01 -.894E+00 0.566E-05 0.730E-05 0.409E-05
0.295E+02 -.345E+02 0.310E+02 -.297E+02 0.342E+02 -.311E+02 0.681E+00 -.408E+00 0.274E+00 -.330E-05 -.252E-05 -.680E-05
0.226E+02 -.579E+02 -.543E+01 -.232E+02 0.574E+02 0.525E+01 -.117E+00 -.863E+00 -.222E+00 0.571E-05 0.483E-06 0.496E-05
0.634E+01 -.850E+02 0.156E+02 -.648E+01 0.910E+02 -.181E+02 -.150E+00 -.514E+01 0.250E+01 0.104E-04 -.255E-04 0.890E-05
0.229E+01 -.352E+02 -.756E+02 -.203E+01 0.356E+02 0.810E+02 -.273E+00 -.293E+00 -.541E+01 0.649E-05 -.764E-05 0.245E-05
0.613E+02 -.164E+02 -.312E+00 -.671E+02 0.136E+02 -.109E+01 0.486E+01 0.279E+01 0.136E+01 0.171E-04 -.352E-05 0.760E-05
-.391E+02 -.982E+02 0.734E+02 0.412E+02 0.104E+03 -.774E+02 -.209E+01 -.668E+01 0.369E+01 0.125E-04 0.162E-04 -.145E-04
-.425E+02 -.883E+02 -.494E+02 0.427E+02 0.893E+02 0.502E+02 -.600E+00 -.460E+01 -.268E+01 -.104E-04 -.652E-04 -.273E-04
-.506E+02 0.143E+02 0.469E+02 0.508E+02 -.143E+02 -.478E+02 -.756E+00 0.314E-01 0.243E+01 0.123E-04 -.234E-05 0.923E-05
-.738E+02 0.216E+02 -.191E+02 0.768E+02 -.223E+02 0.214E+02 -.278E+01 0.886E+00 -.168E+01 0.140E-04 -.593E-05 -.115E-04
0.401E+02 0.457E+02 0.557E+01 -.419E+02 -.466E+02 -.497E+01 0.244E+01 0.973E+00 -.237E+00 0.160E-05 0.811E-05 -.606E-05
0.102E+02 0.647E+01 0.543E+02 -.102E+02 -.614E+01 -.548E+02 0.666E+00 -.106E+01 0.175E+01 0.168E-05 -.600E-05 0.997E-05
0.331E+02 -.176E+00 -.350E+02 -.378E+02 0.566E+01 0.355E+02 0.259E+01 -.311E+01 -.334E+00 0.547E-05 0.526E-05 -.981E-05
0.150E+02 0.571E+02 -.303E+02 -.159E+02 -.595E+02 0.309E+02 0.617E+00 0.295E+01 -.716E+00 0.740E-05 0.741E-05 -.164E-04
-.758E+01 -.855E+02 -.252E+02 -.866E+01 0.226E+03 -.851E+00 0.381E+01 -.220E+02 0.422E+01 -.526E-06 -.158E-04 -.211E-04
-.682E+02 0.101E+03 -.207E+02 0.106E+03 -.169E+03 0.854E+01 -.896E+01 0.179E+02 0.322E+01 -.811E-05 0.174E-04 -.253E-04
-.610E+02 0.200E+02 0.531E+02 0.595E+02 -.201E+02 -.522E+02 -.247E+01 -.415E+00 0.220E+01 -.360E-05 0.105E-04 0.225E-04
-.414E+02 0.746E+02 -.275E+02 0.415E+02 -.753E+02 0.277E+02 -.177E+01 0.309E+01 -.262E+01 0.766E-06 0.318E-04 -.704E-05
-----------------------------------------------------------------------------------------------
0.911E+02 -.398E+02 0.206E+02 -.234E-12 0.398E-12 -.313E-12 -.911E+02 0.398E+02 -.206E+02 0.321E-03 -.392E-03 -.688E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.19718 10.55874 4.78880 -0.674874 0.387799 -0.438482
7.77286 8.00654 3.90292 0.264201 0.414015 0.149916
3.82665 9.17032 3.23050 0.378636 -0.474431 -0.088118
18.74366 12.68597 7.49511 2.576107 -2.581715 -0.878256
15.52472 11.53234 6.21473 -2.929234 17.674985 -18.707761
18.04499 15.47132 7.52885 -0.463216 0.715619 0.350356
7.81560 9.86249 4.08684 0.232035 0.635317 -1.101964
4.79295 10.76539 3.50295 0.041367 0.140536 -0.256072
10.70166 10.77094 5.25460 -0.828030 -0.543136 -2.021017
13.80076 9.58032 6.01580 -3.845417 -1.437099 -1.464843
11.04920 8.54287 7.20809 0.997088 -1.320908 -4.502685
17.75867 11.28894 6.29743 3.265178 0.317650 -0.330521
19.28169 14.40384 6.84437 0.559617 -2.190274 0.735071
19.20297 8.38512 6.72626 0.148077 1.197203 -2.544305
17.56296 6.33957 5.81981 -12.320422 0.343786 -8.427854
17.02833 7.37755 8.46531 4.674036 -3.065741 1.369184
8.23654 10.79025 2.73348 -2.197518 -0.591052 -0.466278
9.07213 10.06219 5.08452 3.294808 1.126562 1.538029
5.59069 11.19703 2.06249 1.094112 -1.521017 2.383846
3.73684 12.05084 3.73157 1.596953 -0.001573 -0.550067
18.93986 11.37233 4.41183 -1.648177 4.534189 3.933035
18.49212 9.87607 7.06742 -0.345085 0.341095 -1.062780
19.36372 14.18568 5.20629 -0.311877 0.531432 -0.850542
20.80742 14.93097 7.19750 0.859749 3.466103 2.191833
11.87619 9.70075 6.03969 0.981835 -0.618786 0.412845
10.17100 9.29710 8.33450 -2.513606 0.660537 1.207019
15.83548 10.92672 7.11570 25.092702 3.138033 11.225987
17.92042 7.25177 6.89401 2.902441 8.506416 11.889153
18.56656 7.81608 10.14048 -18.379702 -69.409875 28.313521
18.39481 5.24999 5.25342 12.548406 -10.712865 -4.873911
5.81607 9.93963 5.62843 0.113179 0.211689 -0.146898
6.37902 11.59969 5.15275 0.057520 -0.447437 0.007528
7.35924 10.93439 2.19050 1.715480 -0.012966 0.924003
7.68199 7.61382 4.92188 -0.155890 -0.212659 0.118630
8.75170 7.67719 3.53332 0.021168 -0.051876 -0.159710
6.98577 7.61605 3.27637 -0.435412 -0.339838 -0.341616
3.02684 9.24543 2.45663 0.381783 0.039191 0.347609
3.38469 8.74733 4.16671 0.244369 0.211170 -0.469112
4.60730 8.44602 2.85377 -0.703246 0.286071 0.269520
5.12039 11.65520 1.41065 -1.397310 1.312165 -1.813031
2.90848 11.92868 4.16767 -1.143926 -0.280020 0.651433
11.19564 11.22756 3.80260 -0.378716 -0.621474 1.304625
10.54293 11.99995 6.02705 -0.211475 0.329905 0.441604
14.03667 7.63890 6.61424 -0.128002 1.793106 -0.774860
13.83924 10.43207 4.35135 0.213544 -0.008033 1.517146
10.14411 7.63795 6.32583 0.447716 0.486879 0.676571
12.20722 7.80973 7.63900 0.593285 -0.563212 0.815682
9.17689 9.55680 8.16403 1.167240 0.074433 0.642653
10.74258 9.76803 9.00456 -0.383825 0.874494 0.955869
15.50639 11.99898 4.94030 1.091867 -2.170663 2.427185
17.20134 11.04124 8.24851 -0.859177 0.433359 -1.100558
18.96633 12.65372 8.64125 -1.128135 -0.287915 -1.560714
19.53059 11.78682 7.12792 -0.759537 2.357105 0.925657
19.06714 12.68358 4.64226 -0.255430 -4.298951 -1.009371
15.20178 10.50006 7.19018 -20.816782 -17.054832 6.750334
14.16681 11.61297 5.25017 0.441732 -0.765816 0.174338
15.74860 13.19353 6.62071 -0.711369 -1.420242 -0.405423
18.08015 16.44105 7.06340 -0.289683 0.900355 -0.043717
18.11930 15.52979 8.62257 -0.020739 0.124184 -0.020872
17.13507 14.95091 7.26632 -0.944657 -0.010433 -0.039642
19.62146 15.02627 4.76425 -0.029601 -0.634895 -0.277726
20.88168 15.87195 7.74931 -0.364379 -3.553913 -1.919459
19.68302 8.30969 5.18316 -0.568709 0.115948 1.507273
20.38936 8.03104 7.49125 0.269438 0.208321 0.678049
16.14446 5.74380 6.09830 0.709310 0.109107 0.362040
17.11924 7.21137 4.46685 0.655574 -0.733346 1.251636
16.16055 8.40164 8.56198 -2.174058 2.374754 0.194398
16.68479 5.95246 8.80353 -0.330315 0.499010 -0.047549
18.50040 8.36016 10.03524 -12.431837 118.968431 -21.800246
18.88028 7.24459 10.03087 29.020595 -49.809320 -8.910975
19.36231 5.42899 4.43863 -3.932534 -0.554802 3.137424
18.86390 4.44706 5.96757 -1.639244 2.460159 -2.374064
-----------------------------------------------------------------------------------
total drift: 0.050908 0.008184 0.006469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -325.7298305425 eV
energy without entropy= -325.7314903022 energy(sigma->0) = -325.73038380
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.462 0.013 2.144
2 0.674 1.517 0.018 2.210
3 0.668 1.475 0.016 2.158
4 0.673 1.331 0.011 2.015
5 0.727 1.433 0.076 2.236
6 0.679 1.560 0.018 2.258
7 0.669 0.958 0.335 1.961
8 0.668 0.921 0.293 1.881
9 0.669 0.882 0.207 1.759
10 0.832 0.632 0.073 1.538
11 0.694 1.018 0.255 1.967
12 0.699 0.635 0.167 1.501
13 0.681 0.996 0.345 2.022
14 0.677 0.943 0.249 1.869
15 0.739 1.241 0.495 2.475
16 0.708 0.901 0.147 1.756
17 1.253 2.891 0.009 4.154
18 1.234 2.941 0.004 4.180
19 1.239 2.977 0.011 4.227
20 1.243 2.957 0.011 4.210
21 1.298 2.635 0.003 3.937
22 1.248 2.898 0.005 4.150
23 1.245 2.948 0.010 4.204
24 1.251 2.881 0.008 4.141
25 0.983 2.081 0.005 3.069
26 0.960 2.289 0.014 3.262
27 1.067 2.470 0.060 3.597
28 0.999 2.326 0.009 3.334
29 1.126 2.699 0.033 3.858
30 0.997 2.165 0.011 3.173
31 0.158 0.002 0.000 0.160
32 0.156 0.002 0.000 0.158
33 0.134 0.005 0.000 0.139
34 0.162 0.002 0.000 0.165
35 0.162 0.002 0.000 0.164
36 0.167 0.002 0.000 0.169
37 0.158 0.002 0.000 0.160
38 0.158 0.002 0.000 0.160
39 0.156 0.002 0.000 0.158
40 0.169 0.007 0.001 0.176
41 0.162 0.007 0.001 0.169
42 0.139 0.000 0.000 0.139
43 0.155 0.001 0.000 0.156
44 0.115 0.000 0.000 0.115
45 0.118 0.000 0.000 0.118
46 0.145 0.001 0.000 0.145
47 0.157 0.001 0.000 0.158
48 0.151 0.004 0.000 0.155
49 0.164 0.004 0.000 0.169
50 0.113 0.001 0.000 0.115
51 0.102 0.000 0.000 0.103
52 0.146 0.002 0.000 0.147
53 0.137 0.002 0.000 0.139
54 0.096 0.002 0.000 0.098
55 0.259 0.014 0.001 0.274
56 0.103 0.001 0.000 0.104
57 0.120 0.000 0.000 0.120
58 0.166 0.002 0.000 0.169
59 0.160 0.002 0.000 0.162
60 0.163 0.002 0.000 0.166
61 0.150 0.005 0.000 0.156
62 0.125 0.003 0.000 0.128
63 0.138 0.000 0.000 0.138
64 0.154 0.001 0.000 0.155
65 0.146 0.001 0.000 0.147
66 0.138 0.000 0.000 0.138
67 0.167 0.001 0.000 0.168
68 0.146 0.001 0.000 0.147
69 0.416 0.026 0.002 0.444
70 0.333 0.019 0.001 0.353
71 0.114 0.001 0.000 0.115
72 0.130 0.002 0.000 0.132
--------------------------------------------------
tot 33.88 55.20 2.92 91.99
total amount of memory used by VASP MPI-rank0 563020. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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): 711.706
User time (sec): 635.922
System time (sec): 75.785
Elapsed time (sec): 713.386
Maximum memory used (kb): 1305444.
Average memory used (kb): N/A
Minor page faults: 435735
Major page faults: 0
Voluntary context switches: 12942